Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization acidity/ CONF7 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:.2297,.9211,-1.1948;.8131,1.2933,.1388;.663,1.4392,-1.8782;-1.3293,1.2097,-1.2538;.6186,-.5323,-1.3535;1.3922,-1.4724,.3756;-1.316,-1.1523,1.4992;-1.4826,-.5634,.759;1.1993,1.4644,1.076;.4238,1.5571,1.6373;-.3448,-1.2471,1.5043;1.5097,-.2875,1.3369;.8853,-1.522,-1.369;.0543,-1.9918,-1.2509;-2.3162,1.3921,-1.2803;-2.6551,1.0294,-.4604;1.5101,-1.2689,1.3272; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187279/Gau-27032.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187279/" 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/ CONF7 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 4 5 6 6 7 7 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 10 12 17 17 14 16 1.5025 0.9608 1.5866 1.5129 1.028 1.004 1.0251 1.8174 0.9802 0.9605 0.9758 0.9618 1.7982 1.8635 0.9815 0.9619 0.9585 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 2 2 2 3 3 4 8 2 2 10 5 5 6 4 6 6 11 1 1 1 1 1 1 7 9 9 9 13 13 13 15 17 17 17 3 4 5 4 5 5 11 10 12 12 6 14 14 16 11 12 12 108.8171 111.6855 103.3745 108.5792 109.1146 115.0531 103.6646 104.1961 92.0033 98.5323 91.8189 104.1707 97.8438 104.8435 88.5718 102.5401 89.2539 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 1 1 1 13 7 9 1 1 1 13 7 9 2 4 5 6 11 12 2 4 5 6 11 12 9 15 13 17 17 17 9 15 13 17 17 17 6 7 7 2 1 5 6 7 7 2 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.4824 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 179.5193 175.8597 168.099 172.4459 168.3633 181.9376 179.6096 183.0774 172.9826 179.8648 186.6285 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 3 3 4 4 5 5 2 2 3 3 4 4 2 3 5 8 8 2 2 10 10 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 9 13 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 17 17 17 17 10 12 10 12 10 12 6 14 6 14 6 14 16 16 16 6 12 6 11 6 11 11 12 11 12 135.0499 -126.3488 14.0117 112.6131 -109.2271 -10.6257 10.5805 108.3748 125.9805 -136.2252 -110.2804 -12.4861 -46.5327 -166.5075 70.7519 -50.0493 52.6496 14.8434 -73.0206 118.8671 31.0031 73.7286 -14.7526 -30.2469 -118.7282 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 304 204 286.7981035128 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= 2.63D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 32 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00214 0.00342 0.00433 0.00663 0.00838 0.01107 0.01218 0.01851 0.02257 0.02404 0.02619 0.03216 0.04220 0.04622 0.05105 0.05211 0.05544 0.05835 0.06369 0.06474 0.06698 0.07454 0.07570 0.08026 0.08583 0.09398 0.09665 0.11125 0.11531 0.16133 0.17757 0.24474 0.40390 0.43192 0.46137 0.48145 0.50307 0.52530 0.54496 0.55118 0.55449 0.55994 0.65883 0.96719 -1.90291161e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2.99677 1.82029 2.97543 3.00093 1.91953 1.92259 1.91847 3.47853 1.85434 1.85357 1.84891 1.82256 3.47562 3.52539 1.85467 1.82245 1.82238 2.02110 1.75425 1.77564 2.00266 2.02540 1.85075 1.82022 1.83820 1.59198 1.89673 1.59629 1.83778 1.89283 1.83931 1.66432 1.79483 1.66808 3.01926 3.03841 3.05231 2.91906 3.06666 2.93258 3.16233 3.17258 3.22839 3.09674 3.14177 3.18667 1.71961 -2.66871 -0.46813 1.42673 -2.35770 -0.46283 0.46566 2.35777 2.66757 -1.72350 -1.34425 0.54787 0.98477 -1.20910 2.81414 -0.96736 0.83542 0.45297 -1.21720 2.28911 0.61894 1.21895 -0.45408 -0.61664 -2.28967 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00048 -0.00002 -0.00030 -0.00040 0.00005 0.00003 -0.00002 0.00032 -0.00005 0.00005 -0.00004 -0.00005 0.00015 0.00062 -0.00003 -0.00003 -0.00002 0.00003 -0.00030 0.00017 0.00003 0.00026 -0.00027 0.00005 0.00021 -0.00030 0.00038 -0.00001 0.00008 0.00054 -0.00005 -0.00116 -0.00001 -0.00030 0.00042 0.00010 0.00006 -0.00014 0.00021 0.00039 -0.00031 0.00014 -0.00020 0.00048 -0.00020 0.00014 -0.00002 0.00039 0.00017 0.00058 0.00042 0.00083 -0.00076 -0.00015 -0.00041 0.00020 -0.00045 0.00015 0.00082 0.00097 0.00087 -0.00045 -0.00059 -0.00093 0.00027 -0.00076 0.00044 0.00040 0.00080 0.00029 0.00068 0.00015 -0.00000 -0.00015 0.00006 -0.00004 0.00000 -0.00004 0.00039 -0.00003 0.00000 0.00004 -0.00001 0.00048 -0.00066 -0.00004 -0.00002 0.00000 -0.00014 0.00004 0.00014 0.00007 -0.00001 -0.00007 0.00006 0.00002 0.00004 0.00009 0.00001 0.00004 0.00012 -0.00004 -0.00025 0.00003 -0.00023 -0.00016 0.00006 0.00011 -0.00020 0.00016 0.00018 0.00010 -0.00001 -0.00001 0.00032 0.00001 0.00013 0.00015 0.00022 0.00010 0.00018 0.00016 0.00024 0.00008 0.00023 -0.00002 0.00013 -0.00000 0.00015 -0.00053 -0.00041 -0.00038 0.00003 0.00002 -0.00040 -0.00013 -0.00034 -0.00007 -0.00023 0.00001 -0.00028 -0.00003 -0.00033 -0.00003 -0.00045 -0.00035 0.00001 0.00004 -0.00006 0.00070 -0.00008 0.00005 -0.00000 -0.00006 0.00063 -0.00004 -0.00008 -0.00005 -0.00002 -0.00012 -0.00026 0.00031 0.00011 0.00025 -0.00034 0.00011 0.00023 -0.00026 0.00047 0.00001 0.00012 0.00066 -0.00009 -0.00140 0.00002 -0.00053 0.00027 0.00016 0.00018 -0.00034 0.00037 0.00058 -0.00021 0.00013 -0.00021 0.00080 -0.00019 0.00027 0.00012 0.00061 0.00028 0.00076 0.00058 0.00107 -0.00068 0.00007 -0.00043 0.00032 -0.00045 0.00030 0.00030 0.00056 0.00048 -0.00041 -0.00057 -0.00133 0.00014 -0.00110 0.00037 0.00017 0.00081 0.00001 0.00065 2.99644 1.82026 2.97498 3.00058 1.91953 1.92262 1.91841 3.47923 1.85427 1.85363 1.84890 1.82250 3.47626 3.52535 1.85459 1.82241 1.82235 2.02099 1.75399 1.77594 2.00276 2.02565 1.85041 1.82034 1.83844 1.59173 1.89721 1.59630 1.83790 1.89350 1.83921 1.66292 1.79485 1.66755 3.01953 3.03858 3.05249 2.91873 3.06703 2.93315 3.16212 3.17271 3.22817 3.09754 3.14158 3.18694 1.71973 -2.66810 -0.46786 1.42750 -2.35712 -0.46177 0.46498 2.35784 2.66715 -1.72318 -1.34470 0.54816 0.98507 -1.20854 2.81462 -0.96777 0.83485 0.45164 -1.21706 2.28802 0.61931 1.21912 -0.45327 -0.61662 -2.28901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000012 0.001788 0.000671 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.511563e-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 4 5 6 6 7 7 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 10 12 17 17 14 16 1.5858 0.9633 1.5745 1.588 1.0158 1.0174 1.0152 1.8408 0.9813 0.9809 0.9784 0.9645 1.8392 1.8656 0.9815 0.9644 0.9644 -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 2 2 2 3 3 4 8 2 2 10 5 5 6 4 6 6 11 1 1 1 1 1 1 7 9 9 9 13 13 13 15 17 17 17 3 4 5 4 5 5 11 10 12 12 6 14 14 16 11 12 12 115.8007 100.5113 101.7365 114.7437 116.0471 106.04 104.2911 105.3213 91.2138 108.6749 91.4605 105.2972 108.4514 105.3845 95.3588 102.8363 95.5739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 1 13 7 9 1 1 1 13 7 2 4 5 6 11 12 2 4 5 6 11 9 15 13 17 17 17 9 15 13 17 17 6 7 7 2 1 5 6 7 7 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.9909 -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 = 0.0 174.0883 174.8844 167.25 175.7066 168.0242 181.188 181.7754 184.973 177.43 180.0101 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 5 5 2 2 3 3 4 4 2 3 5 8 8 2 2 10 10 5 5 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 9 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 17 17 17 10 12 10 12 10 12 6 14 6 14 6 14 16 16 16 6 12 6 11 6 11 11 12 11 98.5263 -152.9059 -26.822 81.7459 -135.0862 -26.5184 26.6801 135.0903 152.8408 -98.7491 -77.0198 31.3904 56.423 -69.2765 161.2383 -55.4254 47.8661 25.9534 -69.7407 131.1565 35.4625 69.8405 -26.017 -35.3306 -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) -0.0147859275 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:.2297,.9211,-1.1948;.8131,1.2933,.1388;.663,1.4392,-1.8782;-1.3293,1.2097,-1.2538;.6186,-.5323,-1.3535;1.3923,-1.4724,.3756;-1.316,-1.1523,1.4992;-1.4826,-.5634,.759;1.1993,1.4644,1.076;.4238,1.5571,1.6373;-.3448,-1.2471,1.5043;1.5097,-.2875,1.3369;.8854,-1.522,-1.369;.0543,-1.9918,-1.2509;-2.3162,1.3921,-1.2803;-2.6551,1.0294,-.4604;1.5101,-1.2689,1.3272; 0.000000 1.502481 0.000000 0.960836 2.027792 0.000000 1.586592 2.556644 2.100455 0.000000 1.512892 2.365985 2.040603 2.615149 0.000000 3.089687 2.835580 3.753412 4.153959 2.114694 0.000000 3.734390 3.516388 4.694562 3.627460 3.502136 2.949502 0.000000 2.992132 3.017026 3.945707 2.686796 2.979689 3.039389 0.960453 0.000000 2.528190 1.027955 3.002523 3.447696 3.197919 3.025322 3.654179 3.377139 0.000000 2.909150 1.570603 3.525604 3.398925 3.653616 3.421664 3.222853 2.983674 0.961846 0.000000 3.509459 3.107968 4.435435 3.822622 3.099386 2.083813 0.975766 1.522295 3.149669 2.910724 0.000000 3.083572 2.102286 3.746297 4.124704 2.844680 1.530300 2.959479 3.060005 1.798244 2.161496 2.094789 0.000000 2.535501 3.194460 3.012815 3.518554 1.025084 1.817381 3.634445 3.324806 3.872338 4.328031 3.137631 3.038985 0.000000 2.918651 3.646769 3.540509 3.487690 1.568062 2.169161 3.185240 2.905528 4.320952 4.590540 2.881851 3.423337 0.961895 0.000000 2.590520 3.437519 3.038989 1.003964 3.510270 4.969930 3.898808 2.945864 4.232759 4.005947 4.313509 4.930365 4.330132 4.131732 0.000000 2.978799 3.529522 3.631558 1.555579 3.735490 4.831038 3.223841 2.323531 4.172075 3.762783 3.792090 4.723338 4.457596 4.134438 0.958549 0.000000 3.577102 2.909122 4.280803 4.568046 2.919466 0.980208 2.833671 3.126727 2.762394 3.043461 1.863470 0.981454 2.779122 3.047650 5.340477 5.081959 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:.9976,-1.1622,.0505;.1286,-.8898,1.2455;1.3533,-2.0519,.1223;2.2076,-.1399,-.0397;.0262,-1.109,-1.108;-1.8941,-.3422,-.6648;-.5279,2.235,-.2275;.2889,1.73,-.2423;-.5162,-.6537,2.0105;-.2487,.2299,2.2803;-1.2185,1.5534,-.124;-1.8181,-.1978,.8568;-.6846,-1.0179,-1.841;-.4601,-.195,-2.2857;2.9678,.5139,-.0906;2.5649,1.3709,.0576;-2.3529,.09,.0858; 1.8197382 1.2081196 1.1837243 -19.11356 -19.10394 -19.09898 -19.09857 -19.09646 -19.05882 -1.00898 -0.99725 -0.98660 -0.98461 -0.97942 -0.91649 -0.52072 -0.51212 -0.51096 -0.50645 -0.50562 -0.42835 -0.40055 -0.39556 -0.39268 -0.38567 -0.35625 -0.31588 -0.31054 -0.30609 -0.30243 -0.30160 -0.27042 -0.26685 0.00983 0.06015 0.06371 0.07017 0.10262 0.10948 0.12229 0.12316 0.13977 0.14705 0.16212 0.16424 0.17182 0.17483 0.17970 0.19163 0.20185 0.21347 0.21743 0.22483 0.22914 0.25086 0.25657 0.26953 0.28038 0.28493 0.28944 0.30834 0.32896 0.34301 0.34701 0.41479 0.42050 0.44168 0.48608 0.52263 0.53256 0.53938 0.54002 0.56259 0.59792 0.61893 0.63444 0.63961 0.66589 0.68101 0.91778 0.95774 0.96013 0.98538 0.98942 1.00609 1.00785 1.01907 1.02670 1.03551 1.04120 1.06000 1.07178 1.10327 1.10581 1.13631 1.14223 1.17672 1.22777 1.25553 1.28559 1.29965 1.30617 1.32323 1.32817 1.34064 1.38322 1.39835 1.43801 1.44973 1.46297 1.46924 1.50037 1.53846 1.53936 1.57517 1.59866 1.61381 1.62088 1.65115 1.69197 1.70595 1.75293 1.77416 1.79152 1.82666 1.99708 2.03652 2.05591 2.06844 2.08261 2.13323 2.19007 2.33980 2.35960 2.40149 2.48805 2.50804 2.58089 2.61889 2.65966 2.67559 2.72329 2.73863 2.75759 2.76253 2.76765 2.87870 3.05848 3.07827 3.10494 3.11334 3.12438 3.13497 3.14599 3.15730 3.17356 3.17852 3.19368 3.20012 3.28024 3.28697 3.34093 3.34573 3.35032 3.36656 3.41206 3.67530 3.68992 3.73152 3.77006 3.81560 3.92053 3.92886 3.94132 3.95142 3.95731 3.99521 4.95188 4.96202 5.03723 5.04219 5.08456 5.10453 5.13809 5.33068 5.36393 5.39445 5.42225 5.44508 5.58934 5.71751 5.72331 5.73031 5.74711 5.76948 49.88729 49.90730 49.91827 49.91938 49.96408 50.02133 1-A. 1.1099 1.1270 0.2063 1.5952 -77.0932 -54.2250 -51.5895 0.2169 1.6346 0.9966 -16.1240 6.7442 9.3797 0.2169 1.6346 0.9966 -36.8667 -32.4569 -7.4632 23.8295 -3.6899 3.2686 5.2592 25.6200 8.8268 1.5178 -1115.4092 -458.4509 -404.6020 -21.5045 17.1250 15.9649 0.0534 5.3056 7.3570 -168.0612 -198.3631 -159.0364 1.7039 -4.2358 -17.1565 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:.3153,.9514,-1.3075;.9374,1.3726,.089;.498,1.5448,-2.0439;-1.206,.8312,-.9198;.8475,-.5368,-1.4626;1.2242,-1.4779,.4047;-1.6653,-1.193,1.426;-1.8614,-.5371,.7235;1.3323,1.52,1.0132;.6374,1.9552,1.5209;-.6884,-1.2464,1.4407;1.2782,-.2841,1.3669;1.1936,-1.4908,-1.4358;.454,-2.038,-1.725;-2.162,.6634,-.6148;-2.4549,1.4942,-.2225;1.1753,-1.2601,1.3602; 0.000000 1.585821 0.000000 0.963258 2.184583 0.000000 1.574531 2.430020 2.162558 0.000000 1.588025 2.461942 2.189311 2.526406 0.000000 3.107923 2.882201 3.957268 3.604453 2.124690 0.000000 3.999151 3.891456 4.920975 3.132264 3.884381 3.077866 0.000000 3.328468 3.447100 4.190474 2.236585 3.480935 3.241517 0.980868 0.000000 2.596826 1.015769 3.169056 3.264075 3.254963 3.060941 4.064046 3.809912 0.000000 3.018514 1.574702 3.591100 3.258599 3.892971 3.657410 3.901599 3.618180 0.964459 0.000000 3.659297 3.365883 4.619664 3.186879 3.360311 2.187496 0.978399 1.546984 3.452406 3.466178 0.000000 3.099418 2.119829 3.948136 3.555904 2.873245 1.534299 3.081204 3.214820 1.839221 2.334284 2.190714 0.000000 2.598455 3.254146 3.173089 3.378738 1.015210 1.840759 4.056049 3.860682 3.883484 4.574515 3.446158 3.052621 0.000000 3.021544 3.893078 3.597236 3.411158 1.573952 2.332849 3.890196 3.688962 4.574720 5.149245 3.457333 3.649005 0.964400 0.000000 2.588388 3.256439 3.145631 1.017389 3.349033 4.134092 2.803170 1.822829 3.948980 3.750506 3.169173 4.081669 4.071169 3.920869 0.000000 3.024255 3.408760 3.469883 1.576594 4.070459 4.771051 3.249983 2.318125 3.983851 3.579695 3.660290 4.430033 4.867653 4.816188 0.964361 0.000000 3.570331 2.933168 4.462597 3.904208 2.932395 0.981276 2.842155 3.185849 2.806062 3.263971 1.865558 0.981450 2.805569 3.262470 4.328768 4.823920 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:-.0187,-1.7261,-.1629;-.5435,-1.1152,1.2032;-.0442,-2.6867,-.2298;1.4244,-1.0993,-.2222;-.8871,-.9297,-1.2276;-1.5045,.9792,-.528;1.3543,2.0291,-.0832;1.7112,1.1175,-.1437;-.9058,-.6197,2.0125;-.1349,-.4256,2.5586;.3927,1.904,.0468;-1.2874,.8579,.986;-1.4505,-.3293,-1.8216;-.858,-.039,-2.5249;2.3085,-.5992,-.2815;2.7847,-.8249,.5262;-1.4195,1.5279,.281; 1.5750318 1.4395178 1.2795050 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= 3.05D-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 4.36672403e-01 4.43409210e-01 8.11744151e-02 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 -0.000069607 0.001293189 -0.002299839 0.000014166 -0.000328558 0.000077644 0.001277533 0.001945409 -0.002646542 0.003752618 -0.000501955 0.000264936 0.000302181 0.000439714 0.000651577 0.000666942 -0.000922206 -0.002064733 -0.002550055 -0.002320161 0.003232110 -0.001365774 0.002671667 -0.003611244 0.002443182 0.000831161 0.001733137 -0.001889373 0.001378651 0.002580187 0.003403465 -0.000577825 0.000471926 0.000715278 0.001872758 0.000355674 0.002228501 -0.002287293 -0.000543148 -0.002326884 -0.002583642 -0.000607938 -0.004052345 0.002490891 -0.004439193 -0.002615759 -0.001527804 0.004622708 0.000065929 -0.001873997 0.002222740 0.004622708 0.002109336 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402406183651 -458.402406789445 -0.000000605794 -458.402406780354 0.000000009091 -458.402406800575 -0.000000020221 -458.402406800697 -0.000000000122 -458.402406800775 -0.000000000079 -458.402406801 6 4.568477894392e+02 -1.672144978761e+03 4.685334559730e+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) PT16686.400S Tue Jul 18 13:44:17 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 -1.137603 0.476212 0.293900 0.455643 0.468887 0.400847 -0.729318 0.323212 -0.818522 0.298514 0.391039 0.406100 -0.811048 0.297698 -0.790512 0.298835 -0.823883 -1.00000 -19.10563 -19.10446 -19.10435 -19.10354 -19.09806 -19.05670 -1.00400 -0.99219 -0.98854 -0.98631 -0.97684 -0.91043 -0.51779 -0.51505 -0.51274 -0.50869 -0.50647 -0.41943 -0.40455 -0.39317 -0.39120 -0.37853 -0.36021 -0.31073 -0.30850 -0.30708 -0.30353 -0.30262 -0.26897 -0.26695 0.01632 0.06039 0.06728 0.07212 0.09944 0.11121 0.12218 0.12466 0.13371 0.15259 0.15802 0.16561 0.17179 0.18033 0.18389 0.19281 0.20464 0.21791 0.22858 0.23417 0.24281 0.25020 0.26256 0.26686 0.26965 0.27676 0.28312 0.29181 0.31926 0.33097 0.36818 0.39486 0.41458 0.45581 0.48343 0.51785 0.52518 0.52897 0.55025 0.56470 0.59919 0.61774 0.62664 0.63436 0.65200 0.66127 0.92270 0.95163 0.95759 0.96449 1.01274 1.02141 1.02581 1.03275 1.03732 1.05295 1.05819 1.07979 1.09257 1.09314 1.10104 1.14023 1.15059 1.15300 1.25125 1.26282 1.26880 1.28420 1.28866 1.29627 1.34041 1.35696 1.38409 1.39332 1.42610 1.45684 1.47262 1.49249 1.51414 1.51906 1.53651 1.54444 1.58631 1.61153 1.62192 1.66263 1.66919 1.69663 1.75643 1.77328 1.78251 1.78968 2.01025 2.02917 2.04767 2.07836 2.11463 2.14469 2.29027 2.30275 2.34193 2.39743 2.47525 2.56843 2.58402 2.60644 2.65517 2.68798 2.72164 2.72785 2.74910 2.76885 2.79337 2.85835 3.01642 3.03259 3.09660 3.10531 3.11731 3.12155 3.13979 3.15137 3.15574 3.15736 3.16870 3.20271 3.27428 3.27677 3.30677 3.32491 3.33234 3.34541 3.39128 3.67877 3.71758 3.73148 3.75380 3.78221 3.89889 3.90829 3.93487 3.93710 3.95136 3.95408 4.96084 5.00887 5.02447 5.04914 5.06236 5.09993 5.10844 5.32960 5.37800 5.38882 5.39791 5.46765 5.59241 5.67926 5.69471 5.72671 5.72945 5.78486 49.89662 49.89955 49.90441 49.93069 49.94867 50.01852 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 -1.142349 0.441019 0.299003 0.448744 0.434754 0.386527 -0.811351 0.396657 -0.781979 0.302603 0.393542 0.389455 -0.780056 0.303214 -0.792447 0.303868 -0.791201 -1.00000 1.02466389e+00 -1.75872437e+00 5.48599384e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6044 -4.4702 1.3944 5.3582 -62.6607 -59.5432 -43.6500 -6.3121 7.7887 -1.8424 -7.3760 -4.2586 11.6346 -6.3121 7.7887 -1.8424 15.1603 -52.4630 -5.0896 -6.8363 -16.4384 19.6172 20.0536 8.0167 -1.6085 -2.8892 -602.7569 -529.8005 -326.7761 -16.0618 36.9165 -32.9476 2.8823 25.0134 0.2005 -226.1992 -196.2999 -156.8799 -18.3768 13.2338 -23.4041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4024068 9.687E-9 1.933E-5 -8.3802215,7.2231726,1.1570489,-4.4053366,0.6361106,5.7627777 C01 [X(H11O6)] -0.5978931 1.8113002 -0.8976214 -0.000028590 -0.000006201 -0.000012653 0.000014804 0.000016722 0.000012864 -0.000000780 0.000003201 0.000014612 0.000005586 -0.000003610 0.000011054 -0.000001802 -0.000024193 -0.000002592 -0.000024528 0.000005179 0.000034514 0.000004429 -0.000007423 0.000002721 -0.000009100 0.000007804 0.000002895 -0.000033744 0.000028737 -0.000012875 0.000024053 -0.000003510 -0.000009614 0.000055859 0.000000542 -0.000002955 -0.000010138 -0.000056807 -0.000003283 -0.000044302 0.000020043 -0.000030712 0.000016527 0.000010326 -0.000007132 -0.000001374 -0.000001627 0.000003822 0.000006609 -0.000006459 0.000009945 0.000026489 0.000017277 -0.000010611 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:.3153,.9514,-1.3075;.9374,1.3726,.089;.498,1.5448,-2.0439;-1.206,.8312,-.9198;.8475,-.5368,-1.4626;1.2242,-1.4779,.4047;-1.6653,-1.193,1.426;-1.8614,-.5371,.7235;1.3323,1.52,1.0132;.6374,1.9552,1.5209;-.6884,-1.2464,1.4407;1.2782,-.2841,1.3669;1.1936,-1.4908,-1.4358;.454,-2.038,-1.725;-2.162,.6634,-.6148;-2.4549,1.4942,-.2225;1.1753,-1.2601,1.3602; Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization acidity/ CONF7 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:.3153,.9514,-1.3075;.9374,1.3726,.089;.498,1.5448,-2.0439;-1.206,.8312,-.9198;.8475,-.5368,-1.4626;1.2242,-1.4779,.4047;-1.6653,-1.193,1.426;-1.8614,-.5371,.7235;1.3323,1.52,1.0132;.6374,1.9552,1.5209;-.6884,-1.2464,1.4407;1.2782,-.2841,1.3669;1.1936,-1.4908,-1.4358;.454,-2.038,-1.725;-2.162,.6634,-.6148;-2.4549,1.4942,-.2225;1.1753,-1.2601,1.3602; Optimization acidity/ CONF7 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/CONF7/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 4 5 6 6 7 7 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 10 12 17 17 14 16 1.5858 0.9633 1.5745 1.588 1.0158 1.0174 1.0152 1.8408 0.9813 0.9809 0.9784 0.9645 1.8392 1.8656 0.9815 0.9644 0.9644 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 2 2 2 3 3 4 8 2 2 10 5 5 6 4 6 6 11 1 1 1 1 1 1 7 9 9 9 13 13 13 15 17 17 17 3 4 5 4 5 5 11 10 12 12 6 14 14 16 11 12 12 115.8007 100.5113 101.7365 114.7437 116.0471 106.04 104.2911 105.3213 91.2138 108.6749 91.4605 105.2972 108.4514 105.3845 95.3588 102.8363 95.5739 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 1 1 1 13 7 9 1 1 1 13 7 9 2 4 5 6 11 12 2 4 5 6 11 12 9 15 13 17 17 17 9 15 13 17 17 17 6 7 7 2 1 5 6 7 7 2 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.9909 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 174.0883 174.8844 167.25 175.7066 168.0242 181.188 181.7754 184.973 177.43 180.0101 182.5826 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 3 3 4 4 5 5 2 2 3 3 4 4 2 3 5 8 8 2 2 10 10 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 9 13 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 17 17 17 17 10 12 10 12 10 12 6 14 6 14 6 14 16 16 16 6 12 6 11 6 11 11 12 11 12 98.5263 -152.9059 -26.822 81.7459 -135.0862 -26.5184 26.6801 135.0903 152.8408 -98.7491 -77.0198 31.3904 56.423 -69.2765 161.2383 -55.4254 47.8661 25.9534 -69.7407 131.1565 35.4625 69.8405 -26.017 -35.3306 -131.1882 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. 0.00050 0.00060 0.00087 0.00196 0.00226 0.00292 0.00398 0.00601 0.00634 0.00733 0.00792 0.00862 0.00950 0.01229 0.01332 0.01559 0.01611 0.01688 0.01752 0.01864 0.01956 0.02399 0.02793 0.02913 0.03043 0.03282 0.05790 0.05902 0.06615 0.07198 0.11969 0.16142 0.21277 0.35748 0.36303 0.37779 0.41131 0.44348 0.45326 0.48666 0.52785 0.52789 0.52835 0.52881 0.85530 Angle between quadratic step and forces= 65.86 degrees. 1 2 3 0.00268491 0.00000366 0.00000000 0.00000248 0.00000075 0.00000075 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 D25 2.99677 1.82029 2.97543 3.00093 1.91953 1.92259 1.91847 3.47853 1.85434 1.85357 1.84891 1.82256 3.47562 3.52539 1.85467 1.82245 1.82238 2.02110 1.75425 1.77564 2.00266 2.02540 1.85075 1.82022 1.83820 1.59198 1.89673 1.59629 1.83778 1.89283 1.83931 1.66432 1.79483 1.66808 3.01926 3.03841 3.05231 2.91906 3.06666 2.93258 3.16233 3.17258 3.22839 3.09674 3.14177 3.18667 1.71961 -2.66871 -0.46813 1.42673 -2.35770 -0.46283 0.46566 2.35777 2.66757 -1.72350 -1.34425 0.54787 0.98477 -1.20910 2.81414 -0.96736 0.83542 0.45297 -1.21720 2.28911 0.61894 1.21895 -0.45408 -0.61664 -2.28967 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00002 -0.00091 0.00036 -0.00012 0.00013 -0.00019 0.00122 -0.00011 0.00003 0.00005 -0.00005 0.00201 -0.00071 -0.00017 -0.00005 -0.00001 -0.00033 0.00070 0.00166 0.00077 0.00074 -0.00370 0.00023 0.00008 -0.00013 0.00095 0.00002 0.00011 0.00150 -0.00013 -0.00320 0.00025 -0.00094 -0.00007 -0.00006 0.00012 0.00050 0.00045 0.00070 -0.00004 -0.00014 0.00005 0.00021 0.00097 -0.00005 0.00042 0.00137 -0.00089 0.00006 0.00243 0.00338 -0.00324 -0.00166 -0.00196 -0.00038 -0.00368 -0.00209 0.00004 -0.00047 0.00110 0.00032 0.00017 -0.00337 -0.00007 -0.00320 0.00010 0.00207 0.00327 0.00181 0.00301 0.00028 -0.00002 -0.00091 0.00036 -0.00012 0.00013 -0.00019 0.00122 -0.00011 0.00003 0.00005 -0.00005 0.00201 -0.00071 -0.00017 -0.00005 -0.00001 -0.00033 0.00070 0.00166 0.00076 0.00074 -0.00370 0.00023 0.00008 -0.00013 0.00095 0.00002 0.00011 0.00150 -0.00013 -0.00320 0.00025 -0.00094 -0.00007 -0.00006 0.00011 0.00050 0.00045 0.00070 -0.00004 -0.00014 0.00006 0.00021 0.00097 -0.00005 0.00042 0.00137 -0.00089 0.00006 0.00243 0.00338 -0.00324 -0.00166 -0.00196 -0.00038 -0.00368 -0.00209 0.00004 -0.00047 0.00110 0.00032 0.00017 -0.00337 -0.00007 -0.00320 0.00010 0.00206 0.00327 0.00181 0.00301 2.99705 1.82027 2.97452 3.00129 1.91941 1.92271 1.91827 3.47975 1.85424 1.85360 1.84896 1.82252 3.47764 3.52468 1.85450 1.82240 1.82237 2.02077 1.75496 1.77730 2.00342 2.02614 1.84705 1.82045 1.83829 1.59185 1.89769 1.59631 1.83790 1.89433 1.83918 1.66113 1.79508 1.66714 3.01919 3.03835 3.05242 2.91957 3.06711 2.93328 3.16228 3.17244 3.22844 3.09695 3.14274 3.18662 1.72003 -2.66734 -0.46902 1.42680 -2.35527 -0.45945 0.46241 2.35611 2.66562 -1.72387 -1.34792 0.54577 0.98481 -1.20957 2.81524 -0.96704 0.83559 0.44960 -1.21728 2.28591 0.61903 1.22101 -0.45081 -0.61483 -2.28665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000012 0.011930 0.002686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.552269e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 288.3690698220 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) -0.0143773713 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.585821 0.000000 0.963258 2.184583 0.000000 1.574531 2.430020 2.162558 0.000000 1.588025 2.461942 2.189311 2.526406 0.000000 3.107923 2.882201 3.957268 3.604453 2.124690 0.000000 3.999151 3.891456 4.920975 3.132264 3.884381 3.077866 0.000000 3.328468 3.447100 4.190474 2.236585 3.480935 3.241517 0.980868 0.000000 2.596826 1.015769 3.169056 3.264075 3.254963 3.060941 4.064046 3.809912 0.000000 3.018514 1.574702 3.591100 3.258599 3.892971 3.657410 3.901599 3.618180 0.964459 0.000000 3.659297 3.365883 4.619664 3.186879 3.360311 2.187496 0.978399 1.546984 3.452406 3.466178 0.000000 3.099418 2.119829 3.948136 3.555904 2.873245 1.534299 3.081204 3.214820 1.839221 2.334284 2.190714 0.000000 2.598455 3.254146 3.173089 3.378738 1.015210 1.840759 4.056049 3.860682 3.883484 4.574515 3.446158 3.052621 0.000000 3.021544 3.893078 3.597236 3.411158 1.573952 2.332849 3.890196 3.688962 4.574720 5.149245 3.457333 3.649005 0.964400 0.000000 2.588388 3.256439 3.145631 1.017389 3.349033 4.134092 2.803170 1.822829 3.948980 3.750506 3.169173 4.081669 4.071169 3.920869 0.000000 3.024255 3.408760 3.469883 1.576594 4.070459 4.771051 3.249983 2.318125 3.983851 3.579695 3.660290 4.430033 4.867653 4.816188 0.964361 0.000000 3.570331 2.933168 4.462597 3.904208 2.932395 0.981276 2.842155 3.185849 2.806062 3.263971 1.865558 0.981450 2.805569 3.262470 4.328768 4.823920 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:-.0187,-1.7261,-.1629;-.5435,-1.1152,1.2032;-.0442,-2.6867,-.2298;1.4244,-1.0993,-.2222;-.8871,-.9297,-1.2276;-1.5045,.9792,-.528;1.3543,2.0291,-.0832;1.7112,1.1175,-.1437;-.9058,-.6197,2.0125;-.1349,-.4256,2.5586;.3927,1.904,.0468;-1.2874,.8579,.986;-1.4505,-.3293,-1.8216;-.858,-.039,-2.5249;2.3085,-.5992,-.2815;2.7847,-.8249,.5262;-1.4195,1.5279,.281; 1.5750318 1.4395178 1.2795050 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= 3.05D-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 -458.402406800780 -458.402406801 1 4.568477803086e+02 -1.672144973998e+03 4.685334603402e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5151 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343722. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 2.95D+01 1.58D+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= 1.15D+00 1.42D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.44D-02 1.91D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.36D-05 9.28D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.61D-08 5.78D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 9.26D-11 1.10D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 6.47D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.097 -1.375 70.764 1.154 0.094 72.492 64.789 -1.104 64.721 1.325 -0.144 66.065 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3965.900S Tue Jul 18 13:52:43 2023 -19.10563 -19.10446 -19.10435 -19.10354 -19.09806 -19.05670 -1.00400 -0.99219 -0.98854 -0.98631 -0.97684 -0.91043 -0.51779 -0.51505 -0.51274 -0.50869 -0.50647 -0.41943 -0.40455 -0.39317 -0.39120 -0.37853 -0.36021 -0.31073 -0.30850 -0.30708 -0.30353 -0.30262 -0.26897 -0.26695 0.01632 0.06039 0.06728 0.07212 0.09944 0.11121 0.12218 0.12466 0.13371 0.15259 0.15802 0.16561 0.17179 0.18033 0.18389 0.19281 0.20464 0.21791 0.22858 0.23417 0.24281 0.25020 0.26256 0.26686 0.26965 0.27676 0.28312 0.29181 0.31926 0.33097 0.36818 0.39486 0.41458 0.45581 0.48343 0.51785 0.52518 0.52897 0.55025 0.56470 0.59919 0.61774 0.62664 0.63436 0.65200 0.66127 0.92270 0.95163 0.95759 0.96449 1.01274 1.02141 1.02581 1.03275 1.03732 1.05295 1.05819 1.07979 1.09257 1.09314 1.10104 1.14023 1.15059 1.15300 1.25125 1.26282 1.26880 1.28420 1.28866 1.29627 1.34041 1.35696 1.38409 1.39332 1.42610 1.45684 1.47262 1.49249 1.51414 1.51906 1.53651 1.54444 1.58631 1.61153 1.62192 1.66263 1.66919 1.69663 1.75643 1.77328 1.78251 1.78968 2.01025 2.02917 2.04767 2.07836 2.11463 2.14469 2.29027 2.30275 2.34193 2.39743 2.47525 2.56843 2.58402 2.60644 2.65517 2.68798 2.72164 2.72785 2.74910 2.76885 2.79337 2.85835 3.01642 3.03259 3.09660 3.10531 3.11731 3.12155 3.13979 3.15137 3.15574 3.15736 3.16870 3.20271 3.27428 3.27677 3.30677 3.32491 3.33234 3.34542 3.39128 3.67877 3.71758 3.73148 3.75380 3.78222 3.89889 3.90829 3.93487 3.93710 3.95136 3.95408 4.96084 5.00887 5.02447 5.04914 5.06236 5.09993 5.10844 5.32960 5.37800 5.38882 5.39791 5.46765 5.59241 5.67926 5.69471 5.72671 5.72945 5.78486 49.89662 49.89955 49.90441 49.93069 49.94867 50.01852 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 -1.142349 0.441019 0.299003 0.448744 0.434754 0.386527 -0.811351 0.396657 -0.781979 0.302602 0.393542 0.389455 -0.780056 0.303214 -0.792448 0.303869 -0.791201 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.843347 -0.021153 -0.038358 -0.042089 -0.039835 -0.015219 -1.00000 1.02466340e+00 -1.75872405e+00 5.48599594e-01 7.10972296e+01 -1.37546137e+00 7.07640940e+01 1.15357000e+00 9.40620819e-02 7.24923410e+01 -18.6579 -12.6702 -0.0008 -0.0008 -0.0006 10.8556 25.3023 31.2025 36.9551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8229 29.4134 36.5270 64.5378 97.8545 181.1757 183.2187 202.1655 224.5094 244.7543 248.0755 258.8340 264.6462 274.9887 284.8383 395.9213 418.4560 502.1917 533.5046 547.2065 556.1549 564.1945 603.3902 675.2663 728.9550 740.0938 1003.4517 1018.1135 1028.0552 1606.7789 1620.9326 1624.6848 1644.5080 1674.3719 2685.2631 2714.6416 2848.9626 3445.3902 3461.7518 3479.8734 3532.9170 3831.8268 3832.0027 3832.9792 3836.6268 5.8364 6.1135 5.5065 6.7647 8.1247 7.8010 7.9850 6.4353 5.0791 1.1343 1.1032 3.3188 1.2614 3.1112 4.1203 1.2195 1.1843 1.0339 1.0968 1.0474 1.0465 1.0497 1.0569 1.0429 1.0409 1.0468 1.0428 1.0365 1.0403 1.0657 1.0666 1.0659 1.0685 1.0711 1.0824 1.0818 1.0740 1.0490 1.0617 1.0852 1.0719 1.0654 1.0655 1.0654 1.0670 0.0021 0.0031 0.0043 0.0166 0.0458 0.1509 0.1579 0.1550 0.1508 0.0400 0.0400 0.1310 0.0521 0.1386 0.1970 0.1126 0.1222 0.1536 0.1839 0.1848 0.1907 0.1969 0.2267 0.2802 0.3259 0.3378 0.6186 0.6330 0.6478 1.6210 1.6511 1.6576 1.7025 1.7692 4.5985 4.6970 5.1359 7.3367 7.4965 7.7429 7.8827 9.2165 9.2185 9.2219 9.2538 5.5956 9.0025 9.0063 3.0198 0.6545 28.2169 16.0351 21.2537 41.5585 156.6705 178.4702 44.1093 322.3820 59.9666 25.3861 192.4936 152.2900 112.2165 85.5603 205.0985 53.3479 59.6692 56.6450 252.8393 305.0554 328.4583 329.8016 245.7848 308.1681 18.1429 209.9603 124.5832 91.1641 165.5466 2743.9774 2479.2921 1985.8760 1004.5065 357.8987 1198.2148 1031.8120 67.8687 87.4497 101.4756 20.0992 -0.01 0.01 -0.18 0.08 -0.04 -0.11 0.00 0.01 -0.19 0.01 0.00 0.19 -0.11 0.04 -0.07 -0.04 0.02 0.05 -0.00 0.01 -0.23 0.02 0.01 -0.01 0.14 -0.08 -0.07 0.19 -0.12 -0.11 0.01 0.02 -0.13 0.09 -0.02 0.03 -0.18 0.05 0.01 -0.27 0.07 -0.05 0.03 -0.00 0.40 -0.22 0.10 0.58 0.03 -0.00 0.05 -0.02 0.01 -0.10 0.14 0.11 -0.08 -0.02 0.00 -0.01 -0.00 -0.01 -0.02 -0.15 -0.09 -0.06 -0.06 -0.03 -0.14 0.04 -0.02 0.37 0.02 -0.01 0.26 0.23 0.17 -0.07 0.32 0.31 -0.23 0.00 -0.01 0.11 0.01 0.04 -0.15 -0.23 -0.15 -0.04 -0.34 -0.24 -0.17 0.00 -0.01 0.03 0.01 -0.12 0.00 -0.03 0.01 -0.17 -0.14 -0.09 0.01 0.11 0.02 0.06 -0.16 -0.09 0.01 -0.15 -0.07 0.02 0.09 0.04 -0.09 -0.03 -0.04 0.00 -0.12 -0.03 -0.02 -0.14 -0.04 0.00 0.29 0.09 0.09 0.43 0.24 -0.16 -0.12 -0.01 0.00 -0.02 -0.05 0.01 0.25 0.13 -0.15 0.45 0.25 0.07 -0.16 -0.05 0.04 -0.17 -0.04 0.05 -0.14 -0.06 0.03 -0.14 -0.19 0.02 -0.06 -0.15 0.03 -0.04 -0.20 0.00 -0.23 0.05 0.01 -0.06 -0.16 -0.02 0.24 -0.06 -0.04 0.14 0.30 0.03 0.07 0.27 -0.00 0.00 -0.10 0.02 0.03 -0.21 0.02 0.13 0.30 0.01 0.23 -0.05 -0.04 0.01 -0.10 -0.03 0.04 -0.21 -0.05 -0.29 0.17 0.02 -0.22 0.13 -0.04 0.28 -0.05 -0.05 -0.13 0.38 0.05 -0.03 0.07 0.21 -0.06 0.38 0.02 -0.04 0.18 0.02 -0.09 0.11 -0.18 0.03 -0.22 -0.04 0.05 -0.01 -0.01 0.13 0.02 -0.01 -0.00 -0.10 0.32 0.04 -0.01 0.23 0.06 -0.10 -0.02 0.04 -0.23 -0.00 -0.10 -0.04 -0.33 -0.02 0.04 -0.23 0.06 0.00 -0.00 0.02 -0.05 0.01 0.11 -0.25 -0.03 0.01 -0.01 0.06 0.02 0.09 -0.17 0.02 -0.03 0.25 0.01 -0.00 0.03 -0.07 -0.07 -0.17 -0.07 0.14 0.37 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.05 0.24 -0.25 -0.14 0.03 -0.05 0.04 -0.00 0.20 0.16 -0.20 0.31 -0.03 -0.20 -0.28 0.12 -0.01 -0.08 0.00 0.01 0.00 0.02 0.03 -0.00 0.05 -0.04 0.45 0.05 -0.00 -0.01 0.01 -0.04 0.05 0.18 -0.00 -0.04 -0.11 0.08 0.01 0.01 -0.03 -0.04 -0.21 0.11 0.04 0.45 -0.08 -0.05 0.30 -0.16 -0.04 0.02 -0.10 0.07 0.03 -0.06 0.04 0.45 0.09 -0.07 -0.21 0.12 0.02 -0.00 -0.09 -0.07 0.01 -0.07 -0.05 -0.13 0.15 0.01 -0.04 0.06 -0.07 -0.41 0.11 0.05 -0.10 -0.05 0.02 -0.03 -0.04 -0.02 -0.27 -0.05 0.06 0.17 -0.15 -0.01 -0.04 -0.03 0.01 -0.09 0.06 0.02 0.04 0.40 -0.01 0.07 0.43 0.02 0.02 -0.07 0.03 0.04 -0.13 0.01 0.05 0.34 -0.02 -0.07 0.06 0.01 -0.01 -0.05 -0.05 0.05 -0.07 -0.01 0.22 -0.30 -0.02 0.17 -0.34 0.00 -0.18 0.06 0.03 0.05 -0.01 -0.01 0.03 -0.04 0.07 0.10 -0.01 -0.02 -0.03 -0.04 -0.01 0.01 -0.04 -0.08 -0.01 0.37 0.05 -0.15 -0.07 0.03 -0.22 -0.09 -0.01 0.06 -0.15 0.13 0.06 -0.34 0.20 -0.17 0.04 0.04 -0.00 0.38 0.02 0.01 -0.14 -0.16 0.02 -0.25 -0.20 -0.02 -0.02 -0.01 -0.13 0.19 0.11 0.08 0.38 0.02 -0.00 0.01 -0.02 -0.00 0.02 0.01 -0.00 0.01 -0.03 -0.01 -0.00 -0.06 0.01 -0.01 0.02 0.01 -0.04 0.01 0.02 0.01 0.03 -0.04 -0.00 -0.19 -0.00 0.03 0.00 -0.03 -0.10 0.08 0.02 0.03 0.01 0.02 -0.00 0.01 0.01 -0.01 0.02 0.02 0.02 0.03 0.02 -0.05 -0.05 -0.46 0.72 0.45 -0.01 -0.02 -0.00 0.01 -0.01 0.02 -0.03 -0.02 -0.01 0.02 -0.02 0.04 0.01 -0.00 0.00 0.00 0.02 -0.03 0.07 0.12 -0.05 0.00 0.00 -0.01 -0.00 0.00 -0.04 -0.03 -0.05 0.01 0.09 0.68 -0.41 0.01 0.00 0.07 -0.13 -0.10 -0.04 0.01 0.03 -0.01 -0.15 -0.38 -0.31 0.01 -0.01 -0.01 -0.06 0.13 0.07 0.01 0.01 0.03 -0.02 -0.05 0.27 0.13 -0.12 -0.18 -0.06 -0.08 0.67 0.09 0.02 0.11 -0.20 0.12 -0.11 -0.07 0.08 -0.10 0.01 -0.03 0.01 0.00 -0.03 -0.05 0.08 -0.11 -0.13 0.02 -0.29 0.01 0.00 -0.02 -0.04 0.06 -0.05 -0.13 -0.10 0.14 -0.09 -0.04 0.12 -0.04 0.05 0.04 -0.01 0.05 0.29 0.06 -0.01 0.01 -0.06 0.02 -0.07 -0.01 -0.04 -0.01 0.05 0.10 -0.07 -0.01 0.04 -0.00 -0.00 -0.07 -0.01 -0.04 -0.11 -0.02 0.03 0.01 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.02 0.05 0.04 0.43 -0.22 0.00 -0.02 -0.02 -0.06 0.03 0.01 -0.06 -0.02 -0.04 0.21 0.66 0.46 0.03 0.01 -0.00 0.00 0.07 0.03 0.03 0.02 -0.01 0.22 -0.13 -0.00 0.06 0.04 0.23 0.52 -0.14 -0.02 -0.11 -0.12 0.01 -0.03 0.11 -0.27 0.01 -0.02 -0.03 -0.00 0.05 0.00 -0.03 0.03 0.01 -0.04 0.10 0.11 -0.16 -0.12 0.36 -0.01 0.06 -0.00 0.03 -0.04 -0.01 -0.09 0.14 -0.09 -0.29 -0.04 -0.34 -0.08 -0.08 0.00 -0.04 -0.10 -0.02 -0.01 -0.05 -0.01 0.16 0.23 0.08 0.14 -0.01 -0.17 0.38 0.22 0.13 -0.36 -0.09 0.04 0.08 0.04 0.08 -0.05 0.01 -0.01 -0.01 0.07 0.00 -0.07 0.04 -0.00 0.04 -0.09 -0.13 0.03 0.21 -0.22 -0.01 0.10 -0.01 0.00 -0.03 -0.04 0.02 -0.05 0.05 0.11 0.29 0.26 -0.23 -0.18 0.00 -0.25 -0.20 0.01 0.01 0.00 -0.01 0.04 0.01 -0.10 0.08 0.20 -0.06 -0.35 -0.05 0.86 0.03 -0.10 0.01 -0.06 -0.10 -0.04 0.05 -0.07 0.04 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 0.03 -0.06 0.06 0.07 0.00 0.03 0.02 -0.05 0.06 0.06 0.01 0.00 0.01 0.05 -0.02 0.03 -0.02 -0.00 0.00 0.04 0.02 -0.03 0.00 -0.01 0.00 -0.09 0.00 -0.04 0.01 0.01 -0.00 0.86 -0.05 0.35 -0.08 0.19 -0.03 -0.10 -0.16 -0.05 0.05 -0.03 0.02 -0.01 -0.00 -0.00 0.06 0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.06 0.01 -0.02 0.04 0.03 0.02 0.01 0.02 0.07 -0.08 0.03 0.04 0.00 -0.01 -0.08 -0.10 0.03 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.39 0.00 0.15 -0.06 0.00 -0.10 -0.01 0.02 -0.11 -0.26 -0.01 0.21 -0.01 0.22 -0.14 -0.00 0.00 -0.01 0.02 0.01 0.02 0.02 -0.01 -0.02 -0.33 0.24 0.39 0.02 -0.02 0.10 -0.05 -0.19 -0.17 -0.02 0.01 -0.01 0.33 -0.23 0.19 0.00 0.01 0.00 -0.10 -0.09 0.04 0.00 0.00 0.00 0.05 0.01 -0.01 -0.34 -0.04 -0.08 0.04 0.01 -0.02 0.01 -0.03 0.07 -0.38 -0.06 0.22 0.07 0.05 -0.05 0.00 -0.00 -0.00 -0.10 -0.04 0.01 -0.02 0.02 0.02 0.29 -0.26 -0.30 0.00 0.11 0.08 0.04 -0.05 -0.04 -0.03 0.03 -0.02 0.44 -0.34 0.22 -0.00 -0.01 0.00 0.08 0.06 -0.03 -0.00 -0.01 -0.00 -0.03 0.01 -0.02 0.09 -0.01 0.04 0.14 0.01 -0.06 0.07 -0.12 0.35 0.06 -0.01 -0.05 0.24 0.04 -0.07 0.01 -0.01 -0.01 -0.33 -0.14 -0.04 0.01 -0.00 -0.01 -0.08 0.05 0.10 0.02 0.36 0.42 -0.07 -0.04 -0.03 -0.00 -0.01 0.01 -0.06 0.11 0.01 -0.01 -0.02 0.01 0.41 0.30 -0.15 -0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.07 0.02 -0.05 -0.08 -0.00 0.01 -0.04 0.07 -0.25 0.05 -0.00 -0.05 0.30 -0.01 -0.05 -0.01 0.00 -0.03 0.09 0.03 0.04 0.01 0.01 0.00 0.08 -0.13 -0.05 0.10 -0.09 0.69 -0.36 0.01 0.05 -0.01 -0.01 -0.00 -0.06 0.11 0.00 0.01 0.01 -0.00 -0.27 -0.22 0.10 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.02 -0.00 0.03 0.00 0.04 -0.30 0.02 -0.01 -0.03 0.08 -0.06 0.03 0.02 -0.02 -0.01 -0.45 -0.22 0.32 -0.01 -0.01 0.00 -0.01 0.06 -0.02 -0.07 0.56 -0.12 0.24 0.04 0.01 -0.00 0.00 -0.00 -0.04 0.04 -0.02 0.03 0.02 -0.01 -0.28 -0.23 0.11 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.14 -0.06 0.02 0.03 -0.01 0.18 -0.01 0.02 -0.03 0.16 0.07 -0.02 -0.23 0.51 -0.30 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.02 0.03 0.10 -0.15 -0.07 0.00 0.02 0.05 0.12 -0.46 -0.43 0.02 -0.02 0.02 -0.14 0.18 -0.02 0.00 0.00 -0.00 -0.04 -0.03 0.01 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.03 0.11 0.00 0.01 0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.03 0.19 0.02 0.92 0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.09 -0.03 -0.14 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.03 0.04 0.26 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.06 0.05 -0.03 0.00 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.09 0.05 -0.01 -0.00 -0.01 0.16 0.06 0.08 -0.01 -0.01 0.00 -0.02 0.12 -0.03 0.07 -0.16 0.42 0.83 0.13 -0.06 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.02 -0.04 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.07 -0.07 0.86 0.13 -0.16 -0.01 -0.00 0.01 0.13 0.05 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.04 -0.12 -0.34 0.16 -0.07 -0.08 -0.02 -0.01 -0.00 -0.01 0.12 0.05 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.04 0.01 0.02 0.02 -0.02 -0.02 -0.02 -0.17 0.09 -0.16 -0.02 0.07 -0.38 0.72 0.42 0.07 0.21 0.15 0.03 -0.03 0.01 -0.00 -0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.02 0.02 -0.01 0.07 -0.00 -0.02 0.03 0.03 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.02 -0.05 -0.06 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.01 0.03 -0.01 0.16 -0.03 0.13 0.11 -0.20 -0.12 0.24 0.73 0.52 0.12 -0.03 0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.02 -0.01 0.02 0.07 0.06 -0.02 -0.02 -0.02 0.02 -0.03 0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.02 0.11 0.83 -0.46 0.04 -0.01 -0.15 -0.08 0.17 0.10 0.01 0.04 0.02 0.01 0.08 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 0.01 -0.02 -0.01 -0.00 0.01 0.01 0.10 -0.02 -0.04 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.38 -0.03 -0.17 0.01 0.00 0.00 0.12 -0.16 0.33 0.45 0.09 -0.36 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.05 -0.02 0.00 0.03 -0.01 -0.00 -0.16 0.13 0.19 0.01 -0.06 -0.00 0.00 -0.02 -0.02 -0.04 0.01 0.01 0.30 -0.23 0.17 0.01 0.02 -0.02 -0.20 -0.15 0.07 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.56 0.04 0.24 -0.02 -0.00 0.00 -0.05 0.06 -0.10 0.40 0.08 -0.32 0.01 -0.11 0.07 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.04 0.01 0.00 0.24 -0.19 -0.28 -0.00 0.03 0.00 -0.01 -0.10 -0.09 -0.04 0.01 0.01 0.25 -0.20 0.14 -0.00 -0.01 0.01 0.07 0.05 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.32 0.03 0.13 0.02 0.00 -0.02 0.21 -0.27 0.60 -0.18 -0.04 0.14 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.16 -0.06 0.02 -0.03 0.00 0.00 0.13 -0.11 -0.16 0.02 -0.17 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.11 0.08 -0.06 0.01 0.03 -0.04 -0.35 -0.27 0.12 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.01 0.00 -0.00 0.08 -0.12 0.17 -0.03 -0.01 0.02 -0.02 -0.00 0.00 -0.03 -0.05 0.00 0.64 0.25 -0.07 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.09 0.66 0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.11 -0.07 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.10 -0.03 0.07 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.08 -0.02 -0.10 -0.08 0.58 -0.37 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.02 -0.05 0.00 0.00 -0.00 0.04 0.51 0.46 -0.01 -0.00 0.01 0.05 -0.02 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 0.01 0.00 -0.00 0.14 -0.21 -0.32 0.03 0.00 -0.00 0.75 0.43 -0.04 0.15 -0.17 0.16 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.04 0.00 -0.01 0.01 0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.05 -0.03 0.00 -0.03 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.24 0.34 0.54 0.01 -0.00 0.03 0.08 0.04 -0.00 0.39 -0.43 0.41 -0.01 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.03 0.03 -0.03 0.01 0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.20 0.30 0.47 -0.00 0.01 0.00 0.42 0.24 -0.02 -0.34 0.38 -0.37 0.01 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.02 0.02 -0.01 -0.01 0.03 -0.03 -0.02 0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.06 0.29 0.50 -0.02 -0.02 0.00 -0.12 0.27 0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.42 0.03 -0.06 -0.08 0.40 -0.48 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.04 -0.02 -0.00 -0.01 0.01 -0.01 -0.02 -0.12 -0.21 0.02 -0.05 -0.00 -0.36 0.84 0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.10 -0.01 -0.01 0.04 -0.18 0.21 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 0.07 0.40 0.61 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.02 0.00 -0.00 0.09 -0.46 0.49 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.07 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.03 -0.14 -0.23 -0.06 0.01 0.01 0.07 -0.22 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.88 0.10 -0.12 0.03 -0.16 0.20 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.03 0.01 0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.01 -0.04 0.76 0.20 0.56 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 -0.01 -0.13 -0.07 0.16 0.00 -0.00 0.01 -0.06 0.03 -0.10 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.16 -0.04 -0.12 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.02 -0.05 -0.58 -0.30 0.71 -0.00 0.00 -0.01 0.06 -0.03 0.10 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.00 0.01 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.01 0.11 0.03 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.03 -0.07 -0.03 0.01 -0.05 0.50 -0.22 0.82 0.00 -0.00 0.00 -0.00 -0.06 -0.00 0.00 -0.00 -0.00 0.03 0.99 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.00 -0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 107.05556 1145.84432 1253.71235 1410.49955 0.99687 -0.06995 0.03683 0.07048 0.99742 -0.01338 -0.0358 0.01594 0.99923 asymmetric 1 0.07559 0.06909 0.06141 1.57503 1.43952 1.27950 344577.3 35.71 42.32 52.55 92.86 140.79 260.67 263.61 290.87 323.02 352.15 356.93 372.40 380.77 395.65 409.82 569.64 602.06 722.54 767.59 787.31 800.18 811.75 868.14 971.56 1048.80 1064.83 1443.74 1464.84 1479.14 2311.80 2332.16 2337.56 2366.08 2409.05 3863.49 3905.76 4099.02 4957.15 4980.69 5006.76 5083.08 5513.14 5513.40 5514.80 5520.05 0.131243 0.145508 0.146452 0.089824 -458.271164 -458.256899 -458.255954 -458.312583 91.308 47.103 119.185 0.000 0.000 0.000 0.889 2.981 39.921 0.889 2.981 29.095 89.530 41.142 50.169 1 0.593 1.985 6.205 2 0.593 1.984 5.869 3 0.594 1.982 5.439 4 0.597 1.971 4.313 5 0.603 1.951 3.497 6 0.630 1.865 2.316 7 0.631 1.863 2.295 8 0.639 1.837 2.113 9 0.649 1.804 1.922 10 0.660 1.771 1.768 11 0.662 1.766 1.744 12 0.668 1.748 1.670 13 0.671 1.738 1.631 14 0.677 1.720 1.565 15 0.683 1.702 1.504 16 0.763 1.479 0.978 17 0.781 1.430 0.897 18 0.858 1.245 0.653 19 0.888 1.176 0.579 20 0.902 1.146 0.550 21 0.912 1.126 0.532 22 0.920 1.109 0.516 23 0.962 1.025 0.444 0.483152e-41 -41.315916 -95.133413 0.112570e+20 19.051421 43.867518 0.217782e-54 -54.661978 -125.863855 1 0.834313e+01 0.921329 2.121438 2 0.703934e+01 0.847532 1.951515 3 0.566586e+01 0.753266 1.734458 4 0.319796e+01 0.504873 1.162514 5 0.209813e+01 0.321833 0.741047 6 0.110814e+01 0.044596 0.102687 7 0.109501e+01 0.039417 0.090760 8 0.985476e+00 -0.006354 -0.014631 9 0.879368e+00 -0.055829 -0.128552 10 0.799382e+00 -0.097246 -0.223916 11 0.787457e+00 -0.103773 -0.238946 12 0.750839e+00 -0.124453 -0.286564 13 0.732240e+00 -0.135347 -0.311648 14 0.700997e+00 -0.154284 -0.355252 15 0.673250e+00 -0.171823 -0.395638 16 0.451521e+00 -0.345323 -0.795134 17 0.420106e+00 -0.376641 -0.867247 18 0.326634e+00 -0.485939 -1.118915 19 0.298791e+00 -0.524633 -1.208013 20 0.287556e+00 -0.541277 -1.246336 21 0.280504e+00 -0.552061 -1.271167 22 0.274350e+00 -0.561695 -1.293352 23 0.246604e+00 -0.607999 -1.399970 0.507411e+06 5.705360 13.137076 1 0.885810e+01 0.947340 2.181332 2 0.755708e+01 0.878354 2.022484 3 0.618788e+01 0.791542 1.822592 4 0.373681e+01 0.572501 1.318233 5 0.265689e+01 0.424373 0.977155 6 0.171572e+01 0.234447 0.539835 7 0.170376e+01 0.231409 0.532838 8 0.160506e+01 0.205492 0.473163 9 0.151158e+01 0.179430 0.413153 10 0.144287e+01 0.159228 0.366637 11 0.143279e+01 0.156181 0.359621 12 0.140209e+01 0.146775 0.337961 13 0.138666e+01 0.141972 0.326902 14 0.136104e+01 0.133872 0.308252 15 0.133861e+01 0.126654 0.291631 16 0.117370e+01 0.069557 0.160161 17 0.115306e+01 0.061853 0.142421 18 0.109724e+01 0.040300 0.092793 19 0.108247e+01 0.034417 0.079249 20 0.107679e+01 0.032132 0.073986 21 0.107331e+01 0.030725 0.070746 22 0.107032e+01 0.029515 0.067960 23 0.105751e+01 0.024283 0.055914 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.509558e+06 5.707194 13.141299 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6044 -4.4702 1.3944 5.3582 -62.6607 -59.5432 -43.6500 -6.3121 7.7887 -1.8424 -7.3760 -4.2586 11.6346 -6.3121 7.7887 -1.8424 15.1603 -52.4630 -5.0896 -6.8363 -16.4385 19.6172 20.0536 8.0167 -1.6085 -2.8892 -602.7569 -529.8005 -326.7762 -16.0618 36.9165 -32.9476 2.8823 25.0134 0.2005 -226.1992 -196.3000 -156.8799 -18.3768 13.2338 -23.4042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4024068 3.08E-9 1.934E-5 0.1312426 0.1455081 -458.2568987 -458.2559545 -458.3125833 -8.3802196,7.2231718,1.1570479,-4.4053354,0.6361079,5.7627772 C01 [X(H11O6)] -0.5978926 1.8113 -0.897621 -1.5882921 0.0849355 -0.046109 0.0814928 -1.3922525 -0.2312714 -0.0487259 -0.2264605 -1.3277744 0.4711936 0.1121918 0.345101 0.1181298 0.4330645 0.2111056 0.3843867 0.2178774 1.3755853 0.3488306 -0.0237609 0.0379003 -0.023955 0.2546233 0.1201209 0.0365435 0.1201957 0.2043285 1.4671018 0.0953092 -0.340757 0.0930221 0.3184991 -0.0361065 -0.3608494 -0.0478294 0.5118886 0.4271502 -0.309368 -0.038763 -0.3448842 1.4560886 0.0383929 -0.037165 0.0243461 0.3923962 0.4248627 -0.0108904 0.0395992 -0.0111231 0.3817913 0.1370394 0.0103652 0.0675515 0.906417 -1.0919046 0.1073129 -0.1040487 0.1100802 -1.0304964 0.0541806 -0.1097116 0.0504379 -1.0173019 0.3844683 -0.1330125 0.1445282 -0.0861101 0.672904 -0.2470888 0.0902014 -0.2302188 0.6755782 -0.7453929 -0.1567568 -0.237629 -0.162173 -1.1416365 -0.0503706 -0.2141241 -0.0809425 -1.4011682 0.2754351 0.0806732 0.0495641 0.06116 0.3913401 -0.0364455 -0.0151788 -0.0046079 0.3712586 0.8906904 -0.0198189 -0.0042238 -0.0683651 0.402161 0.046956 0.0506146 0.044552 0.3934378 0.4285738 -0.0075365 0.0128241 0.0205458 0.9300477 -0.0455091 0.0109866 0.0237788 0.3651144 -0.7085436 0.2273966 0.0867429 0.2026744 -1.4377825 -0.0425544 0.0934987 -0.0119423 -1.1372896 0.2663276 -0.0609798 -0.0637736 0.0075773 0.3661584 0.004112 -0.0579993 -0.0228982 0.4053964 -1.4666124 0.0414537 0.1330198 -0.0249432 -0.7660176 0.2366695 0.1477307 0.2053232 -1.0746584 0.380706 -0.0483486 0.0115957 0.0201404 0.2494305 -0.0610775 0.0287054 -0.0324079 0.4014355 -1.1645946 0.0211995 -0.0255712 0.0067308 -1.0879229 -0.0981533 -0.0092788 -0.0967552 -1.0446438 70.287837|-1.4860339|72.3667185|0.3721433|0.773852|71.6991091 -0.000028615 -0.000006185 -0.000012668 0.000014838 0.000016746 0.000012940 -0.000000783 0.000003202 0.000014611 0.000005639 -0.000003607 0.000011044 -0.000001771 -0.000024277 -0.000002601 -0.000024521 0.000005175 0.000034501 0.000004471 -0.000007384 0.000002681 -0.000009073 0.000007749 0.000002951 -0.000033809 0.000028734 -0.000012899 0.000024089 -0.000003523 -0.000009644 0.000055784 0.000000549 -0.000002961 -0.000010129 -0.000056793 -0.000003282 -0.000044366 0.000020074 -0.000030713 0.000016564 0.000010356 -0.000007126 -0.000001407 -0.000001641 0.000003804 0.000006600 -0.000006438 0.000009957 0.000026491 0.000017265 -0.000010596 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:.3153,.9514,-1.3075;.9374,1.3726,.089;.498,1.5448,-2.0439;-1.206,.8312,-.9198;.8475,-.5368,-1.4626;1.2242,-1.4779,.4047;-1.6653,-1.193,1.426;-1.8614,-.5371,.7235;1.3323,1.52,1.0132;.6374,1.9552,1.5209;-.6884,-1.2464,1.4407;1.2782,-.2841,1.3669;1.1936,-1.4908,-1.4358;.454,-2.038,-1.725;-2.162,.6634,-.6148;-2.4549,1.4942,-.2225;1.1753,-1.2601,1.3602; 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:.3153,.9514,-1.3075;.9374,1.3726,.089;.498,1.5448,-2.0439;-1.206,.8312,-.9198;.8475,-.5368,-1.4626;1.2242,-1.4779,.4047;-1.6653,-1.193,1.426;-1.8614,-.5371,.7235;1.3323,1.52,1.0132;.6374,1.9552,1.5209;-.6884,-1.2464,1.4407;1.2782,-.2841,1.3669;1.1936,-1.4908,-1.4358;.454,-2.038,-1.725;-2.162,.6634,-.6148;-2.4549,1.4942,-.2225;1.1753,-1.2601,1.3602; 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/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 288.3690698220 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) -0.0143773713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.585821 0.000000 0.963258 2.184583 0.000000 1.574531 2.430020 2.162558 0.000000 1.588025 2.461942 2.189311 2.526406 0.000000 3.107923 2.882201 3.957268 3.604453 2.124690 0.000000 3.999151 3.891456 4.920975 3.132264 3.884381 3.077866 0.000000 3.328468 3.447100 4.190474 2.236585 3.480935 3.241517 0.980868 0.000000 2.596826 1.015769 3.169056 3.264075 3.254963 3.060941 4.064046 3.809912 0.000000 3.018514 1.574702 3.591100 3.258599 3.892971 3.657410 3.901599 3.618180 0.964459 0.000000 3.659297 3.365883 4.619664 3.186879 3.360311 2.187496 0.978399 1.546984 3.452406 3.466178 0.000000 3.099418 2.119829 3.948136 3.555904 2.873245 1.534299 3.081204 3.214820 1.839221 2.334284 2.190714 0.000000 2.598455 3.254146 3.173089 3.378738 1.015210 1.840759 4.056049 3.860682 3.883484 4.574515 3.446158 3.052621 0.000000 3.021544 3.893078 3.597236 3.411158 1.573952 2.332849 3.890196 3.688962 4.574720 5.149245 3.457333 3.649005 0.964400 0.000000 2.588388 3.256439 3.145631 1.017389 3.349033 4.134092 2.803170 1.822829 3.948980 3.750506 3.169173 4.081669 4.071169 3.920869 0.000000 3.024255 3.408760 3.469883 1.576594 4.070459 4.771051 3.249983 2.318125 3.983851 3.579695 3.660290 4.430033 4.867653 4.816188 0.964361 0.000000 3.570331 2.933168 4.462597 3.904208 2.932395 0.981276 2.842155 3.185849 2.806062 3.263971 1.865558 0.981450 2.805569 3.262470 4.328768 4.823920 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:-.0187,-1.7261,-.1629;-.5435,-1.1152,1.2032;-.0442,-2.6867,-.2298;1.4244,-1.0993,-.2222;-.8871,-.9297,-1.2276;-1.5045,.9792,-.528;1.3543,2.0291,-.0832;1.7112,1.1175,-.1437;-.9058,-.6197,2.0125;-.1349,-.4256,2.5586;.3927,1.904,.0468;-1.2874,.8579,.986;-1.4505,-.3293,-1.8216;-.858,-.039,-2.5249;2.3085,-.5992,-.2815;2.7847,-.8249,.5262;-1.4195,1.5279,.281; 1.5750318 1.4395178 1.2795050 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= 3.05D-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 -458.402406800778 -458.402406801 1 4.568477941391e+02 -1.672144978594e+03 4.685334511057e+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. PT72.800S Tue Jul 18 13:52:54 2023 -19.10563 -19.10446 -19.10435 -19.10354 -19.09806 -19.05670 -1.00400 -0.99219 -0.98854 -0.98631 -0.97684 -0.91043 -0.51779 -0.51505 -0.51274 -0.50869 -0.50647 -0.41943 -0.40455 -0.39317 -0.39120 -0.37853 -0.36021 -0.31073 -0.30850 -0.30708 -0.30353 -0.30262 -0.26897 -0.26695 0.01632 0.06039 0.06728 0.07212 0.09944 0.11121 0.12218 0.12466 0.13371 0.15259 0.15802 0.16561 0.17179 0.18033 0.18389 0.19281 0.20464 0.21791 0.22858 0.23417 0.24281 0.25020 0.26256 0.26686 0.26965 0.27676 0.28311 0.29181 0.31926 0.33097 0.36818 0.39486 0.41458 0.45581 0.48343 0.51785 0.52518 0.52897 0.55025 0.56470 0.59919 0.61774 0.62664 0.63436 0.65200 0.66127 0.92270 0.95163 0.95759 0.96449 1.01274 1.02141 1.02581 1.03275 1.03732 1.05295 1.05819 1.07979 1.09257 1.09314 1.10104 1.14023 1.15059 1.15300 1.25125 1.26282 1.26880 1.28420 1.28866 1.29627 1.34041 1.35696 1.38409 1.39332 1.42610 1.45684 1.47262 1.49249 1.51414 1.51906 1.53651 1.54444 1.58631 1.61153 1.62192 1.66263 1.66919 1.69663 1.75643 1.77328 1.78251 1.78968 2.01025 2.02917 2.04767 2.07836 2.11463 2.14469 2.29027 2.30275 2.34193 2.39743 2.47525 2.56843 2.58402 2.60644 2.65517 2.68798 2.72164 2.72785 2.74910 2.76885 2.79337 2.85835 3.01642 3.03259 3.09660 3.10531 3.11731 3.12155 3.13979 3.15137 3.15574 3.15736 3.16870 3.20271 3.27428 3.27677 3.30677 3.32491 3.33234 3.34541 3.39128 3.67877 3.71758 3.73148 3.75380 3.78221 3.89889 3.90829 3.93487 3.93710 3.95136 3.95408 4.96084 5.00887 5.02447 5.04914 5.06236 5.09993 5.10844 5.32960 5.37800 5.38882 5.39791 5.46765 5.59241 5.67926 5.69471 5.72671 5.72945 5.78486 49.89662 49.89955 49.90441 49.93069 49.94867 50.01852 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 -1.142349 0.441019 0.299003 0.448744 0.434754 0.386527 -0.811352 0.396657 -0.781980 0.302603 0.393542 0.389455 -0.780057 0.303214 -0.792447 0.303868 -0.791201 -1.00000 2.6044 -4.4702 1.3944 5.3582 -62.6607 -59.5432 -43.6500 -6.3121 7.7887 -1.8424 -7.3760 -4.2586 11.6346 -6.3121 7.7887 -1.8424 15.1603 -52.4630 -5.0896 -6.8363 -16.4384 19.6172 20.0536 8.0167 -1.6085 -2.8892 -602.7568 -529.8004 -326.7761 -16.0617 36.9165 -32.9476 2.8823 25.0134 0.2005 -226.1992 -196.2999 -156.8799 -18.3768 13.2338 -23.4041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4024068 RMSD=4.952e-09 Dipole=-0.5978934,1.8113003,-0.8976216 Quadrupole=-8.3802227,7.223173,1.1570498,-4.4053373,0.6361119,5.7627774 PG=C01 [X(H11O6)] 0 0.3152761174 0.951381265 -1.3075273998 0 0.9373754447 1.3725625653 0.0890489247 0 0.4979871687 1.5448191233 -2.0439465891 0 -1.2060257232 0.8311947135 -0.9197866582 0 0.84745959 -0.5367594878 -1.4625836007 0 1.224186513 -1.4779128787 0.4046641072 0 -1.6652712553 -1.1930209002 1.4260013478 0 -1.8613732738 -0.5371299238 0.7235389406 0 1.3323446701 1.519977662 1.0132000743 0 0.6373666315 1.9552055138 1.5209036364 0 -0.6884395214 -1.2463870332 1.4407131831 0 1.278227072 -0.2840959911 1.3669285778 0 1.1935742039 -1.4907707828 -1.4357958935 0 0.4539643164 -2.0379748561 -1.7249542421 0 -2.162000014 0.6633994204 -0.6147652559 0 -2.4549388036 1.4942344778 -0.2224753953 0 1.1753300095 -1.2601143276 1.3602163723 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:.3153,.9514,-1.3075;.9374,1.3726,.089;.498,1.5448,-2.0439;-1.206,.8312,-.9198;.8475,-.5368,-1.4626;1.2242,-1.4779,.4047;-1.6653,-1.193,1.426;-1.8614,-.5371,.7235;1.3323,1.52,1.0132;.6374,1.9552,1.5209;-.6884,-1.2464,1.4407;1.2782,-.2841,1.3669;1.1936,-1.4908,-1.4358;.454,-2.038,-1.725;-2.162,.6634,-.6148;-2.4549,1.4942,-.2225;1.1753,-1.2601,1.3602; 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/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 288.3690698220 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) -0.0143773713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.585821 0.000000 0.963258 2.184583 0.000000 1.574531 2.430020 2.162558 0.000000 1.588025 2.461942 2.189311 2.526406 0.000000 3.107923 2.882201 3.957268 3.604453 2.124690 0.000000 3.999151 3.891456 4.920975 3.132264 3.884381 3.077866 0.000000 3.328468 3.447100 4.190474 2.236585 3.480935 3.241517 0.980868 0.000000 2.596826 1.015769 3.169056 3.264075 3.254963 3.060941 4.064046 3.809912 0.000000 3.018514 1.574702 3.591100 3.258599 3.892971 3.657410 3.901599 3.618180 0.964459 0.000000 3.659297 3.365883 4.619664 3.186879 3.360311 2.187496 0.978399 1.546984 3.452406 3.466178 0.000000 3.099418 2.119829 3.948136 3.555904 2.873245 1.534299 3.081204 3.214820 1.839221 2.334284 2.190714 0.000000 2.598455 3.254146 3.173089 3.378738 1.015210 1.840759 4.056049 3.860682 3.883484 4.574515 3.446158 3.052621 0.000000 3.021544 3.893078 3.597236 3.411158 1.573952 2.332849 3.890196 3.688962 4.574720 5.149245 3.457333 3.649005 0.964400 0.000000 2.588388 3.256439 3.145631 1.017389 3.349033 4.134092 2.803170 1.822829 3.948980 3.750506 3.169173 4.081669 4.071169 3.920869 0.000000 3.024255 3.408760 3.469883 1.576594 4.070459 4.771051 3.249983 2.318125 3.983851 3.579695 3.660290 4.430033 4.867653 4.816188 0.964361 0.000000 3.570331 2.933168 4.462597 3.904208 2.932395 0.981276 2.842155 3.185849 2.806062 3.263971 1.865558 0.981450 2.805569 3.262470 4.328768 4.823920 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:-.0187,-1.7261,-.1629;-.5435,-1.1152,1.2032;-.0442,-2.6867,-.2298;1.4244,-1.0993,-.2222;-.8871,-.9297,-1.2276;-1.5045,.9792,-.528;1.3543,2.0291,-.0832;1.7112,1.1175,-.1437;-.9058,-.6197,2.0125;-.1349,-.4256,2.5586;.3927,1.904,.0468;-1.2874,.8579,.986;-1.4505,-.3293,-1.8216;-.858,-.039,-2.5249;2.3085,-.5992,-.2815;2.7847,-.8249,.5262;-1.4195,1.5279,.281; 1.5750318 1.4395178 1.2795050 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= 3.05D-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 -458.402406800778 -458.402406801 1 4.568477941391e+02 -1.672144978594e+03 4.685334511057e+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. PT399.300S Tue Jul 18 13:53:50 2023 -19.10563 -19.10446 -19.10435 -19.10354 -19.09806 -19.05670 -1.00400 -0.99219 -0.98854 -0.98631 -0.97684 -0.91043 -0.51779 -0.51505 -0.51274 -0.50869 -0.50647 -0.41943 -0.40455 -0.39317 -0.39120 -0.37853 -0.36021 -0.31073 -0.30850 -0.30708 -0.30353 -0.30262 -0.26897 -0.26695 0.01632 0.06039 0.06728 0.07212 0.09944 0.11121 0.12218 0.12466 0.13371 0.15259 0.15802 0.16561 0.17179 0.18033 0.18389 0.19281 0.20464 0.21791 0.22858 0.23417 0.24281 0.25020 0.26256 0.26686 0.26965 0.27676 0.28311 0.29181 0.31926 0.33097 0.36818 0.39486 0.41458 0.45581 0.48343 0.51785 0.52518 0.52897 0.55025 0.56470 0.59919 0.61774 0.62664 0.63436 0.65200 0.66127 0.92270 0.95163 0.95759 0.96449 1.01274 1.02141 1.02581 1.03275 1.03732 1.05295 1.05819 1.07979 1.09257 1.09314 1.10104 1.14023 1.15059 1.15300 1.25125 1.26282 1.26880 1.28420 1.28866 1.29627 1.34041 1.35696 1.38409 1.39332 1.42610 1.45684 1.47262 1.49249 1.51414 1.51906 1.53651 1.54444 1.58631 1.61153 1.62192 1.66263 1.66919 1.69663 1.75643 1.77328 1.78251 1.78968 2.01025 2.02917 2.04767 2.07836 2.11463 2.14469 2.29027 2.30275 2.34193 2.39743 2.47525 2.56843 2.58402 2.60644 2.65517 2.68798 2.72164 2.72785 2.74910 2.76885 2.79337 2.85835 3.01642 3.03259 3.09660 3.10531 3.11731 3.12155 3.13979 3.15137 3.15574 3.15736 3.16870 3.20271 3.27428 3.27677 3.30677 3.32491 3.33234 3.34541 3.39128 3.67877 3.71758 3.73148 3.75380 3.78221 3.89889 3.90829 3.93487 3.93710 3.95136 3.95408 4.96084 5.00887 5.02447 5.04914 5.06236 5.09993 5.10844 5.32960 5.37800 5.38882 5.39791 5.46765 5.59241 5.67926 5.69471 5.72671 5.72945 5.78486 49.89662 49.89955 49.90441 49.93069 49.94867 50.01852 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 -1.142349 0.441019 0.299003 0.448744 0.434754 0.386527 -0.811352 0.396657 -0.781980 0.302603 0.393542 0.389455 -0.780057 0.303214 -0.792447 0.303868 -0.791201 -1.00000 2.6044 -4.4702 1.3944 5.3582 -62.6607 -59.5432 -43.6500 -6.3121 7.7887 -1.8424 -7.3760 -4.2586 11.6346 -6.3121 7.7887 -1.8424 15.1603 -52.4630 -5.0896 -6.8363 -16.4384 19.6172 20.0536 8.0167 -1.6085 -2.8892 -602.7568 -529.8004 -326.7761 -16.0617 36.9165 -32.9476 2.8823 25.0134 0.2005 -226.1992 -196.2999 -156.8799 -18.3768 13.2338 -23.4041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4024068 RMSD=4.952e-09 Dipole=-0.5978934,1.8113003,-0.8976216 Quadrupole=-8.3802227,7.223173,1.1570498,-4.4053373,0.6361119,5.7627774 PG=C01 [X(H11O6)] 0 0.3152761174 0.951381265 -1.3075273998 0 0.9373754447 1.3725625653 0.0890489247 0 0.4979871687 1.5448191233 -2.0439465891 0 -1.2060257232 0.8311947135 -0.9197866582 0 0.84745959 -0.5367594878 -1.4625836007 0 1.224186513 -1.4779128787 0.4046641072 0 -1.6652712553 -1.1930209002 1.4260013478 0 -1.8613732738 -0.5371299238 0.7235389406 0 1.3323446701 1.519977662 1.0132000743 0 0.6373666315 1.9552055138 1.5209036364 0 -0.6884395214 -1.2463870332 1.4407131831 0 1.278227072 -0.2840959911 1.3669285778 0 1.1935742039 -1.4907707828 -1.4357958935 0 0.4539643164 -2.0379748561 -1.7249542421 0 -2.162000014 0.6633994204 -0.6147652559 0 -2.4549388036 1.4942344778 -0.2224753953 0 1.1753300095 -1.2601143276 1.3602163723 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:.3153,.9514,-1.3075;.9374,1.3726,.089;.498,1.5448,-2.0439;-1.206,.8312,-.9198;.8475,-.5368,-1.4626;1.2242,-1.4779,.4047;-1.6653,-1.193,1.426;-1.8614,-.5371,.7235;1.3323,1.52,1.0132;.6374,1.9552,1.5209;-.6884,-1.2464,1.4407;1.2782,-.2841,1.3669;1.1936,-1.4908,-1.4358;.454,-2.038,-1.725;-2.162,.6634,-.6148;-2.4549,1.4942,-.2225;1.1753,-1.2601,1.3602; 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/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 288.3690698220 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) -0.0143773713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.585821 0.000000 0.963258 2.184583 0.000000 1.574531 2.430020 2.162558 0.000000 1.588025 2.461942 2.189311 2.526406 0.000000 3.107923 2.882201 3.957268 3.604453 2.124690 0.000000 3.999151 3.891456 4.920975 3.132264 3.884381 3.077866 0.000000 3.328468 3.447100 4.190474 2.236585 3.480935 3.241517 0.980868 0.000000 2.596826 1.015769 3.169056 3.264075 3.254963 3.060941 4.064046 3.809912 0.000000 3.018514 1.574702 3.591100 3.258599 3.892971 3.657410 3.901599 3.618180 0.964459 0.000000 3.659297 3.365883 4.619664 3.186879 3.360311 2.187496 0.978399 1.546984 3.452406 3.466178 0.000000 3.099418 2.119829 3.948136 3.555904 2.873245 1.534299 3.081204 3.214820 1.839221 2.334284 2.190714 0.000000 2.598455 3.254146 3.173089 3.378738 1.015210 1.840759 4.056049 3.860682 3.883484 4.574515 3.446158 3.052621 0.000000 3.021544 3.893078 3.597236 3.411158 1.573952 2.332849 3.890196 3.688962 4.574720 5.149245 3.457333 3.649005 0.964400 0.000000 2.588388 3.256439 3.145631 1.017389 3.349033 4.134092 2.803170 1.822829 3.948980 3.750506 3.169173 4.081669 4.071169 3.920869 0.000000 3.024255 3.408760 3.469883 1.576594 4.070459 4.771051 3.249983 2.318125 3.983851 3.579695 3.660290 4.430033 4.867653 4.816188 0.964361 0.000000 3.570331 2.933168 4.462597 3.904208 2.932395 0.981276 2.842155 3.185849 2.806062 3.263971 1.865558 0.981450 2.805569 3.262470 4.328768 4.823920 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:-.0187,-1.7261,-.1629;-.5435,-1.1152,1.2032;-.0442,-2.6867,-.2298;1.4244,-1.0993,-.2222;-.8871,-.9297,-1.2276;-1.5045,.9792,-.528;1.3543,2.0291,-.0832;1.7112,1.1175,-.1437;-.9058,-.6197,2.0125;-.1349,-.4256,2.5586;.3927,1.904,.0468;-1.2874,.8579,.986;-1.4505,-.3293,-1.8216;-.858,-.039,-2.5249;2.3085,-.5992,-.2815;2.7847,-.8249,.5262;-1.4195,1.5279,.281; 1.5750318 1.4395178 1.2795050 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 333 RedAO= T EigKep= 2.00D-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 -458.406528046451 -458.418082743882 -0.011554697430 -458.418141590214 -0.000058846332 -458.418154368581 -0.000012778367 -458.418161349621 -0.000006981040 -458.418161398282 -0.000000048661 -458.418161402576 -0.000000004294 -458.418161403043 -0.000000000467 -458.418161403 8 4.568026604454e+02 -1.672304042850e+03 4.687218944536e+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. PT964.900S Tue Jul 18 13:55:53 2023 -19.10537 -19.10422 -19.10413 -19.10331 -19.09801 -19.05648 -1.00276 -0.99106 -0.98735 -0.98511 -0.97562 -0.90966 -0.51654 -0.51372 -0.51157 -0.50747 -0.50525 -0.41909 -0.40465 -0.39338 -0.39144 -0.37880 -0.36012 -0.31090 -0.30877 -0.30727 -0.30366 -0.30295 -0.26884 -0.26676 0.01520 0.05874 0.06606 0.07006 0.09779 0.10907 0.12147 0.12384 0.13230 0.15143 0.15637 0.16404 0.17027 0.17769 0.18204 0.19096 0.20160 0.21421 0.22471 0.23055 0.23899 0.24763 0.25885 0.26123 0.26496 0.27348 0.27812 0.28922 0.31462 0.32793 0.35522 0.37298 0.39311 0.44439 0.45708 0.50107 0.50341 0.50422 0.52295 0.54503 0.55089 0.56246 0.57194 0.57771 0.59169 0.60606 0.61644 0.62909 0.63675 0.64765 0.65481 0.70499 0.70699 0.72076 0.73062 0.76747 0.77157 0.78690 0.79248 0.83330 0.83983 0.85924 0.87269 0.88657 0.89600 0.90151 0.93017 0.93841 0.94052 0.95185 0.95862 0.96602 0.97732 0.99460 0.99833 1.01359 1.01640 1.03282 1.03590 1.04297 1.05677 1.06750 1.07614 1.08694 1.09513 1.11077 1.13340 1.16469 1.16899 1.17482 1.19055 1.19901 1.20181 1.21895 1.24226 1.26833 1.31073 1.32369 1.33336 1.35389 1.36783 1.37294 1.38968 1.44406 1.45677 1.46800 1.48764 1.52446 1.53700 1.55558 1.55861 1.59484 1.60619 1.61007 1.64012 1.64580 1.65707 1.66944 1.71530 1.72209 1.76792 1.86638 1.89347 1.93898 2.00094 2.04319 2.18217 2.22634 2.22833 2.25981 2.30878 2.36216 2.44613 2.70670 2.72741 2.74650 2.76224 2.77708 2.78787 2.81293 2.83023 2.89241 2.92235 2.93230 3.11434 3.11625 3.12208 3.15993 3.16298 3.20681 3.21294 3.24870 3.25647 3.28962 3.30865 3.32249 3.34808 3.37209 3.38312 3.39795 3.42211 3.44736 3.45656 3.47040 3.49286 3.49340 3.50251 3.55051 3.56157 3.57100 3.58694 3.62252 3.67964 3.69459 3.78141 3.89247 3.91572 3.96021 3.97045 4.02737 4.05080 4.07553 4.10686 4.10760 4.12238 4.14708 4.16566 4.19716 4.21526 4.22181 4.26599 4.29727 4.33875 4.35546 4.39354 4.39699 4.66343 4.67013 4.67420 4.75424 4.77676 4.78931 4.87970 4.90485 4.93948 4.94933 4.95186 5.01386 5.02422 5.02653 5.03452 5.04933 5.07370 5.12651 5.15634 5.17016 5.20461 5.21902 5.23406 5.24430 5.25253 5.27353 5.28272 5.31564 5.31785 5.32996 5.33981 5.34791 5.35847 5.37203 5.38682 5.41395 5.42603 5.45498 5.46967 5.49096 5.50517 5.53515 5.55929 5.59288 5.59578 5.60898 5.61014 5.61802 5.62314 5.64770 5.65055 5.70688 5.71498 5.72295 5.76679 5.83945 5.91336 5.92882 5.93791 5.95513 6.85934 6.88010 6.88603 6.97460 6.99002 6.99731 7.02369 7.06009 7.07945 7.10313 7.17308 14.34401 14.35864 14.36613 14.37821 14.38208 14.39006 14.39627 14.40186 14.40277 14.40808 14.43082 14.45245 14.46290 14.46859 14.48269 14.49483 14.50326 14.55178 14.56371 14.66053 14.67593 14.68318 14.68783 14.70833 14.93963 15.03804 15.04180 15.04582 15.09153 15.09248 50.03358 50.03851 50.04243 50.05019 50.07481 50.13365 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 -1.181742 0.557574 0.265790 0.560345 0.552791 0.418438 -0.885267 0.439778 -0.864298 0.281585 0.436218 0.422548 -0.862003 0.281293 -0.870772 0.286368 -0.838647 -1.00000 2.4438 -4.1224 1.3342 4.9746 -61.4784 -58.7467 -43.4139 -5.9910 7.4183 -1.7945 -6.9321 -4.2004 11.1324 -5.9910 7.4183 -1.7945 14.6503 -48.8499 -4.6928 -6.6971 -15.2838 18.7705 19.1241 8.1628 -1.5487 -2.8146 -594.4812 -521.6482 -325.5061 -14.5119 35.7216 -30.5489 3.1236 23.6063 -0.1815 -222.2821 -192.2749 -156.6666 -18.0293 12.4172 -22.6780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4181614 RMSD=9.201e-09 Dipole=-0.5643539,1.6876043,-0.8147953 Quadrupole=-7.9116964,6.8765362,1.0351602,-4.2038926,0.614055,5.5606235 PG=C01 [X(H11O6)] 0 0.3152761174 0.951381265 -1.3075273998 0 0.9373754447 1.3725625653 0.0890489247 0 0.4979871687 1.5448191233 -2.0439465891 0 -1.2060257232 0.8311947135 -0.9197866582 0 0.84745959 -0.5367594878 -1.4625836007 0 1.224186513 -1.4779128787 0.4046641072 0 -1.6652712553 -1.1930209002 1.4260013478 0 -1.8613732738 -0.5371299238 0.7235389406 0 1.3323446701 1.519977662 1.0132000743 0 0.6373666315 1.9552055138 1.5209036364 0 -0.6884395214 -1.2463870332 1.4407131831 0 1.278227072 -0.2840959911 1.3669285778 0 1.1935742039 -1.4907707828 -1.4357958935 0 0.4539643164 -2.0379748561 -1.7249542421 0 -2.162000014 0.6633994204 -0.6147652559 0 -2.4549388036 1.4942344778 -0.2224753953 0 1.1753300095 -1.2601143276 1.3602163723