Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization acidity/ CONF24 water 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 scrf=(smd,Solvent=Water) 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:.066,.3578,-1.5388;-1.0822,1.0783,1.1702;.047,.5361,-2.4822;-.2211,1.5717,-.6793;1.4051,-1.1654,.8997;1.3429,-.2957,-1.0897;-1.6365,-1.3168,-.6609;-.9801,-.6607,-1.0833;-1.4485,.2948,1.6296;-1.6667,-.3014,.8864;-1.0715,-2.0074,-.3011;2.7401,-.0437,-.4162;.9741,-1.3427,1.7588;.1952,-.7649,1.7606;-.4361,2.3077,-.0034;-1.2649,2.6852,-.3114;2.1633,-.7614,-.6918; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187267/Gau-21444.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187267/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF24 water 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 R18 1 1 1 1 2 2 4 5 5 6 7 7 7 9 9 12 13 15 3 4 6 8 9 15 15 13 17 17 8 10 11 10 14 17 14 16 0.9602 1.5148 1.5031 1.5294 0.9794 1.8183 1.0222 0.9773 1.8086 1.0238 1.0197 1.851 0.9621 0.9774 1.96 0.9611 0.9698 0.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 8 8 10 2 2 10 5 2 2 4 5 5 6 1 1 1 1 1 1 7 7 7 9 9 9 13 15 15 15 17 17 17 4 6 8 6 8 8 10 11 11 10 14 14 14 4 16 16 6 12 12 113.8899 113.0198 113.747 109.8675 103.5924 101.6819 90.213 103.8067 95.2062 102.3979 98.6409 84.7411 104.3426 90.838 99.5543 104.6072 96.1793 99.5555 104.6333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 9 1 13 1 1 7 9 9 1 13 1 1 7 9 2 4 5 6 8 10 14 2 4 5 6 8 10 14 15 15 17 17 7 9 13 15 15 17 17 7 9 13 5 9 2 11 2 14 1 5 9 2 11 2 14 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.1607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.9838 177.3903 175.6323 173.9923 169.985 177.1317 168.3723 178.2749 179.2468 184.2624 183.9368 168.4945 184.774 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 3 4 4 6 6 3 3 6 6 8 8 3 3 4 4 8 8 8 8 11 11 2 10 10 10 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 13 13 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 9 9 9 9 13 13 15 15 15 15 17 17 10 11 10 11 10 11 2 16 2 16 2 16 5 12 5 12 5 12 2 14 2 14 5 5 4 16 4 16 6 12 -146.8058 118.6191 -22.2233 -116.7984 90.7955 -3.7797 150.8378 51.8618 -79.8805 -178.8564 26.7588 -72.2172 -166.5846 92.7612 63.9928 -36.6614 -44.1836 -144.8378 18.2319 -79.4296 121.8114 24.15 -38.006 63.4851 -26.5283 77.758 58.7098 162.9961 -15.7307 90.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 292.3791530370 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= 2.87D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 45 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00117 0.00195 0.00323 0.00536 0.00616 0.00739 0.00904 0.01017 0.01102 0.01495 0.01666 0.01911 0.02268 0.02419 0.02685 0.03823 0.04300 0.04631 0.05145 0.05362 0.05810 0.06133 0.06517 0.06664 0.07194 0.07865 0.08088 0.08795 0.09229 0.09320 0.10518 0.11011 0.12608 0.40476 0.41336 0.43048 0.48733 0.48796 0.51066 0.52273 0.55305 0.55378 0.55431 0.56851 -2.68888259e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 1.82030 3.00787 2.97933 2.98934 1.85424 3.48133 1.91753 1.85359 3.44779 1.92215 1.92044 3.47416 1.82233 1.85478 3.52243 1.82226 1.84909 1.82232 2.02786 1.98156 2.02265 1.73520 1.77339 1.89129 1.59074 1.83938 1.89721 1.79447 1.69621 1.65442 1.81885 1.59570 1.89908 1.84137 1.73517 1.87443 1.83920 3.01243 3.00799 3.10874 3.05983 3.01425 3.05709 3.05894 2.95184 3.06378 3.16532 3.20895 3.14881 2.91282 3.14779 -2.69652 1.69176 -0.49117 -2.38608 1.30673 -0.58818 2.68298 0.78350 -1.46276 2.92095 0.45984 -1.43964 -3.04403 1.31293 1.06147 -0.86476 -0.77029 -2.69651 0.47034 -1.23010 2.30678 0.60634 -0.76239 1.04119 -0.41458 1.42475 1.24706 3.08638 -0.16476 1.74303 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00012 -0.00023 0.00002 -0.00008 -0.00002 0.00003 -0.00027 -0.00002 0.00003 0.00003 -0.00000 0.00001 -0.00014 0.00001 0.00001 0.00000 -0.00005 -0.00009 0.00004 -0.00011 0.00009 0.00013 0.00006 0.00001 0.00024 0.00004 -0.00000 0.00016 0.00001 -0.00014 -0.00010 0.00001 -0.00026 0.00001 -0.00003 0.00002 -0.00002 0.00012 0.00013 -0.00006 -0.00012 -0.00006 0.00018 -0.00003 -0.00007 -0.00014 -0.00009 -0.00029 -0.00002 -0.00011 -0.00038 -0.00011 -0.00039 -0.00017 -0.00045 0.00014 0.00029 -0.00009 0.00007 0.00004 0.00019 -0.00004 0.00002 0.00015 0.00022 0.00004 0.00011 0.00017 0.00016 0.00018 0.00017 0.00012 0.00018 -0.00012 -0.00014 0.00006 0.00004 -0.00009 -0.00021 -0.00000 0.00003 0.00018 -0.00008 -0.00002 0.00009 -0.00000 0.00000 -0.00016 -0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00010 -0.00000 -0.00001 -0.00001 -0.00002 -0.00015 -0.00001 0.00012 0.00010 0.00002 0.00002 0.00006 -0.00004 -0.00001 -0.00005 -0.00012 0.00002 -0.00004 -0.00013 0.00000 -0.00006 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00002 -0.00013 -0.00001 0.00010 -0.00007 0.00003 0.00008 0.00007 0.00001 0.00014 0.00013 -0.00002 0.00004 0.00001 0.00006 0.00016 0.00021 0.00012 0.00027 0.00001 0.00016 0.00008 0.00023 0.00004 0.00007 0.00007 0.00010 -0.00007 -0.00004 -0.00003 0.00002 0.00004 0.00010 0.00010 0.00007 -0.00003 -0.00005 -0.00016 -0.00018 -0.00018 -0.00019 0.00000 0.00005 0.00030 -0.00031 -0.00000 0.00001 -0.00002 0.00003 -0.00043 -0.00005 0.00005 0.00007 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 -0.00000 -0.00008 -0.00024 0.00003 0.00001 0.00018 0.00014 0.00008 0.00006 0.00020 0.00003 -0.00005 0.00004 0.00003 -0.00018 -0.00023 0.00002 -0.00031 0.00001 -0.00003 0.00007 -0.00001 0.00013 0.00010 -0.00019 -0.00013 0.00004 0.00012 0.00000 0.00001 -0.00007 -0.00008 -0.00015 0.00011 -0.00013 -0.00035 -0.00011 -0.00032 -0.00002 -0.00023 0.00026 0.00057 -0.00008 0.00023 0.00011 0.00042 -0.00001 0.00010 0.00022 0.00032 -0.00003 0.00007 0.00013 0.00019 0.00022 0.00027 0.00023 0.00026 -0.00015 -0.00019 -0.00010 -0.00014 -0.00027 -0.00041 1.82030 3.00792 2.97963 2.98903 1.85423 3.48134 1.91751 1.85362 3.44737 1.92211 1.92049 3.47423 1.82232 1.85477 3.52239 1.82226 1.84909 1.82231 2.02778 1.98131 2.02267 1.73521 1.77357 1.89144 1.59082 1.83944 1.89741 1.79450 1.69616 1.65447 1.81888 1.59552 1.89885 1.84139 1.73486 1.87443 1.83918 3.01250 3.00798 3.10886 3.05993 3.01406 3.05696 3.05898 2.95196 3.06378 3.16533 3.20888 3.14874 2.91267 3.14790 -2.69665 1.69141 -0.49127 -2.38640 1.30671 -0.58841 2.68323 0.78407 -1.46284 2.92118 0.45995 -1.43921 -3.04404 1.31302 1.06169 -0.86443 -0.77032 -2.69645 0.47048 -1.22991 2.30700 0.60661 -0.76217 1.04145 -0.41473 1.42456 1.24696 3.08624 -0.16503 1.74262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000706 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.304138e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 4 5 5 6 7 7 7 9 9 12 13 15 3 4 6 8 9 15 15 13 17 17 8 10 11 10 14 17 14 16 0.9633 1.5917 1.5766 1.5819 0.9812 1.8422 1.0147 0.9809 1.8245 1.0172 1.0163 1.8384 0.9643 0.9815 1.864 0.9643 0.9785 0.9643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 8 8 10 2 2 10 5 2 2 4 5 5 6 1 1 1 1 1 1 7 7 7 9 9 9 13 15 15 15 17 17 17 4 6 8 6 8 8 10 11 11 10 14 14 14 4 16 16 6 12 12 116.1879 113.5348 115.8892 99.4194 101.6077 108.3631 91.1425 105.3885 108.7019 102.8154 97.1857 94.7915 104.2124 91.4269 108.8091 105.5027 99.4178 107.3967 105.3785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 9 1 13 1 1 7 9 9 1 13 1 1 7 2 4 5 6 8 10 14 2 4 5 6 8 10 15 15 17 17 7 9 13 15 15 17 17 7 9 5 9 2 11 2 14 1 5 9 2 11 2 14 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.5995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3451 178.1176 175.3151 172.7038 175.1584 175.2643 169.1281 175.5418 181.3598 183.8593 180.4137 166.8921 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 3 4 4 6 6 3 3 6 6 8 8 3 3 4 4 8 8 8 8 11 11 2 10 10 10 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 13 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 9 9 9 9 13 13 15 15 15 15 17 10 11 10 11 10 11 2 16 2 16 2 16 5 12 5 12 5 12 2 14 2 14 5 5 4 16 4 16 6 -154.4991 96.9306 -28.1418 -136.7121 74.8699 -33.7004 153.7232 44.8912 -83.8101 167.3579 26.3469 -82.4851 -174.4103 75.2252 60.8177 -49.5469 -44.1344 -154.4989 26.9486 -70.4795 132.1686 34.7405 -43.6818 59.656 -23.7536 81.6319 71.4512 176.8367 -9.4401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0150560011 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.066,.3578,-1.5388;-1.0822,1.0783,1.1702;.047,.5361,-2.4822;-.2211,1.5717,-.6793;1.4051,-1.1654,.8997;1.3429,-.2957,-1.0897;-1.6365,-1.3168,-.6609;-.9801,-.6607,-1.0833;-1.4485,.2948,1.6296;-1.6667,-.3013,.8864;-1.0715,-2.0074,-.3012;2.7401,-.0437,-.4162;.9741,-1.3427,1.7588;.1952,-.7649,1.7606;-.4362,2.3077,-.0034;-1.2649,2.6852,-.3114;2.1633,-.7614,-.6919; 0.000000 3.029215 0.000000 0.960211 3.861191 0.000000 1.514784 2.098929 2.096348 0.000000 3.171765 3.360660 4.022018 3.553799 0.000000 1.503127 3.588310 2.076105 2.470135 2.172098 0.000000 2.544329 3.065436 3.095822 3.216671 3.422021 3.178610 0.000000 1.529398 2.848274 2.108038 2.392184 3.142622 2.351467 1.019722 0.000000 3.512341 0.979377 4.381934 2.909986 3.287502 3.941439 2.806987 2.914123 0.000000 3.052559 1.525006 3.871021 2.837100 3.191026 3.600326 1.850997 2.116614 0.977447 0.000000 2.901732 3.418568 3.532277 3.698095 2.878302 3.062855 0.962119 1.560056 3.028191 2.162188 0.000000 2.927840 4.287812 3.443386 3.383389 2.184478 1.571320 4.564552 3.829465 4.673734 4.602437 4.289187 0.000000 3.819802 3.230503 4.730225 3.983270 0.977332 3.057129 3.559693 3.515878 2.926922 2.969752 2.978220 3.088123 0.000000 3.487614 2.318984 4.440213 3.403806 1.537966 3.108282 3.086096 3.078946 1.960025 2.108532 2.720183 3.425601 0.969827 0.000000 2.532146 1.818310 3.084887 1.022196 4.033445 3.335098 3.874351 3.205230 2.782753 3.018821 4.371827 3.973444 4.291854 3.598801 0.000000 2.948564 2.193312 3.324401 1.569912 4.839689 4.036285 4.034344 3.445501 3.084718 3.242748 4.696561 4.847413 5.051997 4.281123 0.961306 0.000000 2.523661 4.169526 3.060623 3.335990 1.808636 1.023821 3.840328 3.169226 4.421481 4.167864 3.488406 0.961079 2.785258 3.144489 4.080542 4.876056 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:-.0755,-1.5157,.6069;-1.5661,.7029,-.8187;-.1501,-2.36,1.0582;-1.0958,-1.3169,-.495;1.7857,.7615,-.5808;1.3063,-1.2523,.0772;-.4257,.5685,2.0236;-.2926,-.3081,1.5199;-1.3946,1.5765,-.4104;-1.1585,1.3366,.5073;.4249,1.011,1.9432;2.2119,-1.2876,-1.2064;1.5109,1.6846,-.7469;.5427,1.6599,-.6958;-1.7548,-1.0577,-1.2321;-2.6219,-1.2192,-.8498;2.2166,-.9723,-.2986; 1.6897191 1.4818250 1.2641107 -19.10350 -19.10015 -19.09978 -19.09976 -19.09891 -19.06067 -1.00472 -0.99322 -0.98612 -0.98593 -0.97744 -0.91856 -0.51603 -0.51329 -0.51108 -0.50880 -0.50647 -0.42146 -0.40098 -0.39644 -0.39244 -0.38534 -0.35822 -0.31014 -0.30690 -0.30417 -0.30301 -0.30162 -0.27147 -0.27079 0.01786 0.06220 0.06544 0.07510 0.10453 0.11229 0.12153 0.12395 0.13211 0.15339 0.16100 0.16787 0.17457 0.17872 0.18438 0.18980 0.21090 0.22195 0.22820 0.23495 0.24027 0.25404 0.26628 0.26758 0.27558 0.28443 0.28891 0.30712 0.33963 0.34887 0.39537 0.41311 0.42731 0.45908 0.47794 0.52037 0.53373 0.53709 0.54829 0.56114 0.59576 0.61954 0.62914 0.63463 0.65692 0.67534 0.91079 0.94028 0.96039 0.97157 1.00733 1.01591 1.02141 1.03154 1.03797 1.04611 1.06065 1.08213 1.10005 1.10746 1.11491 1.13403 1.14292 1.16215 1.25275 1.26860 1.28010 1.28354 1.30649 1.32128 1.32639 1.36601 1.37968 1.41051 1.43433 1.44246 1.46690 1.48994 1.50403 1.52232 1.55495 1.56732 1.60792 1.62283 1.64035 1.64820 1.68573 1.72799 1.74700 1.75813 1.77622 1.81174 2.02367 2.04302 2.05283 2.07643 2.10630 2.14050 2.29179 2.33584 2.36737 2.38513 2.47671 2.58573 2.62402 2.63487 2.65207 2.68034 2.71919 2.74205 2.75732 2.78142 2.81002 2.88889 3.01607 3.05463 3.10238 3.11806 3.12995 3.13931 3.15005 3.16408 3.16951 3.17744 3.18572 3.21637 3.29088 3.31132 3.31441 3.33157 3.37563 3.37739 3.40242 3.66623 3.72533 3.74695 3.77641 3.82219 3.90033 3.93274 3.95134 3.95881 3.96400 3.98552 4.97122 5.02377 5.03641 5.05634 5.07741 5.09684 5.11627 5.33169 5.38056 5.39831 5.42081 5.48338 5.57798 5.72544 5.74616 5.75734 5.77983 5.80782 49.90030 49.90839 49.92121 49.93810 49.94712 50.02518 1-A. -1.7772 -4.9408 0.7494 5.3039 -56.4325 -55.1906 -54.5860 1.8216 -0.8329 2.5208 -1.0295 0.2124 0.8170 1.8216 -0.8329 2.5208 -43.5027 -37.5156 -12.9965 -5.9297 -21.2888 0.8960 19.7677 -7.1197 18.1227 15.9361 -606.2615 -503.1494 -409.9907 41.6451 -5.9620 -4.5150 7.4144 4.8754 -10.9531 -223.1393 -158.1832 -138.1755 23.0696 -4.7739 -15.1594 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:.0185,.2601,-1.6269;-1.0626,.9573,1.194;.0503,.4464,-2.5715;-.2085,1.5125,-.6712;1.521,-.9591,1.072;1.3851,-.2659,-1.0427;-1.8726,-1.2752,-.7377;-1.134,-.7146,-1.1535;-1.4056,.1495,1.6329;-1.6677,-.4157,.8745;-1.5074,-2.1645,-.6626;2.8215,.1015,-.5074;1.1132,-1.1247,1.9485;.2381,-.6905,1.8922;-.3359,2.2097,.055;-1.0401,2.7869,-.2625;2.2127,-.6421,-.5863; 0.000000 3.100377 0.000000 0.963261 3.959551 0.000000 1.591695 2.125230 2.194226 0.000000 3.320846 3.219128 4.172901 3.484092 0.000000 1.576596 3.534169 2.150896 2.416721 2.229514 0.000000 2.593111 3.061267 3.166078 3.247297 3.858966 3.424109 0.000000 1.581891 2.882872 2.181950 2.459496 3.472979 2.561141 1.016251 0.000000 3.559016 0.981219 4.459173 2.932499 3.179384 3.888334 2.804923 2.929931 0.000000 3.091509 1.534077 3.945840 2.869966 3.240760 3.608064 1.838447 2.118292 0.981509 0.000000 3.022808 3.659303 3.589877 3.899746 3.692340 3.480828 0.964337 1.575699 3.261045 2.333829 0.000000 3.022449 4.325934 3.472591 3.346469 2.304493 1.576296 4.897263 4.090148 4.738286 4.725545 4.888650 0.000000 3.987451 3.104574 4.901870 3.945244 0.980877 3.123906 4.019094 3.852315 2.840285 3.064243 3.842711 3.233248 0.000000 3.651889 2.212421 4.610027 3.409404 1.546242 3.179567 3.422482 3.340607 1.863990 2.177949 3.427337 3.613827 0.978497 0.000000 2.599108 1.842243 3.186961 1.014713 3.810985 3.208650 3.890278 3.263263 2.806828 3.055852 4.584904 3.837959 4.099227 3.480820 0.000000 3.060571 2.338664 3.463859 1.575644 4.730003 3.976206 4.173681 3.614322 3.268351 3.455969 4.989534 4.709932 4.982611 4.285949 0.964328 0.000000 2.590588 4.056486 3.130740 3.242182 1.824494 1.017160 4.136823 3.395142 4.317759 4.152461 4.020307 0.964296 2.804858 3.169300 3.878033 4.737462 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:-.1676,-1.6605,.4065;-1.1993,.8656,-1.0655;-.2705,-2.5935,.6227;-.7184,-1.2039,-1.0153;1.852,.9373,-.042;1.3362,-1.211,.2571;-1.3788,.0879,1.8899;-.8982,-.643,1.3726;-1.2245,1.6286,-.449;-1.3443,1.1983,.425;-.7382,.408,2.5357;2.6096,-1.1466,-.6696;1.5888,1.8763,-.1468;.6182,1.8419,-.2663;-1.0112,-.773,-1.8861;-1.8875,-1.1314,-2.0692;2.2735,-.8246,.1748; 1.5817276 1.4345908 1.2686278 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= 3.19D-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 -6.99219816e-01 -1.94384104e+00 2.94832737e-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 -0.000361503 0.000791105 -0.003237413 0.000925593 0.002125893 -0.000501291 0.000063991 0.000634322 -0.003352541 -0.000298870 -0.000379155 -0.000038923 0.001668621 0.000426417 -0.003599817 -0.000293140 0.000066036 0.000123888 -0.003264459 -0.000455207 0.000161435 0.000137121 0.000080253 0.000167318 0.000383880 -0.001028506 0.003335629 -0.001301780 -0.001815091 -0.001828827 0.000877922 -0.003237900 0.000838330 0.003158564 0.002054957 0.000487729 0.001513746 -0.003118408 0.003799161 -0.004036312 0.002692130 0.000760417 0.001694939 0.002119372 0.002834680 -0.002477379 0.002483725 -0.000766270 0.001609067 -0.003439941 0.000816494 0.004036312 0.001964033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402239381076 -458.402239650786 -0.000000269710 -458.402239649647 0.000000001139 -458.402239654435 -0.000000004788 -458.402239654467 -0.000000000032 -458.402239654469 -0.000000000001 -458.402239654 6 4.568487143491e+02 -1.671642735406e+03 4.683823672142e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT8912.400S Tue Jul 18 13:26:46 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 -1.146371 0.395407 0.302357 0.471668 0.405988 0.473656 -0.791085 0.466246 -0.766064 0.355151 0.299263 0.297571 -0.805643 0.366905 -0.820879 0.304476 -0.808647 -1.00000 -19.10563 -19.10468 -19.10404 -19.10331 -19.09776 -19.05662 -1.00392 -0.99208 -0.98848 -0.98615 -0.97665 -0.91041 -0.51852 -0.51586 -0.51180 -0.50892 -0.50576 -0.41574 -0.40436 -0.39300 -0.38958 -0.38278 -0.36072 -0.31061 -0.30760 -0.30674 -0.30468 -0.30246 -0.26790 -0.26720 0.01757 0.06256 0.06408 0.07169 0.10248 0.11159 0.12140 0.12505 0.13114 0.15157 0.15769 0.16891 0.17061 0.17775 0.18445 0.19180 0.20503 0.21423 0.22832 0.23303 0.24694 0.25555 0.26375 0.26676 0.26888 0.27823 0.29062 0.29423 0.32085 0.33278 0.37495 0.39922 0.40963 0.46113 0.48253 0.51884 0.52540 0.52870 0.54510 0.56525 0.59577 0.61630 0.61956 0.63119 0.65635 0.65892 0.91422 0.95574 0.95798 0.97541 1.00752 1.02166 1.02942 1.03452 1.04875 1.05233 1.06859 1.08240 1.09238 1.09853 1.10579 1.13418 1.14851 1.15116 1.25707 1.26356 1.27317 1.27626 1.29728 1.30453 1.33461 1.36000 1.38222 1.38848 1.40524 1.43993 1.46563 1.48849 1.49815 1.51411 1.53406 1.56203 1.60044 1.60912 1.62434 1.66358 1.69219 1.72606 1.73040 1.76607 1.77345 1.79984 2.01917 2.03023 2.04166 2.07821 2.11002 2.13908 2.29183 2.30310 2.33378 2.38760 2.47623 2.57282 2.58870 2.61124 2.63621 2.68963 2.72005 2.73194 2.74871 2.77510 2.79368 2.85305 3.01547 3.05424 3.09592 3.10177 3.10883 3.12411 3.13688 3.14374 3.15761 3.16348 3.16840 3.18977 3.26551 3.28358 3.30873 3.32416 3.32880 3.35089 3.39134 3.67465 3.72165 3.73439 3.74854 3.78723 3.89640 3.91788 3.92680 3.93925 3.94873 3.96181 4.96167 5.01483 5.02293 5.04916 5.05574 5.10341 5.11353 5.32525 5.38152 5.39303 5.39674 5.46946 5.59041 5.67767 5.69646 5.72560 5.73238 5.78425 49.89403 49.89828 49.90506 49.93033 49.94752 50.01663 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 -1.137517 0.380470 0.299044 0.446554 0.397725 0.442967 -0.777073 0.431516 -0.769750 0.381230 0.303636 0.300845 -0.811161 0.384973 -0.800665 0.312702 -0.785496 -1.00000 -7.28147198e-01 -2.21874245e+00 -8.92364543e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8508 -5.6395 -0.2268 5.9397 -57.4724 -55.9438 -47.4758 -1.6866 1.5676 5.5519 -3.8417 -2.3132 6.1549 -1.6866 1.5676 5.5519 -16.0486 -50.8315 15.8095 -14.1959 -28.5910 -32.9212 5.4313 2.6239 5.1119 -0.4314 -606.9066 -517.7910 -372.0198 -2.7539 6.7659 -17.9040 8.7718 27.3969 12.8757 -218.4990 -161.0682 -142.1829 38.5038 -5.9707 0.9914 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4022397 5.016E-9 1.306E-5 -1.9428896,5.9334094,-3.9905198,2.4522695,-1.5867493,0.1115014 C01 [X(H11O6)] -0.2170989 1.1267828 -2.0357328 -0.000034480 -0.000000938 0.000009502 -0.000016651 -0.000016170 0.000002111 0.000012114 -0.000001843 0.000001587 -0.000008077 0.000004447 0.000004799 0.000008361 0.000016003 -0.000004062 0.000025145 0.000003209 0.000007616 0.000024856 -0.000032321 0.000000337 0.000020264 0.000003082 -0.000013998 -0.000008985 -0.000006756 -0.000012033 0.000005478 -0.000008541 0.000000459 0.000007987 -0.000007735 -0.000004359 0.000000426 0.000021835 0.000003774 -0.000001756 0.000010538 0.000000699 0.000002510 0.000003861 0.000001100 -0.000015111 0.000002489 -0.000016006 -0.000024608 -0.000015180 0.000003548 0.000002527 0.000024019 0.000014926 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:.0185,.2601,-1.6269;-1.0626,.9573,1.194;.0503,.4464,-2.5714;-.2085,1.5125,-.6712;1.521,-.9591,1.072;1.3851,-.2659,-1.0427;-1.8726,-1.2752,-.7377;-1.134,-.7146,-1.1535;-1.4056,.1495,1.6329;-1.6677,-.4157,.8745;-1.5074,-2.1645,-.6626;2.8215,.1015,-.5074;1.1132,-1.1247,1.9485;.2381,-.6905,1.8922;-.3359,2.2097,.055;-1.0401,2.7869,-.2625;2.2127,-.6421,-.5863; Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization acidity/ CONF24 water 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:.0185,.2601,-1.6269;-1.0626,.9573,1.194;.0503,.4464,-2.5715;-.2085,1.5125,-.6712;1.521,-.9591,1.072;1.3851,-.2659,-1.0427;-1.8726,-1.2752,-.7377;-1.134,-.7146,-1.1535;-1.4056,.1495,1.6329;-1.6677,-.4157,.8745;-1.5074,-2.1645,-.6626;2.8215,.1015,-.5074;1.1132,-1.1247,1.9485;.2381,-.6905,1.8922;-.3359,2.2097,.055;-1.0401,2.7869,-.2625;2.2127,-.6421,-.5863; Optimization acidity/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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/water/CONF24/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 4 5 5 6 7 7 7 9 9 12 13 15 3 4 6 8 9 15 15 13 17 17 8 10 11 10 14 17 14 16 0.9633 1.5917 1.5766 1.5819 0.9812 1.8422 1.0147 0.9809 1.8245 1.0172 1.0163 1.8384 0.9643 0.9815 1.864 0.9643 0.9785 0.9643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 6 8 8 10 2 2 10 5 2 2 4 5 5 6 1 1 1 1 1 1 7 7 7 9 9 9 13 15 15 15 17 17 17 4 6 8 6 8 8 10 11 11 10 14 14 14 4 16 16 6 12 12 116.1879 113.5348 115.8892 99.4194 101.6077 108.3631 91.1425 105.3885 108.7019 102.8154 97.1857 94.7915 104.2124 91.4269 108.8091 105.5027 99.4178 107.3967 105.3785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 9 1 13 1 1 7 9 9 1 13 1 1 7 9 2 4 5 6 8 10 14 2 4 5 6 8 10 14 15 15 17 17 7 9 13 15 15 17 17 7 9 13 5 9 2 11 2 14 1 5 9 2 11 2 14 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.5995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3451 178.1176 175.3151 172.7038 175.1584 175.2643 169.1281 175.5418 181.3598 183.8593 180.4137 166.8921 180.3549 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 3 4 4 6 6 3 3 6 6 8 8 3 3 4 4 8 8 8 8 11 11 2 10 10 10 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 13 13 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 9 9 9 9 13 13 15 15 15 15 17 17 10 11 10 11 10 11 2 16 2 16 2 16 5 12 5 12 5 12 2 14 2 14 5 5 4 16 4 16 6 12 -154.4991 96.9306 -28.1418 -136.7121 74.8699 -33.7004 153.7232 44.8912 -83.8101 167.3579 26.3469 -82.4851 -174.4103 75.2252 60.8177 -49.5469 -44.1344 -154.4989 26.9486 -70.4795 132.1686 34.7405 -43.6818 59.656 -23.7536 81.6319 71.4512 176.8367 -9.4401 99.8683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00011 0.00100 0.00130 0.00179 0.00196 0.00247 0.00392 0.00485 0.00541 0.00664 0.00707 0.00785 0.00874 0.00931 0.01022 0.01158 0.01396 0.01473 0.01539 0.01658 0.01704 0.01764 0.01814 0.01935 0.02327 0.02410 0.02492 0.02684 0.02985 0.05648 0.05960 0.06788 0.07485 0.08992 0.35186 0.35577 0.36180 0.43414 0.43925 0.45360 0.46673 0.52802 0.52811 0.52820 0.52827 Angle between quadratic step and forces= 72.01 degrees. 1 2 3 0.00176179 0.00000250 0.00000000 0.00000214 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 1.82030 3.00787 2.97933 2.98934 1.85424 3.48133 1.91753 1.85359 3.44779 1.92215 1.92044 3.47416 1.82233 1.85478 3.52243 1.82226 1.84909 1.82232 2.02786 1.98156 2.02265 1.73520 1.77339 1.89129 1.59074 1.83938 1.89721 1.79447 1.69621 1.65442 1.81885 1.59570 1.89908 1.84137 1.73517 1.87443 1.83920 3.01243 3.00799 3.10874 3.05983 3.01425 3.05709 3.05894 2.95184 3.06378 3.16532 3.20895 3.14881 2.91282 3.14779 -2.69652 1.69176 -0.49117 -2.38608 1.30673 -0.58818 2.68298 0.78350 -1.46276 2.92095 0.45984 -1.43964 -3.04403 1.31293 1.06147 -0.86476 -0.77029 -2.69651 0.47034 -1.23010 2.30678 0.60634 -0.76239 1.04119 -0.41458 1.42475 1.24706 3.08638 -0.16476 1.74303 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00079 -0.00091 -0.00004 0.00066 -0.00003 0.00002 -0.00069 -0.00013 0.00017 -0.00006 -0.00003 -0.00001 0.00013 -0.00001 -0.00002 -0.00001 0.00018 -0.00104 -0.00006 0.00183 0.00077 -0.00134 -0.00023 0.00017 0.00077 0.00007 -0.00010 -0.00048 0.00011 -0.00049 -0.00162 0.00002 -0.00035 0.00191 0.00013 0.00015 -0.00010 0.00031 -0.00036 -0.00022 0.00015 0.00032 0.00010 0.00014 0.00049 -0.00017 -0.00004 0.00029 0.00034 -0.00072 -0.00144 0.00006 -0.00065 0.00198 0.00127 0.00064 0.00257 0.00082 0.00275 -0.00000 0.00193 -0.00078 -0.00282 -0.00183 -0.00386 -0.00297 -0.00500 -0.00026 -0.00012 -0.00010 0.00004 -0.00132 -0.00131 0.00019 -0.00003 -0.00028 -0.00050 0.00255 0.00315 0.00000 -0.00000 0.00079 -0.00091 -0.00004 0.00066 -0.00003 0.00002 -0.00069 -0.00013 0.00017 -0.00005 -0.00003 -0.00001 0.00013 -0.00001 -0.00002 -0.00001 0.00018 -0.00104 -0.00006 0.00183 0.00077 -0.00135 -0.00023 0.00017 0.00077 0.00007 -0.00010 -0.00048 0.00011 -0.00049 -0.00162 0.00002 -0.00035 0.00191 0.00013 0.00015 -0.00010 0.00031 -0.00036 -0.00022 0.00015 0.00032 0.00010 0.00014 0.00049 -0.00017 -0.00004 0.00029 0.00034 -0.00072 -0.00144 0.00006 -0.00065 0.00198 0.00127 0.00064 0.00257 0.00082 0.00275 -0.00000 0.00193 -0.00079 -0.00282 -0.00183 -0.00386 -0.00297 -0.00500 -0.00026 -0.00012 -0.00010 0.00004 -0.00132 -0.00131 0.00019 -0.00003 -0.00028 -0.00050 0.00255 0.00315 1.82030 3.00787 2.98012 2.98844 1.85419 3.48199 1.91750 1.85361 3.44710 1.92202 1.92061 3.47411 1.82231 1.85477 3.52257 1.82224 1.84907 1.82231 2.02805 1.98052 2.02259 1.73702 1.77416 1.88995 1.59051 1.83955 1.89798 1.79454 1.69611 1.65395 1.81896 1.59521 1.89746 1.84139 1.73482 1.87633 1.83933 3.01258 3.00789 3.10905 3.05947 3.01403 3.05724 3.05926 2.95194 3.06392 3.16582 3.20878 3.14878 2.91311 3.14813 -2.69724 1.69032 -0.49110 -2.38673 1.30871 -0.58691 2.68361 0.78607 -1.46194 2.92370 0.45984 -1.43771 -3.04482 1.31011 1.05964 -0.86861 -0.77326 -2.70152 0.47008 -1.23022 2.30668 0.60638 -0.76371 1.03989 -0.41439 1.42472 1.24677 3.08588 -0.16221 1.74618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.008344 0.001762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.476657e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 288.0170179967 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) -0.0142430662 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.100377 0.000000 0.963261 3.959551 0.000000 1.591695 2.125230 2.194226 0.000000 3.320846 3.219128 4.172901 3.484092 0.000000 1.576596 3.534169 2.150896 2.416721 2.229514 0.000000 2.593111 3.061267 3.166078 3.247297 3.858966 3.424109 0.000000 1.581891 2.882872 2.181950 2.459496 3.472979 2.561141 1.016251 0.000000 3.559016 0.981219 4.459173 2.932499 3.179384 3.888334 2.804923 2.929931 0.000000 3.091509 1.534077 3.945840 2.869966 3.240760 3.608064 1.838447 2.118292 0.981509 0.000000 3.022808 3.659303 3.589877 3.899746 3.692340 3.480828 0.964337 1.575699 3.261045 2.333829 0.000000 3.022449 4.325934 3.472591 3.346469 2.304493 1.576296 4.897263 4.090148 4.738286 4.725545 4.888650 0.000000 3.987451 3.104574 4.901870 3.945244 0.980877 3.123906 4.019094 3.852315 2.840285 3.064243 3.842711 3.233248 0.000000 3.651889 2.212421 4.610027 3.409404 1.546242 3.179567 3.422482 3.340607 1.863990 2.177949 3.427337 3.613827 0.978497 0.000000 2.599108 1.842243 3.186961 1.014713 3.810985 3.208650 3.890278 3.263263 2.806828 3.055852 4.584904 3.837959 4.099227 3.480820 0.000000 3.060571 2.338664 3.463859 1.575644 4.730003 3.976206 4.173681 3.614322 3.268351 3.455969 4.989534 4.709932 4.982611 4.285949 0.964328 0.000000 2.590588 4.056486 3.130740 3.242182 1.824494 1.017160 4.136823 3.395142 4.317759 4.152461 4.020307 0.964296 2.804858 3.169300 3.878033 4.737462 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:-.1676,-1.6605,.4065;-1.1993,.8656,-1.0655;-.2705,-2.5935,.6227;-.7184,-1.2039,-1.0153;1.852,.9373,-.042;1.3362,-1.211,.2571;-1.3788,.0879,1.8899;-.8982,-.643,1.3726;-1.2245,1.6286,-.449;-1.3443,1.1983,.425;-.7382,.408,2.5357;2.6096,-1.1466,-.6696;1.5888,1.8763,-.1468;.6182,1.8419,-.2663;-1.0112,-.773,-1.8861;-1.8875,-1.1314,-2.0692;2.2735,-.8246,.1748; 1.5817276 1.4345908 1.2686278 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= 3.19D-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 -458.402239654480 -458.402239654 1 4.568487120236e+02 -1.671642725841e+03 4.683823599751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5151 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343722. 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= 2.92D+01 1.45D+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= 1.01D+00 1.57D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.25D-02 1.58D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 3.64D-05 8.01D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 7.62D-08 3.91D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 6.94D-11 9.58D-07. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 4.78D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.343 -1.429 71.000 0.173 0.827 71.753 64.995 -0.854 65.071 0.389 0.975 65.259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1270.300S Tue Jul 18 13:29:26 2023 -19.10563 -19.10468 -19.10404 -19.10331 -19.09776 -19.05662 -1.00392 -0.99208 -0.98848 -0.98615 -0.97665 -0.91041 -0.51852 -0.51586 -0.51180 -0.50892 -0.50576 -0.41574 -0.40436 -0.39300 -0.38958 -0.38278 -0.36072 -0.31061 -0.30760 -0.30674 -0.30468 -0.30246 -0.26790 -0.26720 0.01757 0.06256 0.06408 0.07169 0.10248 0.11159 0.12140 0.12505 0.13114 0.15157 0.15769 0.16891 0.17061 0.17775 0.18445 0.19180 0.20503 0.21423 0.22832 0.23303 0.24694 0.25555 0.26375 0.26676 0.26888 0.27823 0.29062 0.29423 0.32085 0.33278 0.37495 0.39922 0.40963 0.46113 0.48253 0.51884 0.52540 0.52870 0.54510 0.56525 0.59577 0.61630 0.61956 0.63119 0.65635 0.65892 0.91422 0.95574 0.95798 0.97541 1.00752 1.02166 1.02942 1.03452 1.04875 1.05233 1.06859 1.08240 1.09238 1.09853 1.10579 1.13418 1.14851 1.15116 1.25707 1.26356 1.27317 1.27626 1.29728 1.30453 1.33461 1.36000 1.38222 1.38848 1.40524 1.43993 1.46563 1.48849 1.49815 1.51411 1.53406 1.56203 1.60044 1.60912 1.62434 1.66358 1.69219 1.72606 1.73040 1.76607 1.77345 1.79984 2.01917 2.03023 2.04166 2.07821 2.11002 2.13908 2.29183 2.30310 2.33378 2.38760 2.47623 2.57282 2.58870 2.61124 2.63621 2.68963 2.72005 2.73194 2.74871 2.77510 2.79368 2.85305 3.01547 3.05424 3.09592 3.10177 3.10883 3.12411 3.13688 3.14374 3.15761 3.16348 3.16840 3.18977 3.26551 3.28358 3.30873 3.32416 3.32880 3.35089 3.39134 3.67465 3.72165 3.73439 3.74854 3.78723 3.89640 3.91788 3.92680 3.93925 3.94873 3.96181 4.96167 5.01483 5.02293 5.04916 5.05574 5.10341 5.11353 5.32525 5.38152 5.39303 5.39674 5.46946 5.59041 5.67767 5.69646 5.72560 5.73238 5.78425 49.89403 49.89828 49.90506 49.93033 49.94752 50.01663 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 -1.137517 0.380470 0.299044 0.446554 0.397725 0.442967 -0.777073 0.431516 -0.769750 0.381230 0.303635 0.300845 -0.811161 0.384973 -0.800665 0.312702 -0.785496 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.838473 -0.041922 -0.008049 -0.028463 -0.041409 -0.041684 -1.00000 -7.28147357e-01 -2.21874230e+00 -8.92364207e-02 7.13429689e+01 -1.42866572e+00 7.09996771e+01 1.73231168e-01 8.26577712e-01 7.17530686e+01 -21.8242 -10.2899 -1.9730 -0.0006 0.0006 0.0008 14.9850 42.4229 51.6586 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 -16.7774 41.5233 51.6026 62.8382 95.5533 182.0445 186.6861 200.6515 215.1878 227.2633 257.3439 262.6770 274.7219 280.9225 286.1725 376.4569 403.9596 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0.481468e+00 -0.317433 -0.730916 16 0.439940e+00 -0.356607 -0.821117 17 0.319400e+00 -0.495665 -1.141312 18 0.306360e+00 -0.513768 -1.182993 19 0.284968e+00 -0.545203 -1.255377 20 0.274546e+00 -0.561385 -1.292638 21 0.264915e+00 -0.576894 -1.328347 22 0.251718e+00 -0.599085 -1.379445 0.324891e+05 4.511738 10.388661 1 0.550725e+01 0.740935 1.706065 2 0.453651e+01 0.656722 1.512157 3 0.382298e+01 0.582402 1.341030 4 0.270697e+01 0.432484 0.995830 5 0.171060e+01 0.233149 0.536845 6 0.168409e+01 0.226366 0.521228 7 0.161222e+01 0.207423 0.477609 8 0.154801e+01 0.189775 0.436973 9 0.150144e+01 0.176507 0.406422 10 0.140617e+01 0.148037 0.340867 11 0.139180e+01 0.143578 0.330600 12 0.136168e+01 0.134074 0.308717 13 0.134731e+01 0.129468 0.298112 14 0.133571e+01 0.125711 0.289461 15 0.119413e+01 0.077050 0.177415 16 0.116599e+01 0.066696 0.153573 17 0.109331e+01 0.038743 0.089209 18 0.108639e+01 0.035987 0.082863 19 0.107551e+01 0.031613 0.072791 20 0.107042e+01 0.029553 0.068048 21 0.106584e+01 0.027694 0.063767 22 0.105979e+01 0.025219 0.058068 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.511530e+06 5.708871 13.145161 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8508 -5.6395 -0.2268 5.9397 -57.4724 -55.9438 -47.4758 -1.6866 1.5676 5.5519 -3.8417 -2.3132 6.1549 -1.6866 1.5676 5.5519 -16.0486 -50.8315 15.8095 -14.1959 -28.5910 -32.9212 5.4313 2.6239 5.1119 -0.4314 -606.9066 -517.7910 -372.0198 -2.7539 6.7659 -17.9040 8.7718 27.3970 12.8757 -218.4990 -161.0682 -142.1829 38.5038 -5.9707 0.9914 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4022397 1.395E-9 1.306E-5 0.1311881 0.1445308 -458.2577088 -458.2567646 -458.3098792 -1.942889,5.933409,-3.99052,2.4522696,-1.5867498,0.1115019 C01 [X(H11O6)] -0.2170991 1.1267827 -2.0357327 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-0.0117693 0.4135399 0.3666077 -0.0164519 -0.0291924 -0.0840515 0.2557006 0.0152627 -0.0073945 0.0449596 0.4065429 -1.1431508 0.0176707 0.1281918 0.0181047 -0.9658211 -0.0295043 0.1340329 -0.0353794 -1.0315966 0.8130331 -0.1884009 0.061724 -0.1672044 0.5140287 0.0079928 -0.0031279 0.0360095 0.3594633 -0.8191492 -0.074343 0.2184997 -0.0517704 -1.3449214 -0.2057705 0.2758273 -0.2554294 -1.114905 0.334578 0.0689775 -0.0518044 0.042141 0.3783784 -0.0077167 -0.0946632 0.0429695 0.3264461 -1.3756408 0.2061621 -0.1035667 0.2537607 -0.7149373 0.0984751 -0.1515635 0.0781815 -1.2241512 71.8997195|0.568137|71.8921798|-1.2986413|0.2058403|70.3038154 -0.000034477 -0.000000936 0.000009507 -0.000016661 -0.000016194 0.000002126 0.000012115 -0.000001840 0.000001576 -0.000008079 0.000004462 0.000004811 0.000008368 0.000016003 -0.000004074 0.000025170 0.000003201 0.000007627 0.000024894 -0.000032322 0.000000327 0.000020228 0.000003052 -0.000013984 -0.000008976 -0.000006752 -0.000012062 0.000005480 -0.000008522 0.000000480 0.000007978 -0.000007715 -0.000004365 0.000000421 0.000021830 0.000003772 -0.000001746 0.000010531 0.000000711 0.000002491 0.000003868 0.000001101 -0.000015115 0.000002484 -0.000016023 -0.000024600 -0.000015184 0.000003549 0.000002509 0.000024034 0.000014921 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:.0185,.2601,-1.6269;-1.0626,.9573,1.194;.0503,.4464,-2.5714;-.2085,1.5125,-.6712;1.521,-.9591,1.072;1.3851,-.2659,-1.0427;-1.8726,-1.2752,-.7377;-1.134,-.7146,-1.1535;-1.4056,.1495,1.6329;-1.6677,-.4157,.8745;-1.5074,-2.1645,-.6626;2.8215,.1015,-.5074;1.1132,-1.1247,1.9485;.2381,-.6905,1.8922;-.3359,2.2097,.055;-1.0401,2.7869,-.2625;2.2127,-.6421,-.5863; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.0185,.2601,-1.6269;-1.0626,.9573,1.194;.0503,.4464,-2.5715;-.2085,1.5125,-.6712;1.521,-.9591,1.072;1.3851,-.2659,-1.0427;-1.8726,-1.2752,-.7377;-1.134,-.7146,-1.1535;-1.4056,.1495,1.6329;-1.6677,-.4157,.8745;-1.5074,-2.1645,-.6626;2.8215,.1015,-.5074;1.1132,-1.1247,1.9485;.2381,-.6905,1.8922;-.3359,2.2097,.055;-1.0401,2.7869,-.2625;2.2127,-.6421,-.5863; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 30 288.0170179967 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) -0.0142430662 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.100377 0.000000 0.963261 3.959551 0.000000 1.591695 2.125230 2.194226 0.000000 3.320846 3.219128 4.172901 3.484092 0.000000 1.576596 3.534169 2.150896 2.416721 2.229514 0.000000 2.593111 3.061267 3.166078 3.247297 3.858966 3.424109 0.000000 1.581891 2.882872 2.181950 2.459496 3.472979 2.561141 1.016251 0.000000 3.559016 0.981219 4.459173 2.932499 3.179384 3.888334 2.804923 2.929931 0.000000 3.091509 1.534077 3.945840 2.869966 3.240760 3.608064 1.838447 2.118292 0.981509 0.000000 3.022808 3.659303 3.589877 3.899746 3.692340 3.480828 0.964337 1.575699 3.261045 2.333829 0.000000 3.022449 4.325934 3.472591 3.346469 2.304493 1.576296 4.897263 4.090148 4.738286 4.725545 4.888650 0.000000 3.987451 3.104574 4.901870 3.945244 0.980877 3.123906 4.019094 3.852315 2.840285 3.064243 3.842711 3.233248 0.000000 3.651889 2.212421 4.610027 3.409404 1.546242 3.179567 3.422482 3.340607 1.863990 2.177949 3.427337 3.613827 0.978497 0.000000 2.599108 1.842243 3.186961 1.014713 3.810985 3.208650 3.890278 3.263263 2.806828 3.055852 4.584904 3.837959 4.099227 3.480820 0.000000 3.060571 2.338664 3.463859 1.575644 4.730003 3.976206 4.173681 3.614322 3.268351 3.455969 4.989534 4.709932 4.982611 4.285949 0.964328 0.000000 2.590588 4.056486 3.130740 3.242182 1.824494 1.017160 4.136823 3.395142 4.317759 4.152461 4.020307 0.964296 2.804858 3.169300 3.878033 4.737462 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:-.1676,-1.6605,.4065;-1.1993,.8656,-1.0655;-.2705,-2.5935,.6227;-.7184,-1.2039,-1.0153;1.852,.9373,-.042;1.3362,-1.211,.2571;-1.3788,.0879,1.8899;-.8982,-.643,1.3726;-1.2245,1.6286,-.449;-1.3443,1.1983,.425;-.7382,.408,2.5357;2.6096,-1.1466,-.6696;1.5888,1.8763,-.1468;.6182,1.8419,-.2663;-1.0112,-.773,-1.8861;-1.8875,-1.1314,-2.0692;2.2735,-.8246,.1748; 1.5817276 1.4345908 1.2686278 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= 3.19D-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 -458.402239654473 -458.402239654 1 4.568487153121e+02 -1.671642726989e+03 4.683823578349e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT40.400S Tue Jul 18 13:29:31 2023 -19.10563 -19.10468 -19.10404 -19.10331 -19.09776 -19.05662 -1.00392 -0.99208 -0.98848 -0.98615 -0.97665 -0.91041 -0.51852 -0.51586 -0.51180 -0.50892 -0.50576 -0.41574 -0.40436 -0.39300 -0.38958 -0.38278 -0.36072 -0.31061 -0.30760 -0.30674 -0.30468 -0.30246 -0.26790 -0.26720 0.01757 0.06256 0.06408 0.07169 0.10248 0.11159 0.12140 0.12505 0.13114 0.15157 0.15769 0.16891 0.17061 0.17775 0.18445 0.19180 0.20503 0.21423 0.22832 0.23303 0.24694 0.25555 0.26375 0.26676 0.26888 0.27823 0.29062 0.29423 0.32085 0.33278 0.37495 0.39922 0.40963 0.46113 0.48253 0.51884 0.52540 0.52870 0.54510 0.56525 0.59577 0.61630 0.61956 0.63119 0.65635 0.65892 0.91422 0.95574 0.95798 0.97541 1.00752 1.02166 1.02942 1.03452 1.04875 1.05233 1.06859 1.08240 1.09238 1.09853 1.10579 1.13418 1.14851 1.15116 1.25707 1.26356 1.27317 1.27626 1.29728 1.30453 1.33461 1.36000 1.38222 1.38848 1.40524 1.43993 1.46563 1.48849 1.49815 1.51411 1.53406 1.56203 1.60044 1.60912 1.62434 1.66358 1.69219 1.72606 1.73040 1.76607 1.77345 1.79984 2.01917 2.03023 2.04166 2.07821 2.11002 2.13908 2.29183 2.30310 2.33378 2.38760 2.47623 2.57282 2.58870 2.61124 2.63621 2.68963 2.72005 2.73194 2.74871 2.77510 2.79368 2.85305 3.01547 3.05424 3.09592 3.10177 3.10883 3.12411 3.13688 3.14374 3.15761 3.16348 3.16840 3.18977 3.26551 3.28358 3.30873 3.32416 3.32880 3.35089 3.39134 3.67465 3.72165 3.73439 3.74853 3.78723 3.89640 3.91788 3.92680 3.93925 3.94873 3.96181 4.96167 5.01483 5.02293 5.04916 5.05574 5.10341 5.11353 5.32525 5.38152 5.39303 5.39674 5.46946 5.59041 5.67767 5.69646 5.72560 5.73238 5.78425 49.89403 49.89828 49.90506 49.93033 49.94752 50.01663 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 -1.137517 0.380470 0.299044 0.446554 0.397725 0.442967 -0.777074 0.431516 -0.769750 0.381230 0.303636 0.300845 -0.811161 0.384973 -0.800665 0.312702 -0.785496 -1.00000 -1.8508 -5.6395 -0.2268 5.9397 -57.4724 -55.9438 -47.4758 -1.6866 1.5676 5.5519 -3.8417 -2.3132 6.1549 -1.6866 1.5676 5.5519 -16.0486 -50.8315 15.8095 -14.1959 -28.5910 -32.9212 5.4313 2.6239 5.1119 -0.4314 -606.9066 -517.7910 -372.0198 -2.7539 6.7659 -17.9040 8.7718 27.3969 12.8757 -218.4990 -161.0682 -142.1829 38.5038 -5.9707 0.9914 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-175 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF24 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022397 RMSD=2.223e-09 Dipole=-0.2170988,1.1267827,-2.0357329 Quadrupole=-1.9428903,5.9334099,-3.9905195,2.4522694,-1.5867491,0.1115012 PG=C01 [X(H11O6)] 0 0.0185311521 0.2600950252 -1.6269050302 0 -1.0626363441 0.9573081647 1.1939655301 0 0.0503008336 0.446366896 -2.5714495577 0 -0.2085140985 1.5125168162 -0.6711946781 0 1.5210307254 -0.9590879491 1.0720037983 0 1.385138207 -0.265918431 -1.0426546049 0 -1.872603008 -1.2751934532 -0.7376779091 0 -1.1339565134 -0.7146027683 -1.1534970495 0 -1.4055500189 0.1495129886 1.6329049942 0 -1.6677433242 -0.4157170587 0.8745316115 0 -1.507422488 -2.1645450342 -0.6625621937 0 2.8215223883 0.1015213597 -0.5074002817 0 1.1131513328 -1.1247465219 1.9485371004 0 0.2380913863 -0.690513831 1.8922469494 0 -0.3358889491 2.209691902 0.0550043913 0 -1.0400991826 2.7869216812 -0.2625213061 0 2.2126835512 -0.6420915936 -0.5862810634 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.0185,.2601,-1.6269;-1.0626,.9573,1.194;.0503,.4464,-2.5715;-.2085,1.5125,-.6712;1.521,-.9591,1.072;1.3851,-.2659,-1.0427;-1.8726,-1.2752,-.7377;-1.134,-.7146,-1.1535;-1.4056,.1495,1.6329;-1.6677,-.4157,.8745;-1.5074,-2.1645,-.6626;2.8215,.1015,-.5074;1.1132,-1.1247,1.9485;.2381,-.6905,1.8922;-.3359,2.2097,.055;-1.0401,2.7869,-.2625;2.2127,-.6421,-.5863; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 30 288.0170179967 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) -0.0142430662 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.100377 0.000000 0.963261 3.959551 0.000000 1.591695 2.125230 2.194226 0.000000 3.320846 3.219128 4.172901 3.484092 0.000000 1.576596 3.534169 2.150896 2.416721 2.229514 0.000000 2.593111 3.061267 3.166078 3.247297 3.858966 3.424109 0.000000 1.581891 2.882872 2.181950 2.459496 3.472979 2.561141 1.016251 0.000000 3.559016 0.981219 4.459173 2.932499 3.179384 3.888334 2.804923 2.929931 0.000000 3.091509 1.534077 3.945840 2.869966 3.240760 3.608064 1.838447 2.118292 0.981509 0.000000 3.022808 3.659303 3.589877 3.899746 3.692340 3.480828 0.964337 1.575699 3.261045 2.333829 0.000000 3.022449 4.325934 3.472591 3.346469 2.304493 1.576296 4.897263 4.090148 4.738286 4.725545 4.888650 0.000000 3.987451 3.104574 4.901870 3.945244 0.980877 3.123906 4.019094 3.852315 2.840285 3.064243 3.842711 3.233248 0.000000 3.651889 2.212421 4.610027 3.409404 1.546242 3.179567 3.422482 3.340607 1.863990 2.177949 3.427337 3.613827 0.978497 0.000000 2.599108 1.842243 3.186961 1.014713 3.810985 3.208650 3.890278 3.263263 2.806828 3.055852 4.584904 3.837959 4.099227 3.480820 0.000000 3.060571 2.338664 3.463859 1.575644 4.730003 3.976206 4.173681 3.614322 3.268351 3.455969 4.989534 4.709932 4.982611 4.285949 0.964328 0.000000 2.590588 4.056486 3.130740 3.242182 1.824494 1.017160 4.136823 3.395142 4.317759 4.152461 4.020307 0.964296 2.804858 3.169300 3.878033 4.737462 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:-.1676,-1.6605,.4065;-1.1993,.8656,-1.0655;-.2705,-2.5935,.6227;-.7184,-1.2039,-1.0153;1.852,.9373,-.042;1.3362,-1.211,.2571;-1.3788,.0879,1.8899;-.8982,-.643,1.3726;-1.2245,1.6286,-.449;-1.3443,1.1983,.425;-.7382,.408,2.5357;2.6096,-1.1466,-.6696;1.5888,1.8763,-.1468;.6182,1.8419,-.2663;-1.0112,-.773,-1.8861;-1.8875,-1.1314,-2.0692;2.2735,-.8246,.1748; 1.5817276 1.4345908 1.2686278 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= 3.19D-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 -458.402239654473 -458.402239654 1 4.568487153121e+02 -1.671642726989e+03 4.683823578349e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT285.600S Tue Jul 18 13:30:12 2023 -19.10563 -19.10468 -19.10404 -19.10331 -19.09776 -19.05662 -1.00392 -0.99208 -0.98848 -0.98615 -0.97665 -0.91041 -0.51852 -0.51586 -0.51180 -0.50892 -0.50576 -0.41574 -0.40436 -0.39300 -0.38958 -0.38278 -0.36072 -0.31061 -0.30760 -0.30674 -0.30468 -0.30246 -0.26790 -0.26720 0.01757 0.06256 0.06408 0.07169 0.10248 0.11159 0.12140 0.12505 0.13114 0.15157 0.15769 0.16891 0.17061 0.17775 0.18445 0.19180 0.20503 0.21423 0.22832 0.23303 0.24694 0.25555 0.26375 0.26676 0.26888 0.27823 0.29062 0.29423 0.32085 0.33278 0.37495 0.39922 0.40963 0.46113 0.48253 0.51884 0.52540 0.52870 0.54510 0.56525 0.59577 0.61630 0.61956 0.63119 0.65635 0.65892 0.91422 0.95574 0.95798 0.97541 1.00752 1.02166 1.02942 1.03452 1.04875 1.05233 1.06859 1.08240 1.09238 1.09853 1.10579 1.13418 1.14851 1.15116 1.25707 1.26356 1.27317 1.27626 1.29728 1.30453 1.33461 1.36000 1.38222 1.38848 1.40524 1.43993 1.46563 1.48849 1.49815 1.51411 1.53406 1.56203 1.60044 1.60912 1.62434 1.66358 1.69219 1.72606 1.73040 1.76607 1.77345 1.79984 2.01917 2.03023 2.04166 2.07821 2.11002 2.13908 2.29183 2.30310 2.33378 2.38760 2.47623 2.57282 2.58870 2.61124 2.63621 2.68963 2.72005 2.73194 2.74871 2.77510 2.79368 2.85305 3.01547 3.05424 3.09592 3.10177 3.10883 3.12411 3.13688 3.14374 3.15761 3.16348 3.16840 3.18977 3.26551 3.28358 3.30873 3.32416 3.32880 3.35089 3.39134 3.67465 3.72165 3.73439 3.74853 3.78723 3.89640 3.91788 3.92680 3.93925 3.94873 3.96181 4.96167 5.01483 5.02293 5.04916 5.05574 5.10341 5.11353 5.32525 5.38152 5.39303 5.39674 5.46946 5.59041 5.67767 5.69646 5.72560 5.73238 5.78425 49.89403 49.89828 49.90506 49.93033 49.94752 50.01663 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 -1.137517 0.380470 0.299044 0.446554 0.397725 0.442967 -0.777074 0.431516 -0.769750 0.381230 0.303636 0.300845 -0.811161 0.384973 -0.800665 0.312702 -0.785496 -1.00000 -1.8508 -5.6395 -0.2268 5.9397 -57.4724 -55.9438 -47.4758 -1.6866 1.5676 5.5519 -3.8417 -2.3132 6.1549 -1.6866 1.5676 5.5519 -16.0486 -50.8315 15.8095 -14.1959 -28.5910 -32.9212 5.4313 2.6239 5.1119 -0.4314 -606.9066 -517.7910 -372.0198 -2.7539 6.7659 -17.9040 8.7718 27.3969 12.8757 -218.4990 -161.0682 -142.1829 38.5038 -5.9707 0.9914 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-175 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF24 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022397 RMSD=2.223e-09 Dipole=-0.2170988,1.1267827,-2.0357329 Quadrupole=-1.9428903,5.9334099,-3.9905195,2.4522694,-1.5867491,0.1115012 PG=C01 [X(H11O6)] 0 0.0185311521 0.2600950252 -1.6269050302 0 -1.0626363441 0.9573081647 1.1939655301 0 0.0503008336 0.446366896 -2.5714495577 0 -0.2085140985 1.5125168162 -0.6711946781 0 1.5210307254 -0.9590879491 1.0720037983 0 1.385138207 -0.265918431 -1.0426546049 0 -1.872603008 -1.2751934532 -0.7376779091 0 -1.1339565134 -0.7146027683 -1.1534970495 0 -1.4055500189 0.1495129886 1.6329049942 0 -1.6677433242 -0.4157170587 0.8745316115 0 -1.507422488 -2.1645450342 -0.6625621937 0 2.8215223883 0.1015213597 -0.5074002817 0 1.1131513328 -1.1247465219 1.9485371004 0 0.2380913863 -0.690513831 1.8922469494 0 -0.3358889491 2.209691902 0.0550043913 0 -1.0400991826 2.7869216812 -0.2625213061 0 2.2126835512 -0.6420915936 -0.5862810634 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.0185,.2601,-1.6269;-1.0626,.9573,1.194;.0503,.4464,-2.5715;-.2085,1.5125,-.6712;1.521,-.9591,1.072;1.3851,-.2659,-1.0427;-1.8726,-1.2752,-.7377;-1.134,-.7146,-1.1535;-1.4056,.1495,1.6329;-1.6677,-.4157,.8745;-1.5074,-2.1645,-.6626;2.8215,.1015,-.5074;1.1132,-1.1247,1.9485;.2381,-.6905,1.8922;-.3359,2.2097,.055;-1.0401,2.7869,-.2625;2.2127,-.6421,-.5863; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 30 288.0170179967 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) -0.0142430662 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.100377 0.000000 0.963261 3.959551 0.000000 1.591695 2.125230 2.194226 0.000000 3.320846 3.219128 4.172901 3.484092 0.000000 1.576596 3.534169 2.150896 2.416721 2.229514 0.000000 2.593111 3.061267 3.166078 3.247297 3.858966 3.424109 0.000000 1.581891 2.882872 2.181950 2.459496 3.472979 2.561141 1.016251 0.000000 3.559016 0.981219 4.459173 2.932499 3.179384 3.888334 2.804923 2.929931 0.000000 3.091509 1.534077 3.945840 2.869966 3.240760 3.608064 1.838447 2.118292 0.981509 0.000000 3.022808 3.659303 3.589877 3.899746 3.692340 3.480828 0.964337 1.575699 3.261045 2.333829 0.000000 3.022449 4.325934 3.472591 3.346469 2.304493 1.576296 4.897263 4.090148 4.738286 4.725545 4.888650 0.000000 3.987451 3.104574 4.901870 3.945244 0.980877 3.123906 4.019094 3.852315 2.840285 3.064243 3.842711 3.233248 0.000000 3.651889 2.212421 4.610027 3.409404 1.546242 3.179567 3.422482 3.340607 1.863990 2.177949 3.427337 3.613827 0.978497 0.000000 2.599108 1.842243 3.186961 1.014713 3.810985 3.208650 3.890278 3.263263 2.806828 3.055852 4.584904 3.837959 4.099227 3.480820 0.000000 3.060571 2.338664 3.463859 1.575644 4.730003 3.976206 4.173681 3.614322 3.268351 3.455969 4.989534 4.709932 4.982611 4.285949 0.964328 0.000000 2.590588 4.056486 3.130740 3.242182 1.824494 1.017160 4.136823 3.395142 4.317759 4.152461 4.020307 0.964296 2.804858 3.169300 3.878033 4.737462 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:-.1676,-1.6605,.4065;-1.1993,.8656,-1.0655;-.2705,-2.5935,.6227;-.7184,-1.2039,-1.0153;1.852,.9373,-.042;1.3362,-1.211,.2571;-1.3788,.0879,1.8899;-.8982,-.643,1.3726;-1.2245,1.6286,-.449;-1.3443,1.1983,.425;-.7382,.408,2.5357;2.6096,-1.1466,-.6696;1.5888,1.8763,-.1468;.6182,1.8419,-.2663;-1.0112,-.773,-1.8861;-1.8875,-1.1314,-2.0692;2.2735,-.8246,.1748; 1.5817276 1.4345908 1.2686278 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= 2.09D-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 -458.406376128226 -458.417926569863 -0.011550441637 -458.417985563795 -0.000058993932 -458.417998354365 -0.000012790570 -458.418005373622 -0.000007019257 -458.418005421930 -0.000000048308 -458.418005426868 -0.000000004938 -458.418005427308 -0.000000000440 -458.418005427 8 4.568035612772e+02 -1.671788777272e+03 4.685577963800e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT407.700S Tue Jul 18 13:31:03 2023 -19.10539 -19.10443 -19.10383 -19.10311 -19.09774 -19.05641 -1.00269 -0.99095 -0.98730 -0.98498 -0.97544 -0.90963 -0.51727 -0.51459 -0.51063 -0.50773 -0.50455 -0.41538 -0.40448 -0.39323 -0.38982 -0.38310 -0.36068 -0.31084 -0.30782 -0.30691 -0.30484 -0.30282 -0.26775 -0.26700 0.01636 0.06110 0.06220 0.06967 0.10094 0.10958 0.12068 0.12419 0.12984 0.15054 0.15613 0.16759 0.16864 0.17577 0.18222 0.18934 0.20280 0.21090 0.22463 0.23042 0.24318 0.25136 0.25867 0.26127 0.26459 0.27466 0.28832 0.28964 0.31725 0.33012 0.36302 0.37683 0.39177 0.44985 0.45676 0.50015 0.50325 0.50792 0.52090 0.53329 0.54367 0.55718 0.56405 0.58808 0.59517 0.59918 0.61773 0.62183 0.62990 0.65834 0.66596 0.69200 0.71567 0.72390 0.73619 0.76182 0.77924 0.78968 0.79910 0.81431 0.82622 0.86464 0.87575 0.88075 0.88978 0.89588 0.91768 0.93712 0.94335 0.95190 0.95582 0.96811 0.97756 0.98573 1.00468 1.01244 1.02680 1.03117 1.03749 1.05401 1.06323 1.07857 1.08338 1.08978 1.09806 1.10364 1.12489 1.13419 1.17041 1.17816 1.19326 1.20552 1.21553 1.22518 1.25851 1.28865 1.29577 1.31028 1.33150 1.35494 1.37237 1.38120 1.39817 1.40401 1.45393 1.47834 1.48727 1.52220 1.53412 1.55822 1.55939 1.59169 1.60338 1.61464 1.62431 1.62892 1.66497 1.68513 1.72158 1.73177 1.75320 1.86648 1.89355 1.91511 1.99953 2.04352 2.19075 2.22670 2.23692 2.26396 2.28703 2.34800 2.44470 2.70738 2.72402 2.76308 2.76701 2.76920 2.77905 2.81706 2.84665 2.88955 2.91901 2.93742 3.10359 3.11233 3.14553 3.15229 3.16900 3.20500 3.21621 3.24050 3.25640 3.29305 3.30138 3.31505 3.34137 3.37154 3.37737 3.39727 3.42480 3.44290 3.44966 3.47222 3.48713 3.50019 3.51261 3.54375 3.55307 3.57638 3.58976 3.62208 3.68677 3.69890 3.79363 3.88624 3.91359 3.95619 3.97022 4.02971 4.03151 4.06600 4.10548 4.11657 4.12672 4.14631 4.17008 4.19635 4.21765 4.24934 4.25633 4.31200 4.32181 4.35230 4.38262 4.41328 4.65971 4.67005 4.67393 4.75301 4.77090 4.78889 4.88789 4.90452 4.93547 4.94348 4.95688 5.01408 5.02502 5.02881 5.03841 5.04645 5.07138 5.13416 5.15686 5.15947 5.19918 5.22064 5.23589 5.24356 5.26195 5.27378 5.28254 5.30794 5.31769 5.32396 5.33549 5.34752 5.36033 5.37224 5.38216 5.40829 5.42699 5.45448 5.47118 5.48563 5.50236 5.53640 5.56824 5.59138 5.59294 5.61111 5.61400 5.61812 5.62995 5.65014 5.66091 5.70345 5.71964 5.72355 5.76866 5.84014 5.91535 5.91821 5.93483 5.96048 6.85995 6.87516 6.89025 6.97226 6.99346 6.99838 7.02996 7.05868 7.07879 7.10263 7.16966 14.34401 14.35948 14.36530 14.37066 14.38104 14.39023 14.39268 14.40096 14.40626 14.40859 14.42827 14.44946 14.46599 14.47443 14.47737 14.49776 14.50556 14.55153 14.56518 14.65993 14.67765 14.68643 14.68783 14.70813 14.93914 15.03868 15.04250 15.04387 15.09151 15.09354 50.03051 50.03579 50.04475 50.04803 50.07358 50.13301 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 -1.179596 0.411695 0.264382 0.557225 0.440712 0.557184 -0.864946 0.555705 -0.820140 0.416114 0.280874 0.283794 -0.884399 0.429503 -0.872391 0.287171 -0.862886 -1.00000 -1.7569 -5.2302 -0.2473 5.5230 -56.5755 -55.3055 -47.0578 -1.6045 1.5149 5.3583 -3.5959 -2.3259 5.9218 -1.6045 1.5149 5.3583 -14.9532 -47.2012 14.6892 -13.6180 -26.9493 -31.4385 5.1754 2.9325 4.8973 -0.3730 -598.6355 -511.3101 -368.9375 -1.6855 6.2136 -16.1430 7.2846 26.7128 13.2683 -214.8757 -158.7738 -141.9354 37.4964 -5.8363 0.4779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-175 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF24water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4180054 RMSD=9.863e-09 Dipole=-0.2124291,1.062887,-1.8832617 Quadrupole=-1.812382,5.7206877,-3.9083057,2.3269837,-1.5004,0.1181684 PG=C01 [X(H11O6)] 0 0.0185311521 0.2600950252 -1.6269050302 0 -1.0626363441 0.9573081647 1.1939655301 0 0.0503008336 0.446366896 -2.5714495577 0 -0.2085140985 1.5125168162 -0.6711946781 0 1.5210307254 -0.9590879491 1.0720037983 0 1.385138207 -0.265918431 -1.0426546049 0 -1.872603008 -1.2751934532 -0.7376779091 0 -1.1339565134 -0.7146027683 -1.1534970495 0 -1.4055500189 0.1495129886 1.6329049942 0 -1.6677433242 -0.4157170587 0.8745316115 0 -1.507422488 -2.1645450342 -0.6625621937 0 2.8215223883 0.1015213597 -0.5074002817 0 1.1131513328 -1.1247465219 1.9485371004 0 0.2380913863 -0.690513831 1.8922469494 0 -0.3358889491 2.209691902 0.0550043913 0 -1.0400991826 2.7869216812 -0.2625213061 0 2.2126835512 -0.6420915936 -0.5862810634