Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization acidity/ CONF1 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:.6619,.2522,-1.4763;.7545,.6502,1.6158;1.0451,.3083,-2.3547;-.5876,1.0854,-1.2193;.3358,-1.162,-1.0165;1.6377,.4748,-.3433;-2.0847,-.7115,.5646;-2.0151,.0948,.0163;-.0307,.6697,2.1955;-.7058,.1777,1.7066;-1.3944,-1.2917,.1837;2.4978,-.3088,.7037;.0763,-2.0513,-.5865;.6247,-2.0929,.203;-1.4349,1.576,-.9341;-1.1631,2.0714,-.1553;2.1992,.5836,.5038; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187256/Gau-5942.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187256/" 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/ CONF1 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 11 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.96 1.5235 1.5224 1.5117 0.9762 1.8243 1.0198 1.0212 1.0222 0.9776 0.9789 1.853 0.9679 1.8257 0.9621 0.9622 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 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 11 14 14 8 16 16 6 12 12 116.7262 114.5875 114.8026 106.3449 108.8097 92.7912 102.7277 104.5367 91.1484 103.79 97.5292 91.0906 103.8525 94.871 94.2425 98.7989 104.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 17 15 13 17 15 13 17 15 13 17 15 13 4 2 2 10 2 2 4 2 2 10 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8979 172.6296 172.6551 167.0291 170.9081 181.1284 184.3373 176.97 178.3871 174.1007 187.5532 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 8 8 11 11 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 15 15 17 17 11 14 11 14 11 14 8 16 8 16 8 16 2 12 2 12 2 12 5 14 4 16 6 12 -142.7538 120.066 -11.4954 -108.6755 98.2578 1.0776 140.0074 -125.6026 10.4978 104.8877 -86.9894 7.4006 170.0645 -90.8844 36.0702 135.1213 -71.3465 27.7046 13.0506 116.6153 -10.9965 -114.7296 26.0311 -78.8823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 295.1481815985 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= 2.82D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 34 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00099 0.00268 0.00392 0.00646 0.00778 0.01005 0.01146 0.01636 0.01802 0.02285 0.02461 0.02504 0.02981 0.03465 0.03690 0.04172 0.05216 0.05347 0.05629 0.06371 0.06698 0.08036 0.08776 0.08903 0.09375 0.09393 0.10075 0.10989 0.11107 0.13273 0.15619 0.20437 0.37626 0.42730 0.43318 0.47020 0.50856 0.51543 0.54158 0.55074 0.55156 0.55359 0.56426 3.64467 -9.54266387e-08 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 1.82021 2.99023 3.01553 2.99012 1.85378 3.44733 1.91981 1.91577 1.91898 1.85474 1.85420 3.46997 1.84786 3.48602 1.82257 1.82325 1.82230 2.03420 2.01668 2.00843 1.79161 1.98600 1.56206 1.79634 1.82095 1.59266 1.82779 1.82213 1.60155 1.83931 1.91224 1.73136 1.85329 1.83574 3.12125 3.05769 3.04627 3.02851 3.02104 2.98441 3.13827 3.24486 3.06263 3.15016 2.96847 3.30674 -2.60838 1.85700 -0.37294 -2.19074 1.61611 -0.20169 2.62561 -1.74403 0.41327 2.32681 -1.22237 0.69117 3.12763 -1.25974 0.70436 2.60018 -1.09308 0.80273 0.35413 2.17649 -0.43061 -2.27329 0.18801 -1.71090 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00003 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00003 0.00003 -0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00008 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00012 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00010 0.00004 0.00017 0.00001 -0.00005 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 0.00066 -0.00005 0.00049 -0.00000 -0.00001 -0.00001 0.00007 0.00019 -0.00032 0.00064 -0.00045 -0.00000 0.00005 0.00005 0.00037 0.00005 0.00033 0.00035 0.00011 -0.00047 -0.00002 -0.00022 0.00004 0.00008 -0.00032 -0.00014 0.00002 -0.00012 -0.00010 -0.00005 0.00035 -0.00049 -0.00024 0.00003 -0.00002 -0.00026 -0.00062 0.00041 0.00005 -0.00001 -0.00037 0.00028 -0.00019 -0.00052 -0.00098 -0.00062 -0.00108 -0.00036 -0.00062 0.00037 0.00011 -0.00027 -0.00053 -0.00032 -0.00017 0.00049 0.00028 0.00029 0.00030 -0.00000 -0.00007 0.00002 -0.00005 -0.00000 -0.00006 0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00011 -0.00002 0.00004 -0.00000 0.00000 0.00000 0.00006 0.00014 -0.00011 -0.00000 -0.00002 -0.00008 0.00001 0.00003 0.00010 -0.00000 0.00040 -0.00004 -0.00003 0.00037 -0.00017 0.00017 0.00002 0.00011 0.00011 -0.00004 0.00012 -0.00009 -0.00009 -0.00007 -0.00008 -0.00003 0.00000 0.00009 0.00003 0.00005 -0.00038 0.00022 -0.00021 0.00019 -0.00024 0.00002 0.00043 -0.00020 0.00020 -0.00013 0.00027 -0.00008 0.00007 -0.00001 0.00014 0.00001 0.00016 -0.00013 -0.00011 0.00011 0.00013 -0.00009 -0.00010 0.00000 -0.00017 0.00006 0.00012 0.00001 -0.00010 0.00002 -0.00003 -0.00001 -0.00004 -0.00005 0.00078 -0.00007 0.00052 -0.00001 -0.00001 -0.00001 0.00014 0.00033 -0.00043 0.00063 -0.00046 -0.00008 0.00006 0.00008 0.00047 0.00004 0.00072 0.00031 0.00008 -0.00009 -0.00020 -0.00005 0.00006 0.00019 -0.00021 -0.00018 0.00014 -0.00021 -0.00019 -0.00012 0.00027 -0.00052 -0.00024 0.00012 0.00002 -0.00021 -0.00100 0.00063 -0.00016 0.00018 -0.00061 0.00030 0.00024 -0.00072 -0.00078 -0.00075 -0.00081 -0.00044 -0.00055 0.00036 0.00025 -0.00025 -0.00037 -0.00045 -0.00029 0.00060 0.00040 0.00021 0.00020 1.82021 2.99006 3.01559 2.99024 1.85379 3.44723 1.91982 1.91574 1.91898 1.85470 1.85415 3.47075 1.84779 3.48655 1.82257 1.82324 1.82229 2.03433 2.01701 2.00800 1.79224 1.98554 1.56198 1.79640 1.82104 1.59313 1.82784 1.82285 1.60186 1.83939 1.91214 1.73116 1.85324 1.83581 3.12145 3.05748 3.04609 3.02866 3.02083 2.98421 3.13815 3.24513 3.06211 3.14992 2.96859 3.30675 -2.60860 1.85600 -0.37231 -2.19090 1.61628 -0.20230 2.62591 -1.74379 0.41255 2.32603 -1.22312 0.69036 3.12719 -1.26029 0.70472 2.60043 -1.09334 0.80237 0.35368 2.17620 -0.43001 -2.27289 0.18821 -1.71070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000023 0.001488 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.746246e-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 11 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.9632 1.5824 1.5957 1.5823 0.981 1.8242 1.0159 1.0138 1.0155 0.9815 0.9812 1.8362 0.9778 1.8447 0.9645 0.9648 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 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 11 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 11 14 14 8 16 16 6 12 12 116.5509 115.5473 115.0747 102.6516 113.7893 89.4997 102.9226 104.3329 91.2527 104.7249 104.4004 91.7622 105.3848 109.5631 99.1996 106.1859 105.1804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 9 1 1 1 7 7 9 1 1 1 7 2 4 5 6 8 11 2 4 5 6 8 17 15 13 17 15 13 17 15 13 17 15 4 2 2 10 2 2 4 2 2 10 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.8347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.1927 174.5384 173.521 173.0928 170.9938 179.8095 185.917 175.4759 180.4909 170.0805 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 8 8 11 11 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 15 15 17 11 14 11 14 11 14 8 16 8 16 8 16 2 12 2 12 2 12 5 14 4 16 6 -149.4493 106.3985 -21.3679 -125.5201 92.5961 -11.5561 150.4364 -99.9258 23.6786 133.3165 -70.0368 39.601 179.2 -72.1777 40.357 148.9793 -62.6291 45.9932 20.2901 124.7037 -24.672 -130.2499 10.7719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0157468325 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:.6619,.2522,-1.4763;.7545,.6502,1.6158;1.0451,.3083,-2.3547;-.5875,1.0854,-1.2193;.3358,-1.162,-1.0165;1.6377,.4748,-.3433;-2.0847,-.7115,.5646;-2.015,.0948,.0162;-.0307,.6697,2.1955;-.7059,.1777,1.7066;-1.3944,-1.2917,.1837;2.4978,-.3088,.7037;.0763,-2.0512,-.5865;.6247,-2.0929,.203;-1.4349,1.576,-.9341;-1.1631,2.0714,-.1553;2.1992,.5836,.5038; 0.000000 3.118922 0.000000 0.960044 3.995770 0.000000 1.523542 3.166729 2.135057 0.000000 1.522441 3.223074 2.110879 2.438136 0.000000 1.511697 2.156119 2.103456 2.468114 2.197088 0.000000 3.554908 3.319674 4.399744 2.941518 2.925991 4.010922 0.000000 3.068900 3.246168 3.877020 2.132040 2.858751 3.689986 0.977581 0.000000 3.759709 0.976199 4.689561 3.484751 3.715622 3.044153 2.964144 3.002875 0.000000 3.465040 1.537604 4.424559 3.065688 3.208543 3.127690 1.998958 2.139634 0.967945 0.000000 3.060600 3.231075 3.867089 2.875727 2.109675 3.548486 0.978876 1.528241 3.123139 2.225405 0.000000 2.904737 2.188740 3.441657 3.893690 2.891537 1.565301 4.602203 4.582690 3.094504 3.392014 4.047905 0.000000 2.537811 3.550745 3.103621 3.267952 1.021228 2.979581 2.791020 3.056542 3.892820 3.292125 1.825674 3.250233 0.000000 2.884596 3.088298 3.533311 3.686998 1.561109 2.813862 3.062643 3.433534 3.468628 3.030990 2.172361 2.634779 0.962150 0.000000 2.538198 3.486010 3.126531 1.019782 3.261688 3.316901 2.810866 1.853024 3.547845 3.075641 3.078074 4.658359 3.944760 4.358377 0.000000 2.895635 2.972213 3.580759 1.560600 3.666493 3.229358 3.018614 2.159204 2.962022 2.694765 3.388018 4.450342 4.326439 4.545998 0.962128 0.000000 2.528640 1.824300 3.095013 3.314655 2.971691 1.022192 4.475810 4.270463 2.800284 3.170318 4.066152 0.962065 3.555011 3.119866 4.032224 3.735417 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:-.6862,-1.2711,.8603;-.905,1.6432,-.2291;-1.0418,-2.0432,1.3065;.5074,-.5893,1.5172;-.3008,-1.5016,-.5944;-1.7104,-.2195,.4993;2.037,.2385,-.855;1.943,.1231,.1111;-.1421,2.208,-.4568;.5747,1.5848,-.6432;1.3921,-.4051,-1.2128;-2.5625,.2964,-.7082;-.0089,-1.519,-1.5729;-.5807,-.8701,-1.9944;1.3171,-.0632,1.8453;.9929,.8402,1.9126;-2.3055,.5494,.1837; 1.7046199 1.4751782 1.3782489 -19.10360 -19.10232 -19.10063 -19.10021 -19.09942 -19.06037 -1.00525 -0.99412 -0.98778 -0.98588 -0.97835 -0.91798 -0.51629 -0.51358 -0.51021 -0.50969 -0.50693 -0.42897 -0.39970 -0.39818 -0.39233 -0.38074 -0.35728 -0.31057 -0.30869 -0.30423 -0.30395 -0.30196 -0.27312 -0.26981 0.01536 0.05800 0.07130 0.07530 0.10261 0.11192 0.12159 0.12471 0.13505 0.15642 0.16243 0.17205 0.17429 0.17888 0.18870 0.19701 0.20386 0.21566 0.22185 0.23331 0.24205 0.25595 0.26686 0.27084 0.27241 0.28299 0.29588 0.31307 0.34051 0.34418 0.39334 0.41802 0.42998 0.46728 0.48355 0.53112 0.53196 0.53712 0.54702 0.56323 0.59267 0.61614 0.62946 0.63412 0.65727 0.67724 0.90755 0.94847 0.95305 0.96149 1.00506 1.00830 1.02030 1.02704 1.04028 1.05258 1.05780 1.08330 1.09700 1.10218 1.11103 1.13371 1.14551 1.15916 1.24455 1.26527 1.27903 1.29792 1.30880 1.31622 1.34064 1.35899 1.40689 1.42662 1.42855 1.45493 1.48119 1.49065 1.51164 1.52575 1.53973 1.56544 1.59207 1.61986 1.62910 1.65589 1.68819 1.73303 1.74936 1.75883 1.78780 1.81388 1.99198 2.04994 2.06563 2.08299 2.09782 2.17398 2.28120 2.33701 2.38706 2.39572 2.46516 2.59077 2.61849 2.64692 2.65614 2.68058 2.72892 2.74126 2.75292 2.77498 2.80546 2.87404 3.02143 3.05423 3.10278 3.11853 3.12945 3.13881 3.14600 3.16117 3.16956 3.17688 3.18679 3.22563 3.27560 3.31116 3.31625 3.35405 3.36565 3.39874 3.40567 3.66874 3.71766 3.75357 3.77271 3.83434 3.91478 3.93152 3.94977 3.95448 3.96973 3.97395 4.97484 5.02363 5.04107 5.05358 5.08136 5.09384 5.10800 5.34375 5.37761 5.39142 5.41852 5.48360 5.57916 5.72096 5.74075 5.75298 5.78646 5.81714 49.90816 49.91060 49.92169 49.93467 49.94655 50.03081 1-A. -3.9291 -2.1291 -0.8368 4.5465 -60.6306 -60.9318 -51.1939 5.4536 6.0293 -0.6661 -3.0452 -3.3464 6.3915 5.4536 6.0293 -0.6661 -18.1531 -31.3395 -12.2443 0.7022 -10.2968 -12.2772 -23.2523 9.7580 25.9840 7.6270 -665.4453 -539.2721 -405.2189 21.4380 56.8892 19.6748 -18.0771 -11.6273 -2.7898 -161.8107 -176.2166 -152.0710 -0.1175 -1.9978 13.5530 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:.6853,.3175,-1.5008;.8147,.4159,1.7998;1.1138,.3658,-2.3621;-.6825,1.098,-1.3464;.3085,-1.1504,-1.0009;1.6543,.4762,-.26;-2.0116,-.5534,.6942;-1.9821,.2166,.0864;.0664,.3397,2.4296;-.6855,.0459,1.8778;-1.3874,-1.1856,.2779;2.6951,-.2439,.674;.0046,-2.027,-.5924;.6476,-2.2092,.1035;-1.5937,1.5071,-1.1609;-1.4129,2.3429,-.7152;2.1823,.5697,.6024; 0.000000 3.304602 0.000000 0.963211 4.172961 0.000000 1.582361 3.550448 2.189568 0.000000 1.595748 3.248622 2.190869 2.481201 0.000000 1.582302 2.225177 2.173310 2.650936 2.237408 0.000000 3.584661 3.185859 4.466972 2.942393 2.934756 3.925483 0.000000 3.105530 3.285987 3.949883 2.125690 2.880589 3.662070 0.981487 0.000000 3.978883 0.980980 4.904911 3.923555 3.748018 3.126326 2.850868 3.114886 0.000000 3.656181 1.547074 4.616968 3.391522 3.272041 3.198418 1.875802 2.218031 0.977847 0.000000 3.117522 3.119284 3.953728 2.889633 2.124272 3.507513 0.981200 1.535190 3.011647 2.137527 0.000000 3.014004 2.288880 3.477126 4.158268 3.053377 1.572998 4.716956 4.736473 3.214505 3.600259 4.208374 0.000000 2.604835 3.513799 3.176071 3.287271 1.013781 3.016328 2.809319 3.072774 3.839021 3.297796 1.844724 3.467301 0.000000 2.993198 3.129951 3.595403 3.848209 1.567118 2.890878 3.187810 3.577776 3.499405 3.164029 2.284547 2.894878 0.964820 0.000000 2.593173 3.969494 3.174234 1.015918 3.271995 3.524724 2.803862 1.836229 4.124376 3.491919 3.059970 4.982667 3.920171 4.520277 0.000000 3.020251 3.873105 3.606278 1.575377 3.904834 3.619293 3.276190 2.342537 4.011360 3.539619 3.665710 5.049506 4.595728 5.063362 0.964319 0.000000 2.593809 1.824248 3.157776 3.504833 3.006735 1.015483 4.342642 4.211075 2.805092 3.182010 3.991094 0.964465 3.593459 3.213525 4.271508 4.219653 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:-.0198,-1.7487,.0676;-1.4939,1.145,.6792;-.0476,-2.7085,-.0082;1.2234,-1.1351,.8304;-.0117,-.9493,-1.3135;-1.3976,-1.0651,.4393;1.4413,1.4724,-.5153;1.7325,.8139,.1517;-1.0829,2.0357,.6841;-.1985,1.8963,.2909;.9932,.9182,-1.1897;-2.7895,-.5722,-.103;.019,-.3399,-2.1231;-.8673,.0369,-2.1802;2.0078,-.6377,1.242;1.7317,-.4235,2.1407;-2.2248,-.5264,.6775; 1.6300322 1.4562107 1.2710921 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= 3.08D-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 -1.54581456e+00 -8.37634119e-01 -3.29207463e-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 0.000127742 0.000802863 -0.004347469 0.003645360 0.000360390 -0.002578054 0.001507856 0.000429540 -0.003024764 -0.000026543 -0.000313674 0.000167004 -0.000121920 -0.000210998 0.000303193 -0.000015707 0.000258241 0.000161127 -0.001441125 -0.000169565 0.002601501 -0.000272384 0.002180104 -0.001266426 -0.000221910 0.002084648 0.005302040 -0.004372307 -0.002508348 -0.002438941 0.001308311 -0.001997727 -0.000850520 0.002151287 -0.002104601 0.001004100 -0.001798672 -0.002605108 -0.000552462 0.001974287 -0.001514518 0.002279478 -0.003308585 0.000694817 -0.001056776 -0.000040723 0.002697368 0.002034457 0.000905035 0.001916568 0.002262514 0.005302040 0.001992895 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402444427651 -458.402444830511 -0.000000402860 -458.402444830763 -0.000000000251 -458.402444835295 -0.000000004532 -458.402444835485 -0.000000000190 -458.402444835505 -0.000000000020 -458.402444836 6 4.568496226836e+02 -1.674715327886e+03 4.697410616145e+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) PT6838.100S Tue Jul 18 13:22:26 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 -1.150499 0.414340 0.306037 0.459491 0.461043 0.459602 -0.784910 0.369382 -0.802632 0.358559 0.395157 0.294006 -0.792004 0.297699 -0.788156 0.297855 -0.794970 -1.00000 -19.10567 -19.10505 -19.10435 -19.10411 -19.09865 -19.05644 -1.00445 -0.99294 -0.98900 -0.98661 -0.97729 -0.91010 -0.51771 -0.51535 -0.51230 -0.50887 -0.50676 -0.42111 -0.40353 -0.39381 -0.39226 -0.37762 -0.36107 -0.31100 -0.30904 -0.30679 -0.30353 -0.30325 -0.26919 -0.26666 0.01566 0.05713 0.06973 0.07521 0.09787 0.11140 0.12207 0.12671 0.13459 0.15270 0.15726 0.16818 0.17284 0.18131 0.18804 0.19352 0.20693 0.21146 0.22584 0.23123 0.24555 0.25124 0.26253 0.26818 0.27014 0.27679 0.28684 0.29153 0.31969 0.32942 0.37786 0.39311 0.43416 0.45057 0.47938 0.51704 0.52167 0.53500 0.54755 0.56755 0.58482 0.61404 0.61641 0.62999 0.65247 0.66264 0.91718 0.95034 0.95988 0.96879 1.00401 1.01259 1.02226 1.03270 1.03990 1.05347 1.06101 1.08034 1.09212 1.09752 1.10065 1.13034 1.14796 1.16551 1.24387 1.25935 1.27291 1.28626 1.29062 1.30434 1.34623 1.35329 1.39340 1.40177 1.42383 1.46377 1.47399 1.49095 1.51569 1.52750 1.53251 1.55835 1.57817 1.61280 1.62913 1.65961 1.67750 1.70585 1.75335 1.77795 1.78029 1.79058 1.98817 2.02821 2.05349 2.07842 2.09487 2.20070 2.29623 2.30694 2.35636 2.38977 2.46088 2.57308 2.59587 2.61765 2.64657 2.69200 2.72130 2.72811 2.75856 2.76038 2.80512 2.82639 3.00642 3.05736 3.09594 3.09754 3.12144 3.12283 3.13568 3.14772 3.15527 3.16573 3.16829 3.20372 3.26816 3.28057 3.30910 3.32333 3.33612 3.35325 3.39089 3.67702 3.71298 3.73312 3.76102 3.79010 3.90400 3.90844 3.93156 3.93807 3.95175 3.95425 4.96212 5.01408 5.02673 5.05204 5.05987 5.08980 5.12546 5.33002 5.37750 5.38726 5.40585 5.46649 5.59082 5.67367 5.69838 5.72796 5.72943 5.79060 49.89643 49.90011 49.90626 49.92969 49.94443 50.01655 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 -1.148374 0.403742 0.300508 0.431393 0.444153 0.439436 -0.798018 0.395388 -0.813898 0.389928 0.388932 0.299330 -0.783175 0.306050 -0.778378 0.303481 -0.780497 -1.00000 -1.11209617e+00 -1.50667908e+00 -3.50287376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8267 -3.8296 -0.8903 4.8424 -57.2669 -59.9570 -50.0987 3.7462 12.2240 -1.8651 -1.4927 -4.1828 5.6755 3.7462 12.2240 -1.8651 -32.1703 -50.4733 26.3290 3.4678 -6.9982 -23.6328 1.6260 3.7022 -8.9924 7.6220 -619.6550 -523.6106 -381.3100 15.1623 37.2702 26.9513 -12.8900 52.9925 -27.5645 -223.3320 -161.8155 -159.7467 22.4375 19.5206 2.1851 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4024448 7.726E-9 1.292E-5 0.3100525,5.8994371,-6.2094896,-7.2935191,-2.3045416,-3.3755309 C01[X(H11O6)] 1.635474 -0.2449136 -0.9459297 -0.000024994 -0.000000164 0.000001093 0.000009095 -0.000008491 0.000002601 0.000008590 0.000017005 -0.000000099 0.000016264 -0.000007218 0.000004591 0.000009987 0.000015549 -0.000022537 -0.000017827 0.000020452 0.000003047 0.000003917 -0.000017586 -0.000016068 -0.000003481 -0.000018410 0.000015913 0.000006925 -0.000015249 -0.000008806 0.000007565 -0.000001497 0.000018525 -0.000027853 0.000002430 -0.000000998 0.000004578 0.000000857 0.000001895 -0.000006912 0.000001610 0.000007654 0.000016858 -0.000008708 -0.000020872 -0.000016766 0.000024734 0.000005475 -0.000004215 0.000007163 0.000015578 0.000018270 -0.000012477 -0.000006993 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:.6853,.3175,-1.5008;.8147,.4159,1.7998;1.1138,.3658,-2.3621;-.6825,1.098,-1.3464;.3085,-1.1504,-1.0009;1.6543,.4762,-.26;-2.0116,-.5534,.6942;-1.9821,.2166,.0864;.0664,.3397,2.4296;-.6855,.0459,1.8778;-1.3874,-1.1856,.2779;2.6951,-.2439,.674;.0046,-2.027,-.5924;.6476,-2.2092,.1035;-1.5937,1.5071,-1.1609;-1.4129,2.3429,-.7152;2.1823,.5697,.6024; Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization acidity/ CONF1 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:.6853,.3175,-1.5008;.8147,.4159,1.7998;1.1138,.3658,-2.3621;-.6825,1.098,-1.3464;.3085,-1.1504,-1.0009;1.6543,.4762,-.26;-2.0116,-.5534,.6942;-1.9821,.2166,.0864;.0664,.3397,2.4296;-.6855,.0459,1.8778;-1.3874,-1.1856,.2779;2.6951,-.2439,.674;.0046,-2.027,-.5924;.6476,-2.2092,.1035;-1.5937,1.5071,-1.1609;-1.4129,2.3429,-.7152;2.1823,.5697,.6024; Optimization acidity/ CONF1 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/CONF1/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 11 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.9632 1.5824 1.5957 1.5823 0.981 1.8242 1.0159 1.0138 1.0155 0.9815 0.9812 1.8362 0.9778 1.8447 0.9645 0.9648 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 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 11 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 11 14 14 8 16 16 6 12 12 116.5509 115.5473 115.0747 102.6516 113.7893 89.4997 102.9226 104.3329 91.2527 104.7249 104.4004 91.7622 105.3848 109.5631 99.1996 106.1859 105.1804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 17 15 13 17 15 13 17 15 13 17 15 13 4 2 2 10 2 2 4 2 2 10 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.8347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.1927 174.5384 173.521 173.0928 170.9938 179.8095 185.917 175.4759 180.4909 170.0805 189.4621 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 8 8 11 11 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 15 15 17 17 11 14 11 14 11 14 8 16 8 16 8 16 2 12 2 12 2 12 5 14 4 16 6 12 -149.4493 106.3985 -21.3679 -125.5201 92.5961 -11.5561 150.4364 -99.9258 23.6786 133.3165 -70.0368 39.601 179.2 -72.1777 40.357 148.9793 -62.6291 45.9932 20.2901 124.7037 -24.672 -130.2499 10.7719 -98.0275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00084 0.00143 0.00182 0.00298 0.00359 0.00487 0.00643 0.00696 0.00770 0.00937 0.00974 0.01085 0.01263 0.01351 0.01487 0.01707 0.01870 0.01877 0.02269 0.02366 0.02587 0.02730 0.02832 0.03138 0.04041 0.05391 0.06990 0.07531 0.07779 0.09191 0.11994 0.18663 0.35946 0.36371 0.37217 0.43702 0.45116 0.45631 0.47666 0.52654 0.52783 0.52817 0.52850 1.16001 Angle between quadratic step and forces= 84.69 degrees. 1 2 3 0.00263434 0.00000586 0.00000000 0.00000409 0.00000031 0.00000031 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 1.82021 2.99023 3.01553 2.99012 1.85378 3.44733 1.91981 1.91577 1.91898 1.85474 1.85420 3.46997 1.84786 3.48602 1.82257 1.82325 1.82230 2.03420 2.01668 2.00843 1.79161 1.98600 1.56206 1.79634 1.82095 1.59266 1.82779 1.82213 1.60155 1.83931 1.91224 1.73136 1.85329 1.83574 3.12125 3.05769 3.04627 3.02851 3.02104 2.98441 3.13827 3.24486 3.06263 3.15016 2.96847 3.30674 -2.60838 1.85700 -0.37294 -2.19074 1.61611 -0.20169 2.62561 -1.74403 0.41327 2.32681 -1.22237 0.69117 3.12763 -1.25974 0.70436 2.60018 -1.09308 0.80273 0.35413 2.17649 -0.43061 -2.27329 0.18801 -1.71090 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00003 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00003 0.00003 -0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00008 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00012 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00019 -0.00030 -0.00008 0.00002 -0.00030 0.00007 0.00006 0.00006 -0.00009 -0.00006 0.00158 -0.00009 0.00034 -0.00000 -0.00001 0.00000 0.00008 0.00034 -0.00142 0.00028 0.00107 -0.00019 0.00008 0.00012 0.00034 0.00009 0.00376 -0.00039 0.00001 -0.00006 -0.00123 -0.00006 0.00006 -0.00012 0.00027 -0.00038 0.00067 -0.00057 0.00070 0.00028 0.00011 -0.00029 -0.00067 0.00045 0.00070 -0.00172 -0.00562 -0.00113 -0.00503 -0.00007 -0.00397 0.00124 0.00108 0.00050 0.00034 0.00036 0.00019 -0.00381 -0.00427 -0.00364 -0.00410 -0.00395 -0.00441 0.00102 0.00120 0.00004 0.00021 0.00542 0.00586 0.00002 -0.00019 -0.00030 -0.00008 0.00002 -0.00030 0.00007 0.00006 0.00006 -0.00009 -0.00006 0.00158 -0.00009 0.00034 -0.00000 -0.00001 0.00000 0.00008 0.00034 -0.00142 0.00028 0.00107 -0.00019 0.00008 0.00012 0.00034 0.00009 0.00376 -0.00039 0.00001 -0.00006 -0.00123 -0.00006 0.00006 -0.00012 0.00027 -0.00038 0.00067 -0.00057 0.00070 0.00028 0.00011 -0.00029 -0.00067 0.00045 0.00070 -0.00172 -0.00562 -0.00113 -0.00503 -0.00007 -0.00397 0.00124 0.00108 0.00050 0.00034 0.00036 0.00019 -0.00381 -0.00427 -0.00364 -0.00410 -0.00395 -0.00441 0.00101 0.00120 0.00004 0.00021 0.00542 0.00586 1.82022 2.99004 3.01523 2.99004 1.85380 3.44702 1.91987 1.91582 1.91905 1.85465 1.85414 3.47155 1.84777 3.48636 1.82257 1.82324 1.82230 2.03428 2.01702 2.00701 1.79189 1.98707 1.56187 1.79641 1.82108 1.59300 1.82788 1.82589 1.60116 1.83932 1.91218 1.73012 1.85323 1.83580 3.12114 3.05796 3.04589 3.02918 3.02047 2.98511 3.13855 3.24498 3.06235 3.14949 2.96891 3.30744 -2.61010 1.85138 -0.37407 -2.19577 1.61604 -0.20567 2.62685 -1.74295 0.41377 2.32715 -1.22202 0.69136 3.12382 -1.26401 0.70073 2.59608 -1.09703 0.79833 0.35514 2.17769 -0.43057 -2.27309 0.19342 -1.70504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000023 0.010944 0.002634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.447043e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 289.7306359764 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) -0.0147490563 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.304602 0.000000 0.963211 4.172961 0.000000 1.582361 3.550448 2.189568 0.000000 1.595748 3.248622 2.190869 2.481201 0.000000 1.582302 2.225177 2.173310 2.650936 2.237408 0.000000 3.584661 3.185859 4.466972 2.942393 2.934756 3.925483 0.000000 3.105530 3.285987 3.949883 2.125690 2.880589 3.662070 0.981487 0.000000 3.978883 0.980980 4.904911 3.923555 3.748018 3.126326 2.850868 3.114886 0.000000 3.656181 1.547074 4.616968 3.391522 3.272041 3.198418 1.875802 2.218031 0.977847 0.000000 3.117522 3.119284 3.953728 2.889633 2.124272 3.507513 0.981200 1.535190 3.011647 2.137527 0.000000 3.014004 2.288880 3.477126 4.158268 3.053377 1.572998 4.716956 4.736473 3.214505 3.600259 4.208374 0.000000 2.604835 3.513799 3.176071 3.287271 1.013781 3.016328 2.809319 3.072774 3.839021 3.297796 1.844724 3.467301 0.000000 2.993198 3.129951 3.595403 3.848209 1.567118 2.890878 3.187810 3.577776 3.499405 3.164029 2.284547 2.894878 0.964820 0.000000 2.593173 3.969494 3.174234 1.015918 3.271995 3.524724 2.803862 1.836229 4.124376 3.491919 3.059970 4.982667 3.920171 4.520277 0.000000 3.020251 3.873105 3.606278 1.575377 3.904834 3.619293 3.276190 2.342537 4.011360 3.539619 3.665710 5.049506 4.595728 5.063362 0.964319 0.000000 2.593809 1.824248 3.157776 3.504833 3.006735 1.015483 4.342642 4.211075 2.805092 3.182010 3.991094 0.964465 3.593459 3.213525 4.271508 4.219653 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:-.0198,-1.7487,.0676;-1.4939,1.145,.6792;-.0476,-2.7085,-.0082;1.2234,-1.1351,.8304;-.0117,-.9493,-1.3135;-1.3976,-1.0651,.4393;1.4413,1.4724,-.5153;1.7325,.8139,.1517;-1.0829,2.0357,.6841;-.1985,1.8963,.2909;.9932,.9182,-1.1897;-2.7895,-.5722,-.103;.019,-.3399,-2.1231;-.8673,.0369,-2.1802;2.0078,-.6377,1.242;1.7317,-.4235,2.1407;-2.2248,-.5264,.6775; 1.6300322 1.4562107 1.2710921 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= 3.08D-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 -458.402444835515 -458.402444836 1 4.568496298795e+02 -1.674715343227e+03 4.697410697599e+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. 5144 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343715. 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= 2.99D+01 1.22D+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= 9.62D-01 1.59D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.16D-02 1.45D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 3.43D-05 6.43D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 6.74D-08 3.91D-05. 32 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 6.63D-11 1.02D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 4.90D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 291 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.145 0.660 70.824 2.643 -1.099 70.573 66.673 0.399 64.816 2.524 -0.622 64.387 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1309.200S Tue Jul 18 13:25:12 2023 -19.10567 -19.10505 -19.10435 -19.10411 -19.09865 -19.05644 -1.00445 -0.99294 -0.98900 -0.98661 -0.97729 -0.91010 -0.51771 -0.51535 -0.51230 -0.50887 -0.50676 -0.42111 -0.40353 -0.39381 -0.39226 -0.37762 -0.36107 -0.31100 -0.30904 -0.30679 -0.30353 -0.30325 -0.26919 -0.26666 0.01566 0.05713 0.06973 0.07521 0.09787 0.11140 0.12207 0.12671 0.13459 0.15270 0.15726 0.16818 0.17284 0.18131 0.18804 0.19352 0.20693 0.21146 0.22584 0.23123 0.24555 0.25124 0.26253 0.26818 0.27014 0.27679 0.28684 0.29153 0.31969 0.32942 0.37786 0.39311 0.43416 0.45057 0.47938 0.51704 0.52167 0.53500 0.54755 0.56755 0.58482 0.61404 0.61641 0.62999 0.65247 0.66264 0.91718 0.95034 0.95988 0.96879 1.00401 1.01259 1.02226 1.03270 1.03990 1.05347 1.06101 1.08034 1.09212 1.09752 1.10065 1.13034 1.14796 1.16551 1.24387 1.25935 1.27291 1.28626 1.29062 1.30434 1.34623 1.35329 1.39340 1.40177 1.42383 1.46377 1.47399 1.49095 1.51569 1.52750 1.53251 1.55835 1.57817 1.61280 1.62913 1.65961 1.67750 1.70585 1.75335 1.77795 1.78029 1.79058 1.98817 2.02821 2.05349 2.07842 2.09487 2.20070 2.29623 2.30694 2.35636 2.38977 2.46088 2.57308 2.59587 2.61765 2.64657 2.69200 2.72130 2.72811 2.75856 2.76038 2.80512 2.82639 3.00642 3.05736 3.09594 3.09754 3.12144 3.12283 3.13568 3.14772 3.15527 3.16573 3.16829 3.20372 3.26816 3.28057 3.30910 3.32333 3.33612 3.35325 3.39089 3.67702 3.71298 3.73312 3.76102 3.79010 3.90400 3.90844 3.93156 3.93807 3.95175 3.95425 4.96212 5.01408 5.02673 5.05204 5.05987 5.08980 5.12546 5.33002 5.37750 5.38726 5.40585 5.46649 5.59082 5.67367 5.69838 5.72796 5.72943 5.79060 49.89643 49.90011 49.90626 49.92969 49.94443 50.01655 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 -1.148374 0.403742 0.300507 0.431393 0.444153 0.439436 -0.798018 0.395388 -0.813898 0.389928 0.388932 0.299330 -0.783175 0.306050 -0.778378 0.303481 -0.780498 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.847866 -0.013698 -0.020228 -0.032972 -0.043504 -0.041731 -1.00000 -1.11209632e+00 -1.50667945e+00 -3.50287600e-01 7.31448120e+01 6.60075721e-01 7.08240390e+01 2.64290936e+00 -1.09902215e+00 7.05730475e+01 -16.1072 -11.2833 -0.0016 -0.0012 -0.0010 14.3999 24.5046 37.8128 57.1691 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 21.7408 37.5448 57.0859 68.2827 97.6481 175.7722 184.6204 201.3630 219.8487 246.8129 263.4194 264.9699 271.2004 278.7819 296.5776 348.3107 430.9402 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335.8873 55.8851 75.3612 200.3424 152.3434 40.9936 86.2280 237.9170 77.0808 102.3533 32.6189 276.7988 375.1728 238.8525 261.5323 359.4284 255.4841 44.8461 238.7637 77.8788 88.1173 165.0334 3077.8855 1861.7047 2154.6843 948.4536 452.0554 1153.9690 1001.0932 83.3180 93.7832 82.0381 19.8114 -0.02 0.05 0.15 0.01 -0.01 0.15 -0.00 0.04 0.20 0.04 0.09 0.03 0.02 -0.09 0.07 -0.09 0.05 -0.13 -0.08 0.02 -0.11 -0.00 0.05 -0.11 0.12 -0.06 0.36 0.04 -0.04 0.17 -0.10 -0.02 -0.07 0.11 0.20 -0.51 0.03 -0.16 0.01 -0.01 -0.27 -0.12 0.08 0.10 -0.07 0.17 0.15 -0.05 -0.14 0.06 -0.32 -0.04 0.06 0.16 -0.15 0.04 -0.15 -0.06 0.06 0.09 0.17 -0.08 -0.05 -0.00 0.05 0.15 -0.10 0.04 0.02 -0.02 0.03 0.15 0.07 0.00 0.08 -0.16 0.04 -0.17 -0.09 0.02 -0.02 0.01 0.04 0.12 -0.06 -0.03 -0.13 0.02 0.03 0.13 0.03 0.04 0.11 0.30 -0.17 -0.20 0.59 -0.34 -0.07 -0.14 0.02 -0.08 -0.09 -0.01 -0.06 -0.07 0.11 0.15 -0.14 -0.01 -0.01 -0.05 -0.04 -0.09 0.16 -0.11 -0.09 0.00 0.06 0.07 -0.18 0.05 0.05 -0.13 0.05 0.03 -0.08 0.12 0.10 -0.10 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0.107631e+01 0.031939 0.073542 22 0.107108e+01 0.029823 0.068669 23 0.105798e+01 0.024479 0.056366 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.499654e+06 5.698669 13.121671 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8267 -3.8296 -0.8903 4.8424 -57.2669 -59.9570 -50.0987 3.7462 12.2240 -1.8651 -1.4927 -4.1828 5.6755 3.7462 12.2240 -1.8651 -32.1703 -50.4733 26.3290 3.4678 -6.9982 -23.6328 1.6260 3.7022 -8.9924 7.6220 -619.6549 -523.6106 -381.3100 15.1623 37.2702 26.9513 -12.8900 52.9925 -27.5645 -223.3319 -161.8155 -159.7466 22.4375 19.5206 2.1851 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4024448 2.909E-9 1.292E-5 0.13153 0.1457288 -458.256716 -458.2557718 -458.311787 0.3100504,5.8994379,-6.2094883,-7.2935204,-2.3045415,-3.3755306 C01 [X(H11O6)] 1.6354743 -0.2449138 -0.94593 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0.1128533 0.4521621 0.3882963 0.0483261 -0.0226283 0.0790617 0.2750049 -0.0167418 0.0140337 -0.0744307 0.366541 -0.8932046 0.0091362 0.2851168 0.0155537 -1.4151824 0.1733087 0.254732 0.1813137 -0.9568872 0.3021301 -0.006506 -0.0991339 -0.0536443 0.393145 -0.0092635 -0.0608802 0.0285863 0.3507294 -1.2600321 0.3560997 0.1799637 0.3166557 -1.041824 0.1749229 0.1754688 0.1481256 -0.9845658 0.3311503 -0.0910434 -0.0420434 -0.023023 0.3094394 -0.0623335 -0.0081371 -0.0618998 0.3934572 -1.2284036 -0.1178175 -0.1449146 -0.1242643 -0.6777341 0.0500452 -0.2104568 0.0817917 -1.3836399 73.144908|-2.0322121|71.3161424|0.0998848|-2.0304391|70.080848 -0.000024986 -0.000000156 0.000001106 0.000009072 -0.000008495 0.000002614 0.000008589 0.000017007 -0.000000094 0.000016301 -0.000007238 0.000004587 0.000009985 0.000015543 -0.000022531 -0.000017888 0.000020445 0.000002973 0.000003849 -0.000017600 -0.000016007 -0.000003470 -0.000018342 0.000015868 0.000006924 -0.000015259 -0.000008836 0.000007593 -0.000001484 0.000018540 -0.000027786 0.000002379 -0.000001030 0.000004600 0.000000809 0.000001907 -0.000006916 0.000001617 0.000007664 0.000016852 -0.000008706 -0.000020878 -0.000016800 0.000024718 0.000005471 -0.000004212 0.000007182 0.000015596 0.000018293 -0.000012419 -0.000006949 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:.6853,.3175,-1.5008;.8147,.4159,1.7998;1.1138,.3658,-2.3621;-.6825,1.098,-1.3464;.3085,-1.1504,-1.0009;1.6543,.4762,-.26;-2.0116,-.5534,.6942;-1.9821,.2166,.0864;.0664,.3397,2.4296;-.6855,.0459,1.8778;-1.3874,-1.1856,.2779;2.6951,-.2439,.674;.0046,-2.027,-.5924;.6476,-2.2092,.1035;-1.5937,1.5071,-1.1609;-1.4129,2.3429,-.7152;2.1823,.5697,.6024; 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:.6853,.3175,-1.5008;.8147,.4159,1.7998;1.1138,.3658,-2.3621;-.6825,1.098,-1.3464;.3085,-1.1504,-1.0009;1.6543,.4762,-.26;-2.0116,-.5534,.6942;-1.9821,.2166,.0864;.0664,.3397,2.4296;-.6855,.0459,1.8778;-1.3874,-1.1856,.2779;2.6951,-.2439,.674;.0046,-2.027,-.5924;.6476,-2.2092,.1035;-1.5937,1.5071,-1.1609;-1.4129,2.3429,-.7152;2.1823,.5697,.6024; 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/ CONF1 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 30 289.7306359764 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) -0.0147490563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.304602 0.000000 0.963211 4.172961 0.000000 1.582361 3.550448 2.189568 0.000000 1.595748 3.248622 2.190869 2.481201 0.000000 1.582302 2.225177 2.173310 2.650936 2.237408 0.000000 3.584661 3.185859 4.466972 2.942393 2.934756 3.925483 0.000000 3.105530 3.285987 3.949883 2.125690 2.880589 3.662070 0.981487 0.000000 3.978883 0.980980 4.904911 3.923555 3.748018 3.126326 2.850868 3.114886 0.000000 3.656181 1.547074 4.616968 3.391522 3.272041 3.198418 1.875802 2.218031 0.977847 0.000000 3.117522 3.119284 3.953728 2.889633 2.124272 3.507513 0.981200 1.535190 3.011647 2.137527 0.000000 3.014004 2.288880 3.477126 4.158268 3.053377 1.572998 4.716956 4.736473 3.214505 3.600259 4.208374 0.000000 2.604835 3.513799 3.176071 3.287271 1.013781 3.016328 2.809319 3.072774 3.839021 3.297796 1.844724 3.467301 0.000000 2.993198 3.129951 3.595403 3.848209 1.567118 2.890878 3.187810 3.577776 3.499405 3.164029 2.284547 2.894878 0.964820 0.000000 2.593173 3.969494 3.174234 1.015918 3.271995 3.524724 2.803862 1.836229 4.124376 3.491919 3.059970 4.982667 3.920171 4.520277 0.000000 3.020251 3.873105 3.606278 1.575377 3.904834 3.619293 3.276190 2.342537 4.011360 3.539619 3.665710 5.049506 4.595728 5.063362 0.964319 0.000000 2.593809 1.824248 3.157776 3.504833 3.006735 1.015483 4.342642 4.211075 2.805092 3.182010 3.991094 0.964465 3.593459 3.213525 4.271508 4.219653 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:-.0198,-1.7487,.0676;-1.4939,1.145,.6792;-.0476,-2.7085,-.0082;1.2234,-1.1351,.8304;-.0117,-.9493,-1.3135;-1.3976,-1.0651,.4393;1.4413,1.4724,-.5153;1.7325,.8139,.1517;-1.0829,2.0357,.6841;-.1985,1.8963,.2909;.9932,.9182,-1.1897;-2.7895,-.5722,-.103;.019,-.3399,-2.1231;-.8673,.0369,-2.1802;2.0078,-.6377,1.242;1.7317,-.4235,2.1407;-2.2248,-.5264,.6775; 1.6300322 1.4562107 1.2710921 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= 3.08D-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 -458.402444835513 -458.402444836 1 4.568496193028e+02 -1.674715339837e+03 4.697410769468e+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. PT41.100S Tue Jul 18 13:25:17 2023 -19.10567 -19.10505 -19.10435 -19.10411 -19.09865 -19.05644 -1.00445 -0.99294 -0.98900 -0.98661 -0.97729 -0.91010 -0.51771 -0.51535 -0.51230 -0.50887 -0.50676 -0.42111 -0.40353 -0.39381 -0.39226 -0.37762 -0.36107 -0.31100 -0.30904 -0.30679 -0.30353 -0.30325 -0.26919 -0.26666 0.01566 0.05713 0.06973 0.07521 0.09787 0.11140 0.12207 0.12671 0.13459 0.15270 0.15726 0.16818 0.17284 0.18131 0.18804 0.19352 0.20693 0.21146 0.22584 0.23123 0.24555 0.25124 0.26253 0.26818 0.27014 0.27679 0.28684 0.29153 0.31969 0.32942 0.37786 0.39311 0.43416 0.45057 0.47938 0.51704 0.52167 0.53500 0.54755 0.56755 0.58482 0.61404 0.61641 0.62999 0.65247 0.66264 0.91718 0.95034 0.95988 0.96879 1.00401 1.01259 1.02226 1.03270 1.03990 1.05347 1.06101 1.08034 1.09212 1.09752 1.10065 1.13034 1.14796 1.16551 1.24387 1.25935 1.27291 1.28626 1.29062 1.30434 1.34623 1.35329 1.39340 1.40177 1.42383 1.46377 1.47399 1.49095 1.51569 1.52750 1.53251 1.55835 1.57817 1.61280 1.62913 1.65961 1.67750 1.70585 1.75335 1.77795 1.78029 1.79058 1.98817 2.02821 2.05349 2.07842 2.09487 2.20070 2.29623 2.30694 2.35636 2.38977 2.46088 2.57308 2.59587 2.61765 2.64657 2.69200 2.72130 2.72811 2.75856 2.76038 2.80512 2.82639 3.00642 3.05736 3.09594 3.09754 3.12144 3.12283 3.13568 3.14772 3.15527 3.16573 3.16829 3.20372 3.26816 3.28057 3.30910 3.32333 3.33612 3.35325 3.39089 3.67702 3.71298 3.73312 3.76102 3.79010 3.90400 3.90844 3.93156 3.93807 3.95175 3.95425 4.96212 5.01408 5.02673 5.05204 5.05987 5.08980 5.12546 5.33002 5.37750 5.38726 5.40585 5.46649 5.59082 5.67367 5.69838 5.72796 5.72943 5.79060 49.89643 49.90011 49.90626 49.92969 49.94443 50.01655 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 -1.148374 0.403742 0.300508 0.431393 0.444153 0.439436 -0.798018 0.395387 -0.813898 0.389928 0.388932 0.299330 -0.783175 0.306051 -0.778378 0.303481 -0.780497 -1.00000 -2.8267 -3.8296 -0.8903 4.8424 -57.2669 -59.9570 -50.0987 3.7462 12.2240 -1.8651 -1.4927 -4.1828 5.6755 3.7462 12.2240 -1.8651 -32.1703 -50.4733 26.3290 3.4678 -6.9982 -23.6328 1.6260 3.7022 -8.9924 7.6220 -619.6551 -523.6106 -381.3100 15.1622 37.2702 26.9512 -12.8899 52.9925 -27.5645 -223.3320 -161.8155 -159.7467 22.4375 19.5206 2.1851 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4024448 RMSD=4.432e-09 Dipole=1.6354739,-0.2449135,-0.9459295 Quadrupole=0.3100539,5.8994367,-6.2094905,-7.293518,-2.3045417,-3.3755311 PG=C01 [X(H11O6)] 0 0.6853099288 0.3174788407 -1.5007683457 0 0.8146599422 0.415857153 1.7998353321 0 1.1137549509 0.3657709921 -2.3620919773 0 -0.6824999746 1.0979526466 -1.3464225655 0 0.3084843278 -1.1503674705 -1.0009271424 0 1.6542806445 0.4762281832 -0.2599722289 0 -2.0116226501 -0.5533821326 0.6942148723 0 -1.9821235433 0.2166490363 0.0863512869 0 0.066400118 0.3397205401 2.4296221496 0 -0.6855105565 0.0459275195 1.8778064185 0 -1.3873610737 -1.1856256256 0.2778986362 0 2.6951289909 -0.243934466 0.6740109223 0 0.0046102935 -2.027029985 -0.5924234614 0 0.6475797906 -2.2092209765 0.1034747318 0 -1.5936940777 1.5070897784 -1.1608947346 0 -1.4128944005 2.3429040563 -0.7152067796 0 2.1822708708 0.5697246267 0.6024021815 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:.6853,.3175,-1.5008;.8147,.4159,1.7998;1.1138,.3658,-2.3621;-.6825,1.098,-1.3464;.3085,-1.1504,-1.0009;1.6543,.4762,-.26;-2.0116,-.5534,.6942;-1.9821,.2166,.0864;.0664,.3397,2.4296;-.6855,.0459,1.8778;-1.3874,-1.1856,.2779;2.6951,-.2439,.674;.0046,-2.027,-.5924;.6476,-2.2092,.1035;-1.5937,1.5071,-1.1609;-1.4129,2.3429,-.7152;2.1823,.5697,.6024; 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/ CONF1 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 30 289.7306359764 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) -0.0147490563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.304602 0.000000 0.963211 4.172961 0.000000 1.582361 3.550448 2.189568 0.000000 1.595748 3.248622 2.190869 2.481201 0.000000 1.582302 2.225177 2.173310 2.650936 2.237408 0.000000 3.584661 3.185859 4.466972 2.942393 2.934756 3.925483 0.000000 3.105530 3.285987 3.949883 2.125690 2.880589 3.662070 0.981487 0.000000 3.978883 0.980980 4.904911 3.923555 3.748018 3.126326 2.850868 3.114886 0.000000 3.656181 1.547074 4.616968 3.391522 3.272041 3.198418 1.875802 2.218031 0.977847 0.000000 3.117522 3.119284 3.953728 2.889633 2.124272 3.507513 0.981200 1.535190 3.011647 2.137527 0.000000 3.014004 2.288880 3.477126 4.158268 3.053377 1.572998 4.716956 4.736473 3.214505 3.600259 4.208374 0.000000 2.604835 3.513799 3.176071 3.287271 1.013781 3.016328 2.809319 3.072774 3.839021 3.297796 1.844724 3.467301 0.000000 2.993198 3.129951 3.595403 3.848209 1.567118 2.890878 3.187810 3.577776 3.499405 3.164029 2.284547 2.894878 0.964820 0.000000 2.593173 3.969494 3.174234 1.015918 3.271995 3.524724 2.803862 1.836229 4.124376 3.491919 3.059970 4.982667 3.920171 4.520277 0.000000 3.020251 3.873105 3.606278 1.575377 3.904834 3.619293 3.276190 2.342537 4.011360 3.539619 3.665710 5.049506 4.595728 5.063362 0.964319 0.000000 2.593809 1.824248 3.157776 3.504833 3.006735 1.015483 4.342642 4.211075 2.805092 3.182010 3.991094 0.964465 3.593459 3.213525 4.271508 4.219653 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:-.0198,-1.7487,.0676;-1.4939,1.145,.6792;-.0476,-2.7085,-.0082;1.2234,-1.1351,.8304;-.0117,-.9493,-1.3135;-1.3976,-1.0651,.4393;1.4413,1.4724,-.5153;1.7325,.8139,.1517;-1.0829,2.0357,.6841;-.1985,1.8963,.2909;.9932,.9182,-1.1897;-2.7895,-.5722,-.103;.019,-.3399,-2.1231;-.8673,.0369,-2.1802;2.0078,-.6377,1.242;1.7317,-.4235,2.1407;-2.2248,-.5264,.6775; 1.6300322 1.4562107 1.2710921 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= 3.08D-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 -458.402444835514 -458.402444836 1 4.568496193028e+02 -1.674715339837e+03 4.697410769468e+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. PT273.900S Tue Jul 18 13:25:56 2023 -19.10567 -19.10505 -19.10435 -19.10411 -19.09865 -19.05644 -1.00445 -0.99294 -0.98900 -0.98661 -0.97729 -0.91010 -0.51771 -0.51535 -0.51230 -0.50887 -0.50676 -0.42111 -0.40353 -0.39381 -0.39226 -0.37762 -0.36107 -0.31100 -0.30904 -0.30679 -0.30353 -0.30325 -0.26919 -0.26666 0.01566 0.05713 0.06973 0.07521 0.09787 0.11140 0.12207 0.12671 0.13459 0.15270 0.15726 0.16818 0.17284 0.18131 0.18804 0.19352 0.20693 0.21146 0.22584 0.23123 0.24555 0.25124 0.26253 0.26818 0.27014 0.27679 0.28684 0.29153 0.31969 0.32942 0.37786 0.39311 0.43416 0.45057 0.47938 0.51704 0.52167 0.53500 0.54755 0.56755 0.58482 0.61404 0.61641 0.62999 0.65247 0.66264 0.91718 0.95034 0.95988 0.96879 1.00401 1.01259 1.02226 1.03270 1.03990 1.05347 1.06101 1.08034 1.09212 1.09752 1.10065 1.13034 1.14796 1.16551 1.24387 1.25935 1.27291 1.28626 1.29062 1.30434 1.34623 1.35329 1.39340 1.40177 1.42383 1.46377 1.47399 1.49095 1.51569 1.52750 1.53251 1.55835 1.57817 1.61280 1.62913 1.65961 1.67750 1.70585 1.75335 1.77795 1.78029 1.79058 1.98817 2.02821 2.05349 2.07842 2.09487 2.20070 2.29623 2.30694 2.35636 2.38977 2.46088 2.57308 2.59587 2.61765 2.64657 2.69200 2.72130 2.72811 2.75856 2.76038 2.80512 2.82639 3.00642 3.05736 3.09594 3.09754 3.12144 3.12283 3.13568 3.14772 3.15527 3.16573 3.16829 3.20372 3.26816 3.28057 3.30910 3.32333 3.33612 3.35325 3.39089 3.67702 3.71298 3.73312 3.76102 3.79010 3.90400 3.90844 3.93156 3.93807 3.95175 3.95425 4.96212 5.01408 5.02673 5.05204 5.05987 5.08980 5.12546 5.33002 5.37750 5.38726 5.40585 5.46649 5.59082 5.67367 5.69838 5.72796 5.72943 5.79060 49.89643 49.90011 49.90626 49.92969 49.94443 50.01655 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 -1.148374 0.403742 0.300508 0.431393 0.444153 0.439436 -0.798018 0.395387 -0.813898 0.389928 0.388932 0.299330 -0.783175 0.306051 -0.778378 0.303481 -0.780497 -1.00000 -2.8267 -3.8296 -0.8903 4.8424 -57.2669 -59.9570 -50.0987 3.7462 12.2240 -1.8651 -1.4927 -4.1828 5.6755 3.7462 12.2240 -1.8651 -32.1703 -50.4733 26.3290 3.4678 -6.9982 -23.6328 1.6260 3.7022 -8.9924 7.6220 -619.6551 -523.6106 -381.3100 15.1622 37.2702 26.9512 -12.8899 52.9925 -27.5645 -223.3320 -161.8155 -159.7467 22.4375 19.5206 2.1851 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4024448 RMSD=4.432e-09 Dipole=1.6354739,-0.2449135,-0.9459295 Quadrupole=0.3100539,5.8994367,-6.2094905,-7.293518,-2.3045417,-3.3755311 PG=C01 [X(H11O6)] 0 0.6853099288 0.3174788407 -1.5007683457 0 0.8146599422 0.415857153 1.7998353321 0 1.1137549509 0.3657709921 -2.3620919773 0 -0.6824999746 1.0979526466 -1.3464225655 0 0.3084843278 -1.1503674705 -1.0009271424 0 1.6542806445 0.4762281832 -0.2599722289 0 -2.0116226501 -0.5533821326 0.6942148723 0 -1.9821235433 0.2166490363 0.0863512869 0 0.066400118 0.3397205401 2.4296221496 0 -0.6855105565 0.0459275195 1.8778064185 0 -1.3873610737 -1.1856256256 0.2778986362 0 2.6951289909 -0.243934466 0.6740109223 0 0.0046102935 -2.027029985 -0.5924234614 0 0.6475797906 -2.2092209765 0.1034747318 0 -1.5936940777 1.5070897784 -1.1608947346 0 -1.4128944005 2.3429040563 -0.7152067796 0 2.1822708708 0.5697246267 0.6024021815 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:.6853,.3175,-1.5008;.8147,.4159,1.7998;1.1138,.3658,-2.3621;-.6825,1.098,-1.3464;.3085,-1.1504,-1.0009;1.6543,.4762,-.26;-2.0116,-.5534,.6942;-1.9821,.2166,.0864;.0664,.3397,2.4296;-.6855,.0459,1.8778;-1.3874,-1.1856,.2779;2.6951,-.2439,.674;.0046,-2.027,-.5924;.6476,-2.2092,.1035;-1.5937,1.5071,-1.1609;-1.4129,2.3429,-.7152;2.1823,.5697,.6024; 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/ CONF1 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 30 289.7306359764 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) -0.0147490563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.304602 0.000000 0.963211 4.172961 0.000000 1.582361 3.550448 2.189568 0.000000 1.595748 3.248622 2.190869 2.481201 0.000000 1.582302 2.225177 2.173310 2.650936 2.237408 0.000000 3.584661 3.185859 4.466972 2.942393 2.934756 3.925483 0.000000 3.105530 3.285987 3.949883 2.125690 2.880589 3.662070 0.981487 0.000000 3.978883 0.980980 4.904911 3.923555 3.748018 3.126326 2.850868 3.114886 0.000000 3.656181 1.547074 4.616968 3.391522 3.272041 3.198418 1.875802 2.218031 0.977847 0.000000 3.117522 3.119284 3.953728 2.889633 2.124272 3.507513 0.981200 1.535190 3.011647 2.137527 0.000000 3.014004 2.288880 3.477126 4.158268 3.053377 1.572998 4.716956 4.736473 3.214505 3.600259 4.208374 0.000000 2.604835 3.513799 3.176071 3.287271 1.013781 3.016328 2.809319 3.072774 3.839021 3.297796 1.844724 3.467301 0.000000 2.993198 3.129951 3.595403 3.848209 1.567118 2.890878 3.187810 3.577776 3.499405 3.164029 2.284547 2.894878 0.964820 0.000000 2.593173 3.969494 3.174234 1.015918 3.271995 3.524724 2.803862 1.836229 4.124376 3.491919 3.059970 4.982667 3.920171 4.520277 0.000000 3.020251 3.873105 3.606278 1.575377 3.904834 3.619293 3.276190 2.342537 4.011360 3.539619 3.665710 5.049506 4.595728 5.063362 0.964319 0.000000 2.593809 1.824248 3.157776 3.504833 3.006735 1.015483 4.342642 4.211075 2.805092 3.182010 3.991094 0.964465 3.593459 3.213525 4.271508 4.219653 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:-.0198,-1.7487,.0676;-1.4939,1.145,.6792;-.0476,-2.7085,-.0082;1.2234,-1.1351,.8304;-.0117,-.9493,-1.3135;-1.3976,-1.0651,.4393;1.4413,1.4724,-.5153;1.7325,.8139,.1517;-1.0829,2.0357,.6841;-.1985,1.8963,.2909;.9932,.9182,-1.1897;-2.7895,-.5722,-.103;.019,-.3399,-2.1231;-.8673,.0369,-2.1802;2.0078,-.6377,1.242;1.7317,-.4235,2.1407;-2.2248,-.5264,.6775; 1.6300322 1.4562107 1.2710921 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= 1.99D-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 -458.406549312329 -458.418232774448 -0.011683462119 -458.418292971564 -0.000060197116 -458.418306010689 -0.000013039126 -458.418313021164 -0.000007010475 -458.418313071580 -0.000000050415 -458.418313075180 -0.000000003601 -458.418313075743 -0.000000000562 -458.418313075741 0.000000000002 -458.418313076 9 4.568033467565e+02 -1.674885379970e+03 4.699415213856e+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. PT458.800S Tue Jul 18 13:26:54 2023 -19.10539 -19.10473 -19.10409 -19.10393 -19.09856 -19.05622 -1.00316 -0.99175 -0.98775 -0.98540 -0.97602 -0.90931 -0.51643 -0.51403 -0.51104 -0.50761 -0.50551 -0.42078 -0.40363 -0.39401 -0.39247 -0.37780 -0.36096 -0.31115 -0.30928 -0.30694 -0.30375 -0.30344 -0.26910 -0.26639 0.01474 0.05558 0.06795 0.07372 0.09632 0.10953 0.12139 0.12565 0.13311 0.15163 0.15560 0.16651 0.17139 0.17872 0.18573 0.19147 0.20335 0.20864 0.22303 0.22757 0.24004 0.24902 0.25975 0.26348 0.26511 0.27362 0.28214 0.28841 0.31563 0.32605 0.36138 0.37169 0.40746 0.43687 0.45023 0.48843 0.49910 0.51166 0.52373 0.52961 0.54636 0.55593 0.57603 0.58672 0.58857 0.61219 0.61781 0.62461 0.64689 0.65479 0.66328 0.70709 0.71867 0.72937 0.74269 0.75966 0.77208 0.79174 0.80227 0.82004 0.83724 0.86346 0.86922 0.87839 0.89333 0.90384 0.92974 0.93703 0.94012 0.95028 0.95872 0.96713 0.97825 0.99066 0.99640 1.01267 1.02317 1.03172 1.03889 1.04544 1.05540 1.06779 1.07661 1.08121 1.09971 1.12767 1.15282 1.16177 1.16734 1.17937 1.19779 1.20039 1.21450 1.22197 1.24560 1.26761 1.31072 1.32251 1.32998 1.35764 1.37773 1.38327 1.39680 1.43614 1.45821 1.47223 1.48832 1.51197 1.54291 1.55302 1.57436 1.58708 1.59566 1.61315 1.63445 1.64090 1.67103 1.69707 1.71701 1.72402 1.76436 1.86899 1.90465 1.94677 2.00491 2.03812 2.17008 2.20171 2.22741 2.26078 2.27380 2.37806 2.47614 2.71385 2.72193 2.72942 2.76580 2.76782 2.78791 2.82603 2.83734 2.88639 2.91659 2.92889 3.10156 3.11896 3.13755 3.16459 3.17165 3.20800 3.21497 3.25594 3.27600 3.29574 3.30101 3.31525 3.35415 3.37300 3.39347 3.40850 3.42235 3.45125 3.45465 3.47098 3.48996 3.49248 3.50475 3.54669 3.55912 3.56546 3.59163 3.62084 3.67482 3.70457 3.79950 3.88208 3.90615 3.95621 3.96831 4.03375 4.04785 4.07449 4.09312 4.11385 4.14075 4.15591 4.16681 4.19248 4.21092 4.24794 4.25007 4.28511 4.34944 4.35857 4.38598 4.39665 4.65740 4.67140 4.68007 4.75598 4.77856 4.78808 4.88092 4.90593 4.92717 4.93894 4.95220 5.01369 5.02244 5.03000 5.03735 5.05694 5.06972 5.13730 5.15103 5.17256 5.20669 5.21663 5.23249 5.24072 5.25312 5.26748 5.28506 5.31044 5.31815 5.32345 5.33965 5.34642 5.36009 5.36649 5.39078 5.41487 5.42909 5.45153 5.47078 5.47331 5.50868 5.53772 5.56986 5.59327 5.59770 5.60509 5.61415 5.61901 5.63113 5.63947 5.65178 5.68832 5.72301 5.73202 5.77588 5.84747 5.90287 5.91467 5.94087 5.98384 6.85037 6.87638 6.91087 6.97162 6.99287 6.99890 7.02276 7.06128 7.07783 7.10214 7.16608 14.34435 14.35830 14.36800 14.37969 14.38097 14.38895 14.38933 14.40082 14.40422 14.40620 14.43055 14.45381 14.45979 14.46368 14.47430 14.48793 14.50401 14.54705 14.60066 14.65999 14.67920 14.68383 14.68926 14.71147 14.94785 15.04019 15.04439 15.05158 15.09131 15.09268 50.03315 50.03969 50.04691 50.05098 50.07160 50.13250 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 -1.187184 0.445244 0.259852 0.551648 0.548039 0.545268 -0.842877 0.424838 -0.888081 0.431247 0.415768 0.279121 -0.842131 0.282337 -0.862340 0.280788 -0.841536 -1.00000 -2.6587 -3.5149 -0.8526 4.4889 -56.3674 -59.1372 -49.5377 3.5342 11.6114 -1.7354 -1.3533 -4.1231 5.4765 3.5342 11.6114 -1.7354 -30.7965 -47.0584 25.1248 3.5357 -6.1428 -22.4500 1.5464 3.9636 -8.6278 7.3546 -611.0200 -515.5680 -376.0487 13.8933 36.1170 25.3773 -11.4719 49.8946 -26.3208 -220.2156 -159.7816 -158.6221 21.8452 17.7105 1.9668 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4183131 RMSD=5.146e-09 Dipole=1.5236854,-0.2407201,-0.8599083 Quadrupole=0.299853,5.6576394,-5.9574924,-6.9492865,-2.1183352,-3.1643613 PG=C01 [X(H11O6)] 0 0.6853099288 0.3174788407 -1.5007683457 0 0.8146599422 0.415857153 1.7998353321 0 1.1137549509 0.3657709921 -2.3620919773 0 -0.6824999746 1.0979526466 -1.3464225655 0 0.3084843278 -1.1503674705 -1.0009271424 0 1.6542806445 0.4762281832 -0.2599722289 0 -2.0116226501 -0.5533821326 0.6942148723 0 -1.9821235433 0.2166490363 0.0863512869 0 0.066400118 0.3397205401 2.4296221496 0 -0.6855105565 0.0459275195 1.8778064185 0 -1.3873610737 -1.1856256256 0.2778986362 0 2.6951289909 -0.243934466 0.6740109223 0 0.0046102935 -2.027029985 -0.5924234614 0 0.6475797906 -2.2092209765 0.1034747318 0 -1.5936940777 1.5070897784 -1.1608947346 0 -1.4128944005 2.3429040563 -0.7152067796 0 2.1822708708 0.5697246267 0.6024021815