Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization acidity/ CONF47 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:.6342,.3622,-.5796;.7868,1.3979,.7493;.9625,.7871,-1.3782;-.8839,.9546,-.5646;.1834,-1.1086,-.9465;2.1539,-.1336,.0023;-2.5482,-1.349,.2626;-2.4445,-.4037,.0584;.8207,1.9676,1.5593;.4592,1.4073,2.2507;-1.759,-1.7384,-.1503;3.1406,.2575,1.1038;-.1464,-2.0446,-1.1308;-.5658,-1.9865,-1.9937;-1.8281,1.2848,-.5022;-1.8258,1.8307,.2893;3.0407,-.363,.3775; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187264/Gau-23879.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187264/" 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/ CONF47 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 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.6917 0.9624 1.6297 1.5814 1.7012 0.9908 1.0022 1.0094 0.9898 0.9727 0.9721 1.8828 0.9606 1.912 0.9604 0.9612 0.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 11 14 14 8 16 16 12 110.5332 81.6203 141.0178 80.1606 99.4902 108.3828 96.1867 94.2824 159.2259 93.613 102.3336 103.8946 91.9117 104.4973 94.7404 91.8096 103.6489 105.356 103.3054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 15 13 9 15 13 17 15 13 12 7 7 10 5 2 12 7 7 10 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.7042 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 177.1826 176.5692 176.7475 165.6893 169.3259 183.93 177.5636 181.456 182.529 179.6765 190.5027 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 8 8 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 15 10 10 10 10 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 16 179.859 83.2751 -2.4728 -87.1514 49.2188 144.0771 -133.1355 -38.2772 -31.8004 63.0578 128.8011 -136.3406 -110.4197 -4.6551 140.2139 -114.0214 30.6659 136.4305 -78.9337 26.8309 -2.7048 107.0457 -29.016 -143.8044 26.1557 -78.2433 -22.6173 -126.0385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 277.8036221777 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 50 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00036 0.00038 0.00172 0.00397 0.00436 0.00551 0.00807 0.01189 0.01400 0.01635 0.01916 0.02159 0.02234 0.02435 0.02575 0.03291 0.04025 0.04361 0.04641 0.05076 0.06315 0.06779 0.06912 0.07477 0.07722 0.08125 0.08682 0.09069 0.09469 0.10396 0.13371 0.16038 0.20045 0.42002 0.45999 0.48716 0.49145 0.51330 0.52032 0.54953 0.55247 0.55316 0.55479 0.57072 -4.24501664e-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 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.19506 1.82282 3.09759 3.10081 3.18540 1.88498 1.90265 1.90302 1.88631 1.85019 1.85031 3.49336 1.82209 3.49910 1.82193 1.82248 1.82268 1.85215 1.43411 2.55088 1.40124 1.86004 1.87104 1.84230 1.63863 2.55794 1.48874 1.78543 1.82439 1.68193 1.83696 1.91775 1.67935 1.83158 1.98046 1.82479 3.14799 3.10760 3.09557 3.14262 2.91192 2.93100 3.16284 3.13557 3.20531 3.12430 3.10224 3.20047 -1.84152 2.60984 1.12785 -0.03507 1.26143 -3.05552 -2.04611 -0.07986 -0.14931 1.81693 2.40795 -1.90899 -2.36302 -0.33822 2.09345 -2.16495 0.18972 2.21452 -1.31632 0.70847 -0.20169 1.61585 -1.24384 -2.80841 0.07501 -1.79652 -0.14372 -2.02168 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00008 -0.00011 -0.00004 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00012 0.00000 0.00007 0.00001 0.00000 0.00000 0.00001 -0.00017 -0.00020 0.00005 0.00009 0.00020 -0.00011 0.00002 -0.00002 -0.00002 -0.00000 -0.00002 0.00016 -0.00004 0.00024 0.00014 -0.00001 0.00018 -0.00001 0.00006 -0.00005 0.00003 -0.00012 0.00004 -0.00017 -0.00010 -0.00007 0.00008 -0.00005 -0.00012 -0.00017 -0.00055 -0.00061 -0.00042 -0.00064 0.00061 0.00094 0.00069 0.00103 0.00084 0.00117 0.00081 0.00115 -0.00057 -0.00035 -0.00053 -0.00031 -0.00076 -0.00054 -0.00072 -0.00050 0.00143 0.00145 0.00170 0.00166 -0.00091 -0.00097 0.00072 0.00062 0.00017 -0.00000 -0.00005 -0.00011 -0.00010 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00044 0.00001 0.00021 0.00000 0.00000 0.00000 -0.00013 -0.00018 -0.00000 0.00010 0.00019 0.00014 -0.00002 -0.00002 -0.00020 -0.00003 0.00002 -0.00006 0.00012 -0.00003 -0.00000 0.00003 -0.00004 0.00025 -0.00004 -0.00007 0.00004 0.00001 0.00011 -0.00010 -0.00011 0.00007 0.00017 -0.00008 0.00016 0.00005 0.00003 -0.00053 -0.00069 -0.00042 -0.00052 -0.00039 -0.00036 -0.00027 -0.00024 -0.00005 -0.00002 -0.00024 -0.00022 0.00005 0.00034 0.00023 0.00052 0.00006 0.00036 0.00014 0.00043 0.00036 0.00027 0.00033 0.00041 0.00019 0.00018 -0.00021 -0.00022 0.00024 -0.00000 -0.00013 -0.00021 -0.00013 -0.00001 0.00004 0.00004 0.00004 -0.00005 -0.00003 0.00055 0.00001 0.00028 0.00001 0.00000 0.00001 -0.00011 -0.00035 -0.00021 0.00015 0.00029 0.00034 -0.00012 -0.00000 -0.00022 -0.00005 0.00002 -0.00008 0.00028 -0.00007 0.00024 0.00017 -0.00005 0.00043 -0.00006 -0.00001 -0.00001 0.00004 -0.00001 -0.00005 -0.00029 -0.00004 0.00010 -0.00000 0.00011 -0.00008 -0.00014 -0.00108 -0.00130 -0.00084 -0.00116 0.00022 0.00058 0.00042 0.00078 0.00079 0.00115 0.00057 0.00093 -0.00052 -0.00000 -0.00030 0.00022 -0.00069 -0.00018 -0.00058 -0.00007 0.00179 0.00172 0.00203 0.00207 -0.00072 -0.00079 0.00051 0.00040 3.19529 1.82282 3.09746 3.10060 3.18527 1.88497 1.90269 1.90306 1.88636 1.85014 1.85028 3.49391 1.82210 3.49937 1.82194 1.82248 1.82268 1.85204 1.43376 2.55067 1.40139 1.86033 1.87138 1.84218 1.63863 2.55772 1.48869 1.78545 1.82431 1.68221 1.83689 1.91799 1.67952 1.83153 1.98088 1.82473 3.14798 3.10759 3.09561 3.14262 2.91186 2.93072 3.16280 3.13567 3.20531 3.12441 3.10217 3.20032 -1.84260 2.60854 1.12700 -0.03622 1.26164 -3.05494 -2.04568 -0.07908 -0.14853 1.81808 2.40852 -1.90806 -2.36353 -0.33823 2.09315 -2.16473 0.18903 2.21434 -1.31690 0.70841 -0.19991 1.61758 -1.24180 -2.80634 0.07429 -1.79731 -0.14322 -2.02128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001299 0.000510 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.046799e-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 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.6908 0.9646 1.6392 1.6409 1.6856 0.9975 1.0068 1.007 0.9982 0.9791 0.9791 1.8486 0.9642 1.8516 0.9641 0.9644 0.9645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 11 14 14 8 16 16 12 106.1203 82.1684 146.1544 80.2851 106.5727 107.2025 105.5563 93.8867 146.559 85.2986 102.2975 104.5297 96.3677 105.2499 109.8791 96.2195 104.9419 113.4718 104.5527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 1 7 7 1 1 1 1 7 2 4 5 6 8 11 2 4 5 6 8 9 15 13 17 15 13 9 15 13 17 15 12 7 7 10 5 2 12 7 7 10 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.3667 -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 = 0.0 178.0522 177.363 180.059 166.8407 167.934 181.2171 179.6548 183.6508 179.0091 177.7453 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 8 8 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 10 10 10 10 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 -105.5113 149.5329 64.6208 -2.0092 72.2744 -175.0681 -117.2333 -4.5758 -8.5551 104.1024 137.9652 -109.3773 -135.3908 -19.3787 119.9456 -124.0422 10.8703 126.8824 -75.4196 40.5925 -11.5561 92.5816 -71.2665 -160.9099 4.2977 -102.9332 -8.2348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0137647263 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:.6342,.3622,-.5796;.7868,1.3979,.7493;.9625,.7871,-1.3782;-.8839,.9546,-.5646;.1834,-1.1086,-.9465;2.1539,-.1336,.0023;-2.5482,-1.349,.2626;-2.4445,-.4037,.0584;.8207,1.9676,1.5593;.4592,1.4073,2.2507;-1.759,-1.7384,-.1503;3.1406,.2575,1.1038;-.1464,-2.0446,-1.1308;-.5658,-1.9865,-1.9937;-1.8281,1.2848,-.5022;-1.8258,1.8307,.2894;3.0407,-.363,.3776; 0.000000 1.691747 0.000000 0.962376 2.220425 0.000000 1.629699 2.171255 2.024666 0.000000 1.581430 3.085822 2.094520 2.354089 0.000000 1.701158 2.184571 2.042786 3.276297 2.394562 0.000000 3.710096 4.347952 4.424925 2.959836 2.996841 4.863631 0.000000 3.236022 3.763581 3.884502 2.160664 2.900409 4.606695 0.972663 0.000000 2.680851 0.990837 3.168988 2.905649 4.018456 2.935411 4.902124 4.305490 0.000000 3.022158 1.536738 3.715766 3.151964 4.077719 3.209628 4.538096 4.064160 0.960572 0.000000 3.213063 4.138434 3.910525 2.861751 2.191635 4.231958 0.972089 1.514912 4.828230 4.536573 0.000000 3.021039 2.639369 3.344366 4.412056 3.849019 1.529605 5.970833 5.720431 2.917848 3.134866 5.437103 0.000000 2.589550 4.031949 3.051161 3.140080 1.009409 3.198030 2.862527 3.064030 4.926436 4.870014 1.911960 4.593173 0.000000 2.992618 4.561535 3.226032 3.285356 1.558385 3.848905 3.070328 3.200905 5.493698 5.530205 2.209804 5.326067 0.961192 0.000000 2.630639 2.901263 2.966933 1.002211 3.157772 4.257124 2.835464 1.882783 3.425277 3.581281 3.044316 5.321922 3.782617 3.810364 0.000000 2.993872 2.687911 3.412409 1.543988 3.768736 4.447370 3.260798 2.329893 2.938630 3.040958 3.596656 5.272897 4.455939 4.622839 0.961590 0.000000 2.689420 2.884196 2.953662 4.245712 3.236205 0.989806 5.676321 5.494582 3.428756 3.647816 5.020629 0.960423 3.906415 4.611382 5.214809 5.338776 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:.5665,-.1398,-.717;1.3316,1.1715,.0293;.8176,-.194,-1.6445;-.6488,.9401,-.8303;-.3876,-1.3571,-.3868;1.9499,-.9193,-.1067;-2.7063,-.093,1.0299;-2.3657,.598,.4361;1.7243,1.9406,.5151;1.3762,1.8527,1.4061;-2.1925,-.8722,.758;3.234,-.5532,.6395;-1.023,-2.0977,-.1286;-1.5901,-2.2069,-.897;-1.4043,1.5985,-.8366;-1.0523,2.3524,-.3546;2.7838,-1.3101,.2562; 1.8761143 1.1887737 0.8488129 -19.10597 -19.10355 -19.10293 -19.10251 -19.10133 -19.06096 -1.00326 -0.99502 -0.99181 -0.98941 -0.98414 -0.91702 -0.51661 -0.51537 -0.51165 -0.50932 -0.50255 -0.42055 -0.40170 -0.39477 -0.39242 -0.38071 -0.37015 -0.31063 -0.30832 -0.30718 -0.30624 -0.30516 -0.27119 -0.27041 0.01388 0.05407 0.05988 0.08261 0.09100 0.10561 0.11517 0.12773 0.13130 0.15380 0.15452 0.16526 0.16794 0.17167 0.18198 0.18525 0.19522 0.21550 0.22167 0.23477 0.23769 0.24040 0.25109 0.25328 0.26008 0.27901 0.28595 0.30130 0.31759 0.32601 0.35986 0.37499 0.40029 0.43571 0.46752 0.51238 0.52271 0.53673 0.54698 0.55450 0.58687 0.60982 0.61594 0.62525 0.65241 0.67267 0.93790 0.95873 0.96351 0.97391 0.98231 0.99013 0.99803 1.00813 1.02022 1.04100 1.04562 1.05476 1.06912 1.07851 1.09167 1.12070 1.20617 1.21250 1.23816 1.27200 1.28540 1.29404 1.30952 1.32520 1.32865 1.33239 1.35923 1.37761 1.38996 1.40976 1.44403 1.48943 1.49754 1.51554 1.54082 1.55299 1.56178 1.59171 1.62514 1.64164 1.65813 1.72029 1.72310 1.76036 1.77847 1.80533 1.85832 2.05469 2.06168 2.07084 2.08335 2.09149 2.28757 2.34821 2.44436 2.48051 2.50347 2.51173 2.54539 2.56754 2.60044 2.63798 2.69358 2.75027 2.76560 2.77609 2.80041 2.91481 2.94399 3.08136 3.10677 3.11287 3.11910 3.12568 3.13657 3.14910 3.15436 3.16150 3.16536 3.20092 3.22908 3.24607 3.32798 3.33960 3.34812 3.36790 3.39595 3.66807 3.69027 3.71921 3.75366 3.78658 3.89892 3.92099 3.92692 3.95263 3.96821 3.98723 4.95494 4.95641 4.98683 5.02678 5.05256 5.20928 5.25845 5.33541 5.34744 5.35792 5.39844 5.44337 5.60546 5.65366 5.69314 5.71450 5.72994 5.76295 49.88903 49.89960 49.91680 49.92521 49.94009 50.03070 1-A. 0.6242 2.4360 -1.8936 3.1479 -75.5130 -60.7468 -42.6523 5.4450 7.1183 9.1454 -15.8756 -1.1094 16.9851 5.4450 7.1183 9.1454 22.7045 19.8221 -5.7764 -36.0709 4.9602 -17.6931 19.6460 -2.4982 -1.5838 -9.2174 -1205.9511 -656.1448 -155.9725 66.8261 89.7857 -13.0477 35.4899 19.3338 26.3408 -338.1650 -212.6495 -115.7040 22.2244 -4.1306 24.1799 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:.5429,.4721,-.5263;.8082,1.6124,.6935;.8453,.8813,-1.3458;-1.0137,.9408,-.3163;.1452,-1.0807,-.8772;1.9214,-.1877,.1849;-2.7944,-1.4915,-.2983;-2.6448,-.5289,-.1997;.9483,2.2762,1.4247;1.7157,1.9468,1.9067;-1.9101,-1.8133,-.5687;3.0541,.0999,1.2065;-.1293,-2.0385,-1.0231;-.0491,-2.1835,-1.9732;-1.9787,1.1954,-.1831;-2.0085,1.6104,.6871;2.7277,-.5885,.6158; 0.000000 1.690751 0.000000 0.964595 2.166733 0.000000 1.639174 2.188663 2.125869 0.000000 1.640879 3.187397 2.135216 2.396668 0.000000 1.685642 2.176735 2.154982 3.184269 2.253988 0.000000 3.878888 4.857678 4.469356 3.014514 3.024132 4.916558 0.000000 3.357202 4.160170 3.934916 2.198717 2.923672 4.595122 0.979077 0.000000 2.688088 0.997490 3.103618 2.943492 4.148832 2.924888 5.583244 4.839276 0.000000 3.077332 1.551538 3.531594 3.661097 4.402574 2.750127 6.084841 5.438823 0.964206 0.000000 3.352992 4.551729 3.931595 2.907315 2.203705 4.229796 0.979141 1.525015 5.372968 5.780386 0.000000 3.073685 2.755882 3.464713 4.424191 3.768004 1.552276 6.245230 5.903516 3.036172 2.385944 5.608541 0.000000 2.646137 4.141871 3.095075 3.187185 1.007034 3.015010 2.815607 3.047126 5.076449 5.279303 1.851643 4.436056 0.000000 3.081593 4.717542 3.253712 3.665645 1.566882 3.538859 3.289540 3.552581 5.694727 5.935312 2.360744 4.995483 0.964413 0.000000 2.645644 2.951137 3.070074 1.006840 3.189525 4.154390 2.810333 1.848605 3.510077 4.310501 3.034099 5.334821 3.818907 4.283054 0.000000 3.045986 2.816789 3.578903 1.563589 3.785162 4.350839 3.348164 2.401662 3.119377 3.933283 3.648081 5.308683 4.446457 5.030907 0.964520 0.000000 2.683743 2.921367 3.090579 4.147960 3.023331 0.998194 5.669637 5.434412 3.468039 3.019713 4.940886 0.964122 3.598729 4.117919 5.096110 5.222281 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:.5712,-.0547,-.7407;1.6508,1.0728,-.0912;.7506,-.0824,-1.688;-.4969,1.1657,-.5025;-.5289,-1.2294,-.4206;1.6888,-1.103,-.0381;-3.0351,.0532,.6838;-2.4724,.7988,.3903;2.2734,1.7419,.3083;2.9379,1.2121,.764;-2.4979,-.7255,.4311;3.0899,-1.165,.6271;-1.2108,-1.9209,-.1544;-1.4942,-2.3291,-.981;-1.1732,1.8934,-.3386;-.7577,2.4784,.3059;2.3407,-1.7245,.392; 1.9316632 1.1572371 0.7869558 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= 5.62D-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 2.45589147e-01 9.58377068e-01 -7.44983996e-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 0.001744909 0.001173961 -0.000483689 -0.000819787 -0.002238177 -0.003496308 0.001069733 0.001212452 -0.002305025 0.002446432 -0.001971561 0.000385150 0.000602607 0.002097503 0.000506239 -0.004837510 0.000812153 -0.001314893 -0.004281964 -0.002881161 0.002811485 0.000440608 0.004870420 -0.001050830 0.001711298 0.004114060 0.001136577 -0.001265396 -0.001482365 0.003347560 0.004103097 -0.002061963 -0.001858425 0.001426235 0.002245547 0.003409311 -0.000705943 -0.003592485 0.002416906 -0.000957902 -0.000754479 -0.003507385 -0.003432530 -0.000569178 -0.001407010 -0.000885398 0.002622504 0.002411436 0.003641510 -0.003597232 -0.001001098 0.004870420 0.002417545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400155791389 -458.400158344027 -0.000002552638 -458.400158361406 -0.000000017379 -458.400158366793 -0.000000005387 -458.400158370389 -0.000000003596 -458.400158370431 -0.000000000042 -458.400158370450 -0.000000000019 -458.400158370 7 4.568366945129e+02 -1.645547983817e+03 4.550563453173e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9603.300S Tue Jul 18 13:28:22 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 -1.148275 0.411074 0.275757 0.450963 0.461262 0.439474 -0.775978 0.383903 -0.742285 0.296618 0.371087 0.308410 -0.787973 0.299295 -0.785643 0.311792 -0.769480 -1.00000 -19.10707 -19.10693 -19.10365 -19.10292 -19.09872 -19.06138 -1.00108 -0.99238 -0.99176 -0.98667 -0.98073 -0.91499 -0.51849 -0.51659 -0.51381 -0.50779 -0.49982 -0.41948 -0.40527 -0.39103 -0.38825 -0.37645 -0.36875 -0.31144 -0.30904 -0.30835 -0.30549 -0.30274 -0.27141 -0.27018 0.01407 0.04897 0.06067 0.08382 0.09721 0.10751 0.11355 0.13024 0.13393 0.15037 0.15196 0.16550 0.16864 0.17518 0.18084 0.18623 0.20102 0.21685 0.21860 0.22748 0.23770 0.24670 0.26059 0.26246 0.26366 0.27779 0.28364 0.29769 0.31380 0.31699 0.32142 0.32792 0.37274 0.40085 0.46663 0.51053 0.52416 0.52674 0.54938 0.56340 0.58021 0.59764 0.60997 0.63024 0.63846 0.64611 0.93559 0.95516 0.96224 0.96367 0.98432 0.99150 0.99619 1.01496 1.01847 1.02678 1.03928 1.05646 1.07040 1.07610 1.10372 1.12668 1.19892 1.20916 1.23818 1.25313 1.28292 1.28897 1.29871 1.32415 1.32975 1.34569 1.36941 1.37367 1.37818 1.41847 1.46541 1.47838 1.49617 1.51135 1.51807 1.54238 1.55222 1.59857 1.61570 1.62585 1.66393 1.68399 1.72891 1.75103 1.76665 1.80812 1.86305 2.05247 2.05358 2.06776 2.08506 2.08688 2.27965 2.33523 2.43336 2.47912 2.49252 2.51553 2.55230 2.56734 2.59656 2.61488 2.68619 2.76360 2.76431 2.78354 2.79570 2.88687 2.93048 3.07341 3.08794 3.09133 3.10773 3.12436 3.13485 3.14024 3.15594 3.15779 3.16280 3.19335 3.21089 3.21600 3.31532 3.32496 3.33795 3.34583 3.37961 3.68191 3.69317 3.71838 3.72993 3.74161 3.89133 3.90679 3.92313 3.93320 3.95560 3.97611 4.95275 4.95541 4.95804 5.01539 5.03770 5.22036 5.22491 5.33823 5.34354 5.34950 5.39099 5.41817 5.60741 5.62938 5.67557 5.69007 5.72106 5.72709 49.87943 49.88660 49.90792 49.91477 49.93003 50.02215 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 -1.128775 0.410243 0.281008 0.432498 0.438570 0.421888 -0.788926 0.381815 -0.756407 0.305399 0.388831 0.305603 -0.773068 0.304989 -0.773346 0.311538 -0.761860 -1.00000 1.72604840e+00 1.20996738e-01 -9.98999056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3872 0.3075 -2.5392 5.0783 -68.3289 -63.1291 -41.9322 4.0616 7.8508 9.4181 -10.5322 -5.3324 15.8645 4.0616 7.8508 9.4181 102.0632 7.7013 -12.3324 -39.2996 -9.1978 -8.6405 9.3135 -4.9644 -6.1232 -7.8925 -1211.4178 -682.8607 -102.8133 21.1824 123.2545 18.3911 57.3790 11.2921 13.2550 -361.7153 -201.0769 -117.6367 21.9379 -4.4180 12.8745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4001584 1.691E-9 9.831E-6 -9.466424,-6.518068,15.984492,-0.7816149,-2.0185915,1.343916 C01[X(H11O6)] 1.5562853 1.2017774 -0.3543863 0.000004203 -0.000018911 -0.000015879 0.000006472 0.000000789 0.000017210 0.000014774 0.000006924 0.000010516 -0.000001257 0.000002738 0.000002312 0.000006241 0.000006384 -0.000000020 -0.000011289 0.000004903 -0.000002394 0.000006449 0.000018327 -0.000013470 -0.000009740 -0.000027905 -0.000014207 -0.000014176 0.000010102 0.000003817 0.000003068 -0.000014364 0.000005915 -0.000012359 -0.000000826 -0.000006379 -0.000005065 -0.000003556 0.000013374 -0.000005214 0.000002853 0.000001801 0.000003939 0.000004611 -0.000003801 0.000002672 0.000011687 -0.000001694 0.000005757 0.000009831 -0.000006788 0.000005524 -0.000013587 0.000009685 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:.5429,.4721,-.5263;.8082,1.6124,.6935;.8453,.8813,-1.3458;-1.0137,.9408,-.3163;.1452,-1.0807,-.8772;1.9214,-.1877,.1849;-2.7944,-1.4915,-.2983;-2.6448,-.5289,-.1997;.9483,2.2762,1.4247;1.7157,1.9468,1.9067;-1.9101,-1.8133,-.5687;3.0541,.0999,1.2065;-.1293,-2.0385,-1.0231;-.0491,-2.1835,-1.9732;-1.9787,1.1954,-.1831;-2.0085,1.6104,.6871;2.7277,-.5885,.6157; Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization acidity/ CONF47 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:.5429,.4721,-.5263;.8082,1.6124,.6935;.8453,.8813,-1.3458;-1.0137,.9408,-.3163;.1452,-1.0807,-.8772;1.9214,-.1877,.1849;-2.7944,-1.4915,-.2983;-2.6448,-.5289,-.1997;.9483,2.2762,1.4247;1.7157,1.9468,1.9067;-1.9101,-1.8133,-.5687;3.0541,.0999,1.2065;-.1293,-2.0385,-1.0231;-.0491,-2.1835,-1.9732;-1.9787,1.1954,-.1831;-2.0085,1.6104,.6871;2.7277,-.5885,.6158; Optimization acidity/ CONF47 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/CONF47/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.6908 0.9646 1.6392 1.6409 1.6856 0.9975 1.0068 1.007 0.9982 0.9791 0.9791 1.8486 0.9642 1.8516 0.9641 0.9644 0.9645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 11 14 14 8 16 16 12 106.1203 82.1684 146.1544 80.2851 106.5727 107.2025 105.5563 93.8867 146.559 85.2986 102.2975 104.5297 96.3677 105.2499 109.8791 96.2195 104.9419 113.4718 104.5527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 15 13 9 15 13 17 15 13 12 7 7 10 5 2 12 7 7 10 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.3667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0522 177.363 180.059 166.8407 167.934 181.2171 179.6548 183.6508 179.0091 177.7453 183.3733 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 8 8 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 15 10 10 10 10 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 16 -105.5113 149.5329 64.6208 -2.0092 72.2744 -175.0681 -117.2333 -4.5758 -8.5551 104.1024 137.9652 -109.3773 -135.3908 -19.3787 119.9456 -124.0422 10.8703 126.8824 -75.4196 40.5925 -11.5561 92.5816 -71.2665 -160.9099 4.2977 -102.9332 -8.2348 -115.8337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00020 0.00026 0.00093 0.00208 0.00219 0.00328 0.00382 0.00508 0.00685 0.00741 0.00811 0.00945 0.01017 0.01306 0.01442 0.01545 0.01729 0.01806 0.01856 0.01954 0.02061 0.02291 0.02567 0.02609 0.02788 0.02806 0.03480 0.07155 0.07775 0.08327 0.09558 0.12564 0.15463 0.37819 0.38005 0.41599 0.42773 0.45584 0.46567 0.52373 0.52821 0.52834 0.52924 0.53169 Angle between quadratic step and forces= 77.44 degrees. 1 2 3 0.00195103 0.00000681 0.00000000 0.00000572 0.00000079 0.00000079 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 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.19506 1.82282 3.09759 3.10081 3.18540 1.88498 1.90265 1.90302 1.88631 1.85019 1.85031 3.49336 1.82209 3.49910 1.82193 1.82248 1.82268 1.85215 1.43411 2.55088 1.40124 1.86004 1.87104 1.84230 1.63863 2.55794 1.48874 1.78543 1.82439 1.68193 1.83696 1.91775 1.67935 1.83158 1.98046 1.82479 3.14799 3.10760 3.09557 3.14262 2.91192 2.93100 3.16284 3.13557 3.20531 3.12430 3.10224 3.20047 -1.84152 2.60984 1.12785 -0.03507 1.26143 -3.05552 -2.04611 -0.07986 -0.14931 1.81693 2.40795 -1.90899 -2.36302 -0.33822 2.09345 -2.16495 0.18972 2.21452 -1.31632 0.70847 -0.20169 1.61585 -1.24384 -2.80841 0.07501 -1.79652 -0.14372 -2.02168 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00000 0.00086 -0.00060 -0.00026 -0.00005 -0.00013 0.00007 0.00008 -0.00014 0.00001 0.00181 0.00002 -0.00028 0.00001 -0.00000 0.00000 0.00044 -0.00064 -0.00199 0.00025 -0.00037 0.00173 -0.00146 -0.00055 0.00157 0.00072 -0.00004 -0.00008 0.00109 -0.00001 0.00018 0.00037 -0.00007 0.00166 -0.00003 0.00019 0.00027 -0.00023 0.00015 -0.00074 -0.00009 0.00011 0.00001 0.00043 0.00054 -0.00021 0.00014 0.00319 0.00380 0.00531 0.00169 -0.00133 -0.00071 0.00060 0.00122 0.00030 0.00092 0.00190 0.00252 0.00182 0.00375 0.00155 0.00347 -0.00006 0.00186 -0.00061 0.00131 0.00551 0.00622 0.00821 0.00823 -0.00065 -0.00112 0.00028 -0.00007 0.00047 -0.00000 0.00086 -0.00060 -0.00026 -0.00005 -0.00013 0.00007 0.00008 -0.00014 0.00001 0.00181 0.00002 -0.00028 0.00001 -0.00000 0.00000 0.00044 -0.00065 -0.00199 0.00026 -0.00037 0.00173 -0.00146 -0.00055 0.00157 0.00072 -0.00004 -0.00008 0.00110 -0.00001 0.00018 0.00037 -0.00007 0.00166 -0.00003 0.00019 0.00027 -0.00023 0.00015 -0.00074 -0.00009 0.00011 0.00001 0.00043 0.00053 -0.00021 0.00014 0.00319 0.00380 0.00531 0.00170 -0.00133 -0.00071 0.00060 0.00122 0.00030 0.00091 0.00190 0.00252 0.00182 0.00375 0.00155 0.00347 -0.00006 0.00186 -0.00061 0.00131 0.00551 0.00622 0.00821 0.00823 -0.00065 -0.00112 0.00028 -0.00007 3.19553 1.82282 3.09845 3.10021 3.18515 1.88493 1.90252 1.90309 1.88639 1.85005 1.85032 3.49517 1.82210 3.49882 1.82193 1.82247 1.82268 1.85259 1.43346 2.54888 1.40150 1.85967 1.87277 1.84084 1.63808 2.55951 1.48946 1.78539 1.82431 1.68303 1.83694 1.91793 1.67971 1.83152 1.98211 1.82476 3.14818 3.10787 3.09534 3.14277 2.91117 2.93091 3.16295 3.13557 3.20574 3.12483 3.10203 3.20061 -1.83833 2.61364 1.13316 -0.03337 1.26010 -3.05622 -2.04550 -0.07864 -0.14902 1.81784 2.40984 -1.90648 -2.36119 -0.33448 2.09499 -2.16147 0.18966 2.21638 -1.31694 0.70978 -0.19618 1.62207 -1.23562 -2.80017 0.07436 -1.79764 -0.14345 -2.02175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.007004 0.001951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.520726e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 275.2616890948 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) -0.0134451476 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.690751 0.000000 0.964595 2.166733 0.000000 1.639174 2.188663 2.125869 0.000000 1.640879 3.187397 2.135216 2.396668 0.000000 1.685642 2.176735 2.154982 3.184269 2.253988 0.000000 3.878888 4.857678 4.469356 3.014514 3.024132 4.916558 0.000000 3.357202 4.160170 3.934916 2.198717 2.923672 4.595122 0.979077 0.000000 2.688088 0.997490 3.103618 2.943492 4.148832 2.924888 5.583244 4.839276 0.000000 3.077332 1.551538 3.531594 3.661097 4.402574 2.750127 6.084841 5.438823 0.964206 0.000000 3.352992 4.551729 3.931595 2.907315 2.203705 4.229796 0.979141 1.525015 5.372968 5.780386 0.000000 3.073685 2.755882 3.464713 4.424191 3.768004 1.552276 6.245230 5.903516 3.036172 2.385944 5.608541 0.000000 2.646137 4.141871 3.095075 3.187185 1.007034 3.015010 2.815607 3.047126 5.076449 5.279303 1.851643 4.436056 0.000000 3.081593 4.717542 3.253712 3.665645 1.566882 3.538859 3.289540 3.552581 5.694727 5.935312 2.360744 4.995483 0.964413 0.000000 2.645644 2.951137 3.070074 1.006840 3.189525 4.154390 2.810333 1.848605 3.510077 4.310501 3.034099 5.334821 3.818907 4.283054 0.000000 3.045986 2.816789 3.578903 1.563589 3.785162 4.350839 3.348164 2.401662 3.119377 3.933283 3.648081 5.308683 4.446457 5.030907 0.964520 0.000000 2.683743 2.921367 3.090579 4.147960 3.023331 0.998194 5.669637 5.434412 3.468039 3.019713 4.940886 0.964122 3.598729 4.117919 5.096110 5.222281 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:.5712,-.0547,-.7407;1.6508,1.0728,-.0912;.7506,-.0824,-1.688;-.4969,1.1657,-.5025;-.5289,-1.2294,-.4206;1.6888,-1.103,-.0381;-3.0351,.0532,.6838;-2.4724,.7988,.3903;2.2734,1.7419,.3083;2.9379,1.2121,.764;-2.4979,-.7255,.4311;3.0899,-1.165,.6271;-1.2108,-1.9209,-.1544;-1.4942,-2.3291,-.981;-1.1732,1.8934,-.3386;-.7577,2.4784,.3059;2.3407,-1.7245,.392; 1.9316632 1.1572371 0.7869558 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= 5.62D-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 -458.400158370442 -458.400158370 1 4.568366898000e+02 -1.645547982989e+03 4.550563492030e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. 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= 3.01D+01 1.84D+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= 1.19D+00 1.65D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.84D-02 2.08D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 6.08D-05 1.28D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.39D-07 5.61D-05. 33 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.58D-10 1.47D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 8.44D-14 4.70D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 8.89D-17 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.062 0.467 72.259 1.407 1.272 65.400 66.168 0.830 66.214 2.019 1.603 60.244 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1184.500S Tue Jul 18 13:30:52 2023 -19.10707 -19.10693 -19.10365 -19.10292 -19.09872 -19.06138 -1.00108 -0.99238 -0.99176 -0.98667 -0.98073 -0.91499 -0.51849 -0.51659 -0.51381 -0.50779 -0.49982 -0.41948 -0.40527 -0.39103 -0.38825 -0.37645 -0.36875 -0.31144 -0.30904 -0.30835 -0.30549 -0.30274 -0.27141 -0.27018 0.01407 0.04897 0.06067 0.08382 0.09721 0.10751 0.11355 0.13024 0.13393 0.15037 0.15196 0.16550 0.16864 0.17518 0.18084 0.18623 0.20102 0.21685 0.21860 0.22748 0.23770 0.24670 0.26059 0.26246 0.26366 0.27779 0.28364 0.29769 0.31380 0.31699 0.32142 0.32792 0.37274 0.40085 0.46663 0.51053 0.52416 0.52674 0.54938 0.56340 0.58021 0.59764 0.60997 0.63024 0.63846 0.64611 0.93559 0.95516 0.96224 0.96367 0.98432 0.99150 0.99619 1.01496 1.01847 1.02678 1.03928 1.05646 1.07040 1.07610 1.10372 1.12668 1.19892 1.20916 1.23818 1.25313 1.28292 1.28897 1.29871 1.32415 1.32975 1.34569 1.36941 1.37367 1.37818 1.41847 1.46541 1.47838 1.49617 1.51135 1.51807 1.54238 1.55222 1.59857 1.61570 1.62585 1.66393 1.68399 1.72891 1.75103 1.76665 1.80812 1.86305 2.05247 2.05358 2.06776 2.08506 2.08688 2.27965 2.33523 2.43336 2.47912 2.49252 2.51553 2.55230 2.56734 2.59656 2.61488 2.68619 2.76360 2.76431 2.78354 2.79570 2.88687 2.93048 3.07341 3.08794 3.09133 3.10773 3.12436 3.13485 3.14024 3.15594 3.15779 3.16280 3.19335 3.21089 3.21600 3.31532 3.32496 3.33795 3.34583 3.37961 3.68191 3.69317 3.71838 3.72993 3.74161 3.89133 3.90679 3.92313 3.93320 3.95560 3.97611 4.95275 4.95541 4.95804 5.01539 5.03770 5.22036 5.22491 5.33823 5.34354 5.34950 5.39100 5.41817 5.60741 5.62938 5.67557 5.69007 5.72106 5.72709 49.87943 49.88660 49.90792 49.91477 49.93003 50.02215 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 -1.128775 0.410243 0.281008 0.432498 0.438570 0.421888 -0.788926 0.381815 -0.756407 0.305399 0.388831 0.305603 -0.773067 0.304989 -0.773346 0.311538 -0.761860 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.847767 -0.018280 -0.040765 -0.029508 -0.029310 -0.034369 -1.00000 1.72604825e+00 1.20996565e-01 -9.98998810e-01 7.30620632e+01 4.67463716e-01 7.22594070e+01 1.40737561e+00 1.27199822e+00 6.53996115e+01 -14.6759 -11.9530 -6.9008 -0.0003 0.0007 0.0012 22.1851 25.1706 53.7982 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 20.6218 23.3098 53.3174 69.3320 88.3291 94.3562 133.1306 158.8606 187.6303 193.8215 216.7098 239.7202 249.4882 256.4934 286.1321 289.1411 389.8290 432.7939 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0.112129e+01 0.049717 0.114478 20 0.108644e+01 0.036005 0.082904 21 0.106940e+01 0.029142 0.067101 22 0.106722e+01 0.028252 0.065054 23 0.106023e+01 0.025399 0.058483 24 0.105554e+01 0.023473 0.054049 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.654359e+06 5.815816 13.391411 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3872 0.3075 -2.5392 5.0783 -68.3289 -63.1291 -41.9322 4.0616 7.8508 9.4181 -10.5322 -5.3324 15.8645 4.0616 7.8508 9.4181 102.0632 7.7013 -12.3324 -39.2996 -9.1978 -8.6405 9.3135 -4.9643 -6.1232 -7.8925 -1211.4179 -682.8607 -102.8133 21.1824 123.2545 18.3911 57.3790 11.2921 13.2550 -361.7153 -201.0770 -117.6367 21.9379 -4.4180 12.8745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4001584 1.517E-9 9.834E-6 0.1307994 0.1459734 -458.254185 -458.2532408 -458.3125016 -9.4664233,-6.5180674,15.9844907,-0.781614,-2.0185919,1.3439159 C01 [X(H11O6)] 1.5562852 1.2017771 -0.3543861 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-0.1413532 0.0268868 0.4724313 0.3980914 0.0332096 -0.0236962 -0.0173386 0.2667597 -0.101313 -0.0480376 -0.0585527 0.3842439 -1.1481425 -0.0567019 -0.037573 -0.0928729 -1.3877709 -0.238002 -0.0057997 -0.1677647 -0.6871555 0.4123395 -0.0196177 0.0472034 -0.0324692 0.3771569 0.0640984 0.0232566 -0.004288 0.2570224 -1.3780829 0.1075315 0.1788638 0.1182167 -1.1388956 0.0325012 0.1768881 0.0384496 -0.6997454 0.3565355 -0.031285 -0.0756396 0.0027223 0.3981393 -0.0500017 -0.0097108 -0.0649616 0.288375 -1.2514071 0.1144555 -0.1558774 0.1424422 -0.7456292 0.2033239 -0.1771339 0.1889693 -0.9819164 72.1440113|-0.2966156|70.5179762|1.5482243|3.8520763|68.0590943 0.000004197 -0.000018899 -0.000015887 0.000006474 0.000000793 0.000017215 0.000014771 0.000006922 0.000010521 -0.000001229 0.000002727 0.000002307 0.000006236 0.000006358 -0.000000025 -0.000011271 0.000004897 -0.000002382 0.000006476 0.000018351 -0.000013472 -0.000009744 -0.000027947 -0.000014214 -0.000014171 0.000010099 0.000003819 0.000003062 -0.000014362 0.000005911 -0.000012391 -0.000000814 -0.000006367 -0.000005073 -0.000003567 0.000013364 -0.000005207 0.000002866 0.000001782 0.000003942 0.000004614 -0.000003783 0.000002653 0.000011695 -0.000001706 0.000005755 0.000009838 -0.000006771 0.000005518 -0.000013573 0.000009689 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:.5429,.4721,-.5263;.8082,1.6124,.6935;.8453,.8813,-1.3458;-1.0137,.9408,-.3163;.1452,-1.0807,-.8772;1.9214,-.1877,.1849;-2.7944,-1.4915,-.2983;-2.6448,-.5289,-.1997;.9483,2.2762,1.4247;1.7157,1.9468,1.9067;-1.9101,-1.8133,-.5687;3.0541,.0999,1.2065;-.1293,-2.0385,-1.0231;-.0491,-2.1835,-1.9732;-1.9787,1.1954,-.1831;-2.0085,1.6104,.6871;2.7277,-.5885,.6157; 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:.5429,.4721,-.5263;.8082,1.6124,.6935;.8453,.8813,-1.3458;-1.0137,.9408,-.3163;.1452,-1.0807,-.8772;1.9214,-.1877,.1849;-2.7944,-1.4915,-.2983;-2.6448,-.5289,-.1997;.9483,2.2762,1.4247;1.7157,1.9468,1.9067;-1.9101,-1.8133,-.5687;3.0541,.0999,1.2065;-.1293,-2.0385,-1.0231;-.0491,-2.1835,-1.9732;-1.9787,1.1954,-.1831;-2.0085,1.6104,.6871;2.7277,-.5885,.6158; 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/ CONF47 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 30 275.2616890948 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) -0.0134451476 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.690751 0.000000 0.964595 2.166733 0.000000 1.639174 2.188663 2.125869 0.000000 1.640879 3.187397 2.135216 2.396668 0.000000 1.685642 2.176735 2.154982 3.184269 2.253988 0.000000 3.878888 4.857678 4.469356 3.014514 3.024132 4.916558 0.000000 3.357202 4.160170 3.934916 2.198717 2.923672 4.595122 0.979077 0.000000 2.688088 0.997490 3.103618 2.943492 4.148832 2.924888 5.583244 4.839276 0.000000 3.077332 1.551538 3.531594 3.661097 4.402574 2.750127 6.084841 5.438823 0.964206 0.000000 3.352992 4.551729 3.931595 2.907315 2.203705 4.229796 0.979141 1.525015 5.372968 5.780386 0.000000 3.073685 2.755882 3.464713 4.424191 3.768004 1.552276 6.245230 5.903516 3.036172 2.385944 5.608541 0.000000 2.646137 4.141871 3.095075 3.187185 1.007034 3.015010 2.815607 3.047126 5.076449 5.279303 1.851643 4.436056 0.000000 3.081593 4.717542 3.253712 3.665645 1.566882 3.538859 3.289540 3.552581 5.694727 5.935312 2.360744 4.995483 0.964413 0.000000 2.645644 2.951137 3.070074 1.006840 3.189525 4.154390 2.810333 1.848605 3.510077 4.310501 3.034099 5.334821 3.818907 4.283054 0.000000 3.045986 2.816789 3.578903 1.563589 3.785162 4.350839 3.348164 2.401662 3.119377 3.933283 3.648081 5.308683 4.446457 5.030907 0.964520 0.000000 2.683743 2.921367 3.090579 4.147960 3.023331 0.998194 5.669637 5.434412 3.468039 3.019713 4.940886 0.964122 3.598729 4.117919 5.096110 5.222281 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:.5712,-.0547,-.7407;1.6508,1.0728,-.0912;.7506,-.0824,-1.688;-.4969,1.1657,-.5025;-.5289,-1.2294,-.4206;1.6888,-1.103,-.0381;-3.0351,.0532,.6838;-2.4724,.7988,.3903;2.2734,1.7419,.3083;2.9379,1.2121,.764;-2.4979,-.7255,.4311;3.0899,-1.165,.6271;-1.2108,-1.9209,-.1544;-1.4942,-2.3291,-.981;-1.1732,1.8934,-.3386;-.7577,2.4784,.3059;2.3407,-1.7245,.392; 1.9316632 1.1572371 0.7869558 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= 5.62D-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 -458.400158370449 -458.400158370 1 4.568366970566e+02 -1.645547985393e+03 4.550563443498e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT38.800S Tue Jul 18 13:30:57 2023 -19.10707 -19.10693 -19.10365 -19.10292 -19.09872 -19.06138 -1.00108 -0.99238 -0.99176 -0.98667 -0.98073 -0.91499 -0.51849 -0.51659 -0.51381 -0.50779 -0.49982 -0.41949 -0.40527 -0.39103 -0.38825 -0.37645 -0.36875 -0.31144 -0.30904 -0.30835 -0.30549 -0.30274 -0.27141 -0.27018 0.01407 0.04897 0.06067 0.08382 0.09721 0.10751 0.11355 0.13024 0.13393 0.15037 0.15196 0.16550 0.16864 0.17518 0.18084 0.18623 0.20102 0.21685 0.21860 0.22748 0.23770 0.24670 0.26059 0.26246 0.26366 0.27779 0.28364 0.29769 0.31380 0.31699 0.32142 0.32792 0.37274 0.40085 0.46663 0.51053 0.52416 0.52674 0.54938 0.56340 0.58021 0.59764 0.60997 0.63024 0.63846 0.64611 0.93559 0.95516 0.96224 0.96367 0.98432 0.99150 0.99619 1.01496 1.01847 1.02678 1.03928 1.05646 1.07040 1.07610 1.10372 1.12668 1.19892 1.20916 1.23818 1.25313 1.28292 1.28897 1.29871 1.32415 1.32975 1.34569 1.36941 1.37367 1.37818 1.41847 1.46541 1.47838 1.49617 1.51135 1.51807 1.54238 1.55222 1.59857 1.61570 1.62585 1.66393 1.68399 1.72891 1.75103 1.76665 1.80812 1.86305 2.05247 2.05358 2.06776 2.08506 2.08688 2.27965 2.33523 2.43336 2.47912 2.49252 2.51553 2.55230 2.56734 2.59656 2.61488 2.68619 2.76360 2.76431 2.78354 2.79570 2.88687 2.93048 3.07341 3.08794 3.09133 3.10773 3.12436 3.13485 3.14024 3.15594 3.15779 3.16280 3.19335 3.21089 3.21600 3.31532 3.32496 3.33795 3.34583 3.37961 3.68191 3.69317 3.71838 3.72993 3.74161 3.89133 3.90679 3.92313 3.93320 3.95560 3.97611 4.95275 4.95541 4.95804 5.01539 5.03770 5.22036 5.22491 5.33823 5.34354 5.34950 5.39099 5.41817 5.60741 5.62938 5.67557 5.69007 5.72106 5.72709 49.87943 49.88660 49.90792 49.91477 49.93003 50.02215 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 -1.128775 0.410243 0.281008 0.432498 0.438570 0.421888 -0.788926 0.381815 -0.756407 0.305399 0.388831 0.305603 -0.773068 0.304989 -0.773346 0.311538 -0.761860 -1.00000 4.3872 0.3075 -2.5392 5.0783 -68.3289 -63.1291 -41.9322 4.0616 7.8508 9.4181 -10.5322 -5.3324 15.8645 4.0616 7.8508 9.4181 102.0632 7.7013 -12.3324 -39.2996 -9.1978 -8.6405 9.3135 -4.9644 -6.1232 -7.8925 -1211.4178 -682.8607 -102.8132 21.1824 123.2545 18.3911 57.3790 11.2920 13.2550 -361.7153 -201.0769 -117.6367 21.9379 -4.4180 12.8745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF47 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4001584 RMSD=2.189e-09 Dipole=1.5562853,1.2017776,-0.3543865 Quadrupole=-9.4664241,-6.5180684,15.9844925,-0.7816152,-2.0185912,1.343916 PG=C01 [X(H11O6)] 0 0.5429454214 0.4721135323 -0.5263401415 0 0.8082466044 1.6124015645 0.6934945932 0 0.8453004187 0.8813188398 -1.3458375839 0 -1.013694051 0.9407859683 -0.3163128787 0 0.1452106361 -1.0806785597 -0.8772377936 0 1.9214210669 -0.1876924626 0.1848902665 0 -2.7944219409 -1.4914926112 -0.298302088 0 -2.6448438134 -0.5289456106 -0.1997096797 0 0.9483235345 2.276210019 1.4247422227 0 1.7156942632 1.9468059994 1.9067474741 0 -1.9101007655 -1.8133465973 -0.5686766089 0 3.054145553 0.0999185362 1.2065435772 0 -0.1292744947 -2.0385365444 -1.023129641 0 -0.0490821505 -2.1835029708 -1.9732064318 0 -1.9786644132 1.1953718309 -0.1831035921 0 -2.008533952 1.6103877269 0.687050141 0 2.7277075777 -0.5885092701 0.6157498986 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:.5429,.4721,-.5263;.8082,1.6124,.6935;.8453,.8813,-1.3458;-1.0137,.9408,-.3163;.1452,-1.0807,-.8772;1.9214,-.1877,.1849;-2.7944,-1.4915,-.2983;-2.6448,-.5289,-.1997;.9483,2.2762,1.4247;1.7157,1.9468,1.9067;-1.9101,-1.8133,-.5687;3.0541,.0999,1.2065;-.1293,-2.0385,-1.0231;-.0491,-2.1835,-1.9732;-1.9787,1.1954,-.1831;-2.0085,1.6104,.6871;2.7277,-.5885,.6158; 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/ CONF47 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 30 275.2616890948 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) -0.0134451476 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.690751 0.000000 0.964595 2.166733 0.000000 1.639174 2.188663 2.125869 0.000000 1.640879 3.187397 2.135216 2.396668 0.000000 1.685642 2.176735 2.154982 3.184269 2.253988 0.000000 3.878888 4.857678 4.469356 3.014514 3.024132 4.916558 0.000000 3.357202 4.160170 3.934916 2.198717 2.923672 4.595122 0.979077 0.000000 2.688088 0.997490 3.103618 2.943492 4.148832 2.924888 5.583244 4.839276 0.000000 3.077332 1.551538 3.531594 3.661097 4.402574 2.750127 6.084841 5.438823 0.964206 0.000000 3.352992 4.551729 3.931595 2.907315 2.203705 4.229796 0.979141 1.525015 5.372968 5.780386 0.000000 3.073685 2.755882 3.464713 4.424191 3.768004 1.552276 6.245230 5.903516 3.036172 2.385944 5.608541 0.000000 2.646137 4.141871 3.095075 3.187185 1.007034 3.015010 2.815607 3.047126 5.076449 5.279303 1.851643 4.436056 0.000000 3.081593 4.717542 3.253712 3.665645 1.566882 3.538859 3.289540 3.552581 5.694727 5.935312 2.360744 4.995483 0.964413 0.000000 2.645644 2.951137 3.070074 1.006840 3.189525 4.154390 2.810333 1.848605 3.510077 4.310501 3.034099 5.334821 3.818907 4.283054 0.000000 3.045986 2.816789 3.578903 1.563589 3.785162 4.350839 3.348164 2.401662 3.119377 3.933283 3.648081 5.308683 4.446457 5.030907 0.964520 0.000000 2.683743 2.921367 3.090579 4.147960 3.023331 0.998194 5.669637 5.434412 3.468039 3.019713 4.940886 0.964122 3.598729 4.117919 5.096110 5.222281 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:.5712,-.0547,-.7407;1.6508,1.0728,-.0912;.7506,-.0824,-1.688;-.4969,1.1657,-.5025;-.5289,-1.2294,-.4206;1.6888,-1.103,-.0381;-3.0351,.0532,.6838;-2.4724,.7988,.3903;2.2734,1.7419,.3083;2.9379,1.2121,.764;-2.4979,-.7255,.4311;3.0899,-1.165,.6271;-1.2108,-1.9209,-.1544;-1.4942,-2.3291,-.981;-1.1732,1.8934,-.3386;-.7577,2.4784,.3059;2.3407,-1.7245,.392; 1.9316632 1.1572371 0.7869558 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= 5.62D-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 -458.400158370450 -458.400158370 1 4.568366970566e+02 -1.645547985393e+03 4.550563443498e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT269.200S Tue Jul 18 13:31:35 2023 -19.10707 -19.10693 -19.10365 -19.10292 -19.09872 -19.06138 -1.00108 -0.99238 -0.99176 -0.98667 -0.98073 -0.91499 -0.51849 -0.51659 -0.51381 -0.50779 -0.49982 -0.41949 -0.40527 -0.39103 -0.38825 -0.37645 -0.36875 -0.31144 -0.30904 -0.30835 -0.30549 -0.30274 -0.27141 -0.27018 0.01407 0.04897 0.06067 0.08382 0.09721 0.10751 0.11355 0.13024 0.13393 0.15037 0.15196 0.16550 0.16864 0.17518 0.18084 0.18623 0.20102 0.21685 0.21860 0.22748 0.23770 0.24670 0.26059 0.26246 0.26366 0.27779 0.28364 0.29769 0.31380 0.31699 0.32142 0.32792 0.37274 0.40085 0.46663 0.51053 0.52416 0.52674 0.54938 0.56340 0.58021 0.59764 0.60997 0.63024 0.63846 0.64611 0.93559 0.95516 0.96224 0.96367 0.98432 0.99150 0.99619 1.01496 1.01847 1.02678 1.03928 1.05646 1.07040 1.07610 1.10372 1.12668 1.19892 1.20916 1.23818 1.25313 1.28292 1.28897 1.29871 1.32415 1.32975 1.34569 1.36941 1.37367 1.37818 1.41847 1.46541 1.47838 1.49617 1.51135 1.51807 1.54238 1.55222 1.59857 1.61570 1.62585 1.66393 1.68399 1.72891 1.75103 1.76665 1.80812 1.86305 2.05247 2.05358 2.06776 2.08506 2.08688 2.27965 2.33523 2.43336 2.47912 2.49252 2.51553 2.55230 2.56734 2.59656 2.61488 2.68619 2.76360 2.76431 2.78354 2.79570 2.88687 2.93048 3.07341 3.08794 3.09133 3.10773 3.12436 3.13485 3.14024 3.15594 3.15779 3.16280 3.19335 3.21089 3.21600 3.31532 3.32496 3.33795 3.34583 3.37961 3.68191 3.69317 3.71838 3.72993 3.74161 3.89133 3.90679 3.92313 3.93320 3.95560 3.97611 4.95275 4.95541 4.95804 5.01539 5.03770 5.22036 5.22491 5.33823 5.34354 5.34950 5.39099 5.41817 5.60741 5.62938 5.67557 5.69007 5.72106 5.72709 49.87943 49.88660 49.90792 49.91477 49.93003 50.02215 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 -1.128775 0.410243 0.281008 0.432498 0.438570 0.421888 -0.788926 0.381815 -0.756407 0.305399 0.388831 0.305603 -0.773068 0.304989 -0.773346 0.311538 -0.761860 -1.00000 4.3872 0.3075 -2.5392 5.0783 -68.3289 -63.1291 -41.9322 4.0616 7.8508 9.4181 -10.5322 -5.3324 15.8645 4.0616 7.8508 9.4181 102.0632 7.7013 -12.3324 -39.2996 -9.1978 -8.6405 9.3135 -4.9644 -6.1232 -7.8925 -1211.4178 -682.8607 -102.8132 21.1824 123.2545 18.3911 57.3790 11.2920 13.2550 -361.7153 -201.0769 -117.6367 21.9379 -4.4180 12.8745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF47 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4001584 RMSD=2.189e-09 Dipole=1.5562853,1.2017776,-0.3543865 Quadrupole=-9.4664241,-6.5180684,15.9844925,-0.7816152,-2.0185912,1.343916 PG=C01 [X(H11O6)] 0 0.5429454214 0.4721135323 -0.5263401415 0 0.8082466044 1.6124015645 0.6934945932 0 0.8453004187 0.8813188398 -1.3458375839 0 -1.013694051 0.9407859683 -0.3163128787 0 0.1452106361 -1.0806785597 -0.8772377936 0 1.9214210669 -0.1876924626 0.1848902665 0 -2.7944219409 -1.4914926112 -0.298302088 0 -2.6448438134 -0.5289456106 -0.1997096797 0 0.9483235345 2.276210019 1.4247422227 0 1.7156942632 1.9468059994 1.9067474741 0 -1.9101007655 -1.8133465973 -0.5686766089 0 3.054145553 0.0999185362 1.2065435772 0 -0.1292744947 -2.0385365444 -1.023129641 0 -0.0490821505 -2.1835029708 -1.9732064318 0 -1.9786644132 1.1953718309 -0.1831035921 0 -2.008533952 1.6103877269 0.687050141 0 2.7277075777 -0.5885092701 0.6157498986 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:.5429,.4721,-.5263;.8082,1.6124,.6935;.8453,.8813,-1.3458;-1.0137,.9408,-.3163;.1452,-1.0807,-.8772;1.9214,-.1877,.1849;-2.7944,-1.4915,-.2983;-2.6448,-.5289,-.1997;.9483,2.2762,1.4247;1.7157,1.9468,1.9067;-1.9101,-1.8133,-.5687;3.0541,.0999,1.2065;-.1293,-2.0385,-1.0231;-.0491,-2.1835,-1.9732;-1.9787,1.1954,-.1831;-2.0085,1.6104,.6871;2.7277,-.5885,.6158; 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/ CONF47 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 30 275.2616890948 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) -0.0134451476 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.690751 0.000000 0.964595 2.166733 0.000000 1.639174 2.188663 2.125869 0.000000 1.640879 3.187397 2.135216 2.396668 0.000000 1.685642 2.176735 2.154982 3.184269 2.253988 0.000000 3.878888 4.857678 4.469356 3.014514 3.024132 4.916558 0.000000 3.357202 4.160170 3.934916 2.198717 2.923672 4.595122 0.979077 0.000000 2.688088 0.997490 3.103618 2.943492 4.148832 2.924888 5.583244 4.839276 0.000000 3.077332 1.551538 3.531594 3.661097 4.402574 2.750127 6.084841 5.438823 0.964206 0.000000 3.352992 4.551729 3.931595 2.907315 2.203705 4.229796 0.979141 1.525015 5.372968 5.780386 0.000000 3.073685 2.755882 3.464713 4.424191 3.768004 1.552276 6.245230 5.903516 3.036172 2.385944 5.608541 0.000000 2.646137 4.141871 3.095075 3.187185 1.007034 3.015010 2.815607 3.047126 5.076449 5.279303 1.851643 4.436056 0.000000 3.081593 4.717542 3.253712 3.665645 1.566882 3.538859 3.289540 3.552581 5.694727 5.935312 2.360744 4.995483 0.964413 0.000000 2.645644 2.951137 3.070074 1.006840 3.189525 4.154390 2.810333 1.848605 3.510077 4.310501 3.034099 5.334821 3.818907 4.283054 0.000000 3.045986 2.816789 3.578903 1.563589 3.785162 4.350839 3.348164 2.401662 3.119377 3.933283 3.648081 5.308683 4.446457 5.030907 0.964520 0.000000 2.683743 2.921367 3.090579 4.147960 3.023331 0.998194 5.669637 5.434412 3.468039 3.019713 4.940886 0.964122 3.598729 4.117919 5.096110 5.222281 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:.5712,-.0547,-.7407;1.6508,1.0728,-.0912;.7506,-.0824,-1.688;-.4969,1.1657,-.5025;-.5289,-1.2294,-.4206;1.6888,-1.103,-.0381;-3.0351,.0532,.6838;-2.4724,.7988,.3903;2.2734,1.7419,.3083;2.9379,1.2121,.764;-2.4979,-.7255,.4311;3.0899,-1.165,.6271;-1.2108,-1.9209,-.1544;-1.4942,-2.3291,-.981;-1.1732,1.8934,-.3386;-.7577,2.4784,.3059;2.3407,-1.7245,.392; 1.9316632 1.1572371 0.7869558 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= 3.60D-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 -458.404152667232 -458.415993212218 -0.011840544986 -458.416054221174 -0.000061008956 -458.416068907429 -0.000014686255 -458.416077433974 -0.000008526546 -458.416077457029 -0.000000023055 -458.416077509559 -0.000000052530 -458.416077509600 -0.000000000041 -458.416077509743 -0.000000000143 -458.416077510 9 4.567854206771e+02 -1.645694837717e+03 4.552385539139e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT407.200S Tue Jul 18 13:32:26 2023 -19.10689 -19.10675 -19.10360 -19.10291 -19.09881 -19.06128 -1.00000 -0.99121 -0.99063 -0.98546 -0.97961 -0.91407 -0.51730 -0.51542 -0.51250 -0.50664 -0.49862 -0.41918 -0.40562 -0.39128 -0.38854 -0.37669 -0.36888 -0.31178 -0.30951 -0.30864 -0.30591 -0.30317 -0.27106 -0.26987 0.01270 0.04737 0.05924 0.08196 0.09596 0.10566 0.11266 0.12934 0.13299 0.14925 0.15084 0.16449 0.16739 0.17413 0.17965 0.18489 0.19917 0.21286 0.21677 0.22587 0.23409 0.24291 0.25665 0.25895 0.26158 0.26958 0.27752 0.29024 0.30962 0.31069 0.31501 0.31685 0.35928 0.38829 0.45144 0.45855 0.49357 0.50077 0.50794 0.51867 0.53395 0.53965 0.55367 0.56368 0.58163 0.61927 0.62778 0.65293 0.66945 0.67189 0.69921 0.70756 0.72549 0.74531 0.74729 0.75187 0.77573 0.78644 0.78764 0.79656 0.80359 0.83064 0.83315 0.84934 0.85883 0.87805 0.88987 0.91460 0.91716 0.93027 0.94061 0.94922 0.95683 0.96362 0.99486 1.00067 1.01347 1.01946 1.02514 1.04822 1.05310 1.06146 1.07111 1.07746 1.09117 1.10790 1.11429 1.12375 1.13670 1.14241 1.15700 1.17604 1.19340 1.20659 1.23029 1.24052 1.26525 1.27435 1.29301 1.30663 1.31230 1.33192 1.36907 1.38526 1.41444 1.45375 1.45809 1.47537 1.48797 1.50926 1.53433 1.56328 1.58428 1.58901 1.59754 1.61491 1.62217 1.65886 1.68351 1.69723 1.71621 1.81889 1.85195 1.88697 1.96707 1.98565 2.02588 2.16017 2.20591 2.24217 2.33905 2.37426 2.57550 2.69309 2.71970 2.72722 2.73633 2.74644 2.76153 2.78765 2.79400 2.84240 2.85296 3.03123 3.05209 3.10539 3.12473 3.14240 3.16392 3.19114 3.20199 3.22861 3.23859 3.25266 3.28065 3.29099 3.29777 3.33618 3.36471 3.38190 3.40056 3.41547 3.42290 3.44733 3.46428 3.47348 3.48884 3.50594 3.53986 3.58083 3.59427 3.61601 3.64459 3.75905 3.80522 3.87860 3.94437 3.95602 3.99113 3.99614 4.00927 4.02818 4.03351 4.11173 4.13306 4.14414 4.16835 4.17592 4.20343 4.22473 4.25608 4.26856 4.34026 4.36031 4.37533 4.45652 4.63364 4.67169 4.67770 4.72024 4.76490 4.77525 4.85810 4.86911 4.89741 4.97498 5.00946 5.01077 5.01095 5.01395 5.02019 5.03212 5.03970 5.04247 5.07052 5.10171 5.14916 5.15881 5.17657 5.20423 5.23806 5.25036 5.25904 5.28175 5.29827 5.31434 5.32385 5.33029 5.34994 5.36385 5.38448 5.38802 5.43295 5.44830 5.45418 5.45862 5.47261 5.49354 5.52790 5.58013 5.59112 5.59447 5.59911 5.60006 5.60532 5.61012 5.64399 5.67412 5.72298 5.72438 5.74484 5.79608 5.84354 5.90665 6.05007 6.07433 6.85872 6.91200 6.95336 6.97808 6.99193 7.01053 7.01175 7.02767 7.06881 7.07225 7.14907 14.33149 14.33584 14.34297 14.35395 14.35832 14.36114 14.36624 14.37595 14.39686 14.40074 14.40579 14.41983 14.42128 14.46537 14.47159 14.48957 14.54071 14.55831 14.63136 14.64205 14.65601 14.66013 14.67668 14.68427 15.03132 15.05233 15.05736 15.07347 15.08470 15.10415 50.01572 50.02862 50.03057 50.03421 50.05269 50.20384 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 -1.227152 0.523805 0.249983 0.563381 0.556325 0.527011 -0.861223 0.427677 -0.833739 0.302490 0.428644 0.300522 -0.842486 0.282710 -0.857417 0.292779 -0.833312 -1.00000 4.0747 0.2895 -2.4051 4.7404 -67.4749 -61.6224 -41.7840 3.9281 7.5394 8.9622 -10.5145 -4.6619 15.1764 3.9281 7.5394 8.9622 96.2866 7.4729 -12.1736 -37.6665 -8.6877 -7.4488 8.6650 -4.8770 -5.5072 -7.5838 -1194.3592 -668.8876 -102.1478 20.2943 117.9029 18.0097 54.9055 10.3571 12.6224 -354.3482 -199.1330 -116.4088 20.6928 -3.6411 12.4833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF47water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4160775 RMSD=4.593e-09 Dipole=1.4472874,1.1243572,-0.345569 Quadrupole=-9.2497201,-6.0335723,15.2832924,-0.9948453,-2.023449,1.3082633 PG=C01 [X(H11O6)] 0 0.5429454214 0.4721135323 -0.5263401415 0 0.8082466044 1.6124015645 0.6934945932 0 0.8453004187 0.8813188398 -1.3458375839 0 -1.013694051 0.9407859683 -0.3163128787 0 0.1452106361 -1.0806785597 -0.8772377936 0 1.9214210669 -0.1876924626 0.1848902665 0 -2.7944219409 -1.4914926112 -0.298302088 0 -2.6448438134 -0.5289456106 -0.1997096797 0 0.9483235345 2.276210019 1.4247422227 0 1.7156942632 1.9468059994 1.9067474741 0 -1.9101007655 -1.8133465973 -0.5686766089 0 3.054145553 0.0999185362 1.2065435772 0 -0.1292744947 -2.0385365444 -1.023129641 0 -0.0490821505 -2.1835029708 -1.9732064318 0 -1.9786644132 1.1953718309 -0.1831035921 0 -2.008533952 1.6103877269 0.687050141 0 2.7277075777 -0.5885092701 0.6157498986