Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization acidity/ CONF41 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:.7581,.0711,-1.3682;1.451,.4845,1.4743;.8432,.0173,-2.3225;-.3718,.9374,-.8698;.2508,-1.1873,-.558;1.9392,.5699,-.5764;-2.8711,-.6083,-.2495;-2.2829,.1828,-.307;.7498,.1268,2.0513;.3865,-.5973,1.5152;-2.9149,-.9303,-1.1553;3.2292,.1376,.2061;-.1311,-1.8652,.0825;-1.0716,-1.6399,.0962;-1.1202,1.455,-.3951;-.8273,1.4569,.5234;2.6455,.8928,.0895; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187283/Gau-21015.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187283/" 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/ CONF41 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 1 1 1 1 2 2 4 5 6 7 7 8 9 10 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.9596 1.5084 1.5803 1.5069 0.976 1.8738 1.0263 1.0078 1.023 0.9875 0.9623 1.7257 0.9715 1.982 0.9616 0.9672 0.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 8 2 5 5 10 4 4 8 2 2 6 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 11 10 10 14 14 8 16 16 6 12 12 115.2891 119.5818 118.1359 92.7227 102.9122 104.2282 103.9107 102.453 85.9957 102.7628 95.4348 98.2273 102.7213 99.0676 88.4047 97.2509 104.4812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 9 1 1 1 7 9 9 1 1 1 7 9 2 4 5 6 8 10 2 4 5 6 8 10 17 15 13 17 15 13 17 15 13 17 15 13 4 2 2 9 5 4 4 2 2 9 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.7588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6081 172.2216 171.053 174.2625 170.2489 190.0517 184.611 172.7732 181.1465 180.8787 170.7619 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 11 11 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 15 15 13 13 17 17 10 14 10 14 10 14 8 16 8 16 8 16 2 12 2 12 2 12 4 16 5 14 6 12 174.5803 -91.4616 -65.2668 28.6912 37.8123 131.7704 90.8685 -168.9255 -33.3662 66.8398 -137.8921 -37.6861 -177.2981 -81.6712 53.9416 149.5684 -41.1003 54.5266 -51.8299 -155.7599 -26.3378 -128.2712 31.5665 -72.4409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 291.4795688327 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= 2.85D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 36 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00115 0.00251 0.00352 0.00412 0.00622 0.00901 0.01279 0.01552 0.01716 0.01884 0.02155 0.02424 0.02983 0.03256 0.03951 0.04155 0.04471 0.04683 0.05463 0.05678 0.06545 0.06848 0.07979 0.08522 0.09375 0.09730 0.09958 0.11010 0.11827 0.12689 0.13481 0.16651 0.40509 0.43427 0.46505 0.50253 0.51527 0.51940 0.53616 0.54602 0.55089 0.55410 0.58353 1.10272 -1.10426019e-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 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81988 2.98215 3.13175 2.98699 1.84967 3.52217 1.92501 1.89213 1.91945 1.86669 1.82302 3.32777 1.84932 3.56208 1.82210 1.84284 1.82360 1.97775 2.17494 2.07508 1.56444 1.64161 1.88574 1.83392 1.80280 1.55197 1.80993 1.70619 1.76824 1.82975 1.85212 1.56754 1.87210 1.84160 3.02877 3.08771 2.98355 2.98836 3.02278 3.01270 3.25547 3.19773 3.05080 3.21668 3.17936 3.05316 2.93486 -1.66354 -1.29409 0.39069 0.33603 2.02081 1.91743 -2.45835 -0.31035 1.59705 -2.19464 -0.28723 -2.98529 -1.12865 1.22114 3.07778 -0.34952 1.50712 -1.58034 2.81261 -0.20520 -2.00750 0.23507 -1.60210 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00011 0.00042 0.00017 0.00000 -0.00003 0.00002 -0.00008 -0.00008 -0.00002 -0.00000 0.00026 -0.00003 0.00075 -0.00001 -0.00000 0.00001 -0.00016 -0.00010 -0.00001 0.00009 -0.00047 0.00046 -0.00004 0.00005 -0.00006 -0.00004 -0.00055 -0.00021 -0.00010 -0.00023 0.00011 -0.00036 -0.00001 0.00003 0.00019 -0.00033 -0.00028 -0.00015 -0.00001 0.00000 -0.00013 0.00016 0.00015 -0.00014 0.00019 0.00044 -0.00018 0.00032 -0.00030 -0.00014 -0.00076 0.00045 0.00015 0.00055 0.00025 0.00007 -0.00023 -0.00043 -0.00083 0.00015 -0.00025 0.00019 -0.00021 -0.00096 -0.00071 0.00007 0.00009 -0.00019 -0.00021 0.00001 0.00026 -0.00034 -0.00007 0.00001 0.00034 -0.00007 0.00005 0.00003 -0.00000 0.00001 0.00009 -0.00002 0.00035 0.00001 -0.00005 -0.00000 0.00002 -0.00004 0.00010 0.00002 -0.00011 -0.00003 -0.00001 0.00001 0.00029 0.00007 0.00005 0.00023 0.00007 -0.00020 0.00012 -0.00013 -0.00000 0.00027 -0.00004 0.00006 0.00007 0.00040 -0.00036 0.00031 0.00029 0.00024 0.00011 -0.00011 -0.00005 -0.00047 -0.00037 -0.00038 -0.00028 -0.00046 -0.00036 0.00004 -0.00012 0.00012 -0.00005 0.00015 -0.00002 0.00035 0.00027 0.00038 0.00030 0.00040 0.00032 0.00018 0.00002 0.00056 0.00047 -0.00036 -0.00040 -0.00000 0.00036 0.00008 0.00010 0.00001 0.00031 -0.00005 -0.00004 -0.00005 -0.00003 0.00001 0.00036 -0.00005 0.00110 -0.00000 -0.00005 0.00001 -0.00014 -0.00014 0.00008 0.00011 -0.00057 0.00043 -0.00005 0.00006 0.00023 0.00003 -0.00050 0.00001 -0.00003 -0.00043 0.00023 -0.00049 -0.00001 0.00031 0.00015 -0.00026 -0.00020 0.00026 -0.00037 0.00031 0.00016 0.00040 0.00026 -0.00025 0.00013 -0.00003 -0.00055 -0.00006 -0.00058 -0.00060 -0.00112 0.00049 0.00003 0.00067 0.00020 0.00022 -0.00024 -0.00007 -0.00055 0.00053 0.00005 0.00059 0.00011 -0.00079 -0.00070 0.00063 0.00055 -0.00055 -0.00061 1.81988 2.98251 3.13183 2.98709 1.84968 3.52248 1.92496 1.89209 1.91940 1.86666 1.82303 3.32812 1.84926 3.56318 1.82209 1.84278 1.82360 1.97761 2.17480 2.07516 1.56455 1.64104 1.88618 1.83387 1.80286 1.55220 1.80996 1.70568 1.76826 1.82972 1.85169 1.56777 1.87161 1.84159 3.02908 3.08786 2.98328 2.98816 3.02304 3.01233 3.25578 3.19788 3.05120 3.21694 3.17910 3.05329 2.93482 -1.66409 -1.29415 0.39012 0.33542 2.01969 1.91792 -2.45832 -0.30969 1.59725 -2.19442 -0.28748 -2.98536 -1.12920 1.22168 3.07783 -0.34892 1.50723 -1.58112 2.81191 -0.20457 -2.00695 0.23452 -1.60270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.001698 0.000603 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.521265e-08 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 2 2 4 5 6 7 7 8 9 10 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.963 1.5781 1.6573 1.5806 0.9788 1.8639 1.0187 1.0013 1.0157 0.9878 0.9647 1.761 0.9786 1.885 0.9642 0.9752 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 8 2 5 5 10 4 4 8 2 2 6 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 11 10 10 14 14 8 16 16 6 12 12 113.3167 124.6151 118.8935 89.6357 94.0575 108.0451 105.0756 103.2929 88.9211 103.7011 97.7572 101.3129 104.8368 106.1189 89.8131 107.2633 105.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 9 1 1 1 7 9 9 1 1 1 7 2 4 5 6 8 10 2 4 5 6 8 17 15 13 17 15 13 17 15 13 17 15 4 2 2 9 5 4 4 2 2 9 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.5357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9125 170.9447 171.2204 173.1927 172.615 186.5248 183.2162 174.7981 184.302 182.1637 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 11 11 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 15 15 13 13 17 10 14 10 14 10 14 8 16 8 16 8 16 2 12 2 12 2 12 4 16 5 14 6 168.1549 -95.314 -74.1461 22.385 19.2529 115.7841 109.8606 -140.8531 -17.782 91.5043 -125.7435 -16.4572 -171.0443 -64.6669 69.9664 176.3438 -20.0258 86.3517 -90.5467 161.1505 -11.7572 -115.0214 13.4686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0153642012 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:.7581,.0711,-1.3682;1.451,.4845,1.4743;.8432,.0173,-2.3225;-.3718,.9373,-.8698;.2508,-1.1873,-.558;1.9392,.5699,-.5764;-2.8711,-.6083,-.2496;-2.2829,.1828,-.307;.7498,.1268,2.0513;.3865,-.5973,1.5152;-2.9149,-.9303,-1.1553;3.2292,.1376,.2061;-.1311,-1.8652,.0825;-1.0716,-1.6399,.0962;-1.1202,1.455,-.3951;-.8273,1.4569,.5234;2.6455,.8928,.0895; 0.000000 2.954780 0.000000 0.959571 3.873378 0.000000 1.508436 3.003736 2.105425 0.000000 1.580311 2.892364 2.217064 2.235896 0.000000 1.506902 2.109762 2.134309 2.358390 2.436954 0.000000 3.857942 4.779789 4.299299 3.003360 3.190114 4.963269 0.000000 3.222723 4.148018 3.723106 2.130324 2.891377 4.248369 0.987495 0.000000 3.419991 0.976027 4.376169 3.232351 2.963890 2.918254 4.352634 3.842175 0.000000 2.983133 1.518346 3.913357 2.935756 2.159829 2.854566 3.704889 3.324857 0.971497 0.000000 3.812977 5.289378 4.047616 3.168112 3.231821 5.113515 0.962277 1.535583 4.982979 4.259290 0.000000 2.930758 2.211500 3.478697 3.842470 3.348127 1.569489 6.162598 5.536119 3.090709 3.214845 6.383085 0.000000 2.577694 3.156191 3.205777 2.969697 1.007795 3.263458 3.032703 2.996005 2.936075 1.981961 3.186751 3.913873 0.000000 2.901699 3.574366 3.501826 2.839952 1.543276 3.794837 2.102837 2.225352 3.203366 2.286192 2.338271 4.654965 0.967159 0.000000 2.527793 3.323718 3.104233 1.026315 2.981266 3.190009 2.709981 1.725706 3.353464 3.182938 3.080342 4.584103 3.497098 3.134026 0.000000 2.830537 2.653370 3.600246 1.555128 3.053522 3.106467 3.006629 2.105181 2.567318 2.583983 3.588182 4.277456 3.422809 3.135739 0.964029 0.000000 2.522403 1.873823 3.135690 3.166472 3.237407 1.023044 5.727244 4.995057 2.833605 3.058868 5.982600 0.961600 3.913641 4.497995 3.838128 3.544988 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:.5263,-1.1246,.9349;1.7134,.905,-.8546;.4527,-1.8539,1.5541;-.3006,-1.2584,-.3196;-.1131,.2743,1.2976;1.8931,-.7801,.4021;-2.9523,.1417,-.151;-2.2223,-.374,-.5709;1.0467,1.5742,-1.1003;.4585,1.5776,-.3271;-3.2011,-.3889,.6123;3.1619,.1179,.6195;-.5317,1.1898,1.3454;-1.3879,1.056,.9161;-.8386,-1.1976,-1.1914;-.417,-.462,-1.6502;2.7449,-.4351,-.0475; 2.3527107 1.1824603 1.1183096 -19.11166 -19.10359 -19.09975 -19.09836 -19.09567 -19.05843 -1.00629 -0.99834 -0.98480 -0.98258 -0.98101 -0.91548 -0.51918 -0.51422 -0.50975 -0.50663 -0.50309 -0.42843 -0.40170 -0.39517 -0.39419 -0.38251 -0.35581 -0.31322 -0.30842 -0.30488 -0.30279 -0.30138 -0.27084 -0.26804 0.01801 0.05363 0.07380 0.07890 0.09252 0.11587 0.12306 0.12390 0.13719 0.15048 0.15388 0.16414 0.18082 0.18519 0.18902 0.20010 0.20243 0.20998 0.22283 0.23390 0.23617 0.25043 0.25245 0.26315 0.26689 0.27211 0.29170 0.33125 0.33960 0.37712 0.40372 0.41560 0.42616 0.46581 0.48215 0.51436 0.53084 0.54404 0.54532 0.55621 0.58261 0.61786 0.62513 0.62709 0.63646 0.68363 0.93517 0.94958 0.96106 0.97962 0.99540 1.00609 1.01891 1.02274 1.03957 1.05074 1.05392 1.07379 1.08040 1.09504 1.11044 1.12522 1.13373 1.15196 1.25119 1.26363 1.28227 1.29338 1.31057 1.31907 1.33071 1.34277 1.38332 1.39897 1.41701 1.44186 1.44858 1.48531 1.50281 1.52201 1.54220 1.56983 1.58517 1.62094 1.65219 1.66443 1.71819 1.72954 1.74992 1.75861 1.79761 1.84843 2.02923 2.03545 2.05500 2.08595 2.09239 2.14203 2.20414 2.28964 2.34451 2.41703 2.47014 2.52249 2.59487 2.62213 2.68069 2.69378 2.71390 2.73769 2.75656 2.78014 2.80004 2.86813 3.01558 3.07753 3.10460 3.11493 3.12788 3.13580 3.13975 3.14526 3.15837 3.16176 3.17370 3.21136 3.28466 3.30914 3.32064 3.33698 3.38756 3.40236 3.40577 3.66391 3.72112 3.73472 3.78505 3.82169 3.90867 3.92960 3.94621 3.94994 3.96466 3.97520 4.98727 5.01223 5.03358 5.05166 5.07311 5.08704 5.10679 5.33423 5.36073 5.39926 5.42144 5.49116 5.59132 5.68088 5.72550 5.74696 5.77335 5.79094 49.89067 49.89824 49.91793 49.92780 49.94731 50.04161 1-A. -0.7853 -2.3337 3.5819 4.3466 -58.7090 -56.8509 -51.2963 4.9421 0.7118 -5.0831 -3.0903 -1.2322 4.3225 4.9421 0.7118 -5.0831 8.4348 -17.1212 0.5455 -7.0350 2.0176 38.6257 0.9450 -13.9018 15.5431 11.5890 -974.4938 -369.6016 -295.6847 98.2705 -17.8300 -17.8833 -18.7114 8.9524 -22.7951 -218.4401 -179.2837 -129.4412 -2.8904 8.1891 -7.1389 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:.9088,-.0398,-1.4386;1.4083,.2422,1.5462;1.0855,-.0319,-2.3852;-.2926,.8938,-1.0196;.2017,-1.2976,-.6234;1.9383,.6585,-.4635;-2.7759,-.5859,.0258;-2.2292,.1903,-.2469;.7985,-.2926,2.0941;.4022,-.913,1.4494;-3.3172,-.7947,-.745;3.3294,.6569,.2783;-.2429,-1.9379,.0049;-1.1686,-1.6321,.0296;-1.0799,1.4492,-.689;-.7768,1.8385,.1403;2.4728,1.0996,.2791; 0.000000 3.039413 0.000000 0.963038 3.954172 0.000000 1.578084 3.146631 2.149620 0.000000 1.657251 2.921295 2.342470 2.281133 0.000000 1.580646 2.119740 2.212896 2.311230 2.620649 0.000000 4.002463 4.528270 4.585951 3.073995 3.129627 4.900264 0.000000 3.364523 4.055773 3.950876 2.200577 2.874922 4.199374 0.987810 0.000000 3.543461 0.978802 4.496105 3.506251 2.958228 2.957265 4.140154 3.857558 0.000000 3.059356 1.535001 3.993471 3.137448 2.117684 2.913578 3.497720 3.319471 0.978617 0.000000 4.348514 5.353022 4.759848 3.474861 3.556732 5.460014 0.964702 1.549880 5.025106 4.320043 0.000000 3.048390 2.338868 3.550194 3.854852 3.796785 1.576512 6.235689 5.602853 3.256412 3.522076 6.879800 0.000000 2.648216 3.139284 3.333266 3.011802 1.001273 3.423304 2.871360 2.922033 2.855961 1.884970 3.364562 4.423754 0.000000 3.001076 3.528981 3.670579 2.872036 1.554377 3.891451 1.917876 2.126668 3.150606 2.236142 2.432602 5.053093 0.975188 0.000000 2.594966 3.555882 3.124090 1.018672 3.031796 3.128268 2.743886 1.760980 3.782638 3.514184 3.169162 4.583217 3.557354 3.165248 0.000000 2.976873 3.049432 3.653037 1.572377 3.372768 3.021380 3.144405 2.230667 3.292474 3.267147 3.764465 4.275033 3.816350 3.494405 0.965005 0.000000 2.587464 1.863851 3.209905 3.062156 3.423293 1.015729 5.518584 4.817960 2.834761 3.115760 6.177502 0.964212 4.083765 4.559021 3.698878 3.335437 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:.6729,-1.0193,1.1723;1.5971,1.072,-.8302;.726,-1.7218,1.829;-.1933,-1.4071,-.0885;-.2194,.3663,1.3461;1.9586,-.6703,.3217;-2.8174,.1658,-.3874;-2.1319,-.5083,-.6142;.9462,1.7894,-.9707;.3292,1.6838,-.2185;-3.4859,-.3154,.1149;3.3863,-.0098,.218;-.7283,1.2255,1.2731;-1.5369,.9747,.7891;-.7681,-1.582,-.9111;-.2754,-1.193,-1.6441;2.6754,-.3633,-.3291; 2.1327415 1.2351869 1.0851644 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= 3.54D-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 -3.08976257e-01 -9.18162696e-01 1.40924182e+00 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 0.001182255 -0.001137714 -0.004132684 0.001878037 0.001683580 -0.001622773 0.000629641 -0.000211129 -0.003649848 -0.000599641 0.000505845 0.000872281 -0.000187292 0.000369885 0.000016333 -0.000156246 0.000314412 0.000263653 -0.000322261 -0.001429150 0.001937393 0.000803804 0.001156585 0.000044504 -0.000708101 0.001189089 0.003415548 -0.001954462 -0.003112922 -0.002149152 -0.001266101 -0.001593759 -0.002307641 0.002997247 -0.001396500 0.000480857 0.001615680 -0.002034669 0.002317199 -0.004120931 0.000115378 0.000342699 -0.001572230 0.001970565 -0.000578486 0.000661174 0.001107721 0.002836962 0.001119428 0.002502784 0.001913157 0.004132684 0.001778471 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400334537161 -458.400334936276 -0.000000399115 -458.400334931862 0.000000004414 -458.400334943156 -0.000000011295 -458.400334943289 -0.000000000132 -458.400334943321 -0.000000000032 -458.400334943 6 4.568437787038e+02 -1.670872190671e+03 4.679772283329e+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) PT7067.700S Tue Jul 18 13:22:46 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 -1.138884 0.371079 0.306447 0.448643 0.419839 0.453714 -0.753310 0.435939 -0.743262 0.347505 0.306066 0.301318 -0.788995 0.336040 -0.793519 0.293626 -0.802248 -1.00000 -19.11591 -19.10528 -19.10340 -19.09994 -19.09747 -19.05413 -1.00789 -0.99624 -0.98812 -0.98456 -0.97811 -0.90706 -0.52494 -0.51748 -0.51172 -0.50662 -0.50444 -0.42346 -0.40122 -0.39267 -0.38965 -0.38188 -0.35856 -0.31529 -0.31085 -0.30757 -0.30305 -0.30186 -0.26597 -0.26490 0.01781 0.05408 0.07303 0.07564 0.09056 0.11856 0.11957 0.12147 0.13705 0.14991 0.15490 0.16265 0.17601 0.18280 0.18732 0.19971 0.20294 0.20755 0.21943 0.23090 0.24105 0.25656 0.25879 0.26624 0.27796 0.28334 0.29481 0.31058 0.32069 0.32274 0.37359 0.37390 0.40555 0.45031 0.46812 0.50956 0.52825 0.53944 0.54224 0.56596 0.58274 0.60286 0.61149 0.63287 0.64509 0.66804 0.92326 0.94465 0.97259 0.97910 0.99436 1.00412 1.01622 1.03012 1.04799 1.06268 1.06609 1.08172 1.08704 1.10369 1.11325 1.12997 1.14624 1.16282 1.23446 1.25080 1.27587 1.28022 1.28581 1.31566 1.34644 1.34969 1.36735 1.38680 1.40799 1.44536 1.45583 1.47145 1.50792 1.53165 1.55700 1.57649 1.60597 1.61248 1.62558 1.64654 1.69933 1.72472 1.73466 1.74450 1.78832 1.79854 1.99325 2.03348 2.04569 2.08068 2.08711 2.19460 2.26060 2.30763 2.35239 2.38861 2.46590 2.54932 2.59639 2.61681 2.63410 2.67769 2.70837 2.73108 2.75086 2.78288 2.79120 2.83989 2.97303 3.05580 3.09076 3.09863 3.11571 3.11701 3.12828 3.13877 3.14771 3.15643 3.17129 3.20457 3.26775 3.28633 3.30967 3.32798 3.34878 3.36548 3.38333 3.66846 3.70088 3.73414 3.76020 3.79434 3.90067 3.91692 3.93132 3.93892 3.95091 3.96139 4.96981 5.01331 5.02545 5.03502 5.06819 5.09609 5.11914 5.33017 5.35966 5.39823 5.42398 5.44274 5.60425 5.66407 5.68137 5.71871 5.74516 5.77549 49.87602 49.88619 49.91881 49.92160 49.93824 50.02717 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 -1.163271 0.385737 0.301750 0.442094 0.403337 0.435232 -0.757591 0.419492 -0.773021 0.359177 0.316371 0.307897 -0.795244 0.375985 -0.765012 0.297931 -0.790864 -1.00000 -3.55513943e-01 -1.49493687e+00 7.34260216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9036 -3.7998 1.8663 4.3287 -45.0754 -61.2785 -50.9779 3.3694 2.2545 -1.7179 7.3685 -8.8346 1.4661 3.3694 2.2545 -1.7179 -5.4211 -16.9595 -6.4883 -3.7383 -5.5659 33.0331 2.4922 -19.5578 14.8775 6.3453 -652.7609 -478.9119 -269.4323 81.6621 -3.0852 -31.0473 -13.2942 12.0865 -8.9103 -224.6667 -198.2349 -130.4731 -4.2697 13.3830 -1.5878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4003349 7.355E-9 1.48E-5 6.2663115,-4.5556798,-1.7106317,-0.8389111,0.7446684,3.8930069 C01[X(H11O6)] -0.2529639 0.370706 -1.6428484 0.000001484 -0.000037710 0.000019458 0.000007262 0.000001664 0.000003445 -0.000015095 0.000007516 -0.000014748 -0.000016710 0.000031117 -0.000009562 0.000011513 0.000009365 -0.000030007 0.000000217 -0.000001358 -0.000010993 -0.000014910 0.000009828 0.000005959 0.000006819 -0.000015070 0.000021700 -0.000004478 -0.000019740 -0.000004534 0.000007998 0.000007251 0.000032420 -0.000011413 0.000000220 0.000000424 0.000006353 -0.000013284 0.000000107 -0.000021874 -0.000004687 -0.000017025 0.000023103 0.000000415 0.000014492 0.000028559 0.000003515 -0.000005484 -0.000010494 0.000001522 0.000008755 0.000001666 0.000019436 -0.000014406 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:.9088,-.0398,-1.4386;1.4083,.2422,1.5462;1.0855,-.0319,-2.3852;-.2926,.8938,-1.0196;.2017,-1.2976,-.6234;1.9383,.6585,-.4635;-2.776,-.5859,.0258;-2.2292,.1903,-.2469;.7985,-.2926,2.0941;.4022,-.913,1.4494;-3.3172,-.7947,-.745;3.3294,.6569,.2783;-.2429,-1.9379,.0049;-1.1686,-1.6321,.0296;-1.0799,1.4492,-.689;-.7768,1.8385,.1403;2.4728,1.0996,.2791; Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization acidity/ CONF41 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:.9088,-.0398,-1.4386;1.4083,.2422,1.5462;1.0855,-.0319,-2.3852;-.2926,.8938,-1.0196;.2017,-1.2976,-.6234;1.9383,.6585,-.4635;-2.7759,-.5859,.0258;-2.2292,.1903,-.2469;.7985,-.2926,2.0941;.4022,-.913,1.4494;-3.3172,-.7947,-.745;3.3294,.6569,.2783;-.2429,-1.9379,.0049;-1.1686,-1.6321,.0296;-1.0799,1.4492,-.689;-.7768,1.8385,.1403;2.4728,1.0996,.2791; Optimization acidity/ CONF41 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/CONF41/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 2 2 4 5 6 7 7 8 9 10 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.963 1.5781 1.6573 1.5806 0.9788 1.8639 1.0187 1.0013 1.0157 0.9878 0.9647 1.761 0.9786 1.885 0.9642 0.9752 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 8 2 5 5 10 4 4 8 2 2 6 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 11 10 10 14 14 8 16 16 6 12 12 113.3167 124.6151 118.8935 89.6357 94.0575 108.0451 105.0756 103.2929 88.9211 103.7011 97.7572 101.3129 104.8368 106.1189 89.8131 107.2633 105.5159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 9 1 1 1 7 9 9 1 1 1 7 9 2 4 5 6 8 10 2 4 5 6 8 10 17 15 13 17 15 13 17 15 13 17 15 13 4 2 2 9 5 4 4 2 2 9 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9125 170.9447 171.2204 173.1927 172.615 186.5248 183.2162 174.7981 184.302 182.1637 174.9333 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 11 11 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 15 15 13 13 17 17 10 14 10 14 10 14 8 16 8 16 8 16 2 12 2 12 2 12 4 16 5 14 6 12 168.1549 -95.314 -74.1461 22.385 19.2529 115.7841 109.8606 -140.8531 -17.782 91.5043 -125.7435 -16.4572 -171.0443 -64.6669 69.9664 176.3438 -20.0258 86.3517 -90.5467 161.1505 -11.7572 -115.0214 13.4686 -91.7935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00067 0.00145 0.00190 0.00223 0.00337 0.00420 0.00566 0.00725 0.00751 0.00782 0.00877 0.01166 0.01269 0.01451 0.01554 0.01602 0.01681 0.01849 0.02366 0.02473 0.02568 0.02681 0.02711 0.03228 0.03622 0.05278 0.05601 0.07411 0.08192 0.09046 0.10721 0.13248 0.34972 0.36282 0.39824 0.44190 0.45390 0.45718 0.46723 0.52591 0.52849 0.52863 0.52872 0.66332 Angle between quadratic step and forces= 71.23 degrees. 1 2 3 0.00225061 0.00000316 0.00000000 0.00000170 0.00000057 0.00000057 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 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81988 2.98215 3.13175 2.98699 1.84967 3.52217 1.92501 1.89213 1.91945 1.86669 1.82302 3.32777 1.84932 3.56208 1.82210 1.84284 1.82360 1.97775 2.17494 2.07508 1.56444 1.64161 1.88574 1.83392 1.80280 1.55197 1.80993 1.70619 1.76824 1.82975 1.85212 1.56754 1.87210 1.84160 3.02877 3.08771 2.98355 2.98836 3.02278 3.01270 3.25547 3.19773 3.05080 3.21668 3.17936 3.05316 2.93486 -1.66354 -1.29409 0.39069 0.33603 2.02081 1.91743 -2.45835 -0.31035 1.59705 -2.19464 -0.28723 -2.98529 -1.12865 1.22114 3.07778 -0.34952 1.50712 -1.58034 2.81261 -0.20520 -2.00750 0.23507 -1.60210 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 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 0.00000 0.00002 0.00117 -0.00146 0.00057 -0.00002 0.00143 -0.00023 0.00019 -0.00011 -0.00008 0.00002 0.00115 -0.00010 0.00197 0.00002 -0.00011 -0.00001 -0.00124 0.00022 0.00081 0.00070 -0.00241 0.00066 -0.00001 0.00004 0.00075 0.00015 -0.00183 0.00007 0.00018 -0.00066 0.00031 -0.00245 -0.00003 0.00066 0.00013 -0.00011 0.00003 0.00072 -0.00092 0.00088 0.00042 0.00052 0.00027 -0.00044 0.00028 0.00104 -0.00070 0.00017 -0.00158 -0.00213 -0.00387 0.00207 0.00140 0.00188 0.00121 0.00116 0.00049 -0.00116 -0.00366 0.00187 -0.00063 0.00178 -0.00071 -0.00218 -0.00235 0.00228 0.00198 -0.00164 -0.00164 0.00002 0.00117 -0.00146 0.00057 -0.00002 0.00143 -0.00023 0.00019 -0.00011 -0.00008 0.00002 0.00115 -0.00010 0.00197 0.00002 -0.00011 -0.00001 -0.00124 0.00022 0.00081 0.00070 -0.00241 0.00066 -0.00001 0.00004 0.00075 0.00015 -0.00182 0.00007 0.00018 -0.00066 0.00031 -0.00245 -0.00003 0.00066 0.00013 -0.00011 0.00003 0.00072 -0.00092 0.00088 0.00042 0.00052 0.00027 -0.00044 0.00027 0.00104 -0.00070 0.00017 -0.00158 -0.00213 -0.00387 0.00207 0.00140 0.00188 0.00121 0.00116 0.00049 -0.00116 -0.00366 0.00187 -0.00063 0.00179 -0.00071 -0.00218 -0.00235 0.00228 0.00198 -0.00164 -0.00164 1.81990 2.98332 3.13029 2.98756 1.84965 3.52360 1.92478 1.89233 1.91934 1.86661 1.82304 3.32892 1.84921 3.56405 1.82212 1.84273 1.82359 1.97650 2.17517 2.07589 1.56514 1.63921 1.88640 1.83390 1.80284 1.55271 1.81008 1.70436 1.76831 1.82993 1.85147 1.56785 1.86965 1.84156 3.02943 3.08783 2.98343 2.98839 3.02350 3.01178 3.25635 3.19814 3.05132 3.21695 3.17892 3.05344 2.93590 -1.66424 -1.29393 0.38912 0.33390 2.01694 1.91950 -2.45695 -0.30847 1.59826 -2.19348 -0.28674 -2.98645 -1.13231 1.22301 3.07715 -0.34773 1.50641 -1.58252 2.81026 -0.20292 -2.00553 0.23343 -1.60374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.006159 0.002252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.903549e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 287.6589889816 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) -0.0145487816 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.039413 0.000000 0.963038 3.954172 0.000000 1.578084 3.146631 2.149620 0.000000 1.657251 2.921295 2.342470 2.281133 0.000000 1.580646 2.119740 2.212896 2.311230 2.620649 0.000000 4.002463 4.528270 4.585951 3.073995 3.129627 4.900264 0.000000 3.364523 4.055773 3.950876 2.200577 2.874922 4.199374 0.987810 0.000000 3.543461 0.978802 4.496105 3.506251 2.958228 2.957265 4.140154 3.857558 0.000000 3.059356 1.535001 3.993471 3.137448 2.117684 2.913578 3.497720 3.319471 0.978617 0.000000 4.348514 5.353022 4.759848 3.474861 3.556732 5.460014 0.964702 1.549880 5.025106 4.320043 0.000000 3.048390 2.338868 3.550194 3.854852 3.796785 1.576512 6.235689 5.602853 3.256412 3.522076 6.879800 0.000000 2.648216 3.139284 3.333266 3.011802 1.001273 3.423304 2.871360 2.922033 2.855961 1.884970 3.364562 4.423754 0.000000 3.001076 3.528981 3.670579 2.872036 1.554377 3.891451 1.917876 2.126668 3.150606 2.236142 2.432602 5.053093 0.975188 0.000000 2.594966 3.555882 3.124090 1.018672 3.031796 3.128268 2.743886 1.760980 3.782638 3.514184 3.169162 4.583217 3.557354 3.165248 0.000000 2.976873 3.049432 3.653037 1.572377 3.372768 3.021380 3.144405 2.230667 3.292474 3.267147 3.764465 4.275033 3.816350 3.494405 0.965005 0.000000 2.587464 1.863851 3.209905 3.062156 3.423293 1.015729 5.518584 4.817960 2.834761 3.115760 6.177502 0.964212 4.083765 4.559021 3.698878 3.335437 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:.6729,-1.0193,1.1723;1.5971,1.072,-.8302;.726,-1.7218,1.829;-.1933,-1.4071,-.0885;-.2194,.3663,1.3461;1.9586,-.6703,.3217;-2.8174,.1658,-.3874;-2.1319,-.5083,-.6142;.9462,1.7894,-.9707;.3292,1.6838,-.2185;-3.4859,-.3154,.1149;3.3863,-.0098,.218;-.7283,1.2255,1.2731;-1.5369,.9747,.7891;-.7681,-1.582,-.9111;-.2754,-1.193,-1.6441;2.6754,-.3633,-.3291; 2.1327415 1.2351869 1.0851644 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= 3.54D-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 -458.400334943329 -458.400334943 1 4.568437817160e+02 -1.670872194373e+03 4.679772290223e+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. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343729. 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= 3.11D+01 1.40D+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= 1.26D+00 1.67D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.41D-02 1.39D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.24D-05 6.17D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.62D-08 3.97D-05. 30 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.24D-10 1.05D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.90D-14 5.13D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.25D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 290 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.105 -2.088 68.407 -0.639 -0.370 69.809 69.342 -1.664 62.350 -1.021 -1.338 64.005 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1289.800S Tue Jul 18 13:25:29 2023 -19.11591 -19.10528 -19.10340 -19.09994 -19.09747 -19.05413 -1.00789 -0.99624 -0.98812 -0.98456 -0.97811 -0.90706 -0.52494 -0.51748 -0.51172 -0.50662 -0.50444 -0.42346 -0.40122 -0.39267 -0.38965 -0.38188 -0.35856 -0.31529 -0.31085 -0.30757 -0.30305 -0.30186 -0.26597 -0.26490 0.01781 0.05408 0.07303 0.07564 0.09056 0.11856 0.11957 0.12147 0.13705 0.14991 0.15490 0.16265 0.17601 0.18280 0.18732 0.19971 0.20294 0.20755 0.21943 0.23090 0.24105 0.25656 0.25879 0.26624 0.27796 0.28334 0.29481 0.31058 0.32069 0.32274 0.37359 0.37390 0.40555 0.45031 0.46812 0.50956 0.52825 0.53944 0.54224 0.56596 0.58274 0.60286 0.61149 0.63287 0.64509 0.66804 0.92326 0.94465 0.97259 0.97910 0.99436 1.00412 1.01622 1.03012 1.04799 1.06268 1.06609 1.08172 1.08704 1.10369 1.11325 1.12997 1.14624 1.16282 1.23446 1.25080 1.27587 1.28022 1.28581 1.31566 1.34644 1.34969 1.36735 1.38680 1.40798 1.44536 1.45583 1.47145 1.50792 1.53165 1.55700 1.57649 1.60597 1.61248 1.62558 1.64654 1.69933 1.72472 1.73466 1.74450 1.78832 1.79854 1.99325 2.03348 2.04569 2.08068 2.08711 2.19460 2.26060 2.30763 2.35239 2.38861 2.46590 2.54932 2.59639 2.61681 2.63410 2.67769 2.70837 2.73108 2.75086 2.78288 2.79120 2.83989 2.97303 3.05580 3.09076 3.09863 3.11571 3.11701 3.12828 3.13877 3.14771 3.15643 3.17129 3.20457 3.26775 3.28633 3.30967 3.32798 3.34878 3.36548 3.38333 3.66846 3.70088 3.73414 3.76020 3.79434 3.90067 3.91692 3.93132 3.93892 3.95091 3.96139 4.96981 5.01331 5.02545 5.03502 5.06819 5.09609 5.11914 5.33017 5.35966 5.39823 5.42398 5.44274 5.60425 5.66407 5.68137 5.71871 5.74516 5.77549 49.87602 49.88619 49.91881 49.92160 49.93824 50.02717 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 -1.163271 0.385737 0.301750 0.442094 0.403337 0.435232 -0.757591 0.419492 -0.773022 0.359177 0.316371 0.307897 -0.795245 0.375985 -0.765012 0.297931 -0.790864 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.861520 -0.021728 -0.028108 -0.015923 -0.024987 -0.047735 -1.00000 -3.55513862e-01 -1.49493716e+00 7.34260111e-01 7.61053981e+01 -2.08803688e+00 6.84067987e+01 -6.39259568e-01 -3.69976671e-01 6.98086732e+01 -22.4362 -12.8117 -0.0011 -0.0007 0.0002 7.5464 29.0394 36.4469 48.9009 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 24.3974 35.6096 48.7096 74.0259 101.8698 161.4986 170.6090 195.3723 201.6417 212.2114 237.2830 238.6605 258.6878 265.9164 301.3173 331.6917 384.6589 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0.108009e+01 0.033458 0.077040 21 0.107715e+01 0.032274 0.074314 22 0.106739e+01 0.028322 0.065214 23 0.105535e+01 0.023397 0.053873 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.513316e+06 5.710385 13.148647 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9036 -3.7998 1.8663 4.3287 -45.0754 -61.2785 -50.9779 3.3694 2.2545 -1.7179 7.3685 -8.8346 1.4661 3.3694 2.2545 -1.7179 -5.4211 -16.9595 -6.4883 -3.7383 -5.5659 33.0331 2.4922 -19.5578 14.8775 6.3453 -652.7609 -478.9118 -269.4322 81.6621 -3.0852 -31.0473 -13.2942 12.0865 -8.9103 -224.6667 -198.2348 -130.4731 -4.2697 13.3830 -1.5878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4003349 1.438E-9 1.48E-5 0.1310944 0.1456591 -458.2546758 -458.2537316 -458.310584 6.2663124,-4.5556806,-1.7106318,-0.8389102,0.7446686,3.8930074 C01 [X(H11O6)] -0.2529639 0.3707063 -1.6428485 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0.000007996 0.000007252 0.000032420 -0.000011412 0.000000220 0.000000425 0.000006337 -0.000013275 0.000000107 -0.000021854 -0.000004738 -0.000017001 0.000023056 0.000000435 0.000014494 0.000028554 0.000003517 -0.000005490 -0.000010491 0.000001525 0.000008760 0.000001671 0.000019417 -0.000014412 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:.9088,-.0398,-1.4386;1.4083,.2422,1.5462;1.0855,-.0319,-2.3852;-.2926,.8938,-1.0196;.2017,-1.2976,-.6234;1.9383,.6585,-.4635;-2.776,-.5859,.0258;-2.2292,.1903,-.2469;.7985,-.2926,2.0941;.4022,-.913,1.4494;-3.3172,-.7947,-.745;3.3294,.6569,.2783;-.2429,-1.9379,.0049;-1.1686,-1.6321,.0296;-1.0799,1.4492,-.689;-.7768,1.8385,.1403;2.4728,1.0996,.2791; 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:.9088,-.0398,-1.4386;1.4083,.2422,1.5462;1.0855,-.0319,-2.3852;-.2926,.8938,-1.0196;.2017,-1.2976,-.6234;1.9383,.6585,-.4635;-2.7759,-.5859,.0258;-2.2292,.1903,-.2469;.7985,-.2926,2.0941;.4022,-.913,1.4494;-3.3172,-.7947,-.745;3.3294,.6569,.2783;-.2429,-1.9379,.0049;-1.1686,-1.6321,.0296;-1.0799,1.4492,-.689;-.7768,1.8385,.1403;2.4728,1.0996,.2791; 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/ CONF41 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 30 287.6589889816 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) -0.0145487816 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.039413 0.000000 0.963038 3.954172 0.000000 1.578084 3.146631 2.149620 0.000000 1.657251 2.921295 2.342470 2.281133 0.000000 1.580646 2.119740 2.212896 2.311230 2.620649 0.000000 4.002463 4.528270 4.585951 3.073995 3.129627 4.900264 0.000000 3.364523 4.055773 3.950876 2.200577 2.874922 4.199374 0.987810 0.000000 3.543461 0.978802 4.496105 3.506251 2.958228 2.957265 4.140154 3.857558 0.000000 3.059356 1.535001 3.993471 3.137448 2.117684 2.913578 3.497720 3.319471 0.978617 0.000000 4.348514 5.353022 4.759848 3.474861 3.556732 5.460014 0.964702 1.549880 5.025106 4.320043 0.000000 3.048390 2.338868 3.550194 3.854852 3.796785 1.576512 6.235689 5.602853 3.256412 3.522076 6.879800 0.000000 2.648216 3.139284 3.333266 3.011802 1.001273 3.423304 2.871360 2.922033 2.855961 1.884970 3.364562 4.423754 0.000000 3.001076 3.528981 3.670579 2.872036 1.554377 3.891451 1.917876 2.126668 3.150606 2.236142 2.432602 5.053093 0.975188 0.000000 2.594966 3.555882 3.124090 1.018672 3.031796 3.128268 2.743886 1.760980 3.782638 3.514184 3.169162 4.583217 3.557354 3.165248 0.000000 2.976873 3.049432 3.653037 1.572377 3.372768 3.021380 3.144405 2.230667 3.292474 3.267147 3.764465 4.275033 3.816350 3.494405 0.965005 0.000000 2.587464 1.863851 3.209905 3.062156 3.423293 1.015729 5.518584 4.817960 2.834761 3.115760 6.177502 0.964212 4.083765 4.559021 3.698878 3.335437 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:.6729,-1.0193,1.1723;1.5971,1.072,-.8302;.726,-1.7218,1.829;-.1933,-1.4071,-.0885;-.2194,.3663,1.3461;1.9586,-.6703,.3217;-2.8174,.1658,-.3874;-2.1319,-.5083,-.6142;.9462,1.7894,-.9707;.3292,1.6838,-.2185;-3.4859,-.3154,.1149;3.3863,-.0098,.218;-.7283,1.2255,1.2731;-1.5369,.9747,.7891;-.7681,-1.582,-.9111;-.2754,-1.193,-1.6441;2.6754,-.3633,-.3291; 2.1327415 1.2351869 1.0851644 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= 3.54D-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 -458.400334943330 -458.400334943 1 4.568437772230e+02 -1.670872192959e+03 4.679772321015e+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. PT41.200S Tue Jul 18 13:25:34 2023 -19.11591 -19.10528 -19.10340 -19.09994 -19.09747 -19.05413 -1.00789 -0.99624 -0.98812 -0.98456 -0.97811 -0.90706 -0.52494 -0.51748 -0.51172 -0.50662 -0.50444 -0.42346 -0.40122 -0.39267 -0.38965 -0.38188 -0.35856 -0.31529 -0.31085 -0.30757 -0.30305 -0.30186 -0.26597 -0.26490 0.01781 0.05408 0.07303 0.07564 0.09056 0.11856 0.11957 0.12147 0.13705 0.14991 0.15490 0.16265 0.17601 0.18280 0.18732 0.19971 0.20294 0.20755 0.21943 0.23090 0.24105 0.25656 0.25879 0.26624 0.27796 0.28334 0.29481 0.31058 0.32069 0.32274 0.37359 0.37390 0.40555 0.45031 0.46812 0.50956 0.52825 0.53944 0.54224 0.56596 0.58274 0.60286 0.61149 0.63287 0.64509 0.66804 0.92326 0.94465 0.97259 0.97910 0.99436 1.00412 1.01622 1.03012 1.04799 1.06268 1.06609 1.08172 1.08704 1.10369 1.11325 1.12997 1.14624 1.16282 1.23446 1.25080 1.27587 1.28022 1.28581 1.31566 1.34644 1.34969 1.36735 1.38680 1.40799 1.44536 1.45583 1.47145 1.50792 1.53165 1.55700 1.57649 1.60597 1.61248 1.62558 1.64654 1.69933 1.72472 1.73466 1.74450 1.78832 1.79854 1.99325 2.03348 2.04569 2.08068 2.08711 2.19460 2.26060 2.30763 2.35239 2.38861 2.46590 2.54932 2.59639 2.61681 2.63410 2.67769 2.70837 2.73108 2.75086 2.78288 2.79120 2.83989 2.97303 3.05580 3.09076 3.09863 3.11571 3.11701 3.12828 3.13877 3.14771 3.15643 3.17129 3.20457 3.26775 3.28633 3.30967 3.32798 3.34878 3.36548 3.38333 3.66846 3.70088 3.73414 3.76020 3.79434 3.90067 3.91692 3.93132 3.93892 3.95091 3.96139 4.96981 5.01331 5.02545 5.03502 5.06819 5.09609 5.11914 5.33017 5.35966 5.39823 5.42398 5.44274 5.60425 5.66407 5.68137 5.71871 5.74516 5.77549 49.87602 49.88619 49.91881 49.92160 49.93824 50.02717 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 -1.163271 0.385737 0.301750 0.442094 0.403337 0.435232 -0.757591 0.419492 -0.773021 0.359177 0.316371 0.307897 -0.795244 0.375985 -0.765012 0.297931 -0.790864 -1.00000 -0.9036 -3.7997 1.8663 4.3287 -45.0754 -61.2785 -50.9779 3.3694 2.2545 -1.7179 7.3685 -8.8346 1.4661 3.3694 2.2545 -1.7179 -5.4211 -16.9595 -6.4883 -3.7383 -5.5659 33.0331 2.4922 -19.5578 14.8775 6.3453 -652.7609 -478.9119 -269.4323 81.6621 -3.0852 -31.0473 -13.2942 12.0865 -8.9103 -224.6667 -198.2349 -130.4731 -4.2697 13.3830 -1.5878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF41 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4003349 RMSD=2.036e-09 Dipole=-0.2529639,0.3707058,-1.6428483 Quadrupole=6.2663113,-4.5556795,-1.7106318,-0.8389113,0.7446686,3.8930068 PG=C01 [X(H11O6)] 0 0.9087582403 -0.0397828602 -1.438566871 0 1.4082871646 0.2422263283 1.5462236526 0 1.0855235728 -0.0318699381 -2.3852101818 0 -0.2926051383 0.8938026716 -1.0196488423 0 0.2017303057 -1.2975826062 -0.6233791166 0 1.9383459414 0.6585376679 -0.4635080256 0 -2.7759503196 -0.5858738309 0.0258163491 0 -2.2292184392 0.1903348743 -0.2468614559 0 0.7985251603 -0.2925876523 2.0941448369 0 0.4021578053 -0.913006623 1.4494245001 0 -3.3171772628 -0.7947380415 -0.7449618871 0 3.3294181322 0.65692203 0.2783170864 0 -0.2429231791 -1.9379270684 0.0049445496 0 -1.16859663 -1.6321282912 0.0295912713 0 -1.0799440671 1.4491963194 -0.6889998529 0 -0.7767727902 1.838473579 0.1403287184 0 2.4728358506 1.0996081365 0.2791113057 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:.9088,-.0398,-1.4386;1.4083,.2422,1.5462;1.0855,-.0319,-2.3852;-.2926,.8938,-1.0196;.2017,-1.2976,-.6234;1.9383,.6585,-.4635;-2.7759,-.5859,.0258;-2.2292,.1903,-.2469;.7985,-.2926,2.0941;.4022,-.913,1.4494;-3.3172,-.7947,-.745;3.3294,.6569,.2783;-.2429,-1.9379,.0049;-1.1686,-1.6321,.0296;-1.0799,1.4492,-.689;-.7768,1.8385,.1403;2.4728,1.0996,.2791; 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/ CONF41 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 30 287.6589889816 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) -0.0145487816 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.039413 0.000000 0.963038 3.954172 0.000000 1.578084 3.146631 2.149620 0.000000 1.657251 2.921295 2.342470 2.281133 0.000000 1.580646 2.119740 2.212896 2.311230 2.620649 0.000000 4.002463 4.528270 4.585951 3.073995 3.129627 4.900264 0.000000 3.364523 4.055773 3.950876 2.200577 2.874922 4.199374 0.987810 0.000000 3.543461 0.978802 4.496105 3.506251 2.958228 2.957265 4.140154 3.857558 0.000000 3.059356 1.535001 3.993471 3.137448 2.117684 2.913578 3.497720 3.319471 0.978617 0.000000 4.348514 5.353022 4.759848 3.474861 3.556732 5.460014 0.964702 1.549880 5.025106 4.320043 0.000000 3.048390 2.338868 3.550194 3.854852 3.796785 1.576512 6.235689 5.602853 3.256412 3.522076 6.879800 0.000000 2.648216 3.139284 3.333266 3.011802 1.001273 3.423304 2.871360 2.922033 2.855961 1.884970 3.364562 4.423754 0.000000 3.001076 3.528981 3.670579 2.872036 1.554377 3.891451 1.917876 2.126668 3.150606 2.236142 2.432602 5.053093 0.975188 0.000000 2.594966 3.555882 3.124090 1.018672 3.031796 3.128268 2.743886 1.760980 3.782638 3.514184 3.169162 4.583217 3.557354 3.165248 0.000000 2.976873 3.049432 3.653037 1.572377 3.372768 3.021380 3.144405 2.230667 3.292474 3.267147 3.764465 4.275033 3.816350 3.494405 0.965005 0.000000 2.587464 1.863851 3.209905 3.062156 3.423293 1.015729 5.518584 4.817960 2.834761 3.115760 6.177502 0.964212 4.083765 4.559021 3.698878 3.335437 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:.6729,-1.0193,1.1723;1.5971,1.072,-.8302;.726,-1.7218,1.829;-.1933,-1.4071,-.0885;-.2194,.3663,1.3461;1.9586,-.6703,.3217;-2.8174,.1658,-.3874;-2.1319,-.5083,-.6142;.9462,1.7894,-.9707;.3292,1.6838,-.2185;-3.4859,-.3154,.1149;3.3863,-.0098,.218;-.7283,1.2255,1.2731;-1.5369,.9747,.7891;-.7681,-1.582,-.9111;-.2754,-1.193,-1.6441;2.6754,-.3633,-.3291; 2.1327415 1.2351869 1.0851644 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= 3.54D-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 -458.400334943329 -458.400334943 1 4.568437772230e+02 -1.670872192959e+03 4.679772321015e+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. PT325.800S Tue Jul 18 13:26:21 2023 -19.11591 -19.10528 -19.10340 -19.09994 -19.09747 -19.05413 -1.00789 -0.99624 -0.98812 -0.98456 -0.97811 -0.90706 -0.52494 -0.51748 -0.51172 -0.50662 -0.50444 -0.42346 -0.40122 -0.39267 -0.38965 -0.38188 -0.35856 -0.31529 -0.31085 -0.30757 -0.30305 -0.30186 -0.26597 -0.26490 0.01781 0.05408 0.07303 0.07564 0.09056 0.11856 0.11957 0.12147 0.13705 0.14991 0.15490 0.16265 0.17601 0.18280 0.18732 0.19971 0.20294 0.20755 0.21943 0.23090 0.24105 0.25656 0.25879 0.26624 0.27796 0.28334 0.29481 0.31058 0.32069 0.32274 0.37359 0.37390 0.40555 0.45031 0.46812 0.50956 0.52825 0.53944 0.54224 0.56596 0.58274 0.60286 0.61149 0.63287 0.64509 0.66804 0.92326 0.94465 0.97259 0.97910 0.99436 1.00412 1.01622 1.03012 1.04799 1.06268 1.06609 1.08172 1.08704 1.10369 1.11325 1.12997 1.14624 1.16282 1.23446 1.25080 1.27587 1.28022 1.28581 1.31566 1.34644 1.34969 1.36735 1.38680 1.40799 1.44536 1.45583 1.47145 1.50792 1.53165 1.55700 1.57649 1.60597 1.61248 1.62558 1.64654 1.69933 1.72472 1.73466 1.74450 1.78832 1.79854 1.99325 2.03348 2.04569 2.08068 2.08711 2.19460 2.26060 2.30763 2.35239 2.38861 2.46590 2.54932 2.59639 2.61681 2.63410 2.67769 2.70837 2.73108 2.75086 2.78288 2.79120 2.83989 2.97303 3.05580 3.09076 3.09863 3.11571 3.11701 3.12828 3.13877 3.14771 3.15643 3.17129 3.20457 3.26775 3.28633 3.30967 3.32798 3.34878 3.36548 3.38333 3.66846 3.70088 3.73414 3.76020 3.79434 3.90067 3.91692 3.93132 3.93892 3.95091 3.96139 4.96981 5.01331 5.02545 5.03502 5.06819 5.09609 5.11914 5.33017 5.35966 5.39823 5.42398 5.44274 5.60425 5.66407 5.68137 5.71871 5.74516 5.77549 49.87602 49.88619 49.91881 49.92160 49.93824 50.02717 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 -1.163271 0.385737 0.301750 0.442094 0.403337 0.435232 -0.757591 0.419492 -0.773021 0.359177 0.316371 0.307897 -0.795244 0.375985 -0.765012 0.297931 -0.790864 -1.00000 -0.9036 -3.7997 1.8663 4.3287 -45.0754 -61.2785 -50.9779 3.3694 2.2545 -1.7179 7.3685 -8.8346 1.4661 3.3694 2.2545 -1.7179 -5.4211 -16.9595 -6.4883 -3.7383 -5.5659 33.0331 2.4922 -19.5578 14.8775 6.3453 -652.7609 -478.9119 -269.4323 81.6621 -3.0852 -31.0473 -13.2942 12.0865 -8.9103 -224.6667 -198.2349 -130.4731 -4.2697 13.3830 -1.5878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF41 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4003349 RMSD=2.036e-09 Dipole=-0.2529639,0.3707058,-1.6428483 Quadrupole=6.2663113,-4.5556795,-1.7106318,-0.8389113,0.7446686,3.8930068 PG=C01 [X(H11O6)] 0 0.9087582403 -0.0397828602 -1.438566871 0 1.4082871646 0.2422263283 1.5462236526 0 1.0855235728 -0.0318699381 -2.3852101818 0 -0.2926051383 0.8938026716 -1.0196488423 0 0.2017303057 -1.2975826062 -0.6233791166 0 1.9383459414 0.6585376679 -0.4635080256 0 -2.7759503196 -0.5858738309 0.0258163491 0 -2.2292184392 0.1903348743 -0.2468614559 0 0.7985251603 -0.2925876523 2.0941448369 0 0.4021578053 -0.913006623 1.4494245001 0 -3.3171772628 -0.7947380415 -0.7449618871 0 3.3294181322 0.65692203 0.2783170864 0 -0.2429231791 -1.9379270684 0.0049445496 0 -1.16859663 -1.6321282912 0.0295912713 0 -1.0799440671 1.4491963194 -0.6889998529 0 -0.7767727902 1.838473579 0.1403287184 0 2.4728358506 1.0996081365 0.2791113057 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:.9088,-.0398,-1.4386;1.4083,.2422,1.5462;1.0855,-.0319,-2.3852;-.2926,.8938,-1.0196;.2017,-1.2976,-.6234;1.9383,.6585,-.4635;-2.7759,-.5859,.0258;-2.2292,.1903,-.2469;.7985,-.2926,2.0941;.4022,-.913,1.4494;-3.3172,-.7947,-.745;3.3294,.6569,.2783;-.2429,-1.9379,.0049;-1.1686,-1.6321,.0296;-1.0799,1.4492,-.689;-.7768,1.8385,.1403;2.4728,1.0996,.2791; 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/ CONF41 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 30 287.6589889816 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) -0.0145487816 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.039413 0.000000 0.963038 3.954172 0.000000 1.578084 3.146631 2.149620 0.000000 1.657251 2.921295 2.342470 2.281133 0.000000 1.580646 2.119740 2.212896 2.311230 2.620649 0.000000 4.002463 4.528270 4.585951 3.073995 3.129627 4.900264 0.000000 3.364523 4.055773 3.950876 2.200577 2.874922 4.199374 0.987810 0.000000 3.543461 0.978802 4.496105 3.506251 2.958228 2.957265 4.140154 3.857558 0.000000 3.059356 1.535001 3.993471 3.137448 2.117684 2.913578 3.497720 3.319471 0.978617 0.000000 4.348514 5.353022 4.759848 3.474861 3.556732 5.460014 0.964702 1.549880 5.025106 4.320043 0.000000 3.048390 2.338868 3.550194 3.854852 3.796785 1.576512 6.235689 5.602853 3.256412 3.522076 6.879800 0.000000 2.648216 3.139284 3.333266 3.011802 1.001273 3.423304 2.871360 2.922033 2.855961 1.884970 3.364562 4.423754 0.000000 3.001076 3.528981 3.670579 2.872036 1.554377 3.891451 1.917876 2.126668 3.150606 2.236142 2.432602 5.053093 0.975188 0.000000 2.594966 3.555882 3.124090 1.018672 3.031796 3.128268 2.743886 1.760980 3.782638 3.514184 3.169162 4.583217 3.557354 3.165248 0.000000 2.976873 3.049432 3.653037 1.572377 3.372768 3.021380 3.144405 2.230667 3.292474 3.267147 3.764465 4.275033 3.816350 3.494405 0.965005 0.000000 2.587464 1.863851 3.209905 3.062156 3.423293 1.015729 5.518584 4.817960 2.834761 3.115760 6.177502 0.964212 4.083765 4.559021 3.698878 3.335437 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:.6729,-1.0193,1.1723;1.5971,1.072,-.8302;.726,-1.7218,1.829;-.1933,-1.4071,-.0885;-.2194,.3663,1.3461;1.9586,-.6703,.3217;-2.8174,.1658,-.3874;-2.1319,-.5083,-.6142;.9462,1.7894,-.9707;.3292,1.6838,-.2185;-3.4859,-.3154,.1149;3.3863,-.0098,.218;-.7283,1.2255,1.2731;-1.5369,.9747,.7891;-.7681,-1.582,-.9111;-.2754,-1.193,-1.6441;2.6754,-.3633,-.3291; 2.1327415 1.2351869 1.0851644 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= 2.35D-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 -458.404451015925 -458.416117709227 -0.011666693302 -458.416178127487 -0.000060418260 -458.416190762891 -0.000012635404 -458.416197747592 -0.000006984701 -458.416197800615 -0.000000053024 -458.416197801303 -0.000000000688 -458.416197802052 -0.000000000748 -458.416197802051 0.000000000001 -458.416197802 9 4.567977747857e+02 -1.671019827366e+03 4.681550060870e+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. PT451S Tue Jul 18 13:27:17 2023 -19.11564 -19.10495 -19.10318 -19.09982 -19.09731 -19.05391 -1.00662 -0.99502 -0.98691 -0.98333 -0.97688 -0.90630 -0.52358 -0.51618 -0.51044 -0.50538 -0.50323 -0.42316 -0.40131 -0.39284 -0.38988 -0.38208 -0.35841 -0.31549 -0.31108 -0.30779 -0.30327 -0.30204 -0.26589 -0.26468 0.01692 0.05240 0.07130 0.07369 0.08853 0.11708 0.11828 0.12081 0.13535 0.14891 0.15363 0.16142 0.17445 0.18092 0.18501 0.19698 0.20076 0.20532 0.21500 0.22776 0.23829 0.25320 0.25433 0.26332 0.27445 0.27814 0.29162 0.30539 0.31770 0.31834 0.35802 0.36137 0.38628 0.41928 0.45537 0.48989 0.49970 0.51689 0.52147 0.53153 0.54222 0.55065 0.55871 0.56596 0.58587 0.59339 0.61580 0.62846 0.64814 0.67123 0.69000 0.70587 0.72934 0.73355 0.75139 0.75501 0.76748 0.78717 0.79563 0.81011 0.82713 0.83371 0.85902 0.87111 0.89262 0.90648 0.92299 0.93194 0.93753 0.93948 0.95364 0.97235 0.97498 0.98344 0.99621 1.01711 1.03397 1.04407 1.04629 1.05028 1.05847 1.07073 1.08684 1.09820 1.10473 1.11761 1.13343 1.14475 1.15904 1.16899 1.18552 1.20237 1.23174 1.24074 1.25001 1.27871 1.30332 1.32105 1.33055 1.33556 1.34395 1.37156 1.40182 1.42017 1.44528 1.46419 1.47627 1.50039 1.54014 1.54206 1.55613 1.58881 1.59059 1.59960 1.60607 1.64087 1.65885 1.68968 1.71027 1.73679 1.75375 1.85156 1.88691 1.91879 1.98982 2.03517 2.13305 2.19103 2.21465 2.25253 2.27646 2.38296 2.46492 2.68214 2.72599 2.74210 2.75077 2.77052 2.80075 2.81462 2.84776 2.85734 2.90611 2.95381 3.09748 3.12156 3.14532 3.15220 3.16072 3.20615 3.22435 3.24843 3.25711 3.28512 3.29029 3.32511 3.35170 3.36803 3.39557 3.41656 3.43252 3.43786 3.46578 3.48652 3.49182 3.51037 3.53316 3.54079 3.54432 3.56858 3.59543 3.61558 3.65579 3.71907 3.80786 3.84635 3.92639 3.94605 3.96281 4.01712 4.02961 4.05140 4.10235 4.12075 4.13004 4.15294 4.16492 4.18084 4.22720 4.23929 4.26692 4.31305 4.32609 4.36111 4.37323 4.38789 4.64203 4.66415 4.67751 4.75225 4.78981 4.79591 4.86290 4.89868 4.91008 4.94331 4.95095 5.01246 5.02415 5.03921 5.04132 5.06221 5.08652 5.12633 5.14618 5.16416 5.19787 5.21283 5.22088 5.23590 5.24683 5.25774 5.27661 5.29377 5.31494 5.32141 5.33788 5.35368 5.37304 5.38867 5.39659 5.40879 5.42307 5.43703 5.46495 5.47656 5.50134 5.54911 5.57552 5.58455 5.59428 5.60570 5.61241 5.62310 5.62765 5.65031 5.67012 5.68044 5.71466 5.73053 5.77016 5.83486 5.87417 5.88529 5.95122 5.96327 6.84796 6.88796 6.94558 6.96543 6.98397 6.99658 7.02501 7.06166 7.06989 7.09546 7.17477 14.34583 14.35586 14.35801 14.36679 14.37999 14.38226 14.39540 14.39766 14.40262 14.41244 14.43245 14.44605 14.45863 14.46194 14.47066 14.48260 14.51150 14.55664 14.61654 14.65488 14.67424 14.68539 14.69698 14.71534 14.95097 15.04012 15.04410 15.06935 15.07918 15.09964 50.01151 50.02815 50.03512 50.04975 50.07708 50.14334 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 -1.169260 0.426622 0.261468 0.552667 0.466551 0.540275 -0.801067 0.505289 -0.854501 0.415866 0.289457 0.283566 -0.864090 0.380557 -0.857158 0.286696 -0.862938 -1.00000 -0.9570 -3.5401 1.6508 4.0216 -44.9167 -60.3201 -50.3793 3.1692 2.0272 -1.6388 6.9553 -8.4480 1.4927 3.1692 2.0272 -1.6388 -5.8988 -15.7148 -6.7948 -4.2169 -4.7761 31.3193 2.6896 -18.4521 14.1502 6.2603 -651.4308 -471.6139 -266.7317 78.2112 -4.6215 -29.4544 -13.0902 11.2758 -8.5274 -222.9172 -196.5972 -127.6519 -4.2144 12.5924 -1.6797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF41water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4161978 RMSD=4.275e-09 Dipole=-0.288502,0.3585973,-1.5137936 Quadrupole=5.8797533,-4.2766571,-1.6030962,-0.7493839,0.7203307,3.7713297 PG=C01 [X(H11O6)] 0 0.9087582403 -0.0397828602 -1.438566871 0 1.4082871646 0.2422263283 1.5462236526 0 1.0855235728 -0.0318699381 -2.3852101818 0 -0.2926051383 0.8938026716 -1.0196488423 0 0.2017303057 -1.2975826062 -0.6233791166 0 1.9383459414 0.6585376679 -0.4635080256 0 -2.7759503196 -0.5858738309 0.0258163491 0 -2.2292184392 0.1903348743 -0.2468614559 0 0.7985251603 -0.2925876523 2.0941448369 0 0.4021578053 -0.913006623 1.4494245001 0 -3.3171772628 -0.7947380415 -0.7449618871 0 3.3294181322 0.65692203 0.2783170864 0 -0.2429231791 -1.9379270684 0.0049445496 0 -1.16859663 -1.6321282912 0.0295912713 0 -1.0799440671 1.4491963194 -0.6889998529 0 -0.7767727902 1.838473579 0.1403287184 0 2.4728358506 1.0996081365 0.2791113057