Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF3 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.8532,.2744,1.044;-.9698,.6627,-.7599;-1.4302,.4928,1.7773;.1911,1.5101,.9253;.2557,-.8762,1.2188;1.7959,-.6261,-.239;-1.9553,-1.8491,-.3255;-1.6828,-1.1232,.2804;-.7255,.7158,-1.705;.1998,.4308,-1.6837;-1.7315,-1.4599,-1.1754;1.9168,.8799,-.3242;.8839,-1.6455,1.0601;.3237,-2.2287,.5394;.8104,2.2616,.6733;.4306,2.5528,-.1592;2.0922,.0802,-.8441; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187234/Gau-28821.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187234/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 1 2 4 5 6 6 7 7 9 12 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 15 17 14 16 1.8489 0.9583 1.6221 1.6075 1.7957 0.9776 1.0059 1.0058 1.8864 0.9761 0.984 0.9612 0.9685 2.0319 0.9698 0.9618 0.9602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 3 3 3 4 4 5 1 1 13 8 1 2 15 5 5 6 4 4 12 6 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 12 13 13 13 15 15 15 17 3 4 5 8 4 5 8 5 8 8 9 13 17 11 7 10 17 6 14 14 12 16 16 12 131.3583 79.0016 107.4479 73.7049 105.6709 119.6881 102.9728 96.2637 149.2193 78.9216 159.8686 163.9815 164.7266 100.4503 164.552 101.6259 157.2766 89.8422 100.686 103.6748 87.1431 101.5515 89.7715 102.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 1 1 4 4 15 15 6 6 -1 -2 176.1769 estimate D2E/DX2|estimate D2E/DX2 170.3 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 8 2 2 3 3 5 5 8 8 2 3 4 8 2 3 4 5 1 1 1 17 17 13 11 17 17 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 6 6 7 12 12 12 2 2 2 2 15 15 15 15 15 15 15 15 5 5 5 5 8 8 8 8 9 13 13 13 13 17 8 15 15 17 9 9 9 9 12 16 12 16 12 16 12 16 13 13 13 13 7 7 7 7 10 6 14 5 14 12 1 4 16 6 175.1309 73.8567 -19.3203 -91.759 -70.0661 19.111 160.7448 -110.0781 36.2099 125.387 -44.2747 44.9024 -23.1171 144.4311 -103.5219 45.7064 41.0084 170.7337 12.5499 -71.0503 -9.3482 62.9477 -40.9425 0.7072 101.6697 34.2287 -32.257 32.7467 -68.8311 -63.1265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 294.8867242982 17 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= 198 RedAO= T EigKep= 3.69D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00168 0.00229 0.00475 0.00506 0.00706 0.01705 0.01991 0.02495 0.02900 0.03625 0.03992 0.04607 0.05088 0.05514 0.06172 0.06447 0.07153 0.07587 0.08189 0.08372 0.08850 0.09718 0.09841 0.10329 0.12469 0.13908 0.16292 0.17253 0.17628 0.19392 0.21049 0.24409 0.30201 0.44116 0.45155 0.50425 0.51557 0.51930 0.52854 0.54302 0.55161 0.55380 0.56234 0.57489 -2.05758265e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.48104 1.81623 3.05850 3.26838 3.41812 1.85671 1.91612 1.88042 3.60789 1.84876 1.86864 1.82879 1.83992 3.66947 1.84436 1.82894 1.81788 2.30375 1.40559 1.79490 1.25664 1.86481 2.15394 1.85156 1.62388 2.55214 1.30576 2.80491 2.79079 2.82972 1.74957 2.83729 1.78168 2.76910 1.59531 1.75205 1.86006 1.58685 1.80289 1.77483 1.78898 3.04862 3.02686 -2.95954 1.50512 -0.08285 -1.28907 -1.11577 0.65338 2.89102 -1.62302 0.67460 2.44375 -0.51047 1.25868 -0.39892 2.50741 -1.81226 0.77095 0.75596 3.01927 0.10733 -1.15147 -0.54764 1.13095 -0.73886 -0.12273 1.64476 0.69080 -0.68826 0.47674 -1.33460 -1.10845 0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00073 0.00002 -0.00121 -0.00049 -0.00029 0.00005 0.00020 0.00010 -0.00013 0.00004 0.00008 0.00004 0.00004 -0.00057 0.00003 0.00002 -0.00001 -0.00006 0.00000 0.00032 0.00018 -0.00005 -0.00045 -0.00051 0.00095 0.00049 -0.00024 0.00012 0.00033 -0.00021 -0.00007 -0.00002 -0.00027 0.00033 -0.00041 -0.00001 -0.00007 -0.00057 0.00020 0.00030 0.00010 -0.00014 0.00044 0.00084 0.00091 -0.00002 0.00031 -0.00036 -0.00017 -0.00034 -0.00014 -0.00021 -0.00001 -0.00068 -0.00048 0.00118 0.00048 0.00096 0.00117 -0.00145 -0.00140 -0.00075 -0.00184 -0.00042 -0.00100 -0.00085 0.00003 -0.00011 0.00015 0.00153 0.00113 0.00102 -0.00155 0.00058 -0.00000 0.00006 -0.00011 0.00037 -0.00002 -0.00003 -0.00001 0.00062 -0.00005 -0.00003 0.00001 0.00002 0.00022 -0.00002 -0.00001 -0.00001 0.00005 0.00010 -0.00018 -0.00023 0.00001 0.00005 -0.00006 0.00018 0.00001 -0.00004 0.00009 -0.00013 -0.00014 -0.00003 0.00002 0.00006 0.00004 0.00006 0.00001 0.00007 -0.00000 0.00005 0.00022 0.00011 -0.00003 -0.00003 0.00035 0.00025 0.00001 0.00006 0.00027 0.00049 0.00019 0.00041 0.00004 0.00026 -0.00014 0.00007 0.00028 -0.00001 0.00014 0.00009 -0.00016 -0.00011 0.00022 -0.00006 -0.00044 -0.00007 -0.00015 -0.00035 -0.00032 0.00015 0.00018 -0.00018 -0.00024 0.00023 -0.00016 0.00002 -0.00115 -0.00060 0.00009 0.00003 0.00017 0.00008 0.00049 -0.00000 0.00004 0.00004 0.00006 -0.00034 0.00001 0.00002 -0.00002 -0.00000 0.00010 0.00014 -0.00005 -0.00005 -0.00040 -0.00056 0.00113 0.00050 -0.00028 0.00020 0.00020 -0.00035 -0.00010 -0.00001 -0.00021 0.00038 -0.00035 0.00000 -0.00000 -0.00057 0.00025 0.00052 0.00022 -0.00017 0.00041 0.00118 0.00116 -0.00001 0.00037 -0.00009 0.00032 -0.00015 0.00026 -0.00016 0.00025 -0.00082 -0.00041 0.00146 0.00046 0.00110 0.00125 -0.00161 -0.00151 -0.00054 -0.00190 -0.00086 -0.00107 -0.00100 -0.00032 -0.00043 0.00029 0.00172 0.00095 0.00078 -0.00132 3.48088 1.81625 3.05735 3.26778 3.41821 1.85674 1.91629 1.88051 3.60838 1.84875 1.86868 1.82883 1.83998 3.66913 1.84437 1.82896 1.81786 2.30375 1.40569 1.79503 1.25659 1.86476 2.15354 1.85099 1.62501 2.55263 1.30548 2.80511 2.79099 2.82937 1.74948 2.83729 1.78148 2.76948 1.59496 1.75205 1.86005 1.58628 1.80314 1.77535 1.78919 3.04845 3.02727 -2.95835 1.50628 -0.08286 -1.28870 -1.11585 0.65370 2.89087 -1.62275 0.67444 2.44400 -0.51129 1.25826 -0.39746 2.50787 -1.81116 0.77220 0.75436 3.01776 0.10680 -1.15337 -0.54850 1.12987 -0.73986 -0.12305 1.64434 0.69109 -0.68654 0.47769 -1.33382 -1.10977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000012 0.001572 0.000511 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.006266e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 12 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 15 17 14 16 1.8421 0.9611 1.6185 1.7296 1.8088 0.9825 1.014 0.9951 1.9092 0.9783 0.9888 0.9678 0.9736 1.9418 0.976 0.9678 0.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 5 1 1 13 8 1 2 15 5 5 6 4 4 12 6 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 12 13 13 13 15 15 15 17 3 4 5 8 4 5 8 5 8 8 9 13 17 11 7 10 17 6 14 14 12 16 16 12 131.9953 80.5342 102.8399 71.9999 106.8455 123.4118 106.0865 93.0415 146.2266 74.8143 160.7093 159.9005 162.1309 100.2431 162.5649 102.0828 158.6577 91.4047 100.3853 106.5734 90.9198 103.2978 101.6904 102.5008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 1 4 15 6 -1 174.673 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 4 5 8 2 2 3 3 5 5 8 8 2 3 4 8 2 3 4 5 1 1 1 17 17 13 11 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 6 6 7 12 12 2 2 2 2 15 15 15 15 15 15 15 15 5 5 5 5 8 8 8 8 9 13 13 13 13 17 8 15 15 9 9 9 9 12 16 12 16 12 16 12 16 13 13 13 13 7 7 7 7 10 6 14 5 14 12 1 4 16 -169.569 86.2369 -4.7469 -73.8583 -63.9287 37.436 165.6432 -92.9921 38.6519 140.0166 -29.2479 72.1168 -22.8562 143.6637 -103.8348 44.1721 43.3135 172.9913 6.1497 -65.9741 -31.3773 64.7986 -42.3335 -7.0321 94.2381 39.5799 -39.4342 27.3154 -76.4671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0162598857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.8532,.2744,1.044;-.9698,.6627,-.7599;-1.4302,.4928,1.7773;.1911,1.5101,.9253;.2557,-.8762,1.2188;1.7959,-.6261,-.239;-1.9553,-1.8491,-.3255;-1.6828,-1.1232,.2805;-.7255,.7158,-1.705;.1998,.4308,-1.6837;-1.7315,-1.4599,-1.1754;1.9168,.8799,-.3242;.8839,-1.6455,1.0601;.3237,-2.2287,.5394;.8104,2.2616,.6733;.4306,2.5528,-.1592;2.0922,.0802,-.8441; 0.000000 1.848888 0.000000 0.958258 2.584187 0.000000 1.622148 2.214809 2.095080 0.000000 1.607519 2.790129 2.242376 2.405097 0.000000 3.078100 3.095349 3.965446 2.914440 2.135343 0.000000 2.756716 2.732877 3.190852 4.177917 2.867007 3.946479 0.000000 1.795741 2.186304 2.217101 3.295646 2.167819 3.552283 0.984036 0.000000 2.787128 0.977582 3.559820 2.896384 3.470660 3.210539 3.161314 2.870590 0.000000 2.928137 1.508383 3.826152 2.823452 3.183666 2.398304 3.418602 3.133239 0.968486 0.000000 2.950485 2.293055 3.552773 4.114589 3.165726 3.743633 0.961213 1.495120 2.454822 2.750063 0.000000 3.148290 2.927365 3.971003 2.221867 2.867720 1.513166 4.737114 4.163590 2.985862 2.235643 4.416916 0.000000 2.589176 3.475042 3.231327 3.233524 1.005790 1.886407 3.165800 2.732923 3.976389 3.508200 3.445618 3.059522 0.000000 2.811653 3.423587 3.466252 3.760942 1.515068 2.311160 2.466983 2.305548 3.848128 3.468454 2.784862 3.598154 0.961803 0.000000 2.617960 2.789166 3.060681 1.005901 3.232792 3.184674 5.054102 4.222218 3.225575 3.046354 4.871169 2.031894 3.926889 4.518562 0.000000 2.878660 2.427848 3.384683 1.523379 3.699627 3.460603 5.009624 4.262928 2.664662 2.623088 4.670008 2.243891 4.395203 4.833417 0.960215 0.000000 3.504001 3.117999 4.410109 2.964695 2.922792 0.976117 4.513644 4.118692 3.014064 2.099750 4.135464 0.969766 2.839714 3.220611 2.950267 3.056778 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.351,-.4203,1.2868;.1002,-1.3909,-.2667;.5634,-.6974,2.1792;-1.2684,-.4438,1.1945;.5282,1.1216,.8685;-.6714,1.5504,-.8453;2.6672,-.4551,-.2077;1.9442,-.4681,.4598;-.1111,-1.591,-1.2;-.4838,-.7491,-1.5005;2.2122,-.834,-.9649;-1.9071,.7151,-.5903;.7149,1.9709,.3629;1.5136,1.7235,-.1124;-2.2459,-.535,.9753;-2.2391,-1.2836,.3741;-1.4127,1.1251,-1.3169; 1.9935621 1.3795002 1.2446962 -18.96509 -18.96376 -18.96349 -18.96310 -18.95991 -18.92115 -0.86618 -0.85665 -0.85224 -0.84932 -0.84407 -0.77405 -0.37457 -0.37066 -0.36872 -0.36639 -0.36082 -0.29008 -0.25887 -0.25277 -0.24493 -0.23656 -0.22173 -0.16892 -0.16439 -0.16304 -0.16022 -0.15655 -0.13028 -0.12648 0.14598 0.18577 0.19358 0.20670 0.22698 0.24256 0.24927 0.25444 0.25630 0.28904 0.29271 0.29995 0.30544 0.30999 0.31848 0.33023 0.33851 0.34643 0.35027 0.35753 0.37033 0.37996 0.38689 0.39057 0.40124 0.41064 0.42694 0.44453 0.45934 0.47551 0.51667 0.55364 0.55514 0.57216 0.60261 0.65706 0.66535 0.66935 0.67542 0.68367 0.70642 0.73868 0.74606 0.76704 0.78418 0.80377 1.09432 1.09898 1.11109 1.11616 1.13612 1.14449 1.15044 1.15189 1.16630 1.17606 1.18204 1.19161 1.21184 1.21615 1.24167 1.25061 1.27416 1.32499 1.36464 1.39592 1.40952 1.42775 1.44974 1.46628 1.47164 1.48893 1.50378 1.53530 1.55337 1.58010 1.58675 1.59512 1.61794 1.67066 1.69014 1.71267 1.72651 1.73875 1.75449 1.79074 1.85526 1.86252 1.87645 1.91429 1.95194 1.97467 2.06020 2.19042 2.20788 2.22119 2.23361 2.31813 2.37356 2.42237 2.48178 2.58605 2.60485 2.62802 2.68058 2.73531 2.76453 2.78988 2.83958 2.85102 2.86097 2.88314 2.92728 2.94731 3.10577 3.23103 3.26106 3.26469 3.27459 3.27731 3.28129 3.28531 3.29135 3.30664 3.30996 3.32220 3.35708 3.40803 3.47742 3.49041 3.51377 3.54604 3.56031 3.80816 3.84236 3.86012 3.88547 3.93453 4.05627 4.06168 4.07424 4.08962 4.09246 4.12015 5.11850 5.14032 5.16540 5.17693 5.20789 5.24718 5.34075 5.49509 5.52420 5.53687 5.55668 5.59164 5.75418 5.77872 5.81286 5.83756 5.85560 5.88470 50.03695 50.04441 50.04968 50.06713 50.07191 50.16925 1-A. 0.2480 -1.0320 0.5063 1.1759 -65.6855 -57.2365 -50.2159 3.2022 0.3945 -2.4316 -7.9729 0.4761 7.4968 3.2022 0.3945 -2.4316 -20.4939 -11.5304 11.8717 -1.5104 1.3701 -9.8594 18.9078 -1.5113 6.7011 -9.9242 -884.8830 -474.8157 -301.1650 34.8522 32.9136 1.2552 -30.8588 -0.5528 -2.4845 -180.9142 -185.7001 -140.1440 18.5296 -16.3557 0.4301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.9219,.3464,1.0569;-.9755,.6132,-.765;-1.5187,.6088,1.7631;.1915,1.5138,.926;.2683,-.8967,1.2285;1.7916,-.6218,-.2988;-1.8346,-1.8811,-.3096;-1.6574,-1.1217,.2985;-.7571,.5384,-1.72;.2002,.362,-1.697;-1.6444,-1.4663,-1.163;1.8887,.8986,-.3402;.8565,-1.6655,.998;.2335,-2.221,.5081;.8982,2.2051,.7003;.4821,2.7295,.0095;2.0511,.1108,-.8929; 0.000000 1.842085 0.000000 0.961108 2.585751 0.000000 1.618488 2.243245 2.108269 0.000000 1.729553 2.792966 2.397033 2.430619 0.000000 3.184049 3.065782 4.089467 2.936176 2.174492 0.000000 2.768106 2.677128 3.255020 4.142128 2.785187 3.838640 0.000000 1.808794 2.146099 2.271314 3.279967 2.150378 3.535816 0.988841 0.000000 2.788404 0.982527 3.566054 2.975293 3.435766 3.140305 3.000688 2.764143 0.000000 2.973729 1.521130 3.871353 2.864706 3.185477 2.335665 3.331151 3.103796 0.973644 0.000000 2.955671 2.220382 3.589345 4.076178 3.114853 3.642243 0.967753 1.501565 2.261898 2.651435 0.000000 3.186850 2.909507 4.014753 2.204979 2.882637 1.524148 4.646614 4.130916 3.005622 2.231583 4.330439 0.000000 2.685884 3.414157 3.376315 3.248899 0.995077 1.909213 2.999754 2.665504 3.853313 3.435707 3.311219 3.070968 0.000000 2.868466 3.333953 3.557142 3.758382 1.508013 2.374014 2.249789 2.197324 3.682400 3.396378 2.624690 3.632017 0.967835 0.000000 2.625684 2.862109 3.085293 1.013967 3.208840 3.128561 5.018467 4.214258 3.372796 3.103435 4.838963 1.941800 3.882227 4.479872 0.000000 2.957554 2.683843 3.402308 1.549920 3.831580 3.611296 5.169784 4.415053 3.054146 2.932035 4.847817 2.335163 4.520331 4.981806 0.961981 0.000000 3.563092 3.070592 4.477238 2.955437 2.948497 0.978320 4.405287 4.085485 2.958463 2.033557 4.026997 0.975994 2.856158 3.271659 2.872907 3.183359 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2854,-.688,1.282;.1361,-1.3366,-.4356;.4497,-1.1247,2.1223;-1.321,-.6026,1.1039;.4957,1.0108,1.0345;-.6593,1.6117,-.7072;2.6067,-.3364,-.1845;1.8981,-.5221,.4797;.0687,-1.3598,-1.4156;-.3992,-.5277,-1.6074;2.176,-.657,-.9897;-1.899,.7397,-.5471;.7234,1.8684,.584;1.5539,1.6232,.1517;-2.3002,-.5526,.8456;-2.4351,-1.3556,.3333;-1.3835,1.211,-1.2288; 2.0382040 1.3712850 1.2847932 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 9.75599611e-02 -4.06003024e-01 1.99178116e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 -0.002174733 -0.000143547 -0.001338231 -0.001430558 0.000348678 0.004005627 -0.001903129 0.001114854 0.002366441 -0.001127756 -0.000134291 0.001330261 -0.000282051 -0.000387758 0.001300875 0.000441237 -0.002896066 0.002217946 -0.000183500 -0.003876997 0.000944200 0.000988679 0.002896490 0.002887125 -0.001830181 -0.000407693 -0.002260130 0.004147349 -0.000729910 -0.001205347 -0.000225881 0.001259841 -0.004802938 0.000712737 0.003559063 0.002461288 0.003374404 0.000754798 -0.000832518 -0.002147719 -0.003691883 -0.000730047 0.003793606 -0.000603214 -0.000101174 -0.001390366 0.002929857 -0.002546520 -0.000762138 0.000007779 -0.003696857 0.004802938 0.002153658 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300782898594 -458.300783371309 -0.000000472715 -458.300783328313 0.000000042996 -458.300783401561 -0.000000073248 -458.300783402057 -0.000000000496 -458.300783402171 -0.000000000114 -458.300783402175 -0.000000000004 -458.300783402 7 4.568454985520e+02 -1.686286591071e+03 4.753837688917e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT6217.300S Tue Jul 18 13:23:40 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.152020 0.346114 0.242552 0.431399 0.420401 0.379022 -0.660816 0.383405 -0.677505 0.317517 0.262271 0.304667 -0.722891 0.272536 -0.688913 0.239213 -0.696952 -1.00000 -18.96801 -18.96165 -18.96042 -18.96008 -18.95589 -18.91697 -0.86286 -0.85384 -0.84800 -0.84495 -0.83756 -0.76675 -0.37564 -0.36753 -0.36433 -0.36062 -0.35791 -0.28361 -0.25556 -0.25143 -0.24171 -0.23360 -0.21957 -0.16875 -0.16367 -0.15842 -0.15485 -0.15218 -0.12477 -0.12269 0.14686 0.18289 0.19586 0.21239 0.22550 0.24367 0.25120 0.25720 0.25877 0.28624 0.29405 0.29773 0.31345 0.31963 0.32266 0.33876 0.34538 0.34982 0.35548 0.36319 0.36884 0.37936 0.38983 0.39195 0.40076 0.40195 0.42102 0.42924 0.45190 0.46573 0.52579 0.54021 0.56320 0.57501 0.60715 0.65614 0.66995 0.67366 0.68054 0.68400 0.70587 0.73288 0.74678 0.75650 0.78500 0.79936 1.07622 1.09433 1.10889 1.12353 1.13007 1.14849 1.15562 1.16142 1.17092 1.17996 1.19013 1.19137 1.20827 1.22985 1.24647 1.25830 1.26868 1.32956 1.36719 1.40447 1.40876 1.42800 1.43297 1.46231 1.47082 1.50799 1.53042 1.53992 1.54587 1.57989 1.59107 1.61646 1.61848 1.67685 1.70085 1.70974 1.72300 1.75367 1.77313 1.79783 1.84446 1.88313 1.89422 1.92495 1.95575 1.97228 2.07188 2.18406 2.20559 2.22289 2.25916 2.33868 2.39298 2.42419 2.46798 2.57551 2.59523 2.64723 2.68575 2.72997 2.73989 2.80106 2.81937 2.84949 2.86675 2.88853 2.93120 2.95291 3.07067 3.21871 3.25588 3.26498 3.27078 3.27384 3.28321 3.28648 3.30134 3.31236 3.31376 3.32570 3.37528 3.39234 3.46832 3.47829 3.50453 3.52416 3.55479 3.82242 3.85087 3.85895 3.87461 3.93054 4.04090 4.06039 4.06850 4.08169 4.08327 4.11901 5.14400 5.15623 5.16868 5.18912 5.20969 5.24654 5.33433 5.49338 5.52451 5.53948 5.55070 5.59089 5.75309 5.76739 5.79836 5.82740 5.84002 5.87559 50.03596 50.04262 50.04912 50.05899 50.07590 50.16972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145273 0.343065 0.244545 0.429465 0.381295 0.364858 -0.672549 0.376103 -0.686304 0.331154 0.282105 0.350798 -0.695049 0.290167 -0.710764 0.233443 -0.717059 -1.00000 -1.30833260e-01 -5.68611773e-01 2.88358881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3325 -1.4453 0.7329 1.6543 -63.8632 -54.6360 -51.7067 4.4463 0.2632 -3.4615 -7.1279 2.0993 5.0286 4.4463 0.2632 -3.4615 -20.6649 -14.5202 12.2617 -2.8506 -3.1459 -9.1917 14.7268 -1.7372 6.9878 -10.5232 -858.5357 -428.5797 -321.2218 37.4146 29.4252 10.4459 -29.4569 -1.5790 -14.4614 -170.6511 -182.9206 -140.3988 16.1019 -15.1263 1.4080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007834 3.342E-9 2.12E-5 -3.4103027,1.0460922,2.3642105,-4.637797,-2.8812217,0.9329328 C01 [X(H11O6)] -0.4007054 0.4926248 0.1426308 0.000065103 0.000033219 0.000017030 0.000026705 -0.000018633 -0.000024612 -0.000005429 -0.000012689 0.000002539 -0.000003126 0.000006366 0.000005932 -0.000054989 0.000009052 0.000014490 0.000048558 0.000001626 -0.000042557 -0.000019566 -0.000009449 0.000001135 0.000010661 -0.000013406 0.000003712 -0.000034398 0.000003240 -0.000004850 0.000018122 0.000000446 0.000005566 0.000005562 0.000007777 -0.000009572 0.000000370 -0.000016526 -0.000018094 0.000001255 -0.000013368 0.000002972 -0.000008023 -0.000006407 0.000002810 -0.000028376 0.000009006 -0.000015221 0.000007249 0.000008387 0.000014502 -0.000029677 0.000011357 0.000044218 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.9219,.3464,1.0569;-.9755,.6132,-.765;-1.5187,.6088,1.7631;.1915,1.5138,.926;.2683,-.8967,1.2285;1.7916,-.6218,-.2988;-1.8346,-1.8811,-.3096;-1.6574,-1.1217,.2985;-.7571,.5384,-1.72;.2002,.362,-1.697;-1.6444,-1.4663,-1.163;1.8887,.8986,-.3402;.8565,-1.6655,.998;.2335,-2.221,.5081;.8982,2.2051,.7003;.4821,2.7295,.0095;2.0511,.1108,-.8929; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF3 gas EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.9219,.3464,1.0569;-.9755,.6132,-.765;-1.5187,.6088,1.7631;.1915,1.5138,.926;.2683,-.8967,1.2285;1.7916,-.6218,-.2988;-1.8346,-1.8811,-.3096;-1.6574,-1.1217,.2985;-.7571,.5384,-1.72;.2002,.362,-1.697;-1.6444,-1.4663,-1.163;1.8887,.8986,-.3402;.8565,-1.6655,.998;.2335,-2.221,.5081;.8982,2.2051,.7003;.4821,2.7295,.0095;2.0511,.1108,-.8929; Optimization acidity/ CONF3 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/gas/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 12 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 15 17 14 16 1.8421 0.9611 1.6185 1.7296 1.8088 0.9825 1.014 0.9951 1.9092 0.9783 0.9888 0.9678 0.9736 1.9418 0.976 0.9678 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 5 1 1 13 8 1 2 15 5 5 6 4 4 12 6 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 12 13 13 13 15 15 15 17 3 4 5 8 4 5 8 5 8 8 9 13 17 11 7 10 17 6 14 14 12 16 16 12 131.9953 80.5342 102.8399 71.9999 106.8455 123.4118 106.0865 93.0415 146.2266 74.8143 160.7093 159.9005 162.1309 100.2431 162.5649 102.0828 158.6577 91.4047 100.3853 106.5734 90.9198 103.2978 101.6904 102.5008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 1 1 4 4 15 15 6 6 -1 -2 174.673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4262 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 8 2 2 3 3 5 5 8 8 2 3 4 8 2 3 4 5 1 1 1 17 17 13 11 17 17 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 6 6 7 12 12 12 2 2 2 2 15 15 15 15 15 15 15 15 5 5 5 5 8 8 8 8 9 13 13 13 13 17 8 15 15 17 9 9 9 9 12 16 12 16 12 16 12 16 13 13 13 13 7 7 7 7 10 6 14 5 14 12 1 4 16 6 -169.569 86.2369 -4.7469 -73.8583 -63.9287 37.436 165.6432 -92.9921 38.6519 140.0166 -29.2479 72.1168 -22.8562 143.6637 -103.8348 44.1721 43.3135 172.9913 6.1497 -65.9741 -31.3773 64.7986 -42.3335 -7.0321 94.2381 39.5799 -39.4342 27.3154 -76.4671 -63.5095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00042 0.00059 0.00075 0.00082 0.00089 0.00257 0.00377 0.00461 0.00625 0.00680 0.00768 0.00928 0.01035 0.01116 0.01274 0.01532 0.01871 0.02053 0.02401 0.02446 0.02763 0.03094 0.03387 0.03681 0.04557 0.05970 0.08180 0.08640 0.09732 0.09997 0.12638 0.15813 0.16516 0.21116 0.36554 0.40958 0.45099 0.46257 0.47239 0.47500 0.49035 0.51347 0.51824 0.53691 0.53733 Angle between quadratic step and forces= 61.20 degrees. 1 2 3 0.00195285 0.00000422 0.00000000 0.00000851 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.48104 1.81623 3.05850 3.26838 3.41812 1.85671 1.91612 1.88042 3.60789 1.84876 1.86864 1.82879 1.83992 3.66947 1.84436 1.82894 1.81788 2.30375 1.40559 1.79490 1.25664 1.86481 2.15394 1.85156 1.62388 2.55214 1.30576 2.80491 2.79079 2.82972 1.74957 2.83729 1.78168 2.76910 1.59531 1.75205 1.86006 1.58685 1.80289 1.77483 1.78898 3.04862 3.02686 -2.95954 1.50512 -0.08285 -1.28907 -1.11577 0.65338 2.89102 -1.62302 0.67460 2.44375 -0.51047 1.25868 -0.39892 2.50741 -1.81226 0.77095 0.75596 3.01927 0.10733 -1.15147 -0.54764 1.13095 -0.73886 -0.12273 1.64476 0.69080 -0.68826 0.47674 -1.33460 -1.10845 0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00166 0.00001 -0.00190 -0.00341 0.00424 -0.00013 0.00024 0.00039 0.00327 -0.00017 -0.00032 0.00011 0.00007 -0.00046 -0.00000 -0.00010 -0.00006 0.00147 0.00081 -0.00109 -0.00113 0.00051 -0.00148 -0.00231 0.00310 0.00148 -0.00057 0.00004 0.00209 -0.00150 -0.00021 -0.00048 -0.00033 0.00174 -0.00048 0.00033 0.00108 -0.00100 0.00047 0.00258 0.00046 -0.00059 0.00078 0.00421 0.00273 -0.00085 -0.00028 0.00088 0.00326 -0.00096 0.00142 -0.00083 0.00155 -0.00297 -0.00059 0.00553 0.00161 0.00403 0.00451 -0.00425 -0.00240 0.00025 -0.00373 -0.00290 -0.00328 -0.00432 -0.00198 -0.00169 0.00195 0.00534 0.00071 0.00027 -0.00134 0.00166 0.00001 -0.00190 -0.00341 0.00424 -0.00013 0.00024 0.00039 0.00327 -0.00017 -0.00032 0.00011 0.00007 -0.00046 -0.00000 -0.00010 -0.00006 0.00146 0.00081 -0.00110 -0.00113 0.00051 -0.00148 -0.00231 0.00310 0.00148 -0.00057 0.00004 0.00208 -0.00150 -0.00021 -0.00048 -0.00033 0.00174 -0.00048 0.00033 0.00108 -0.00100 0.00047 0.00258 0.00046 -0.00059 0.00078 0.00421 0.00272 -0.00085 -0.00028 0.00088 0.00326 -0.00096 0.00142 -0.00083 0.00155 -0.00297 -0.00059 0.00552 0.00161 0.00403 0.00451 -0.00426 -0.00240 0.00025 -0.00373 -0.00290 -0.00328 -0.00432 -0.00198 -0.00169 0.00195 0.00534 0.00071 0.00027 -0.00134 3.48270 1.81624 3.05660 3.26497 3.42237 1.85658 1.91636 1.88081 3.61116 1.84859 1.86832 1.82890 1.83999 3.66901 1.84436 1.82885 1.81782 2.30521 1.40640 1.79380 1.25551 1.86531 2.15246 1.84925 1.62698 2.55361 1.30518 2.80494 2.79287 2.82822 1.74936 2.83681 1.78135 2.77084 1.59483 1.75239 1.86114 1.58585 1.80336 1.77742 1.78944 3.04803 3.02764 -2.95533 1.50784 -0.08370 -1.28935 -1.11488 0.65664 2.89006 -1.62160 0.67378 2.44530 -0.51344 1.25809 -0.39339 2.50902 -1.80823 0.77546 0.75171 3.01687 0.10758 -1.15519 -0.55054 1.12767 -0.74318 -0.12472 1.64307 0.69275 -0.68292 0.47745 -1.33433 -1.10979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000012 0.006320 0.001955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.667014e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7728015966 17 17 17 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) -0.0162613714 0.000000 1.842085 0.000000 0.961108 2.585751 0.000000 1.618488 2.243245 2.108269 0.000000 1.729553 2.792966 2.397033 2.430619 0.000000 3.184049 3.065782 4.089467 2.936176 2.174492 0.000000 2.768106 2.677128 3.255020 4.142128 2.785187 3.838640 0.000000 1.808794 2.146099 2.271314 3.279967 2.150378 3.535816 0.988841 0.000000 2.788404 0.982527 3.566054 2.975293 3.435766 3.140305 3.000688 2.764143 0.000000 2.973729 1.521130 3.871353 2.864706 3.185477 2.335665 3.331151 3.103796 0.973644 0.000000 2.955671 2.220382 3.589345 4.076178 3.114853 3.642243 0.967753 1.501565 2.261898 2.651435 0.000000 3.186850 2.909507 4.014753 2.204979 2.882637 1.524148 4.646614 4.130916 3.005622 2.231583 4.330439 0.000000 2.685884 3.414157 3.376315 3.248899 0.995077 1.909213 2.999754 2.665504 3.853313 3.435707 3.311219 3.070968 0.000000 2.868466 3.333953 3.557142 3.758382 1.508013 2.374014 2.249789 2.197324 3.682400 3.396378 2.624690 3.632017 0.967835 0.000000 2.625684 2.862109 3.085293 1.013967 3.208840 3.128561 5.018467 4.214258 3.372796 3.103435 4.838963 1.941800 3.882227 4.479872 0.000000 2.957554 2.683843 3.402308 1.549920 3.831580 3.611296 5.169784 4.415053 3.054146 2.932035 4.847817 2.335163 4.520331 4.981806 0.961981 0.000000 3.563092 3.070592 4.477238 2.955437 2.948497 0.978320 4.405287 4.085485 2.958463 2.033557 4.026997 0.975994 2.856158 3.271659 2.872907 3.183359 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2854,-.688,1.282;.1361,-1.3366,-.4356;.4497,-1.1247,2.1223;-1.321,-.6026,1.1039;.4957,1.0108,1.0345;-.6593,1.6117,-.7072;2.6067,-.3364,-.1845;1.8981,-.5221,.4797;.0687,-1.3598,-1.4156;-.3992,-.5277,-1.6074;2.176,-.657,-.9897;-1.899,.7397,-.5471;.7234,1.8684,.584;1.5539,1.6232,.1517;-2.3002,-.5526,.8456;-2.4351,-1.3556,.3333;-1.3835,1.211,-1.2288; 2.0382040 1.3712850 1.2847932 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783402177 -458.300783402 1 4.568454994075e+02 -1.686286589049e+03 4.753837660140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.41D+01 1.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.03D+00 2.34D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.00D-02 1.83D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.89D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 5.14D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.17D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 292 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.421 0.991 56.812 0.190 -0.782 55.494 70.628 1.521 67.203 0.224 -1.015 68.335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2291.800S Tue Jul 18 13:28:32 2023 -18.96801 -18.96165 -18.96042 -18.96008 -18.95589 -18.91697 -0.86286 -0.85384 -0.84800 -0.84495 -0.83756 -0.76675 -0.37564 -0.36753 -0.36433 -0.36062 -0.35791 -0.28361 -0.25556 -0.25143 -0.24171 -0.23360 -0.21957 -0.16875 -0.16367 -0.15842 -0.15485 -0.15218 -0.12477 -0.12269 0.14686 0.18289 0.19586 0.21239 0.22550 0.24367 0.25120 0.25720 0.25877 0.28624 0.29405 0.29773 0.31345 0.31963 0.32266 0.33876 0.34538 0.34982 0.35548 0.36319 0.36884 0.37936 0.38983 0.39195 0.40076 0.40195 0.42102 0.42924 0.45190 0.46573 0.52579 0.54021 0.56320 0.57501 0.60715 0.65614 0.66995 0.67366 0.68054 0.68400 0.70587 0.73288 0.74678 0.75650 0.78500 0.79936 1.07622 1.09433 1.10889 1.12353 1.13007 1.14849 1.15562 1.16142 1.17092 1.17996 1.19013 1.19137 1.20827 1.22985 1.24647 1.25830 1.26868 1.32956 1.36719 1.40447 1.40876 1.42800 1.43297 1.46231 1.47082 1.50799 1.53042 1.53992 1.54587 1.57989 1.59107 1.61646 1.61848 1.67685 1.70085 1.70974 1.72300 1.75367 1.77313 1.79783 1.84446 1.88313 1.89422 1.92495 1.95575 1.97228 2.07188 2.18406 2.20559 2.22289 2.25916 2.33868 2.39298 2.42419 2.46798 2.57551 2.59523 2.64723 2.68575 2.72997 2.73989 2.80106 2.81937 2.84949 2.86675 2.88853 2.93120 2.95291 3.07067 3.21871 3.25588 3.26498 3.27078 3.27384 3.28321 3.28648 3.30134 3.31236 3.31376 3.32570 3.37528 3.39234 3.46832 3.47829 3.50453 3.52416 3.55479 3.82242 3.85087 3.85895 3.87461 3.93054 4.04090 4.06039 4.06850 4.08169 4.08327 4.11901 5.14400 5.15623 5.16869 5.18912 5.20969 5.24654 5.33433 5.49338 5.52451 5.53948 5.55070 5.59089 5.75309 5.76739 5.79836 5.82740 5.84002 5.87559 50.03596 50.04262 50.04912 50.05899 50.07590 50.16972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145273 0.343065 0.244545 0.429465 0.381295 0.364858 -0.672550 0.376103 -0.686304 0.331154 0.282105 0.350798 -0.695049 0.290167 -0.710764 0.233443 -0.717059 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900728 -0.014341 -0.012084 -0.023587 -0.047856 -0.001404 -1.00000 -1.30833334e-01 -5.68611654e-01 2.88358946e-01 6.24210280e+01 9.90953439e-01 5.68124089e+01 1.89680104e-01 -7.82448949e-01 5.54944068e+01 -4.5014 -0.0005 -0.0003 0.0012 1.9665 5.5988 61.4681 64.8767 102.2773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.4677 64.8760 102.2773 112.0620 117.8579 134.7548 165.3486 187.7170 214.8085 236.4114 297.9018 306.9552 334.3625 383.1996 442.1387 459.7441 498.1073 537.8511 561.7478 574.8241 598.6265 614.6214 651.9800 797.0263 804.5581 877.6410 913.3753 1001.7839 1134.5797 1681.2924 1715.0081 1720.0751 1734.6557 1750.1167 2874.4814 3231.8868 3357.3815 3486.4460 3554.3100 3609.6202 3660.7760 3769.1703 3777.6246 3863.6943 3866.5177 6.0624 7.5689 7.4608 6.5508 6.6662 6.6873 7.4459 6.6224 5.6129 4.2798 5.1157 4.5756 1.3002 1.1115 1.0644 1.0790 1.0446 1.0282 1.0568 1.0728 1.0464 1.0308 1.0380 1.0584 1.0268 1.0491 1.0542 1.0542 1.0442 1.0716 1.0723 1.0775 1.0733 1.0692 1.0728 1.0674 1.0656 1.0615 1.0529 1.0779 1.0660 1.0643 1.0633 1.0647 1.0664 0.0135 0.0188 0.0460 0.0485 0.0546 0.0715 0.1199 0.1375 0.1526 0.1409 0.2675 0.2540 0.0856 0.0962 0.1226 0.1344 0.1527 0.1753 0.1965 0.2089 0.2209 0.2294 0.2600 0.3961 0.3916 0.4761 0.5182 0.6233 0.7919 1.7847 1.8582 1.8783 1.9028 1.9296 5.2226 6.5687 7.0771 7.6021 7.8368 8.2749 8.4167 8.9081 8.9400 9.3642 9.3931 6.2113 0.7196 1.9577 2.1504 3.7009 3.4781 12.0487 0.7893 7.4541 20.8679 20.2037 48.1139 171.1487 79.3968 83.5529 36.2965 72.6965 10.1881 22.5231 31.0603 39.6864 77.7562 42.4789 216.4067 24.9008 267.5514 257.3483 142.5467 153.0320 68.2399 121.1061 88.5418 116.2882 103.3331 1560.3591 557.5710 492.1056 650.8079 332.6367 528.2355 396.4324 130.9078 92.1435 22.9803 0.1941 -0.06 -0.14 -0.05 0.09 0.03 -0.15 -0.06 -0.17 -0.06 0.01 0.07 0.08 -0.08 -0.11 -0.07 -0.10 -0.08 -0.09 0.06 -0.03 0.09 0.05 -0.06 0.06 0.26 0.16 -0.17 0.09 0.08 -0.12 0.05 0.06 0.06 -0.08 -0.08 -0.00 -0.09 -0.12 -0.08 -0.06 -0.10 -0.03 -0.03 0.25 0.24 -0.37 0.11 0.56 -0.12 -0.11 -0.05 -0.01 -0.14 -0.05 -0.02 -0.23 -0.02 0.01 -0.23 -0.09 0.02 0.07 0.01 -0.07 -0.02 0.17 0.19 -0.08 -0.02 -0.18 0.29 -0.15 -0.12 0.11 -0.13 -0.03 -0.25 -0.02 0.03 -0.21 -0.02 -0.13 0.21 -0.14 0.16 -0.03 -0.10 -0.04 0.01 0.25 -0.05 0.00 0.23 0.01 0.23 0.06 -0.19 0.16 0.21 0.26 -0.13 -0.09 0.21 -0.17 -0.08 -0.05 -0.09 -0.06 0.17 -0.25 -0.11 0.18 0.03 -0.04 -0.06 -0.05 -0.04 -0.09 0.11 -0.14 0.13 0.10 0.30 -0.05 -0.01 0.11 -0.28 -0.15 -0.04 -0.17 -0.10 -0.03 0.44 0.07 0.16 -0.07 0.14 -0.05 -0.12 -0.06 -0.06 -0.05 0.00 0.04 0.19 0.11 -0.02 0.15 0.16 -0.09 -0.15 0.17 -0.09 0.06 -0.16 0.22 0.04 0.09 0.29 0.00 -0.20 0.21 0.05 0.02 0.03 -0.07 -0.17 0.06 -0.05 0.07 -0.07 -0.07 0.03 -0.20 0.19 -0.04 0.03 0.11 0.11 0.28 0.06 0.07 0.22 -0.35 0.02 -0.05 -0.07 0.11 -0.14 -0.12 -0.21 -0.05 -0.15 -0.24 -0.09 0.10 0.09 -0.15 0.14 0.08 -0.15 -0.07 0.15 -0.12 -0.08 -0.14 0.04 -0.05 -0.02 -0.01 -0.12 -0.23 0.00 -0.05 -0.11 0.02 0.09 0.10 -0.06 0.12 -0.03 -0.00 -0.20 0.29 0.14 -0.17 0.05 0.12 0.00 0.04 -0.01 -0.02 0.03 0.02 -0.08 0.21 0.11 0.06 0.04 0.13 0.31 -0.10 -0.28 0.22 -0.49 -0.25 -0.05 -0.09 0.01 -0.04 -0.02 -0.10 0.02 0.02 0.09 0.09 0.04 0.22 -0.13 0.05 -0.22 0.09 0.14 0.27 0.22 -0.02 0.09 -0.06 0.06 0.09 0.09 -0.09 -0.08 -0.21 -0.08 0.08 -0.21 -0.09 0.10 -0.17 0.25 -0.20 -0.14 0.32 -0.03 -0.24 0.02 0.06 0.13 -0.13 -0.07 -0.08 0.01 -0.02 -0.07 -0.04 0.02 0.22 -0.03 0.01 0.24 -0.07 0.07 0.16 -0.19 -0.10 0.02 0.03 -0.04 -0.06 0.13 0.06 0.05 0.07 -0.03 -0.23 -0.03 0.11 -0.06 -0.25 -0.12 0.32 -0.07 0.07 0.21 0.09 -0.02 0.21 0.04 -0.04 -0.16 0.12 0.07 -0.04 0.20 0.09 0.21 0.13 -0.04 0.07 0.26 -0.16 -0.19 -0.19 -0.12 -0.08 -0.01 -0.03 -0.23 -0.14 0.21 -0.07 0.01 -0.07 0.34 0.06 -0.08 0.03 0.01 0.00 0.05 -0.16 -0.09 0.06 0.06 0.02 0.09 -0.08 0.07 -0.13 0.10 -0.03 0.12 0.22 0.07 -0.24 -0.11 0.03 -0.28 -0.04 0.03 0.20 -0.18 -0.10 0.25 -0.17 -0.17 -0.18 -0.22 0.05 0.09 0.25 -0.11 -0.15 0.08 -0.09 -0.16 0.04 -0.09 0.06 -0.14 0.18 0.02 -0.15 0.21 0.11 0.35 -0.02 -0.02 0.07 0.06 0.06 -0.21 -0.12 -0.03 0.29 0.18 0.02 0.05 -0.08 -0.06 -0.14 -0.11 0.12 -0.06 0.36 0.03 0.02 -0.01 0.04 0.02 -0.01 0.03 -0.10 -0.10 0.05 -0.05 0.04 0.05 0.01 -0.01 0.08 -0.05 0.36 -0.19 -0.11 -0.16 -0.16 0.01 -0.16 0.04 0.15 -0.16 0.01 0.22 -0.26 0.09 -0.04 0.37 0.05 -0.17 -0.20 0.03 0.12 0.20 0.04 -0.49 -0.36 0.02 -0.04 -0.05 -0.06 0.24 -0.05 0.05 0.04 0.04 -0.08 -0.09 0.04 -0.11 -0.03 0.03 0.01 0.11 0.19 0.03 0.12 0.18 -0.10 -0.11 0.06 0.09 -0.01 0.15 -0.09 0.20 -0.09 -0.11 0.16 -0.11 0.02 0.02 -0.01 0.04 0.19 -0.28 0.10 -0.09 0.09 0.23 0.22 -0.21 0.10 0.14 0.06 0.22 0.18 -0.22 -0.08 0.19 -0.06 0.04 -0.28 0.04 0.01 -0.15 0.00 -0.21 -0.01 0.08 -0.30 0.02 0.02 0.07 0.03 0.06 0.05 0.00 -0.01 -0.09 -0.06 0.04 -0.15 0.10 0.02 0.02 -0.23 0.08 0.02 -0.20 0.07 -0.06 0.03 0.01 0.20 0.23 -0.37 -0.05 -0.05 -0.00 -0.27 0.09 -0.20 -0.09 0.06 0.12 -0.30 0.25 -0.11 0.37 -0.04 -0.12 -0.10 -0.17 -0.11 0.02 0.01 0.03 -0.00 0.02 0.02 -0.02 0.03 -0.02 -0.03 0.03 0.12 -0.06 0.01 0.07 -0.02 0.08 0.00 0.11 -0.14 -0.04 -0.02 -0.12 0.01 0.01 -0.09 0.05 0.29 -0.03 0.02 0.02 -0.27 0.48 0.03 0.02 0.01 0.09 -0.02 -0.02 -0.02 -0.04 0.02 0.06 0.17 0.08 -0.05 -0.04 -0.12 0.05 -0.02 -0.03 -0.05 -0.03 0.16 -0.02 -0.00 0.02 -0.02 -0.02 0.02 -0.02 0.02 0.02 -0.03 0.02 0.06 -0.03 0.01 0.02 -0.02 -0.18 -0.15 0.00 0.01 -0.01 -0.03 0.03 -0.09 -0.04 0.01 -0.08 -0.38 -0.43 0.70 0.02 0.02 0.02 0.01 -0.07 -0.03 0.05 -0.24 0.00 -0.02 0.64 0.34 0.01 -0.10 -0.04 -0.01 -0.12 -0.23 0.03 0.06 -0.13 -0.01 -0.01 0.01 -0.00 -0.10 -0.01 0.01 0.01 0.01 -0.03 0.04 0.23 -0.08 0.22 -0.05 0.03 0.11 0.10 0.01 0.02 0.00 0.16 0.22 0.18 -0.00 -0.01 0.01 -0.09 0.12 -0.17 -0.01 -0.00 -0.01 -0.04 -0.03 0.01 -0.00 -0.04 0.01 0.45 0.22 0.04 -0.04 -0.04 0.12 -0.01 -0.03 -0.03 -0.08 0.09 0.04 -0.01 0.02 -0.00 -0.28 0.05 -0.27 0.00 0.02 0.01 0.17 0.12 0.04 0.52 -0.39 -0.12 0.04 -0.09 -0.03 0.01 -0.00 0.02 -0.11 -0.05 -0.19 0.00 0.01 -0.00 0.05 0.02 -0.03 -0.00 -0.00 -0.01 -0.02 0.02 0.03 0.03 0.08 0.01 0.43 -0.20 -0.18 -0.04 -0.05 0.11 -0.01 -0.01 -0.03 0.14 -0.07 -0.13 -0.01 -0.03 0.01 -0.22 -0.08 -0.22 0.01 -0.00 0.01 -0.17 -0.12 -0.03 0.10 0.45 -0.23 0.09 0.02 0.09 -0.01 -0.01 -0.03 0.24 0.16 0.37 -0.00 0.00 -0.02 -0.02 -0.07 0.11 -0.00 0.01 0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 0.07 -0.02 -0.02 -0.06 0.33 0.19 0.33 -0.19 -0.16 -0.09 -0.09 0.21 -0.01 0.00 0.01 0.03 0.03 0.06 -0.00 -0.00 -0.01 0.05 0.03 -0.00 -0.12 0.06 0.04 -0.16 -0.06 -0.18 0.01 -0.01 -0.00 0.07 0.46 -0.13 -0.01 0.01 -0.00 0.51 -0.13 0.07 0.01 0.00 0.00 -0.01 0.00 0.01 -0.11 0.21 0.01 0.26 -0.03 -0.06 -0.01 -0.23 0.01 0.14 -0.17 -0.19 0.07 0.08 -0.18 -0.01 0.02 -0.00 0.14 0.23 0.19 -0.01 -0.00 -0.00 0.05 -0.03 -0.25 -0.21 -0.34 0.24 0.22 -0.05 0.15 -0.00 -0.02 0.00 0.12 0.36 0.03 0.01 -0.00 -0.01 -0.28 0.07 -0.04 -0.01 0.00 0.00 -0.03 -0.00 -0.03 0.03 -0.11 -0.01 0.56 0.13 -0.07 -0.07 0.01 0.20 -0.19 0.09 0.05 -0.07 0.15 -0.02 0.03 -0.01 0.01 0.18 0.11 0.19 -0.01 -0.01 -0.01 -0.05 -0.00 0.11 -0.40 0.21 0.14 0.07 -0.04 0.02 0.01 0.01 0.01 -0.19 -0.35 -0.17 -0.01 0.01 -0.01 0.14 -0.03 0.01 0.01 0.00 -0.00 0.02 -0.04 -0.02 -0.15 0.30 0.02 -0.13 0.23 0.15 -0.07 0.25 0.16 -0.25 0.08 -0.01 0.13 0.02 -0.19 0.00 0.01 -0.01 0.04 -0.06 0.02 0.00 0.00 0.01 0.02 -0.08 -0.36 0.05 -0.17 0.03 0.21 -0.08 0.12 -0.01 0.01 -0.01 0.10 -0.20 0.30 -0.03 0.01 -0.01 0.38 -0.17 0.14 -0.01 0.00 0.02 0.01 0.03 0.00 0.02 -0.25 -0.00 -0.12 -0.19 -0.09 -0.02 0.05 0.03 -0.08 -0.00 -0.04 -0.18 0.36 -0.05 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.00 0.53 0.35 0.20 -0.04 0.05 -0.01 0.26 -0.29 0.01 -0.00 -0.02 -0.02 0.16 0.02 0.27 -0.01 0.00 0.00 0.05 -0.03 0.03 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.18 -0.34 -0.03 -0.01 -0.14 -0.08 -0.01 0.13 0.03 -0.06 0.01 -0.00 0.19 -0.07 -0.22 -0.00 0.01 -0.01 0.00 0.22 0.05 0.01 0.02 -0.02 -0.26 -0.02 0.44 0.04 -0.40 0.13 -0.03 0.29 0.18 -0.00 -0.00 -0.00 0.09 0.02 0.16 -0.01 -0.00 -0.02 0.14 -0.15 0.17 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.06 -0.03 0.00 0.21 0.07 -0.01 0.02 -0.08 -0.03 -0.17 0.12 0.07 0.02 -0.41 0.32 0.01 0.00 -0.01 0.05 0.12 0.07 -0.01 -0.00 -0.00 0.20 0.11 -0.02 -0.09 -0.17 0.10 -0.36 -0.02 -0.30 0.00 0.01 -0.03 0.23 -0.09 0.45 0.02 0.00 0.01 -0.08 0.07 -0.07 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.07 0.20 -0.01 0.04 -0.04 -0.02 0.03 0.04 -0.10 -0.18 -0.07 -0.22 -0.40 0.55 0.14 -0.00 0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.01 -0.00 -0.06 -0.07 -0.09 0.02 -0.04 0.00 -0.36 0.42 0.01 0.01 -0.01 -0.01 0.09 -0.02 0.15 0.01 -0.00 -0.01 -0.01 -0.05 0.07 0.03 -0.04 0.01 -0.00 -0.01 0.00 0.59 0.20 -0.05 -0.07 0.03 0.03 -0.01 -0.04 0.02 -0.06 0.01 -0.02 -0.16 0.09 0.17 -0.01 -0.00 -0.00 -0.01 0.13 0.03 -0.01 0.00 -0.01 -0.37 -0.18 0.12 0.03 -0.09 0.01 0.18 -0.46 -0.20 0.00 -0.01 -0.01 0.07 0.01 0.12 -0.01 0.01 0.02 0.02 0.08 -0.11 0.01 0.02 -0.00 -0.02 -0.00 0.00 0.63 0.32 -0.05 0.11 0.04 -0.00 0.01 0.01 -0.07 0.08 0.01 0.06 0.16 -0.14 -0.13 -0.02 0.01 -0.00 0.18 -0.34 0.10 -0.03 -0.02 -0.00 0.35 0.20 0.02 0.01 -0.00 -0.01 -0.07 0.22 0.12 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.00 0.00 -0.01 -0.00 -0.07 0.10 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.18 0.15 -0.01 -0.11 0.10 0.09 0.03 0.06 -0.12 0.06 0.09 0.21 0.05 -0.02 -0.07 0.02 -0.03 0.00 -0.31 0.76 -0.11 -0.01 -0.01 0.00 0.20 0.09 -0.10 -0.09 0.21 -0.03 -0.02 0.12 0.07 0.00 -0.01 -0.00 -0.03 0.02 -0.07 -0.00 -0.00 0.00 0.01 -0.03 0.04 -0.00 -0.01 0.00 -0.02 -0.01 -0.02 -0.08 -0.01 0.00 0.12 0.15 0.04 0.04 0.06 -0.11 0.46 0.24 0.69 -0.16 0.25 0.02 -0.00 0.01 -0.00 0.06 -0.15 0.02 0.01 0.00 -0.00 -0.10 -0.05 0.01 -0.02 -0.10 0.05 0.04 0.04 0.05 -0.02 -0.02 -0.03 0.11 0.08 0.16 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.03 0.04 0.06 -0.01 -0.25 0.01 0.03 -0.24 -0.45 0.77 0.07 0.05 0.12 -0.06 0.02 0.06 -0.00 -0.00 -0.00 -0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.03 0.03 0.05 0.01 0.00 -0.01 -0.09 0.14 0.03 -0.00 -0.01 -0.01 0.02 0.03 0.01 0.02 0.01 -0.03 -0.03 -0.02 0.05 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.05 0.18 0.01 -0.01 0.01 0.01 -0.08 0.67 0.35 0.14 -0.08 -0.06 0.06 0.05 -0.12 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 -0.01 -0.01 -0.00 0.04 0.17 -0.03 -0.00 0.01 -0.08 -0.05 -0.09 -0.01 0.01 0.00 -0.01 -0.13 0.05 0.04 -0.04 -0.01 -0.49 0.14 -0.09 0.00 -0.00 0.01 -0.00 0.00 0.00 0.18 -0.27 -0.01 -0.01 -0.02 -0.01 -0.02 0.09 0.04 0.37 -0.21 -0.17 -0.18 -0.16 0.39 0.00 -0.00 -0.00 -0.03 0.04 -0.02 -0.01 0.02 0.02 0.02 -0.06 -0.29 -0.02 -0.01 0.01 0.27 0.16 0.33 -0.02 0.04 -0.00 -0.00 -0.35 0.17 0.00 -0.01 -0.00 -0.06 0.00 0.01 -0.01 0.00 -0.04 -0.00 0.00 -0.01 0.11 -0.32 -0.00 0.03 -0.00 -0.01 -0.02 0.15 0.10 -0.13 0.09 0.09 0.01 0.04 -0.06 -0.05 -0.02 -0.01 0.39 0.21 0.44 -0.01 0.02 0.02 0.02 -0.08 -0.31 0.43 0.14 -0.26 -0.06 0.00 -0.04 0.01 -0.01 -0.00 0.01 0.14 -0.04 0.01 -0.01 -0.00 -0.12 0.03 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.30 0.44 0.02 0.02 0.01 0.00 0.02 -0.05 -0.09 0.06 -0.05 -0.04 -0.10 -0.13 0.25 -0.03 -0.02 -0.00 0.23 0.18 0.27 0.02 -0.03 -0.03 -0.03 0.10 0.47 0.26 0.10 -0.17 0.20 0.07 0.21 -0.00 0.01 -0.00 0.01 -0.07 0.04 -0.01 0.00 0.00 0.06 -0.02 0.01 -0.01 0.00 -0.03 -0.00 0.00 0.00 -0.03 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.24 -0.08 0.49 -0.24 -0.14 0.16 0.16 -0.36 -0.01 -0.01 -0.00 0.09 0.13 0.11 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.11 0.04 -0.07 -0.25 -0.13 -0.30 -0.03 0.04 0.00 -0.03 -0.40 0.16 -0.01 0.01 0.01 0.14 -0.03 0.01 0.01 -0.00 0.04 0.01 0.00 -0.00 0.00 0.01 -0.06 0.00 0.00 0.00 0.94 -0.01 0.30 0.04 0.09 -0.06 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 0.05 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 0.04 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.06 0.00 -0.02 -0.03 -0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.01 0.00 -0.08 -0.00 -0.02 0.27 0.77 -0.46 -0.07 -0.04 -0.04 0.01 0.00 -0.01 -0.21 -0.05 0.23 -0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.02 -0.05 0.03 -0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.35 0.00 -0.01 0.00 0.08 -0.00 0.03 -0.07 -0.21 0.12 0.04 0.02 0.03 0.04 0.01 -0.04 -0.60 -0.16 0.64 0.00 0.00 0.02 0.00 -0.01 0.01 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.01 0.04 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 0.08 -0.02 0.92 0.00 -0.00 0.02 0.10 -0.01 0.03 -0.04 -0.14 0.08 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.21 -0.05 0.22 -0.00 -0.00 -0.06 -0.04 0.07 -0.05 -0.01 -0.02 -0.05 0.02 0.02 -0.03 0.00 0.01 -0.00 0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 0.08 -0.04 0.67 0.39 0.43 0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.11 0.19 -0.06 -0.01 -0.01 -0.02 -0.22 -0.19 0.23 -0.00 -0.00 0.00 0.04 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.05 0.00 -0.02 -0.01 -0.05 0.03 -0.29 -0.17 -0.22 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.01 -0.01 0.00 -0.09 0.16 -0.05 0.00 -0.00 -0.00 -0.49 -0.43 0.60 0.00 0.00 -0.00 -0.03 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.05 0.04 -0.02 -0.00 -0.00 -0.00 0.01 -0.02 -0.08 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.02 -0.01 -0.10 -0.06 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 -0.05 0.02 -0.45 0.80 -0.23 -0.01 -0.01 -0.03 0.15 0.13 -0.18 -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 -0.04 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.02 0.01 -0.04 -0.02 -0.03 0.01 0.01 0.03 0.04 0.02 -0.02 -0.00 0.00 0.00 0.02 -0.03 0.01 -0.25 -0.20 -0.53 -0.01 -0.01 0.01 -0.04 0.01 0.02 0.67 -0.16 -0.36 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.04 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.32 0.25 0.67 -0.00 -0.00 0.01 -0.03 0.01 0.02 0.53 -0.13 -0.28 -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 0.01 0.02 -0.05 0.09 0.03 -0.03 -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 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.03 0.17 0.82 0.53 0.00 0.00 -0.00 -0.01 0.03 -0.05 -0.00 0.00 -0.01 0.17 -0.45 0.87 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -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 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.08 -0.05 -0.00 -0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 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 107.05556 885.45660 1316.09494 1404.69388 0.99989 0.01457 9.6E-4 -0.01445 0.99689 -0.07747 -0.00208 0.07745 0.99699 asymmetric 1 0.09782 0.06581 0.06166 2.03820 1.37128 1.28479 363914.0 88.44 93.34 147.15 161.23 169.57 193.88 237.90 270.08 309.06 340.14 428.61 441.64 481.07 551.34 636.14 661.47 716.67 773.85 808.23 827.04 861.29 884.30 938.05 1146.74 1157.58 1262.73 1314.14 1441.34 1632.41 2419.00 2467.51 2474.80 2495.78 2518.03 4135.74 4649.96 4830.52 5016.22 5113.86 5193.44 5267.04 5423.00 5435.16 5558.99 5563.06 0.138608 0.151736 0.152680 0.100527 -458.162176 -458.149048 -458.148104 -458.200256 95.216 44.849 109.765 0.000 0.000 0.000 0.889 2.981 39.921 0.889 2.981 28.883 93.438 38.888 40.960 1 0.597 1.973 4.410 2 0.597 1.971 4.303 3 0.604 1.947 3.410 4 0.607 1.939 3.233 5 0.608 1.934 3.135 6 0.613 1.919 2.877 7 0.624 1.885 2.488 8 0.632 1.857 2.250 9 0.645 1.818 2.002 10 0.655 1.785 1.830 11 0.691 1.678 1.429 12 0.697 1.660 1.379 13 0.716 1.607 1.239 14 0.752 1.506 1.027 15 0.802 1.378 0.820 16 0.818 1.339 0.767 17 0.854 1.254 0.663 18 0.893 1.166 0.570 19 0.917 1.114 0.520 20 0.931 1.086 0.495 21 0.957 1.035 0.452 22 0.974 1.001 0.425 0.576439e-46 -46.239246 -106.469799 0.327887e+18 17.515724 40.331445 0.289083e-59 -59.538978 -137.093563 1 0.335895e+01 0.526204 1.211629 2 0.318116e+01 0.502585 1.157245 3 0.200569e+01 0.302263 0.695986 4 0.182686e+01 0.261704 0.602596 5 0.173478e+01 0.239245 0.550882 6 0.151103e+01 0.179272 0.412789 7 0.122062e+01 0.086580 0.199359 8 0.106706e+01 0.028189 0.064907 9 0.922820e+00 -0.034883 -0.080322 10 0.830752e+00 -0.080529 -0.185424 11 0.639138e+00 -0.194405 -0.447634 12 0.617111e+00 -0.209637 -0.482706 13 0.557307e+00 -0.253906 -0.584640 14 0.470772e+00 -0.327189 -0.753381 15 0.390321e+00 -0.408578 -0.940785 16 0.370040e+00 -0.431751 -0.994144 17 0.330509e+00 -0.480817 -1.107123 18 0.295168e+00 -0.529931 -1.220210 19 0.276205e+00 -0.558769 -1.286612 20 0.266466e+00 -0.574358 -1.322509 21 0.249789e+00 -0.602427 -1.387138 22 0.239285e+00 -0.621084 -1.430099 0.164434e+05 4.215993 9.707682 1 0.389596e+01 0.590615 1.359941 2 0.372021e+01 0.570567 1.313780 3 0.256707e+01 0.409438 0.942765 4 0.239404e+01 0.379132 0.872984 5 0.230540e+01 0.362746 0.835254 6 0.209160e+01 0.320479 0.737931 7 0.181906e+01 0.259846 0.598319 8 0.167840e+01 0.224894 0.517839 9 0.154957e+01 0.190211 0.437977 10 0.146961e+01 0.167203 0.384999 11 0.131148e+01 0.117761 0.271155 12 0.129425e+01 0.112017 0.257928 13 0.124873e+01 0.096467 0.222124 14 0.118675e+01 0.074360 0.171219 15 0.113431e+01 0.054732 0.126026 16 0.112204e+01 0.050007 0.115146 17 0.109936e+01 0.041141 0.094731 18 0.108062e+01 0.033675 0.077539 19 0.107122e+01 0.029878 0.068796 20 0.106657e+01 0.027990 0.064450 21 0.105892e+01 0.024864 0.057252 22 0.105431e+01 0.022968 0.052885 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.457998e+06 5.660864 13.034620 s ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3325 -1.4453 0.7329 1.6543 -63.8632 -54.6360 -51.7067 4.4463 0.2632 -3.4615 -7.1279 2.0993 5.0286 4.4463 0.2632 -3.4615 -20.6649 -14.5202 12.2617 -2.8506 -3.1459 -9.1917 14.7268 -1.7372 6.9878 -10.5232 -858.5357 -428.5797 -321.2218 37.4145 29.4252 10.4459 -29.4569 -1.5790 -14.4614 -170.6511 -182.9206 -140.3988 16.1019 -15.1263 1.4080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007834 1.729E-9 2.12E-5 0.1386075 0.1517357 -458.1490477 -458.1481036 -458.2002562 -3.4103031,1.0460921,2.364211,-4.6377973,-2.8812201,0.9329332 C01 [X(H11O6)] -0.4007052 0.4926248 0.1426309 -1.0463433 -0.2063569 -0.1140725 -0.2027252 -1.2967526 -0.0028384 -0.1166618 0.0165294 -0.8910886 0.245963 0.0292835 -0.1121436 0.0284596 0.2852589 -0.0234222 -0.0481037 -0.0349729 0.670256 0.1520025 0.0595178 0.1144586 0.0582828 0.2199423 -0.0473118 0.1251693 -0.0493071 0.0907274 0.6514528 0.5038261 -0.1016422 0.4707212 0.7786459 -0.0680195 -0.163226 -0.1314123 0.2674526 0.4853956 -0.3128048 -0.0108085 -0.3340399 0.6512345 0.0011704 -0.0479733 0.0396176 0.2596629 0.4049686 0.0893341 -0.0958308 0.1200858 0.4562406 -0.1863935 -0.087729 -0.1368833 0.3651032 -0.8113897 -0.0956663 -0.1112242 -0.0841365 -0.8131141 -0.1863638 -0.1275753 -0.2014895 -0.6978226 0.357491 0.1391051 0.0826972 0.1687797 0.5918189 0.2172977 0.1450034 0.300129 0.3996104 -0.7185481 -0.0482188 0.0694814 -0.0427304 -0.7450063 0.046237 0.0558435 0.0324742 -0.8548247 0.5057712 -0.0170851 0.0606324 -0.0271724 0.2839495 -0.0118317 0.0060274 -0.0017239 0.2939265 0.3233507 0.0461292 0.0252374 0.0393153 0.3294218 0.0400992 -0.0022216 -0.0249645 0.2725213 0.3940167 -0.0813538 -0.0620245 -0.1123683 0.4804076 0.1502759 -0.0474712 0.1002131 0.2961214 -0.7366291 0.1656012 0.0935109 0.1442227 -0.9483319 0.1057561 0.0981117 0.0966038 -0.7119369 0.3271181 -0.0569656 0.0157368 -0.001233 0.3148448 -0.0137845 0.0495566 -0.0349586 0.289766 -0.8068965 -0.2932077 0.2197412 -0.2539762 -1.0730986 -0.1051565 0.2214609 -0.0849265 -0.6068746 0.1991326 0.0700945 -0.0954731 0.0139925 0.3079627 0.0530273 -0.0525742 0.0924481 0.2118124 -0.9268561 0.0087677 0.0217235 0.0145224 -0.8234239 0.0312582 -0.0076368 0.0226235 -0.6544127 58.33698|2.4237568|61.1980794|-0.5114026|-0.0113619|55.1927842 0.000065116 0.000033205 0.000017014 0.000026705 -0.000018634 -0.000024621 -0.000005444 -0.000012681 0.000002555 -0.000003109 0.000006387 0.000005928 -0.000054975 0.000009031 0.000014489 0.000048552 0.000001610 -0.000042548 -0.000019568 -0.000009453 0.000001132 0.000010663 -0.000013399 0.000003721 -0.000034383 0.000003241 -0.000004838 0.000018105 0.000000447 0.000005560 0.000005560 0.000007777 -0.000009578 0.000000361 -0.000016500 -0.000018081 0.000001236 -0.000013350 0.000002966 -0.000008017 -0.000006404 0.000002816 -0.000028390 0.000008988 -0.000015224 0.000007249 0.000008387 0.000014507 -0.000029661 0.000011348 0.000044202 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.9219,.3464,1.0569;-.9755,.6132,-.765;-1.5187,.6088,1.7631;.1915,1.5138,.926;.2683,-.8967,1.2285;1.7916,-.6218,-.2988;-1.8346,-1.8811,-.3096;-1.6574,-1.1217,.2985;-.7571,.5384,-1.72;.2002,.362,-1.697;-1.6444,-1.4663,-1.163;1.8887,.8986,-.3402;.8565,-1.6655,.998;.2335,-2.221,.5081;.8982,2.2051,.7003;.4821,2.7295,.0095;2.0511,.1108,-.8929; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.9219,.3464,1.0569;-.9755,.6132,-.765;-1.5187,.6088,1.7631;.1915,1.5138,.926;.2683,-.8967,1.2285;1.7916,-.6218,-.2988;-1.8346,-1.8811,-.3096;-1.6574,-1.1217,.2985;-.7571,.5384,-1.72;.2002,.362,-1.697;-1.6444,-1.4663,-1.163;1.8887,.8986,-.3402;.8565,-1.6655,.998;.2335,-2.221,.5081;.8982,2.2051,.7003;.4821,2.7295,.0095;2.0511,.1108,-.8929; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF3 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7728015966 17 17 17 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) -0.0162613714 0.000000 1.842085 0.000000 0.961108 2.585751 0.000000 1.618488 2.243245 2.108269 0.000000 1.729553 2.792966 2.397033 2.430619 0.000000 3.184049 3.065782 4.089467 2.936176 2.174492 0.000000 2.768106 2.677128 3.255020 4.142128 2.785187 3.838640 0.000000 1.808794 2.146099 2.271314 3.279967 2.150378 3.535816 0.988841 0.000000 2.788404 0.982527 3.566054 2.975293 3.435766 3.140305 3.000688 2.764143 0.000000 2.973729 1.521130 3.871353 2.864706 3.185477 2.335665 3.331151 3.103796 0.973644 0.000000 2.955671 2.220382 3.589345 4.076178 3.114853 3.642243 0.967753 1.501565 2.261898 2.651435 0.000000 3.186850 2.909507 4.014753 2.204979 2.882637 1.524148 4.646614 4.130916 3.005622 2.231583 4.330439 0.000000 2.685884 3.414157 3.376315 3.248899 0.995077 1.909213 2.999754 2.665504 3.853313 3.435707 3.311219 3.070968 0.000000 2.868466 3.333953 3.557142 3.758382 1.508013 2.374014 2.249789 2.197324 3.682400 3.396378 2.624690 3.632017 0.967835 0.000000 2.625684 2.862109 3.085293 1.013967 3.208840 3.128561 5.018467 4.214258 3.372796 3.103435 4.838963 1.941800 3.882227 4.479872 0.000000 2.957554 2.683843 3.402308 1.549920 3.831580 3.611296 5.169784 4.415053 3.054146 2.932035 4.847817 2.335163 4.520331 4.981806 0.961981 0.000000 3.563092 3.070592 4.477238 2.955437 2.948497 0.978320 4.405287 4.085485 2.958463 2.033557 4.026997 0.975994 2.856158 3.271659 2.872907 3.183359 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2854,-.688,1.282;.1361,-1.3366,-.4356;.4497,-1.1247,2.1223;-1.321,-.6026,1.1039;.4957,1.0108,1.0345;-.6593,1.6117,-.7072;2.6067,-.3364,-.1845;1.8981,-.5221,.4797;.0687,-1.3598,-1.4156;-.3992,-.5277,-1.6074;2.176,-.657,-.9897;-1.899,.7397,-.5471;.7234,1.8684,.584;1.5539,1.6232,.1517;-2.3002,-.5526,.8456;-2.4351,-1.3556,.3333;-1.3835,1.211,-1.2288; 2.0382040 1.3712850 1.2847932 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783402180 -458.300783402 1 4.568454983721e+02 -1.686286588035e+03 4.753837660353e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT47.800S Tue Jul 18 13:28:39 2023 -18.96801 -18.96165 -18.96042 -18.96008 -18.95589 -18.91697 -0.86286 -0.85384 -0.84800 -0.84495 -0.83756 -0.76675 -0.37564 -0.36753 -0.36433 -0.36062 -0.35791 -0.28361 -0.25556 -0.25143 -0.24171 -0.23360 -0.21957 -0.16875 -0.16367 -0.15842 -0.15485 -0.15218 -0.12477 -0.12269 0.14686 0.18289 0.19586 0.21239 0.22550 0.24367 0.25120 0.25720 0.25877 0.28624 0.29405 0.29773 0.31345 0.31963 0.32266 0.33876 0.34538 0.34982 0.35548 0.36319 0.36884 0.37936 0.38983 0.39195 0.40076 0.40195 0.42102 0.42924 0.45190 0.46573 0.52579 0.54021 0.56320 0.57501 0.60715 0.65614 0.66995 0.67366 0.68054 0.68400 0.70587 0.73288 0.74678 0.75650 0.78500 0.79936 1.07622 1.09433 1.10889 1.12353 1.13007 1.14849 1.15562 1.16142 1.17092 1.17996 1.19013 1.19137 1.20827 1.22985 1.24647 1.25830 1.26868 1.32956 1.36719 1.40447 1.40876 1.42800 1.43297 1.46231 1.47082 1.50799 1.53042 1.53992 1.54587 1.57989 1.59107 1.61646 1.61848 1.67685 1.70085 1.70974 1.72300 1.75367 1.77313 1.79783 1.84446 1.88313 1.89422 1.92495 1.95575 1.97228 2.07188 2.18406 2.20559 2.22289 2.25916 2.33868 2.39298 2.42419 2.46798 2.57551 2.59523 2.64723 2.68575 2.72997 2.73989 2.80106 2.81937 2.84949 2.86675 2.88853 2.93120 2.95291 3.07067 3.21871 3.25588 3.26498 3.27078 3.27384 3.28321 3.28648 3.30134 3.31236 3.31376 3.32570 3.37528 3.39234 3.46832 3.47829 3.50453 3.52416 3.55479 3.82242 3.85087 3.85895 3.87461 3.93054 4.04090 4.06039 4.06850 4.08169 4.08327 4.11901 5.14400 5.15623 5.16868 5.18912 5.20969 5.24654 5.33433 5.49338 5.52451 5.53948 5.55070 5.59089 5.75309 5.76739 5.79836 5.82740 5.84002 5.87559 50.03596 50.04262 50.04912 50.05899 50.07590 50.16972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145273 0.343065 0.244545 0.429465 0.381295 0.364858 -0.672549 0.376103 -0.686304 0.331154 0.282105 0.350797 -0.695049 0.290167 -0.710764 0.233443 -0.717059 -1.00000 -0.3325 -1.4453 0.7329 1.6543 -63.8632 -54.6360 -51.7067 4.4463 0.2632 -3.4615 -7.1279 2.0993 5.0286 4.4463 0.2632 -3.4615 -20.6649 -14.5202 12.2617 -2.8506 -3.1459 -9.1917 14.7268 -1.7372 6.9878 -10.5232 -858.5357 -428.5797 -321.2218 37.4146 29.4252 10.4459 -29.4569 -1.5790 -14.4614 -170.6511 -182.9206 -140.3988 16.1019 -15.1263 1.4080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF3 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007834 RMSD=2.054e-09 Dipole=-0.4007054,0.4926246,0.1426306 Quadrupole=-3.4103026,1.0460922,2.3642103,-4.6377968,-2.8812223,0.9329328 PG=C01 [X(H11O6)] 0 -0.9218564882 0.346441801 1.0569267668 0 -0.9754573601 0.6132027386 -0.7649522129 0 -1.5187298227 0.6087767146 1.7630789451 0 0.1915246235 1.5138045391 0.9259704302 0 0.2683273811 -0.896689024 1.228508084 0 1.7915593402 -0.6218410681 -0.29879004 0 -1.8346448153 -1.8810817035 -0.3095902527 0 -1.6574189825 -1.1216860274 0.2984527735 0 -0.7570908079 0.5383822922 -1.7199792709 0 0.2001628093 0.361980418 -1.6969610285 0 -1.6444370376 -1.4662514479 -1.1629856364 0 1.8886873498 0.8986457843 -0.3401859314 0 0.8565157105 -1.6654950698 0.9979648928 0 0.2335343131 -2.2210383004 0.5080978463 0 0.8981758908 2.2050822927 0.70034233 0 0.4820689515 2.7295223273 0.0095280037 0 2.0510522837 0.11081103 -0.892923442 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.9219,.3464,1.0569;-.9755,.6132,-.765;-1.5187,.6088,1.7631;.1915,1.5138,.926;.2683,-.8967,1.2285;1.7916,-.6218,-.2988;-1.8346,-1.8811,-.3096;-1.6574,-1.1217,.2985;-.7571,.5384,-1.72;.2002,.362,-1.697;-1.6444,-1.4663,-1.163;1.8887,.8986,-.3402;.8565,-1.6655,.998;.2335,-2.221,.5081;.8982,2.2051,.7003;.4821,2.7295,.0095;2.0511,.1108,-.8929; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF3 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7728015966 17 17 17 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) -0.0162613714 0.000000 1.842085 0.000000 0.961108 2.585751 0.000000 1.618488 2.243245 2.108269 0.000000 1.729553 2.792966 2.397033 2.430619 0.000000 3.184049 3.065782 4.089467 2.936176 2.174492 0.000000 2.768106 2.677128 3.255020 4.142128 2.785187 3.838640 0.000000 1.808794 2.146099 2.271314 3.279967 2.150378 3.535816 0.988841 0.000000 2.788404 0.982527 3.566054 2.975293 3.435766 3.140305 3.000688 2.764143 0.000000 2.973729 1.521130 3.871353 2.864706 3.185477 2.335665 3.331151 3.103796 0.973644 0.000000 2.955671 2.220382 3.589345 4.076178 3.114853 3.642243 0.967753 1.501565 2.261898 2.651435 0.000000 3.186850 2.909507 4.014753 2.204979 2.882637 1.524148 4.646614 4.130916 3.005622 2.231583 4.330439 0.000000 2.685884 3.414157 3.376315 3.248899 0.995077 1.909213 2.999754 2.665504 3.853313 3.435707 3.311219 3.070968 0.000000 2.868466 3.333953 3.557142 3.758382 1.508013 2.374014 2.249789 2.197324 3.682400 3.396378 2.624690 3.632017 0.967835 0.000000 2.625684 2.862109 3.085293 1.013967 3.208840 3.128561 5.018467 4.214258 3.372796 3.103435 4.838963 1.941800 3.882227 4.479872 0.000000 2.957554 2.683843 3.402308 1.549920 3.831580 3.611296 5.169784 4.415053 3.054146 2.932035 4.847817 2.335163 4.520331 4.981806 0.961981 0.000000 3.563092 3.070592 4.477238 2.955437 2.948497 0.978320 4.405287 4.085485 2.958463 2.033557 4.026997 0.975994 2.856158 3.271659 2.872907 3.183359 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2854,-.688,1.282;.1361,-1.3366,-.4356;.4497,-1.1247,2.1223;-1.321,-.6026,1.1039;.4957,1.0108,1.0345;-.6593,1.6117,-.7072;2.6067,-.3364,-.1845;1.8981,-.5221,.4797;.0687,-1.3598,-1.4156;-.3992,-.5277,-1.6074;2.176,-.657,-.9897;-1.899,.7397,-.5471;.7234,1.8684,.584;1.5539,1.6232,.1517;-2.3002,-.5526,.8456;-2.4351,-1.3556,.3333;-1.3835,1.211,-1.2288; 2.0382040 1.3712850 1.2847932 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783402180 -458.300783402 1 4.568454983721e+02 -1.686286588035e+03 4.753837660353e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT449.800S Tue Jul 18 13:29:43 2023 -18.96801 -18.96165 -18.96042 -18.96008 -18.95589 -18.91697 -0.86286 -0.85384 -0.84800 -0.84495 -0.83756 -0.76675 -0.37564 -0.36753 -0.36433 -0.36062 -0.35791 -0.28361 -0.25556 -0.25143 -0.24171 -0.23360 -0.21957 -0.16875 -0.16367 -0.15842 -0.15485 -0.15218 -0.12477 -0.12269 0.14686 0.18289 0.19586 0.21239 0.22550 0.24367 0.25120 0.25720 0.25877 0.28624 0.29405 0.29773 0.31345 0.31963 0.32266 0.33876 0.34538 0.34982 0.35548 0.36319 0.36884 0.37936 0.38983 0.39195 0.40076 0.40195 0.42102 0.42924 0.45190 0.46573 0.52579 0.54021 0.56320 0.57501 0.60715 0.65614 0.66995 0.67366 0.68054 0.68400 0.70587 0.73288 0.74678 0.75650 0.78500 0.79936 1.07622 1.09433 1.10889 1.12353 1.13007 1.14849 1.15562 1.16142 1.17092 1.17996 1.19013 1.19137 1.20827 1.22985 1.24647 1.25830 1.26868 1.32956 1.36719 1.40447 1.40876 1.42800 1.43297 1.46231 1.47082 1.50799 1.53042 1.53992 1.54587 1.57989 1.59107 1.61646 1.61848 1.67685 1.70085 1.70974 1.72300 1.75367 1.77313 1.79783 1.84446 1.88313 1.89422 1.92495 1.95575 1.97228 2.07188 2.18406 2.20559 2.22289 2.25916 2.33868 2.39298 2.42419 2.46798 2.57551 2.59523 2.64723 2.68575 2.72997 2.73989 2.80106 2.81937 2.84949 2.86675 2.88853 2.93120 2.95291 3.07067 3.21871 3.25588 3.26498 3.27078 3.27384 3.28321 3.28648 3.30134 3.31236 3.31376 3.32570 3.37528 3.39234 3.46832 3.47829 3.50453 3.52416 3.55479 3.82242 3.85087 3.85895 3.87461 3.93054 4.04090 4.06039 4.06850 4.08169 4.08327 4.11901 5.14400 5.15623 5.16868 5.18912 5.20969 5.24654 5.33433 5.49338 5.52451 5.53948 5.55070 5.59089 5.75309 5.76739 5.79836 5.82740 5.84002 5.87559 50.03596 50.04262 50.04912 50.05899 50.07590 50.16972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145273 0.343065 0.244545 0.429465 0.381295 0.364858 -0.672549 0.376103 -0.686304 0.331154 0.282105 0.350797 -0.695049 0.290167 -0.710764 0.233443 -0.717059 -1.00000 -0.3325 -1.4453 0.7329 1.6543 -63.8632 -54.6360 -51.7067 4.4463 0.2632 -3.4615 -7.1279 2.0993 5.0286 4.4463 0.2632 -3.4615 -20.6649 -14.5202 12.2617 -2.8506 -3.1459 -9.1917 14.7268 -1.7372 6.9878 -10.5232 -858.5357 -428.5797 -321.2218 37.4146 29.4252 10.4459 -29.4569 -1.5790 -14.4614 -170.6511 -182.9206 -140.3988 16.1019 -15.1263 1.4080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF3 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007834 RMSD=2.054e-09 Dipole=-0.4007054,0.4926246,0.1426306 Quadrupole=-3.4103026,1.0460922,2.3642103,-4.6377968,-2.8812223,0.9329328 PG=C01 [X(H11O6)] 0 -0.9218564882 0.346441801 1.0569267668 0 -0.9754573601 0.6132027386 -0.7649522129 0 -1.5187298227 0.6087767146 1.7630789451 0 0.1915246235 1.5138045391 0.9259704302 0 0.2683273811 -0.896689024 1.228508084 0 1.7915593402 -0.6218410681 -0.29879004 0 -1.8346448153 -1.8810817035 -0.3095902527 0 -1.6574189825 -1.1216860274 0.2984527735 0 -0.7570908079 0.5383822922 -1.7199792709 0 0.2001628093 0.361980418 -1.6969610285 0 -1.6444370376 -1.4662514479 -1.1629856364 0 1.8886873498 0.8986457843 -0.3401859314 0 0.8565157105 -1.6654950698 0.9979648928 0 0.2335343131 -2.2210383004 0.5080978463 0 0.8981758908 2.2050822927 0.70034233 0 0.4820689515 2.7295223273 0.0095280037 0 2.0510522837 0.11081103 -0.892923442 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.9219,.3464,1.0569;-.9755,.6132,-.765;-1.5187,.6088,1.7631;.1915,1.5138,.926;.2683,-.8967,1.2285;1.7916,-.6218,-.2988;-1.8346,-1.8811,-.3096;-1.6574,-1.1217,.2985;-.7571,.5384,-1.72;.2002,.362,-1.697;-1.6444,-1.4663,-1.163;1.8887,.8986,-.3402;.8565,-1.6655,.998;.2335,-2.221,.5081;.8982,2.2051,.7003;.4821,2.7295,.0095;2.0511,.1108,-.8929; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF3 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 295.7728015966 17 17 17 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) -0.0162613714 0.000000 1.842085 0.000000 0.961108 2.585751 0.000000 1.618488 2.243245 2.108269 0.000000 1.729553 2.792966 2.397033 2.430619 0.000000 3.184049 3.065782 4.089467 2.936176 2.174492 0.000000 2.768106 2.677128 3.255020 4.142128 2.785187 3.838640 0.000000 1.808794 2.146099 2.271314 3.279967 2.150378 3.535816 0.988841 0.000000 2.788404 0.982527 3.566054 2.975293 3.435766 3.140305 3.000688 2.764143 0.000000 2.973729 1.521130 3.871353 2.864706 3.185477 2.335665 3.331151 3.103796 0.973644 0.000000 2.955671 2.220382 3.589345 4.076178 3.114853 3.642243 0.967753 1.501565 2.261898 2.651435 0.000000 3.186850 2.909507 4.014753 2.204979 2.882637 1.524148 4.646614 4.130916 3.005622 2.231583 4.330439 0.000000 2.685884 3.414157 3.376315 3.248899 0.995077 1.909213 2.999754 2.665504 3.853313 3.435707 3.311219 3.070968 0.000000 2.868466 3.333953 3.557142 3.758382 1.508013 2.374014 2.249789 2.197324 3.682400 3.396378 2.624690 3.632017 0.967835 0.000000 2.625684 2.862109 3.085293 1.013967 3.208840 3.128561 5.018467 4.214258 3.372796 3.103435 4.838963 1.941800 3.882227 4.479872 0.000000 2.957554 2.683843 3.402308 1.549920 3.831580 3.611296 5.169784 4.415053 3.054146 2.932035 4.847817 2.335163 4.520331 4.981806 0.961981 0.000000 3.563092 3.070592 4.477238 2.955437 2.948497 0.978320 4.405287 4.085485 2.958463 2.033557 4.026997 0.975994 2.856158 3.271659 2.872907 3.183359 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2854,-.688,1.282;.1361,-1.3366,-.4356;.4497,-1.1247,2.1223;-1.321,-.6026,1.1039;.4957,1.0108,1.0345;-.6593,1.6117,-.7072;2.6067,-.3364,-.1845;1.8981,-.5221,.4797;.0687,-1.3598,-1.4156;-.3992,-.5277,-1.6074;2.176,-.657,-.9897;-1.899,.7397,-.5471;.7234,1.8684,.584;1.5539,1.6232,.1517;-2.3002,-.5526,.8456;-2.4351,-1.3556,.3333;-1.3835,1.211,-1.2288; 2.0382040 1.3712850 1.2847932 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= 333 RedAO= T EigKep= 2.68D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.304605755467 -458.319475537311 -0.014869781845 -458.319606226926 -0.000130689615 -458.319761880682 -0.000155653756 -458.319790917420 -0.000029036738 -458.319791780564 -0.000000863144 -458.319792014893 -0.000000234329 -458.319792020707 -0.000000005814 -458.319792020756 -0.000000000050 -458.319792020844 -0.000000000088 -458.319792021 10 4.567759284619e+02 -1.686431489853e+03 4.755792291448e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT842.700S Tue Jul 18 13:31:29 2023 -18.96552 -18.95947 -18.95828 -18.95827 -18.95297 -18.91332 -0.85868 -0.84964 -0.84396 -0.84071 -0.83332 -0.76250 -0.37137 -0.36383 -0.36027 -0.35643 -0.35396 -0.28031 -0.25414 -0.25014 -0.24067 -0.23219 -0.21732 -0.16688 -0.16181 -0.15681 -0.15294 -0.15025 -0.12130 -0.11914 0.14766 0.18272 0.19513 0.21105 0.22450 0.24305 0.25031 0.25609 0.25854 0.28467 0.29266 0.29682 0.31061 0.31678 0.32080 0.33587 0.34457 0.35064 0.35300 0.36113 0.36768 0.37881 0.38810 0.38963 0.39690 0.40224 0.42127 0.42364 0.44283 0.45857 0.51108 0.52742 0.54308 0.56425 0.59176 0.62201 0.63796 0.64675 0.65362 0.66041 0.66508 0.67343 0.69291 0.70975 0.71973 0.73105 0.74033 0.75844 0.77320 0.78311 0.80389 0.83447 0.87222 0.87982 0.90861 0.92668 0.95041 0.95956 0.97241 0.98191 1.00563 1.01045 1.02091 1.04124 1.04360 1.05162 1.05409 1.06971 1.08507 1.09075 1.10473 1.11289 1.12106 1.12324 1.14295 1.15418 1.15746 1.16958 1.17095 1.18871 1.19552 1.20475 1.22247 1.23722 1.25146 1.26079 1.26710 1.28790 1.29833 1.30815 1.33345 1.34507 1.36413 1.39192 1.41367 1.44449 1.45169 1.46485 1.48230 1.49796 1.50930 1.52085 1.54819 1.57243 1.58991 1.60908 1.62386 1.63396 1.64403 1.67268 1.71086 1.71962 1.73241 1.74183 1.78313 1.79335 1.81586 1.83052 1.91646 1.93422 2.02112 2.03242 2.08317 2.11209 2.12008 2.16600 2.18390 2.21914 2.26718 2.31986 2.38727 2.49582 2.64545 2.80734 2.83274 2.84093 2.87906 2.89076 2.91887 2.96180 2.98682 3.00239 3.04709 3.12851 3.23439 3.24253 3.26718 3.29365 3.34166 3.35831 3.37211 3.41652 3.42441 3.44248 3.47489 3.49918 3.54928 3.55039 3.56298 3.58368 3.60393 3.61264 3.62847 3.63206 3.67095 3.68232 3.69827 3.70648 3.71539 3.73926 3.75245 3.75633 3.78408 3.90763 3.98259 4.04359 4.06588 4.11172 4.12833 4.15970 4.20242 4.23716 4.26994 4.27538 4.29565 4.29871 4.32005 4.32918 4.35237 4.38864 4.44805 4.46759 4.49164 4.54444 4.57380 4.61061 4.79733 4.81417 4.85533 4.89884 4.91396 4.95642 4.97218 5.03746 5.07493 5.09704 5.13550 5.15993 5.16594 5.17046 5.17379 5.18475 5.25700 5.29920 5.31181 5.32412 5.33279 5.34620 5.35770 5.37390 5.39168 5.40597 5.42333 5.42773 5.43870 5.44915 5.47735 5.48858 5.51757 5.52458 5.56480 5.58089 5.58862 5.59352 5.61085 5.61816 5.63007 5.64104 5.67173 5.71998 5.72898 5.74518 5.75827 5.76244 5.76922 5.77800 5.78843 5.80040 5.82711 5.86168 5.86953 5.90254 5.96129 5.96821 6.06033 6.11442 7.02424 7.09140 7.11708 7.13697 7.14735 7.17896 7.18471 7.19947 7.21106 7.22892 7.30896 14.48835 14.50116 14.51660 14.51944 14.52423 14.53197 14.53696 14.53945 14.54611 14.55359 14.57886 14.58851 14.58947 14.59708 14.60796 14.62875 14.68788 14.71849 14.79066 14.80033 14.81650 14.82211 14.83342 14.86028 15.15548 15.20788 15.24659 15.25286 15.25839 15.26519 50.16078 50.17275 50.18439 50.19209 50.20588 50.30090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.099012 0.382852 0.191131 0.511901 0.418158 0.366831 -0.731000 0.441052 -0.747370 0.335483 0.281792 0.336494 -0.721626 0.272940 -0.722180 0.200438 -0.717883 -1.00000 -0.3394 -1.2709 0.6126 1.4511 -62.8525 -54.1316 -51.1167 4.1927 0.2155 -3.1829 -6.8189 1.9020 4.9169 4.1927 0.2155 -3.1829 -19.4596 -13.5255 10.9114 -2.6183 -2.5055 -8.7566 13.6687 -1.4561 6.2731 -10.2560 -841.7873 -423.8442 -318.5661 35.9306 27.4524 10.3742 -26.9595 -1.3129 -13.7376 -171.3069 -180.9030 -138.3914 15.5699 -14.2077 0.2358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF3 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.319792 RMSD=3.340e-09 Dipole=-0.3381971,0.4457113,0.1134885 Quadrupole=-3.2959604,0.9184641,2.3774962,-4.3735736,-2.6971252,0.8903222 PG=C01 [X(H11O6)] 0 -0.9218564882 0.346441801 1.0569267668 0 -0.9754573601 0.6132027386 -0.7649522129 0 -1.5187298227 0.6087767146 1.7630789451 0 0.1915246235 1.5138045391 0.9259704302 0 0.2683273811 -0.896689024 1.228508084 0 1.7915593402 -0.6218410681 -0.29879004 0 -1.8346448153 -1.8810817035 -0.3095902527 0 -1.6574189825 -1.1216860274 0.2984527735 0 -0.7570908079 0.5383822922 -1.7199792709 0 0.2001628093 0.361980418 -1.6969610285 0 -1.6444370376 -1.4662514479 -1.1629856364 0 1.8886873498 0.8986457843 -0.3401859314 0 0.8565157105 -1.6654950698 0.9979648928 0 0.2335343131 -2.2210383004 0.5080978463 0 0.8981758908 2.2050822927 0.70034233 0 0.4820689515 2.7295223273 0.0095280037 0 2.0510522837 0.11081103 -0.892923442