Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization basicity/ CONF77 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0058,.3419,-.576;-.6972,-.4266,-.4598;.9,.1427,-.1004;4.5172,-.4367,-1.7412;-4.7015,-.8019,.6257;-1.0877,3.3205,-.4889;2.1571,-.0689,.5604;2.2112,-.7938,1.188;-1.6087,-1.5301,-.2895;-1.8014,-2.0519,-1.0722;2.981,-.0971,.0181;-2.4597,-1.3802,.1857;-3.8843,-1.1015,1.03;-4.1358,-1.6895,1.7459;4.4279,-.2266,-.8093;5.1876,.3114,-.5755;-1.0431,2.6041,.1498;-.8418,3.0047,.9995;-.3846,1.2223,-.285; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187982/Gau-19238.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187982/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 basicity/ CONF77 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0402 1.0422 1.0017 1.4413 1.436 0.9595 0.9597 0.9608 0.9604 0.9867 0.9601 0.9862 1.6718 1.6793 0.9599 0.9598 0.9607 1.5913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 112.6747 111.441 111.3531 117.4674 118.8353 106.889 116.5311 119.0928 107.5926 124.2199 106.401 119.7065 125.3284 106.5978 121.401 106.6649 119.0134 121.1373 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 7 9 1 1 1 7 9 1 2 3 11 12 19 2 3 11 12 19 9 7 15 13 17 9 7 15 13 17 8 18 10 6 5 8 18 10 6 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.8504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8744 181.5572 179.1651 178.115 181.2592 181.5461 185.5834 181.4542 181.3974 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 -12.3207 119.9239 113.7076 -114.0478 -109.6275 117.8729 124.4095 -8.0901 -121.2863 101.9677 111.7574 -24.9886 -21.0663 128.341 114.1536 -96.4392 88.3697 -129.619 -47.5214 94.4898 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 216 A 210 A 320 216 271.3073813955 19 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= 210 RedAO= T EigKep= 5.27D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 26 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00072 0.00150 0.00208 0.00230 0.00231 0.00274 0.00523 0.00558 0.00601 0.00930 0.01081 0.01596 0.01784 0.01832 0.02158 0.02327 0.02734 0.02979 0.03607 0.03638 0.03928 0.06772 0.07472 0.08331 0.09937 0.10829 0.13025 0.13652 0.13783 0.14232 0.15759 0.15850 0.16020 0.16086 0.16108 0.16270 0.16555 0.37252 0.41046 0.46472 0.49750 0.50175 0.55323 0.55381 0.55426 0.55439 0.55526 0.55550 0.55685 0.56416 -2.18076966e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94574 1.94972 1.88608 2.79332 2.78323 1.81989 1.82038 1.82130 1.81793 1.86140 1.81836 1.85968 3.22412 3.23985 1.82064 1.82013 1.82063 3.05391 1.99609 1.98152 1.97568 2.16750 2.13697 1.88644 2.12103 2.20272 1.88995 2.20537 1.86025 2.16555 2.22901 1.86419 2.18856 1.87066 2.14924 2.21561 3.12257 3.11989 3.16113 3.14048 3.15042 3.20462 3.19930 3.12762 3.17437 3.20194 -0.55749 2.09743 1.76357 -1.86470 -1.91754 1.64582 2.04404 -0.67579 -1.89888 1.60608 2.04396 -0.73427 -1.24989 1.95727 1.47222 -1.60381 1.52694 -1.99163 -1.23887 1.52575 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00001 -0.00000 -0.00000 -0.00000 -0.00015 -0.00001 0.00015 0.00015 -0.00004 0.00021 -0.00005 0.00019 -0.00000 0.00000 -0.00012 0.00000 0.00012 -0.00002 -0.00002 0.00010 0.00000 0.00001 0.00010 0.00002 -0.00004 0.00010 -0.00003 0.00001 0.00003 -0.00001 0.00025 -0.00005 0.00009 0.00005 0.00035 0.00041 0.00072 0.00048 -0.00009 0.00008 -0.00049 0.00043 0.00001 0.00009 -0.00033 0.00106 -0.00009 0.00127 0.00012 0.00017 0.00019 -0.00033 -0.00031 0.00000 -0.00001 -0.00000 -0.00000 0.00005 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00018 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00003 0.00003 0.00002 -0.00010 0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00013 0.00002 0.00010 -0.00010 0.00004 0.00006 0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00005 -0.00006 0.00001 -0.00002 -0.00003 -0.00002 -0.00007 -0.00008 -0.00002 -0.00014 0.00007 -0.00005 0.00004 -0.00002 -0.00004 -0.00009 -0.00003 -0.00000 -0.00009 -0.00007 0.00008 -0.00005 -0.00006 -0.00020 0.00011 0.00006 0.00013 0.00008 0.00001 -0.00002 0.00000 -0.00007 0.00004 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00023 -0.00006 0.00000 0.00001 0.00000 -0.00013 0.00002 0.00018 0.00018 -0.00014 0.00025 -0.00004 0.00022 -0.00004 0.00002 -0.00025 0.00002 0.00022 -0.00012 0.00001 0.00017 0.00002 -0.00003 0.00012 -0.00002 -0.00003 0.00005 -0.00009 0.00002 0.00001 -0.00004 0.00023 -0.00012 0.00000 0.00002 0.00021 0.00048 0.00067 0.00051 -0.00010 0.00004 -0.00058 0.00041 0.00000 0.00000 -0.00040 0.00114 -0.00014 0.00121 -0.00008 0.00029 0.00026 -0.00020 -0.00023 1.94575 1.94970 1.88608 2.79325 2.78327 1.81990 1.82038 1.82130 1.81794 1.86143 1.81836 1.85969 3.22388 3.23979 1.82064 1.82014 1.82063 3.05378 1.99611 1.98170 1.97586 2.16737 2.13722 1.88641 2.12125 2.20267 1.88997 2.20512 1.86027 2.16577 2.22889 1.86421 2.18872 1.87068 2.14920 2.21573 3.12255 3.11986 3.16117 3.14039 3.15044 3.20464 3.19926 3.12785 3.17425 3.20194 -0.55746 2.09764 1.76405 -1.86403 -1.91703 1.64572 2.04408 -0.67636 -1.89847 1.60608 2.04396 -0.73467 -1.24874 1.95712 1.47343 -1.60388 1.52723 -1.99137 -1.23907 1.52552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001217 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.090096e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0296 1.0317 0.9981 1.4782 1.4728 0.963 0.9633 0.9638 0.962 0.985 0.9622 0.9841 1.7061 1.7145 0.9634 0.9632 0.9634 1.6161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 114.3675 113.5325 113.1981 124.1889 122.4393 108.0852 121.5263 126.2064 108.2859 126.3582 106.5844 124.0766 127.7128 106.8104 125.3951 107.1807 123.1422 126.9452 -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 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 7 9 1 1 1 7 9 2 3 11 12 19 2 3 11 12 9 7 15 13 17 9 7 15 13 8 18 10 6 5 8 18 10 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.9104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7566 181.1193 179.9362 180.5059 183.6114 183.3062 179.1995 181.8779 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 -31.9416 120.1739 101.0452 -106.8393 -109.867 94.2987 117.1147 -38.7197 -108.7977 92.0215 117.1101 -42.0707 -71.6133 112.1432 84.3521 -91.8914 87.4872 -114.1119 -70.982 -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) -0.0113245840 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0058,.3419,-.576;-.6972,-.4266,-.4598;.8999,.1427,-.1004;4.5173,-.4367,-1.7412;-4.7015,-.8019,.6257;-1.0876,3.3205,-.4888;2.1571,-.0689,.5604;2.2112,-.7939,1.188;-1.6087,-1.5301,-.2896;-1.8013,-2.0519,-1.0722;2.981,-.0971,.0181;-2.4597,-1.3802,.1857;-3.8843,-1.1015,1.03;-4.1358,-1.6895,1.7459;4.4279,-.2266,-.8093;5.1876,.3113,-.5754;-1.0431,2.6041,.1498;-.8418,3.0047,.9995;-.3846,1.2223,-.285; 0.000000 1.040246 0.000000 1.042177 1.733234 0.000000 4.735157 5.369593 4.014068 0.000000 4.980171 4.165776 5.726763 9.524764 0.000000 3.170218 3.767513 3.768259 6.862924 5.594322 0.000000 2.477553 3.052207 1.435971 3.317078 6.898005 4.808052 0.000000 3.052276 3.362854 2.063141 3.745083 6.935543 5.533714 0.960388 0.000000 2.481040 1.441339 3.021121 6.389823 3.306589 4.882567 4.127818 4.161321 0.000000 3.033197 2.058064 3.613502 6.556006 3.585526 5.450873 4.718811 4.774039 0.960134 0.000000 3.076784 3.723739 2.098196 2.360228 7.738674 5.337692 0.986742 1.564169 4.818034 5.280247 0.000000 3.093084 2.105302 3.699744 7.299372 2.356627 4.943035 4.814033 4.813065 0.986188 1.570605 5.592464 0.000000 4.439102 3.582292 5.071018 8.871761 0.959680 5.448160 6.147038 6.105338 2.665235 3.108215 7.011828 1.679308 0.000000 5.155033 4.275959 5.667834 9.412992 1.537100 6.275744 6.605482 6.434095 3.248805 3.677278 7.494642 2.310676 0.959927 0.000000 4.476068 5.140893 3.617372 0.959498 9.259391 6.565520 2.656575 3.037198 6.197541 6.496491 1.671791 7.054053 8.558135 9.055697 0.000000 5.193464 5.932005 4.317178 1.538821 10.023792 6.959969 3.258600 3.631808 7.047123 7.394388 2.321237 7.869023 9.320592 9.814134 0.959796 0.000000 2.592428 3.110757 3.145896 6.613611 5.021144 0.960750 4.189856 4.818135 4.195826 4.873069 4.848431 4.228801 4.751777 5.526978 6.234155 6.678631 0.000000 3.204957 3.731544 3.526276 6.933548 5.433913 1.541193 4.316630 4.877031 4.776419 5.548107 5.019776 4.744138 5.110672 5.782970 6.440725 6.788831 0.960663 0.000000 1.001660 1.687367 1.688094 5.375944 4.854137 2.222212 2.973599 3.601779 3.012330 3.653361 3.627678 3.361609 4.401999 5.164743 5.053155 5.653624 1.591283 2.244102 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1104,.3171,-.5843;-.6578,-.384,-.5616;.9143,.0521,.0238;4.6656,-.8887,-1.0509;-4.7956,-.375,-.0801;-.6962,3.3807,-.7017;2.0359,-.2511,.8676;1.9306,-.9605,1.5064;-1.6812,-1.3978,-.5136;-1.8033,-1.9219,-1.3087;2.9246,-.3668,.4547;-2.5756,-1.1604,-.1727;-4.0776,-.7342,.4457;-4.4843,-1.2777,1.1244;4.4596,-.646,-.1458;5.2224,-.1708,.191;-.8117,2.6811,-.0534;-.702,3.0856,.811;-.2252,1.2351,-.3656; 2.2042834 0.5894377 0.4957047 -19.30480 -19.29646 -19.28037 -19.27684 -19.27655 -19.27490 -1.21447 -1.18601 -1.17669 -1.17257 -1.16195 -1.15661 -0.72518 -0.72370 -0.70660 -0.69506 -0.69157 -0.69044 -0.68798 -0.59793 -0.56831 -0.56398 -0.53938 -0.52447 -0.51020 -0.49010 -0.47809 -0.47436 -0.47181 -0.46974 -0.12789 -0.10876 -0.10643 -0.07831 -0.06581 -0.03436 -0.02411 -0.02303 -0.01884 -0.01719 -0.00713 -0.00420 0.02007 0.02386 0.03331 0.04010 0.04318 0.05222 0.06271 0.07154 0.07921 0.08426 0.09381 0.09642 0.11675 0.12582 0.13078 0.13572 0.14437 0.15885 0.16564 0.18428 0.19595 0.20021 0.20174 0.21656 0.24392 0.34617 0.35517 0.36211 0.36397 0.37098 0.37804 0.37828 0.37989 0.42045 0.44864 0.47285 0.49400 0.51158 0.74434 0.77825 0.78090 0.79209 0.79382 0.80567 0.82007 0.83742 0.84287 0.86775 0.87200 0.87455 0.87898 0.89322 0.91591 0.92258 0.92942 0.97306 1.06747 1.07476 1.10913 1.11461 1.11821 1.12653 1.15018 1.16000 1.17162 1.19161 1.21177 1.23554 1.25468 1.26100 1.27533 1.30263 1.31732 1.32466 1.40068 1.42307 1.43856 1.47112 1.47909 1.51094 1.53304 1.56236 1.57440 1.58945 1.62326 1.78922 1.80639 1.82932 1.83927 1.84368 1.88871 1.90626 1.92604 1.94988 1.95438 1.96407 2.08315 2.10232 2.17160 2.17196 2.19417 2.24525 2.25480 2.26664 2.33076 2.35722 2.41755 2.42663 2.43537 2.55775 2.57252 2.59207 2.62425 2.65335 2.97247 2.97373 2.97850 2.98284 2.99049 3.00652 3.00752 3.01868 3.08966 3.10460 3.11759 3.13979 3.15255 3.16324 3.16649 3.17542 3.18999 3.51245 3.52878 3.54061 3.54563 3.56785 3.59927 3.70253 3.71787 3.72082 3.72604 3.74086 3.75509 3.76991 4.78425 4.79762 4.81519 4.81692 4.81978 4.90390 5.15421 5.17550 5.21466 5.22782 5.29343 5.46549 5.48116 5.48671 5.53925 5.54311 5.68883 5.77431 49.69178 49.70639 49.71636 49.75044 49.76607 49.78218 1-A. -0.6482 1.0514 -0.5493 1.3518 30.0501 -16.3107 -30.1276 3.4499 -2.8277 0.8543 35.5128 -10.8479 -24.6649 3.4499 -2.8277 0.8543 20.7034 62.4211 1.3982 -21.8867 -46.0904 -9.1351 -0.9818 -7.0838 -4.3528 6.2232 101.6058 -197.6151 -88.4015 137.1149 -149.9379 -15.0413 3.4122 -9.6994 1.4047 -343.8894 -227.8033 -46.1506 -5.2842 -5.2613 -0.0877 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0374,.476,-.5791;-.7912,-.225,-.5582;.8264,.1869,-.0945;4.7386,-.9004,-1.3981;-4.6906,-1.1425,1.1824;-.9052,3.5831,-.692;2.0966,-.163,.5637;2.1662,-.7309,1.3371;-1.8232,-1.2831,-.5745;-2.0622,-1.7404,-1.3867;2.9507,-.206,.0749;-2.5646,-1.3819,.0651;-3.8221,-1.5579,1.2171;-3.897,-2.3014,1.8252;4.4423,-.2505,-.7521;5.1751,.3592,-.6142;-.8531,2.8946,-.0196;-.8789,3.3321,.8383;-.3397,1.3939,-.3297; 0.000000 1.029642 0.000000 1.031748 1.732419 0.000000 5.037352 5.633859 4.264626 0.000000 5.232160 4.367692 5.816785 9.778909 0.000000 3.227992 3.812168 3.858695 7.242444 6.338350 0.000000 2.503664 3.098722 1.472820 3.372308 6.885393 4.961957 0.000000 3.159804 3.548851 2.164947 3.758555 6.870908 5.671131 0.962008 0.000000 2.506781 1.478160 3.067873 6.624383 3.365719 4.953463 4.232667 4.458105 0.000000 3.108805 2.144365 3.705166 6.852499 3.723693 5.491909 4.856769 5.130058 0.962234 0.000000 3.133912 3.795144 2.166985 2.418363 7.777742 5.460149 0.985012 1.576081 4.936854 5.442439 0.000000 3.202199 2.207246 3.739727 7.463878 2.413600 5.289486 4.843704 4.941904 0.984101 1.577520 5.639298 0.000000 4.657011 3.756943 5.135486 8.975367 0.963301 6.211533 6.115899 6.046373 2.698279 3.148034 7.000255 1.714453 0.000000 5.328374 4.431445 5.673354 9.323365 1.544657 7.065021 6.487463 6.282268 3.331026 3.741292 7.371906 2.391348 0.963439 0.000000 4.541531 5.237212 3.701214 0.963044 9.378091 6.580011 2.690987 3.126660 6.352590 6.703123 1.706128 7.144599 8.595833 8.966193 0.000000 5.213859 5.995089 4.383036 1.546505 10.139766 6.882519 3.337247 3.748233 7.188560 7.575198 2.396291 7.962156 9.379705 9.763804 0.963173 0.000000 2.613002 3.166298 3.187088 6.897017 5.698216 0.963789 4.288320 4.909287 4.324570 4.981316 4.908261 4.607046 5.492633 6.298139 6.202387 6.566593 0.000000 3.297624 3.822372 3.697285 7.380463 5.888108 1.551017 4.598288 5.101880 4.918088 5.663983 5.269346 5.065698 5.719951 6.466723 6.609050 6.899116 0.963433 0.000000 0.998070 1.696151 1.694672 5.674003 5.258390 2.289894 3.026195 3.684136 3.070388 3.729357 3.681045 3.579319 4.820087 5.563574 5.074489 5.618200 1.616061 2.326262 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1132,.4846,-.5299;-.7268,-.0963,-.6609;.8485,.0459,.0458;4.7156,-1.5466,-.7887;-4.9266,-.5074,.4658;-.2833,3.6881,-.5401;1.9483,-.5221,.8438;1.8249,-1.132,1.5775;-1.8842,-.9863,-.8915;-2.0653,-1.3617,-1.7588;2.8494,-.6676,.4735;-2.7166,-1.0052,-.3669;-4.1395,-1.0489,.5886;-4.4052,-1.8023,1.127;4.4236,-.8929,-.1446;5.2072,-.407,.134;-.4262,2.9667,.0829;-.5138,3.3598,.9581;-.0898,1.4237,-.2598; 1.8236957 0.5803825 0.4772147 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 6.47D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 -2.55028133e-01 4.13646424e-01 -2.16116214e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000342398 0.000597861 0.000258343 0.001429792 0.001544653 -0.000171560 -0.001573378 0.000618804 -0.001011599 0.000595709 -0.001485979 -0.003790267 -0.003448343 0.001855634 -0.001465316 -0.000917690 0.002988607 -0.002431812 0.000026322 0.000520396 -0.000324191 0.000557832 -0.001930737 0.002727854 0.000301769 0.000311205 0.000515942 -0.000595538 -0.002667211 -0.002125477 0.001111532 -0.000112293 -0.000082806 -0.000982085 -0.000295716 0.000423418 0.003322627 0.000252077 -0.001054616 -0.001109029 -0.002182803 0.003491532 -0.002664671 -0.000050718 0.001644327 0.003486200 0.001901526 0.001156444 0.000339624 -0.002173987 -0.000720136 0.000018900 0.001588846 0.003528602 0.000442826 -0.001280165 -0.000568682 0.003790267 0.001704347 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209365866588 -459.209367356430 -0.000001489842 -459.209367365012 -0.000000008582 -459.209367372169 -0.000000007158 -459.209367372651 -0.000000000482 -459.209367372677 -0.000000000026 -459.209367373 6 4.577452523200e+02 -1.609323557735e+03 4.261804493262e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT3702.600S Tue Jul 18 19:12:57 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.715963 0.517848 0.526566 0.308435 0.307322 0.311767 -0.707800 0.299649 -0.716507 0.307265 0.475877 0.476853 -0.605034 0.306163 -0.607582 0.307327 -0.597494 0.310151 0.495155 1.00000 -19.31346 -19.29327 -19.27537 -19.27182 -19.27175 -19.27121 -1.21875 -1.18070 -1.16863 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70297 -0.68942 -0.68835 -0.68457 -0.68173 -0.59277 -0.56296 -0.56049 -0.53565 -0.52196 -0.51489 -0.48521 -0.47014 -0.46969 -0.46666 -0.46328 -0.12485 -0.10627 -0.10435 -0.07638 -0.06517 -0.03173 -0.02399 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02069 0.02355 0.03027 0.03831 0.04623 0.05414 0.06236 0.07005 0.07997 0.08757 0.09196 0.09956 0.10601 0.10967 0.12516 0.13251 0.15263 0.15532 0.15970 0.17645 0.18581 0.19229 0.19872 0.20574 0.23694 0.35146 0.35876 0.36232 0.36700 0.37670 0.37907 0.38129 0.38199 0.43093 0.45935 0.46548 0.49105 0.50277 0.74286 0.77492 0.78474 0.79026 0.80139 0.82150 0.83325 0.83969 0.85009 0.86638 0.86909 0.87137 0.88619 0.89299 0.91568 0.92470 0.93221 0.96017 1.10032 1.10218 1.10573 1.11762 1.12074 1.14655 1.15243 1.15476 1.19402 1.19657 1.22637 1.24087 1.26340 1.26380 1.30103 1.32788 1.33172 1.36123 1.39084 1.39858 1.40079 1.46501 1.48014 1.49238 1.52936 1.55946 1.58084 1.59044 1.60449 1.80720 1.82539 1.83242 1.83928 1.84478 1.86644 1.89859 1.91258 1.93748 1.95247 1.96169 2.13792 2.14786 2.20628 2.21935 2.23034 2.23526 2.24801 2.26312 2.32306 2.33680 2.41785 2.42448 2.42617 2.54826 2.56886 2.58800 2.62129 2.63423 2.93253 2.93666 2.94898 2.97657 2.98305 2.99198 3.00046 3.00149 3.01242 3.02118 3.11880 3.13262 3.15293 3.17051 3.17172 3.18441 3.19455 3.53088 3.54464 3.55236 3.57767 3.57907 3.59471 3.70009 3.71488 3.71970 3.72955 3.73636 3.74383 3.75430 4.77964 4.79506 4.79907 4.80626 4.82301 4.86528 5.16221 5.17608 5.21320 5.22169 5.26821 5.46456 5.47596 5.48253 5.53707 5.54247 5.67126 5.74711 49.68605 49.70946 49.71659 49.74398 49.76839 49.78276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.717673 0.544474 0.539757 0.312242 0.309965 0.317618 -0.738932 0.309123 -0.744027 0.311218 0.487109 0.484293 -0.617699 0.308088 -0.623376 0.309669 -0.623382 0.317793 0.513741 1.00000 -2.30011397e-01 2.60354035e-01 2.42052410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5846 0.6618 0.6152 1.0762 30.3344 -10.2715 -29.7763 -0.4927 -3.3701 0.9726 33.5722 -7.0337 -26.5385 -0.4927 -3.3701 0.9726 25.6278 72.4819 -0.5399 -11.2694 -76.7031 9.8532 -7.5025 -7.9206 4.2430 9.5896 145.5402 -173.0488 -101.0971 10.8812 -194.5330 -12.3365 1.5978 14.5951 8.6229 -269.9247 -262.4421 -55.2805 -0.9392 -38.6142 7.3267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2093674 9.535E-9 6.067E-6 22.8780244,-4.7544442,-18.1235801,3.5442071,-8.6919857,-1.188977 C01 [X(H13O6)] -0.2313214 0.2418074 0.2594193 -0.000000929 0.000001314 0.000010764 0.000002002 0.000003234 0.000004124 -0.000014497 -0.000002715 -0.000002161 -0.000004452 -0.000005919 -0.000002074 0.000000306 0.000004393 -0.000005993 0.000000053 -0.000000093 -0.000002221 0.000008383 0.000007129 -0.000002750 -0.000008103 -0.000004051 0.000001508 0.000004976 -0.000002776 -0.000011563 -0.000003514 -0.000003890 -0.000000200 0.000020226 -0.000006012 -0.000009062 -0.000006785 0.000007460 0.000004780 0.000008337 -0.000009843 0.000003676 -0.000003874 0.000001328 0.000003152 -0.000008264 0.000008279 0.000011175 0.000003633 0.000001345 -0.000001286 0.000001451 -0.000001242 0.000003317 -0.000000931 0.000001424 0.000001113 0.000001983 0.000000636 -0.000006300 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0374,.476,-.5791;-.7912,-.225,-.5582;.8264,.1869,-.0945;4.7386,-.9004,-1.3981;-4.6906,-1.1426,1.1824;-.9052,3.5831,-.692;2.0966,-.163,.5637;2.1662,-.7309,1.3371;-1.8232,-1.2831,-.5745;-2.0622,-1.7404,-1.3867;2.9507,-.206,.0749;-2.5646,-1.3819,.0651;-3.8221,-1.5579,1.2171;-3.897,-2.3014,1.8252;4.4423,-.2505,-.7521;5.1751,.3592,-.6142;-.8531,2.8946,-.0196;-.8789,3.3321,.8383;-.3397,1.3939,-.3297; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization basicity/ CONF77 gas EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0374,.476,-.5791;-.7912,-.225,-.5582;.8264,.1869,-.0945;4.7386,-.9004,-1.3981;-4.6906,-1.1425,1.1824;-.9052,3.5831,-.692;2.0966,-.163,.5637;2.1662,-.7309,1.3371;-1.8232,-1.2831,-.5745;-2.0622,-1.7404,-1.3867;2.9507,-.206,.0749;-2.5646,-1.3819,.0651;-3.8221,-1.5579,1.2171;-3.897,-2.3014,1.8252;4.4423,-.2505,-.7521;5.1751,.3592,-.6142;-.8531,2.8946,-.0196;-.8789,3.3321,.8383;-.3397,1.3939,-.3297; Optimization basicity/ CONF77 gas 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/gas/CONF77/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0296 1.0317 0.9981 1.4782 1.4728 0.963 0.9633 0.9638 0.962 0.985 0.9622 0.9841 1.7061 1.7145 0.9634 0.9632 0.9634 1.6161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 114.3675 113.5325 113.1981 124.1889 122.4393 108.0852 121.5263 126.2064 108.2859 126.3582 106.5844 124.0766 127.7128 106.8104 125.3951 107.1807 123.1422 126.9452 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 7 9 1 1 1 7 9 1 2 3 11 12 19 2 3 11 12 19 9 7 15 13 17 9 7 15 13 17 8 18 10 6 5 8 18 10 6 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7566 181.1193 179.9362 180.5059 183.6114 183.3062 179.1995 181.8779 183.4576 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 -31.9416 120.1739 101.0452 -106.8393 -109.867 94.2987 117.1147 -38.7197 -108.7977 92.0215 117.1101 -42.0707 -71.6133 112.1432 84.3521 -91.8914 87.4872 -114.1119 -70.982 87.4189 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. 0.00028 0.00034 0.00042 0.00055 0.00068 0.00107 0.00114 0.00169 0.00191 0.00199 0.00517 0.00891 0.01159 0.01361 0.01473 0.01635 0.01696 0.01900 0.02056 0.02077 0.02106 0.02159 0.02375 0.02447 0.02619 0.02746 0.02952 0.03077 0.03177 0.03721 0.04444 0.07407 0.07897 0.09271 0.09332 0.10260 0.10301 0.10365 0.35335 0.36253 0.42745 0.46338 0.46615 0.53377 0.53416 0.53519 0.53835 0.53916 0.54023 0.54045 0.54130 Angle between quadratic step and forces= 62.30 degrees. 1 2 0.00104634 0.00000065 0.00000049 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94574 1.94972 1.88608 2.79332 2.78323 1.81989 1.82038 1.82130 1.81793 1.86140 1.81836 1.85968 3.22412 3.23985 1.82064 1.82013 1.82063 3.05391 1.99609 1.98152 1.97568 2.16750 2.13697 1.88644 2.12103 2.20272 1.88995 2.20537 1.86025 2.16555 2.22901 1.86419 2.18856 1.87066 2.14924 2.21561 3.12257 3.11989 3.16113 3.14048 3.15042 3.20462 3.19930 3.12762 3.17437 3.20194 -0.55749 2.09743 1.76357 -1.86470 -1.91754 1.64582 2.04404 -0.67579 -1.89888 1.60608 2.04396 -0.73427 -1.24989 1.95727 1.47222 -1.60381 1.52694 -1.99163 -1.23887 1.52575 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00000 0.00008 0.00014 0.00001 0.00001 0.00000 0.00001 0.00006 0.00000 0.00002 -0.00059 -0.00010 -0.00000 0.00000 0.00000 -0.00004 0.00005 0.00013 0.00008 -0.00063 0.00037 -0.00000 0.00042 -0.00027 0.00003 -0.00078 0.00001 0.00074 -0.00052 0.00004 0.00048 0.00001 -0.00005 0.00012 -0.00011 -0.00011 -0.00012 -0.00027 0.00001 -0.00006 -0.00017 0.00004 -0.00020 -0.00004 0.00156 0.00092 0.00179 0.00115 0.00070 0.00012 0.00044 -0.00014 0.00032 0.00003 0.00004 -0.00024 0.00064 0.00045 -0.00016 -0.00036 0.00041 0.00039 0.00005 0.00002 -0.00003 -0.00002 -0.00000 0.00008 0.00014 0.00001 0.00001 0.00000 0.00001 0.00006 0.00000 0.00002 -0.00059 -0.00010 -0.00000 0.00000 0.00000 -0.00004 0.00005 0.00013 0.00008 -0.00063 0.00037 -0.00000 0.00042 -0.00027 0.00003 -0.00078 0.00001 0.00074 -0.00052 0.00004 0.00048 0.00001 -0.00005 0.00012 -0.00011 -0.00011 -0.00012 -0.00027 0.00001 -0.00006 -0.00017 0.00004 -0.00020 -0.00004 0.00156 0.00092 0.00179 0.00115 0.00070 0.00012 0.00044 -0.00014 0.00032 0.00003 0.00004 -0.00024 0.00064 0.00045 -0.00016 -0.00036 0.00041 0.00039 0.00005 0.00002 1.94571 1.94970 1.88607 2.79340 2.78337 1.81990 1.82038 1.82130 1.81794 1.86146 1.81836 1.85970 3.22352 3.23975 1.82064 1.82014 1.82063 3.05387 1.99614 1.98164 1.97576 2.16688 2.13734 1.88644 2.12145 2.20244 1.88997 2.20459 1.86026 2.16629 2.22849 1.86423 2.18904 1.87067 2.14918 2.21573 3.12246 3.11978 3.16101 3.14021 3.15043 3.20456 3.19912 3.12766 3.17417 3.20190 -0.55592 2.09835 1.76537 -1.86354 -1.91684 1.64594 2.04448 -0.67593 -1.89856 1.60611 2.04400 -0.73452 -1.24924 1.95771 1.47206 -1.60417 1.52735 -1.99124 -1.23882 1.52577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.003588 0.001046 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.962679e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 266.1993626601 19 19 19 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) -0.0108739445 0.000000 1.029642 0.000000 1.031748 1.732419 0.000000 5.037352 5.633859 4.264626 0.000000 5.232160 4.367692 5.816785 9.778909 0.000000 3.227992 3.812168 3.858695 7.242444 6.338350 0.000000 2.503664 3.098722 1.472820 3.372308 6.885393 4.961957 0.000000 3.159804 3.548851 2.164947 3.758555 6.870908 5.671131 0.962008 0.000000 2.506781 1.478160 3.067873 6.624383 3.365719 4.953463 4.232667 4.458105 0.000000 3.108805 2.144365 3.705166 6.852499 3.723693 5.491909 4.856769 5.130058 0.962234 0.000000 3.133912 3.795144 2.166985 2.418363 7.777742 5.460149 0.985012 1.576081 4.936854 5.442439 0.000000 3.202199 2.207246 3.739727 7.463878 2.413600 5.289486 4.843704 4.941904 0.984101 1.577520 5.639298 0.000000 4.657011 3.756943 5.135486 8.975367 0.963301 6.211533 6.115899 6.046373 2.698279 3.148034 7.000255 1.714453 0.000000 5.328374 4.431445 5.673354 9.323365 1.544657 7.065021 6.487463 6.282268 3.331026 3.741292 7.371906 2.391348 0.963439 0.000000 4.541531 5.237212 3.701214 0.963044 9.378091 6.580011 2.690987 3.126660 6.352590 6.703123 1.706128 7.144599 8.595833 8.966193 0.000000 5.213859 5.995089 4.383036 1.546505 10.139766 6.882519 3.337247 3.748233 7.188560 7.575198 2.396291 7.962156 9.379705 9.763804 0.963173 0.000000 2.613002 3.166298 3.187088 6.897017 5.698216 0.963789 4.288320 4.909287 4.324570 4.981316 4.908261 4.607046 5.492633 6.298139 6.202387 6.566593 0.000000 3.297624 3.822372 3.697285 7.380463 5.888108 1.551017 4.598288 5.101880 4.918088 5.663983 5.269346 5.065698 5.719951 6.466723 6.609050 6.899116 0.963433 0.000000 0.998070 1.696151 1.694672 5.674003 5.258390 2.289894 3.026195 3.684136 3.070388 3.729357 3.681045 3.579319 4.820087 5.563574 5.074489 5.618200 1.616061 2.326262 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1132,.4846,-.5299;-.7268,-.0963,-.6609;.8485,.0459,.0458;4.7156,-1.5466,-.7887;-4.9266,-.5074,.4658;-.2833,3.6881,-.5401;1.9483,-.5221,.8438;1.8249,-1.132,1.5775;-1.8842,-.9863,-.8915;-2.0653,-1.3617,-1.7588;2.8494,-.6676,.4735;-2.7166,-1.0052,-.3669;-4.1395,-1.0489,.5886;-4.4052,-1.8023,1.127;4.4236,-.8929,-.1446;5.2072,-.407,.134;-.4262,2.9667,.0829;-.5138,3.3598,.9581;-.0898,1.4237,-.2598; 1.8236957 0.5803825 0.4772147 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= 210 RedAO= T EigKep= 6.47D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209367372685 -459.209367373 1 4.577452504788e+02 -1.609323573085e+03 4.261804665180e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.22D+01 1.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.42D-01 1.76D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 6.32D-03 1.04D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.92D-05 6.38D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.00D-08 2.60D-05. 28 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.39D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.16D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 316 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.897 -0.323 47.719 -1.017 0.419 43.395 57.267 -0.094 54.261 -1.385 0.221 52.524 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1004.800S Tue Jul 18 19:15:03 2023 -19.31346 -19.29327 -19.27537 -19.27182 -19.27175 -19.27121 -1.21875 -1.18070 -1.16863 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70297 -0.68942 -0.68835 -0.68457 -0.68173 -0.59277 -0.56296 -0.56049 -0.53565 -0.52196 -0.51489 -0.48521 -0.47014 -0.46969 -0.46666 -0.46328 -0.12485 -0.10627 -0.10435 -0.07638 -0.06517 -0.03173 -0.02399 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02069 0.02355 0.03027 0.03831 0.04623 0.05414 0.06236 0.07005 0.07997 0.08757 0.09196 0.09956 0.10601 0.10967 0.12516 0.13251 0.15263 0.15532 0.15970 0.17645 0.18581 0.19229 0.19872 0.20574 0.23694 0.35146 0.35876 0.36232 0.36700 0.37670 0.37907 0.38129 0.38199 0.43093 0.45935 0.46548 0.49105 0.50277 0.74286 0.77492 0.78474 0.79026 0.80139 0.82150 0.83325 0.83969 0.85009 0.86638 0.86909 0.87137 0.88619 0.89299 0.91568 0.92470 0.93221 0.96017 1.10032 1.10218 1.10573 1.11762 1.12074 1.14655 1.15243 1.15476 1.19402 1.19657 1.22637 1.24087 1.26340 1.26380 1.30103 1.32788 1.33172 1.36123 1.39084 1.39858 1.40079 1.46501 1.48014 1.49238 1.52936 1.55946 1.58084 1.59044 1.60449 1.80720 1.82539 1.83242 1.83928 1.84478 1.86644 1.89859 1.91258 1.93748 1.95247 1.96169 2.13792 2.14786 2.20628 2.21935 2.23034 2.23526 2.24801 2.26312 2.32306 2.33680 2.41785 2.42448 2.42617 2.54826 2.56886 2.58800 2.62129 2.63423 2.93253 2.93666 2.94898 2.97657 2.98305 2.99198 3.00046 3.00149 3.01242 3.02118 3.11880 3.13262 3.15293 3.17051 3.17172 3.18441 3.19455 3.53088 3.54464 3.55236 3.57767 3.57907 3.59471 3.70009 3.71488 3.71970 3.72955 3.73636 3.74383 3.75430 4.77964 4.79506 4.79907 4.80626 4.82301 4.86528 5.16221 5.17608 5.21320 5.22169 5.26821 5.46456 5.47596 5.48253 5.53707 5.54247 5.67126 5.74711 49.68605 49.70946 49.71659 49.74398 49.76839 49.78276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.717673 0.544474 0.539757 0.312242 0.309965 0.317618 -0.738932 0.309123 -0.744027 0.311218 0.487109 0.484292 -0.617698 0.308088 -0.623376 0.309669 -0.623382 0.317793 0.513741 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880299 0.057300 0.051483 0.000354 -0.001465 0.012029 1.00000 -2.30011184e-01 2.60354156e-01 2.42052291e-01 5.48972091e+01 -3.22805025e-01 4.77187429e+01 -1.01665443e+00 4.19053567e-01 4.33953620e+01 -3.0093 -0.8755 -0.0007 0.0007 0.0010 0.4160 12.5225 18.2637 30.8099 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 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5215 18.2594 30.8098 45.8351 61.4596 67.3348 84.5208 100.3643 103.9727 120.4790 183.8995 211.2796 215.4077 223.9850 231.7287 235.2126 242.3254 279.9092 289.4120 291.3134 348.6440 380.7520 398.1809 517.7326 538.3959 755.0473 825.3921 834.2515 938.1489 1083.4947 1239.7223 1627.1512 1634.7352 1636.2115 1647.0297 1655.4433 1702.6367 1716.5529 2562.6666 2711.1344 3201.9439 3437.0837 3450.9937 3811.0614 3812.6674 3815.8895 3878.4097 3881.2614 3906.1076 3908.3225 3912.5753 4.4868 4.0288 5.4465 5.7930 4.2730 3.3179 1.4593 1.2350 1.8449 1.1012 1.1562 1.4010 1.5641 1.7469 2.1450 1.4073 1.2869 4.2573 1.0841 1.1017 1.1691 5.2234 4.1604 1.0494 1.1022 1.0231 1.0502 1.0497 1.0443 1.0392 1.0713 1.0841 1.0886 1.0888 1.0817 1.0804 1.0450 1.0476 1.1338 1.0624 1.0641 1.0636 1.0636 1.0442 1.0444 1.0443 1.0681 1.0678 1.0842 1.0837 1.0839 0.0004 0.0008 0.0030 0.0072 0.0095 0.0089 0.0061 0.0073 0.0118 0.0094 0.0230 0.0368 0.0428 0.0516 0.0679 0.0459 0.0445 0.1965 0.0535 0.0551 0.0837 0.4462 0.3886 0.1657 0.1882 0.3436 0.4215 0.4304 0.5415 0.7188 0.9701 1.6912 1.7140 1.7175 1.7289 1.7444 1.7848 1.8187 4.3872 4.6007 6.4279 7.4027 7.4630 8.9361 8.9453 8.9595 9.4657 9.4777 9.7465 9.7527 9.7757 0.6743 0.8014 1.2334 1.0427 0.7875 2.3719 7.6445 8.5427 21.0110 10.8901 294.2721 54.9718 34.8609 71.3302 325.4209 56.8180 233.4911 45.3091 34.2662 96.8867 24.6408 75.0867 150.3978 4.9946 81.1618 1.8182 160.0977 157.2497 113.0795 48.5143 274.1740 73.1446 102.1743 20.8513 36.6388 3.2613 15.8846 6.3371 4294.6613 1670.4658 1294.6783 1161.5709 699.4263 45.4932 34.0652 33.8684 118.2300 118.6505 149.7825 133.0208 135.0290 0.00 -0.12 0.00 0.00 -0.13 0.03 0.02 -0.11 -0.02 0.16 0.30 -0.09 -0.08 0.30 -0.25 -0.05 -0.12 0.08 0.05 -0.09 -0.04 0.07 -0.18 -0.11 0.01 -0.15 0.10 0.04 -0.24 0.13 0.07 0.01 -0.04 -0.04 0.00 0.03 -0.12 0.27 -0.08 -0.22 0.39 0.03 0.10 0.21 -0.03 0.06 0.22 0.06 -0.03 -0.14 0.06 0.00 -0.16 0.08 -0.01 -0.12 0.02 -0.02 -0.05 -0.10 -0.06 0.01 -0.10 -0.05 -0.10 -0.10 0.15 0.35 0.04 0.04 -0.02 0.30 0.16 -0.02 -0.03 -0.10 -0.17 -0.07 -0.15 -0.32 -0.20 -0.12 0.10 -0.10 -0.21 0.17 -0.11 -0.05 -0.04 0.00 -0.07 0.04 -0.01 0.04 -0.05 0.15 0.09 -0.11 0.08 0.04 0.19 0.15 -0.02 0.16 0.36 0.16 -0.02 -0.04 0.20 -0.03 -0.03 0.04 -0.04 -0.08 -0.00 -0.04 0.14 -0.03 0.00 0.17 -0.00 -0.04 0.14 -0.06 0.09 -0.12 -0.24 -0.20 -0.17 0.37 0.01 -0.15 0.03 -0.01 0.10 0.09 -0.00 0.12 -0.06 0.03 0.13 0.02 -0.00 0.13 0.01 0.01 0.04 -0.09 -0.01 0.08 -0.23 -0.18 -0.14 -0.24 -0.19 -0.16 -0.04 0.12 -0.14 -0.03 0.14 -0.18 0.29 0.08 -0.09 0.24 0.17 -0.13 0.07 0.00 0.06 0.06 -0.09 0.08 0.07 -0.07 -0.04 -0.03 -0.09 0.18 -0.33 0.13 -0.20 0.23 0.15 0.08 0.14 -0.08 -0.03 -0.09 -0.05 0.29 -0.10 -0.14 0.21 0.07 -0.04 -0.16 0.03 0.07 -0.20 -0.12 -0.05 0.21 0.08 -0.02 -0.14 0.21 0.10 0.03 0.18 0.08 -0.01 -0.26 0.14 -0.17 -0.21 0.07 -0.19 0.02 -0.06 -0.04 -0.05 -0.05 -0.06 0.04 -0.08 0.03 0.06 -0.09 0.15 0.03 -0.04 0.08 0.06 -0.09 0.14 0.16 -0.12 0.10 -0.03 0.08 0.19 -0.17 -0.15 -0.18 0.15 -0.06 0.07 0.26 0.07 0.19 -0.13 0.23 -0.10 -0.17 0.36 -0.14 0.14 -0.04 0.03 -0.09 0.15 -0.05 -0.05 0.01 0.02 -0.06 -0.10 -0.14 0.14 -0.00 -0.03 0.11 0.13 -0.18 -0.17 -0.09 -0.11 -0.27 0.01 -0.16 0.06 -0.08 0.10 -0.04 -0.11 -0.10 -0.04 -0.10 -0.09 -0.03 -0.04 -0.07 -0.00 -0.26 0.27 -0.01 0.06 0.10 0.05 -0.07 0.16 0.05 0.24 0.04 0.12 0.44 0.22 -0.11 -0.01 -0.10 -0.16 0.01 -0.11 0.03 0.16 0.03 -0.09 -0.01 -0.06 -0.03 0.01 0.03 -0.05 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.19 -0.27 0.12 -0.13 0.10 0.30 -0.22 0.16 -0.03 -0.11 -0.09 0.08 -0.00 -0.08 0.06 0.02 -0.02 0.06 0.00 -0.04 -0.13 0.24 -0.30 0.04 0.12 0.14 -0.44 -0.07 -0.11 0.01 0.04 0.05 -0.08 -0.15 -0.11 0.01 0.05 0.05 -0.02 0.05 0.06 0.00 0.02 0.04 0.02 0.06 0.07 -0.04 -0.03 -0.01 -0.11 -0.08 -0.12 -0.03 -0.01 -0.01 0.05 -0.26 0.22 -0.04 -0.05 0.00 0.57 -0.02 0.05 0.08 -0.00 -0.07 0.04 0.02 -0.04 0.03 0.03 -0.01 0.01 -0.00 -0.02 0.12 -0.38 0.48 0.02 0.01 0.01 -0.33 -0.02 -0.09 -0.03 -0.08 -0.01 -0.02 0.07 0.11 0.03 0.02 0.04 0.05 -0.05 0.06 -0.02 -0.08 0.03 0.03 0.02 0.03 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.03 0.03 -0.01 -0.14 0.41 -0.36 -0.02 0.01 0.01 0.32 0.05 0.02 0.04 0.02 -0.02 -0.12 -0.01 0.13 -0.10 -0.04 0.07 -0.07 -0.00 0.06 0.04 0.02 -0.02 0.21 0.32 0.27 -0.27 -0.05 -0.21 0.01 0.01 -0.04 0.05 0.00 -0.03 -0.01 -0.10 -0.06 -0.04 0.10 -0.14 0.00 0.03 -0.06 -0.02 -0.08 -0.07 0.05 0.02 -0.01 -0.14 -0.09 -0.26 0.04 -0.01 0.01 0.04 -0.02 0.03 0.01 0.07 -0.01 0.60 0.23 -0.02 -0.10 0.00 0.10 -0.02 -0.01 0.04 -0.02 -0.00 0.01 -0.02 -0.01 0.03 -0.01 0.08 -0.10 -0.22 -0.41 -0.38 -0.30 -0.04 -0.12 0.01 -0.00 0.01 0.04 0.00 0.02 -0.03 0.02 -0.05 0.06 -0.17 0.02 0.01 0.01 -0.00 -0.03 -0.01 -0.06 0.01 0.01 -0.00 0.31 0.25 0.48 0.01 -0.01 0.00 0.02 -0.04 0.03 0.01 0.00 0.00 0.28 0.08 -0.00 -0.02 -0.00 0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.02 0.12 -0.43 0.47 -0.03 -0.04 -0.04 0.16 -0.02 0.02 0.00 0.00 0.02 -0.05 -0.06 -0.04 -0.00 -0.01 -0.00 -0.02 0.06 -0.02 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.06 0.01 0.06 -0.08 0.13 -0.47 0.51 -0.02 -0.00 -0.00 0.14 -0.01 0.02 -0.01 0.01 0.00 -0.05 -0.00 -0.00 -0.08 -0.00 0.03 -0.05 -0.00 -0.03 0.02 0.04 -0.05 0.01 -0.08 -0.07 0.65 -0.06 0.11 -0.02 0.02 0.02 -0.06 -0.18 -0.15 -0.01 0.03 0.07 -0.10 0.28 -0.02 -0.03 0.03 -0.01 -0.01 0.07 0.08 0.06 -0.00 -0.06 0.18 0.06 0.08 0.02 -0.02 0.01 -0.02 0.18 -0.21 -0.07 -0.04 -0.03 0.47 -0.10 0.06 -0.03 0.01 0.00 -0.05 -0.02 -0.01 -0.07 -0.03 0.02 -0.07 -0.01 -0.00 -0.10 0.08 -0.10 0.13 0.03 -0.10 0.04 -0.04 0.00 -0.02 -0.04 -0.05 0.18 0.57 0.49 -0.04 0.08 0.07 0.14 -0.31 0.21 0.01 -0.06 0.03 -0.05 0.03 0.06 0.11 0.00 -0.05 0.01 -0.08 -0.22 -0.02 0.02 0.00 0.07 -0.21 0.17 0.00 -0.03 0.00 0.04 -0.03 0.00 -0.03 -0.02 -0.02 0.00 -0.04 0.05 -0.02 -0.03 0.10 0.07 -0.04 -0.00 -0.03 -0.04 0.13 -0.11 -0.27 -0.27 -0.32 -0.07 -0.10 0.04 0.05 -0.10 0.00 -0.08 -0.21 0.01 0.00 0.07 -0.18 0.56 -0.13 0.03 0.03 -0.13 -0.00 0.08 0.07 0.06 0.04 -0.02 0.13 -0.16 -0.26 -0.12 0.01 0.04 -0.15 0.01 0.14 0.05 -0.06 -0.00 -0.20 0.01 -0.06 0.02 -0.04 0.05 -0.08 -0.00 -0.06 -0.10 -0.01 -0.01 -0.11 0.02 -0.03 0.16 -0.07 -0.01 -0.02 -0.18 -0.32 -0.40 0.09 -0.01 -0.08 0.01 0.13 -0.17 -0.32 -0.16 -0.06 0.01 0.05 -0.02 -0.03 0.06 -0.09 0.04 0.10 -0.07 0.02 0.04 0.08 0.03 -0.00 -0.02 -0.24 -0.44 0.15 -0.03 -0.06 0.14 0.02 -0.13 0.05 0.02 0.01 -0.28 -0.02 -0.01 -0.05 0.01 -0.08 0.03 0.02 -0.03 0.03 0.02 -0.02 -0.01 0.01 -0.00 -0.07 0.08 -0.13 -0.24 -0.32 -0.34 0.14 0.04 0.05 -0.02 -0.05 0.01 0.08 0.32 0.33 0.04 -0.06 -0.03 -0.13 0.37 -0.18 0.01 -0.06 0.08 0.05 0.00 -0.02 -0.05 0.04 0.09 -0.09 -0.23 -0.31 0.03 0.01 -0.00 0.08 -0.05 -0.04 -0.03 0.03 -0.00 0.24 -0.01 0.05 0.02 0.02 -0.03 -0.02 -0.03 -0.05 -0.05 -0.03 -0.00 -0.04 -0.01 -0.03 -0.04 0.01 -0.06 0.00 0.09 0.37 -0.23 0.07 -0.00 -0.03 -0.03 0.03 0.05 0.22 0.24 0.02 -0.03 0.05 -0.21 0.52 -0.15 -0.01 -0.02 0.08 0.01 0.08 0.05 -0.01 -0.02 -0.07 0.29 0.19 0.36 0.04 0.01 -0.01 0.10 -0.09 -0.01 0.02 0.03 0.01 -0.19 0.03 -0.00 0.00 -0.03 -0.05 0.07 -0.24 -0.09 0.01 -0.20 -0.03 0.09 -0.18 -0.02 0.06 0.03 0.05 0.14 0.03 -0.31 0.10 0.43 0.24 0.13 -0.02 0.02 0.11 -0.12 -0.07 -0.12 -0.02 0.02 -0.18 -0.07 0.05 0.10 -0.06 -0.05 -0.06 -0.08 0.12 0.07 -0.01 -0.02 -0.13 0.07 -0.01 -0.07 -0.00 0.02 -0.15 0.06 0.13 -0.09 0.31 0.05 0.09 0.14 0.14 0.10 -0.23 -0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.49 0.17 -0.02 -0.19 -0.15 0.32 0.03 0.02 0.02 0.01 0.02 0.02 -0.01 0.08 0.07 0.00 -0.01 0.00 0.08 -0.12 0.03 -0.09 -0.21 -0.12 -0.07 0.17 -0.11 -0.02 0.03 -0.01 0.32 -0.18 -0.13 -0.01 -0.04 -0.03 -0.30 0.23 0.33 -0.01 0.01 0.00 0.04 -0.01 0.01 0.01 -0.00 -0.02 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.39 0.14 -0.03 0.23 0.20 -0.37 -0.04 -0.03 -0.02 -0.02 0.02 0.01 -0.03 0.12 0.10 0.01 0.02 -0.00 -0.10 0.21 -0.06 -0.09 -0.17 -0.08 0.11 -0.20 0.14 0.01 -0.04 0.02 -0.39 0.23 0.20 0.01 -0.03 -0.03 -0.22 0.18 0.25 0.01 -0.03 -0.00 -0.03 -0.01 -0.01 -0.01 0.02 0.01 0.04 -0.01 -0.04 0.05 -0.02 -0.05 0.03 -0.06 -0.05 0.01 0.01 -0.02 -0.01 -0.02 -0.02 0.22 -0.46 -0.40 -0.03 0.02 0.00 -0.07 0.02 0.00 -0.02 -0.01 0.00 -0.08 -0.02 0.02 -0.02 -0.01 0.03 0.00 0.03 0.04 0.01 0.00 -0.00 0.02 -0.02 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.07 -0.09 0.63 -0.22 -0.05 -0.11 0.25 0.01 0.29 -0.08 0.08 0.24 -0.05 -0.03 0.24 -0.12 -0.04 0.05 0.00 0.09 0.03 -0.02 -0.01 -0.09 -0.06 0.24 -0.11 0.10 0.24 -0.08 0.12 -0.25 -0.16 0.01 -0.46 -0.03 -0.00 0.23 -0.17 0.09 -0.21 -0.10 0.09 0.07 0.00 -0.06 0.09 0.02 -0.03 -0.08 0.01 0.03 -0.11 0.06 0.04 0.02 -0.05 -0.01 -0.02 -0.03 -0.02 -0.06 0.28 0.06 0.26 0.03 0.15 0.31 0.11 0.07 0.27 -0.03 0.23 0.04 -0.02 -0.03 0.06 0.01 -0.01 0.00 0.15 0.15 -0.21 0.07 -0.09 -0.36 0.23 0.01 -0.19 -0.11 0.01 -0.34 -0.07 0.03 -0.18 0.00 -0.00 -0.16 -0.04 0.05 0.06 0.00 -0.05 0.11 0.02 -0.00 0.08 -0.00 -0.03 0.10 -0.03 -0.05 -0.01 -0.00 -0.03 0.11 -0.21 0.08 0.22 0.06 0.00 0.01 0.01 0.01 0.05 0.00 -0.22 -0.16 -0.04 0.17 0.04 -0.01 0.03 -0.02 -0.02 0.00 -0.01 0.01 0.00 -0.04 -0.01 0.01 0.53 -0.11 0.02 0.03 -0.00 -0.02 -0.42 -0.15 0.14 -0.12 0.32 -0.31 0.21 0.18 0.28 -0.00 0.00 -0.01 0.02 -0.02 -0.03 -0.00 -0.01 0.00 -0.02 -0.00 0.04 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.05 -0.00 -0.00 0.04 0.01 -0.03 -0.07 0.12 0.17 -0.11 -0.06 0.11 0.03 -0.01 0.02 0.03 0.03 -0.01 0.02 -0.03 -0.03 -0.03 -0.00 0.01 0.46 -0.10 0.02 -0.04 -0.01 0.03 0.47 0.19 -0.16 -0.10 0.29 -0.26 -0.26 -0.23 -0.33 0.01 -0.00 0.01 -0.03 0.02 0.03 -0.00 -0.01 0.00 -0.01 -0.00 0.03 -0.01 -0.00 0.01 -0.00 0.04 -0.01 0.12 0.02 -0.00 -0.01 -0.00 0.01 -0.29 0.43 -0.12 -0.13 -0.48 -0.21 -0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.02 0.02 0.02 0.01 0.02 0.00 -0.03 0.02 0.00 0.01 -0.01 -0.00 -0.07 -0.06 0.03 -0.01 -0.09 -0.00 0.02 0.06 0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 0.59 0.07 0.20 0.00 0.00 0.00 0.03 -0.03 -0.11 -0.02 0.02 0.05 -0.02 -0.01 0.00 0.12 0.08 -0.17 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.08 -0.06 -0.25 0.83 -0.35 0.01 -0.04 0.02 -0.19 0.08 0.08 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.08 -0.04 -0.15 0.20 0.05 -0.01 0.02 0.01 -0.02 -0.01 0.03 0.02 -0.02 -0.02 -0.02 0.02 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.33 0.65 0.56 -0.03 0.10 -0.04 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.01 -0.03 -0.02 -0.14 0.09 0.12 -0.00 0.00 -0.01 0.01 -0.03 0.01 0.02 -0.03 0.12 0.01 0.02 -0.02 0.13 -0.12 -0.13 0.06 -0.18 -0.23 -0.03 -0.01 0.00 -0.00 -0.00 0.01 -0.06 0.14 0.10 -0.01 0.01 0.01 0.06 -0.00 0.02 -0.00 0.01 0.01 0.07 0.03 -0.01 -0.07 -0.08 -0.11 -0.03 -0.07 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 0.01 0.01 -0.03 0.04 -0.17 0.05 -0.32 -0.27 0.76 -0.02 0.00 -0.01 -0.03 -0.14 0.68 0.38 0.12 -0.45 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.00 0.02 0.17 -0.03 0.03 0.01 -0.00 -0.03 -0.13 -0.09 0.04 -0.09 0.00 -0.14 0.06 0.16 0.05 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.18 0.04 0.04 0.02 -0.00 -0.05 -0.18 0.12 0.58 -0.39 0.04 0.53 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 0.03 0.02 0.00 -0.02 -0.14 0.02 -0.03 0.01 -0.00 -0.02 -0.12 -0.07 0.03 0.07 -0.01 0.09 0.06 0.09 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 -0.04 0.01 -0.05 -0.11 0.31 -0.00 0.01 -0.00 0.04 -0.18 -0.05 -0.06 0.08 0.05 0.05 0.02 0.01 0.26 0.32 -0.28 -0.02 0.14 0.16 -0.00 0.00 -0.00 0.04 -0.02 -0.01 -0.03 -0.02 -0.01 0.34 0.06 -0.11 0.01 -0.05 0.05 0.17 0.17 0.33 -0.05 -0.01 0.02 0.47 -0.19 -0.02 -0.01 0.00 0.00 0.03 -0.03 -0.03 -0.00 -0.02 -0.01 0.02 0.19 -0.09 0.19 0.01 0.08 -0.01 -0.00 -0.00 -0.04 0.04 -0.06 0.09 0.13 0.03 -0.36 -0.13 -0.04 -0.07 -0.09 0.08 -0.04 0.34 0.40 0.01 -0.01 0.01 -0.16 0.06 0.03 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.03 0.15 -0.17 -0.02 -0.02 -0.04 0.01 0.00 -0.01 -0.13 0.05 0.01 0.04 -0.01 -0.01 -0.21 0.21 0.24 -0.00 -0.05 -0.01 0.06 0.47 -0.21 0.06 -0.04 0.06 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.07 0.02 0.53 0.19 0.06 -0.11 -0.13 0.12 -0.03 0.23 0.27 0.00 0.00 -0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.00 0.01 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 0.02 0.00 -0.01 -0.19 0.08 0.01 -0.06 0.01 0.02 0.31 -0.32 -0.35 -0.00 -0.04 -0.01 0.04 0.32 -0.15 0.05 -0.02 0.03 0.00 0.01 0.00 0.13 -0.26 0.01 -0.18 -0.06 0.02 -0.15 -0.05 -0.02 -0.18 -0.23 0.20 -0.00 0.01 0.01 -0.03 0.03 -0.02 0.35 -0.13 -0.06 -0.03 -0.01 -0.01 0.25 0.05 -0.08 0.09 -0.34 0.36 0.14 0.13 0.23 0.03 0.01 -0.01 -0.32 0.13 0.01 0.01 -0.00 -0.01 -0.08 0.09 0.09 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.15 0.05 0.01 0.01 0.00 0.01 0.03 0.08 0.09 -0.06 -0.15 -0.07 -0.06 -0.02 -0.01 0.13 0.16 -0.14 -0.01 0.13 0.15 -0.03 0.03 -0.02 0.37 -0.13 -0.05 0.04 0.02 0.01 -0.34 -0.06 0.10 0.08 -0.33 0.35 -0.19 -0.18 -0.33 -0.02 -0.00 0.01 0.22 -0.09 -0.01 0.01 0.00 -0.00 -0.03 0.03 0.04 0.00 -0.02 -0.00 0.02 0.19 -0.08 -0.19 -0.01 -0.11 -0.03 -0.01 -0.01 0.12 -0.27 -0.19 0.02 0.49 0.18 -0.01 -0.00 -0.00 0.02 0.02 -0.02 0.00 -0.06 -0.07 -0.01 0.00 -0.01 0.05 -0.02 -0.01 0.02 0.01 0.01 -0.22 -0.03 0.07 0.00 -0.04 0.04 -0.16 -0.16 -0.25 -0.00 0.00 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.11 0.05 0.56 0.03 0.30 0.01 -0.04 0.00 -0.40 0.51 -0.16 0.33 0.49 0.04 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.03 -0.02 0.01 -0.01 0.22 -0.07 -0.02 -0.01 -0.01 -0.00 0.11 0.01 -0.03 0.02 -0.16 0.14 0.07 0.07 0.12 0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.05 0.02 -0.14 -0.13 0.11 -0.08 -0.00 -0.04 0.53 0.30 0.06 0.55 -0.29 0.45 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.02 0.02 -0.00 0.00 0.00 0.04 0.02 0.00 0.08 -0.04 0.02 0.07 0.03 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 -0.00 0.03 -0.01 -0.06 0.01 0.61 0.46 0.09 -0.43 0.30 -0.33 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.00 -0.00 0.00 0.04 0.02 -0.00 -0.04 0.02 -0.01 0.06 0.03 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 0.01 0.00 -0.02 0.08 0.04 0.01 -0.06 -0.02 -0.09 -0.05 -0.02 0.08 -0.03 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 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 0.01 -0.03 0.00 0.01 0.03 0.00 -0.02 -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 0.03 0.01 -0.20 0.93 0.26 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.05 0.04 -0.05 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.01 0.02 -0.03 -0.05 0.08 -0.01 -0.00 0.00 0.00 0.01 0.01 0.89 -0.13 -0.38 0.11 0.00 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.01 0.00 0.01 0.00 -0.06 -0.04 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.05 -0.00 0.03 0.00 0.04 0.09 -0.12 0.02 0.05 0.82 0.01 -0.54 -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 0.00 -0.00 0.00 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.05 -0.04 0.01 0.11 0.52 -0.49 -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 -0.00 -0.00 0.00 0.01 0.05 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.05 -0.01 -0.07 0.25 0.64 0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.55 -0.41 0.11 -0.01 -0.04 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.02 -0.00 0.02 -0.04 -0.01 0.02 0.16 0.57 -0.40 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.18 -0.49 -0.47 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.05 0.01 0.02 0.56 0.38 0.23 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.02 -0.06 0.17 0.39 0.90 0.00 -0.00 0.00 -0.08 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.05 -0.14 -0.62 0.76 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.07 0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.10 -0.52 0.44 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 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.07 -0.07 0.29 0.66 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 0.58 -0.40 0.09 -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 -0.00 0.00 -0.00 -0.02 0.06 -0.03 -0.19 -0.55 0.39 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.48 0.48 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.04 0.57 0.35 0.20 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 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 1.00783 1.00783 109.07121 989.60652 3109.57214 3781.82208 1.0 -3.1E-4 -0.00155 3.1E-4 1.0 0.00254 0.00155 -0.00254 1.0 asymmetric 1 0.08752 0.02785 0.02290 1.82370 0.58038 0.47721 411633.0 18.02 26.27 44.33 65.95 88.43 96.88 121.61 144.40 149.59 173.34 264.59 303.98 309.92 322.26 333.41 338.42 348.65 402.73 416.40 419.14 501.62 547.82 572.89 744.90 774.63 1086.34 1187.56 1200.30 1349.79 1558.91 1783.68 2341.11 2352.02 2354.14 2369.71 2381.81 2449.71 2469.74 3687.11 3900.72 4606.88 4945.20 4965.21 5483.27 5485.58 5490.21 5580.17 5584.27 5620.02 5623.20 5629.32 0.156783 0.174454 0.175398 0.108048 -459.052585 -459.034913 -459.033969 -459.101319 109.472 53.480 141.750 0.000 0.000 0.000 0.889 2.981 39.977 0.889 2.981 30.832 107.694 47.519 70.941 1 0.593 1.987 7.564 2 0.593 1.986 6.815 3 0.594 1.984 5.777 4 0.595 1.979 4.989 5 0.597 1.973 4.410 6 0.598 1.970 4.230 7 0.601 1.960 3.783 8 0.604 1.949 3.447 9 0.605 1.946 3.378 10 0.609 1.932 3.093 11 0.631 1.862 2.288 12 0.643 1.824 2.033 13 0.645 1.818 1.997 14 0.649 1.805 1.927 15 0.653 1.792 1.866 16 0.655 1.787 1.839 17 0.659 1.775 1.786 18 0.680 1.711 1.534 19 0.686 1.693 1.477 20 0.687 1.690 1.466 21 0.726 1.578 1.172 22 0.750 1.511 1.036 23 0.764 1.474 0.969 24 0.873 1.211 0.615 25 0.893 1.165 0.569 0.200143e-49 -49.698660 -114.435394 0.260814e+23 22.416332 51.615511 0.366052e-63 -63.436457 -146.067841 1 0.165470e+02 1.218719 2.806205 2 0.113453e+02 1.054815 2.428802 3 0.671974e+01 0.827352 1.905049 4 0.451189e+01 0.654358 1.506716 5 0.335939e+01 0.526261 1.211761 6 0.306403e+01 0.486293 1.119730 7 0.243485e+01 0.386472 0.889884 8 0.204468e+01 0.310625 0.715242 9 0.197231e+01 0.294976 0.679208 10 0.169602e+01 0.229430 0.528283 11 0.109069e+01 0.037702 0.086812 12 0.939579e+00 -0.027067 -0.062323 13 0.920026e+00 -0.036200 -0.083353 14 0.881624e+00 -0.054717 -0.125990 15 0.849307e+00 -0.070935 -0.163335 16 0.835435e+00 -0.078088 -0.179803 17 0.808302e+00 -0.092427 -0.212820 18 0.686904e+00 -0.163104 -0.375561 19 0.660976e+00 -0.179815 -0.414038 20 0.655980e+00 -0.183109 -0.421624 21 0.529656e+00 -0.276006 -0.635527 22 0.474614e+00 -0.323659 -0.745253 23 0.448221e+00 -0.348508 -0.802468 24 0.312418e+00 -0.505264 -1.163414 25 0.294718e+00 -0.530594 -1.221737 0.477018e+09 8.678535 19.983065 1 0.170546e+02 1.231841 2.836418 2 0.118563e+02 1.073949 2.472859 3 0.723832e+01 0.859638 1.979389 4 0.503951e+01 0.702388 1.617309 5 0.389640e+01 0.590664 1.360053 6 0.360456e+01 0.556852 1.282199 7 0.298566e+01 0.475040 1.093819 8 0.260493e+01 0.415796 0.957405 9 0.253470e+01 0.403927 0.930077 10 0.226818e+01 0.355678 0.818980 11 0.169984e+01 0.230407 0.530532 12 0.156433e+01 0.194330 0.447461 13 0.154711e+01 0.189522 0.436391 14 0.151354e+01 0.179994 0.414450 15 0.148556e+01 0.171889 0.395790 16 0.147363e+01 0.168388 0.387727 17 0.145045e+01 0.161502 0.371873 18 0.134961e+01 0.130208 0.299816 19 0.132879e+01 0.123456 0.284267 20 0.132481e+01 0.122153 0.281268 21 0.122838e+01 0.089332 0.205695 22 0.118939e+01 0.075324 0.173441 23 0.117149e+01 0.068740 0.158279 24 0.108958e+01 0.037259 0.085793 25 0.108040e+01 0.033583 0.077327 0.100000e+01 0.000000 0.000000 0.447733e+08 7.651019 17.617123 0.122117e+07 6.086778 14.015324 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5846 0.6618 0.6152 1.0762 30.3344 -10.2715 -29.7763 -0.4926 -3.3701 0.9726 33.5722 -7.0337 -26.5385 -0.4926 -3.3701 0.9726 25.6278 72.4819 -0.5399 -11.2694 -76.7031 9.8532 -7.5025 -7.9206 4.2430 9.5896 145.5400 -173.0488 -101.0972 10.8813 -194.5329 -12.3365 1.5978 14.5951 8.6229 -269.9247 -262.4422 -55.2805 -0.9392 -38.6142 7.3267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2093674 1.286E-9 6.068E-6 0.1567827 0.174454 -459.0349134 -459.0339692 -459.1013192 22.8780238,-4.7544433,-18.1235804,3.5442079,-8.6919836,-1.1889778 C01 [X(H13O6)] -0.2313213 0.2418076 0.2594192 -1.3052471 -0.0470833 -0.1696113 -0.0442392 -1.1421318 -0.0029148 -0.2344373 -0.0133558 -0.532021 0.984347 0.6593308 0.0348847 0.7175312 0.8749527 0.0397279 0.0482351 0.0396328 0.2924694 1.3470677 -0.3173961 0.374809 -0.3592838 0.3367248 -0.1198302 0.5002601 -0.1445356 0.4682909 0.2620034 0.0021768 0.061917 -0.0176529 0.340194 -0.0271153 0.0489066 -0.0349654 0.3317393 0.2622999 0.0099834 0.0413908 -0.0122539 0.3442161 0.0400597 0.0541512 0.030996 0.323597 0.3822459 0.0118266 0.0080099 0.0181119 0.2535773 -0.0074322 0.0132058 -0.0356038 0.3315656 -1.2210909 0.0702403 0.0239114 0.07712 -0.5848839 -0.0437922 -0.0185469 -0.0149586 -0.682073 0.2613176 0.0462239 -0.029184 0.0285416 0.3238714 0.0483152 0.0025574 0.0307551 0.3347315 -0.9988437 -0.2056252 0.180526 -0.2318727 -0.8160922 0.0536412 0.1828068 0.0822039 -0.6707839 0.276129 -0.0726741 -0.0212239 -0.0569352 0.3285102 -0.0142419 0.0134112 -0.0012138 0.3235326 0.8639409 0.0047284 -0.3086591 0.0334962 0.2932669 0.0254772 -0.3870597 0.03564 0.4430189 0.6806306 0.0531395 -0.3422975 0.013518 0.2907737 -0.0676455 -0.4091866 -0.1224758 0.601913 -0.6415931 -0.0479469 0.0552864 -0.0268809 -0.5777533 -0.0603234 0.0863338 -0.036153 -0.6987994 0.2780025 -0.0171688 0.0629701 0.0003766 0.3287664 0.036824 0.0435255 0.0396339 0.324677 -0.7127582 0.0387563 0.0299532 0.0351148 -0.5779419 0.0657625 0.0542853 0.0618871 -0.6474839 0.2569477 -0.0238896 0.0445374 -0.0057445 0.3426775 -0.0285874 0.0595562 -0.021357 0.3375943 -0.6911711 0.091451 0.0141763 0.0708408 -0.7677796 -0.0256289 0.0151593 -0.0417977 -0.5261541 0.3845143 0.0150615 -0.0052513 0.0212135 0.2511625 -0.0237512 -0.0074831 0.004338 0.3256909 0.3312576 -0.2711346 -0.0561449 -0.2610015 1.1578893 0.111455 -0.0656807 0.14133 0.318495 54.3331536|0.6047281|47.7878661|-2.6148822|-0.1223787|43.8902942 -0.000000926 0.000001323 0.000010786 0.000002013 0.000003245 0.000004124 -0.000014518 -0.000002709 -0.000002172 -0.000004447 -0.000005920 -0.000002075 0.000000306 0.000004391 -0.000005991 0.000000054 -0.000000100 -0.000002216 0.000008399 0.000007135 -0.000002773 -0.000008101 -0.000004061 0.000001521 0.000004970 -0.000002791 -0.000011573 -0.000003511 -0.000003882 -0.000000191 0.000020209 -0.000006009 -0.000009052 -0.000006784 0.000007463 0.000004777 0.000008334 -0.000009856 0.000003689 -0.000003873 0.000001342 0.000003140 -0.000008252 0.000008305 0.000011170 0.000003619 0.000001321 -0.000001280 0.000001447 -0.000001241 0.000003294 -0.000000929 0.000001434 0.000001130 0.000001991 0.000000611 -0.000006308 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0374,.476,-.5791;-.7912,-.225,-.5582;.8264,.1869,-.0945;4.7386,-.9004,-1.3981;-4.6906,-1.1426,1.1824;-.9052,3.5831,-.692;2.0966,-.163,.5637;2.1662,-.7309,1.3371;-1.8232,-1.2831,-.5745;-2.0622,-1.7404,-1.3867;2.9507,-.206,.0749;-2.5646,-1.3819,.0651;-3.8221,-1.5579,1.2171;-3.897,-2.3014,1.8252;4.4423,-.2505,-.7521;5.1751,.3592,-.6142;-.8531,2.8946,-.0196;-.8789,3.3321,.8383;-.3397,1.3939,-.3297; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0374,.476,-.5791;-.7912,-.225,-.5582;.8264,.1869,-.0945;4.7386,-.9004,-1.3981;-4.6906,-1.1425,1.1824;-.9052,3.5831,-.692;2.0966,-.163,.5637;2.1662,-.7309,1.3371;-1.8232,-1.2831,-.5745;-2.0622,-1.7404,-1.3867;2.9507,-.206,.0749;-2.5646,-1.3819,.0651;-3.8221,-1.5579,1.2171;-3.897,-2.3014,1.8252;4.4423,-.2505,-.7521;5.1751,.3592,-.6142;-.8531,2.8946,-.0196;-.8789,3.3321,.8383;-.3397,1.3939,-.3297; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF77 gas 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 266.1993626601 19 19 19 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) -0.0108739445 0.000000 1.029642 0.000000 1.031748 1.732419 0.000000 5.037352 5.633859 4.264626 0.000000 5.232160 4.367692 5.816785 9.778909 0.000000 3.227992 3.812168 3.858695 7.242444 6.338350 0.000000 2.503664 3.098722 1.472820 3.372308 6.885393 4.961957 0.000000 3.159804 3.548851 2.164947 3.758555 6.870908 5.671131 0.962008 0.000000 2.506781 1.478160 3.067873 6.624383 3.365719 4.953463 4.232667 4.458105 0.000000 3.108805 2.144365 3.705166 6.852499 3.723693 5.491909 4.856769 5.130058 0.962234 0.000000 3.133912 3.795144 2.166985 2.418363 7.777742 5.460149 0.985012 1.576081 4.936854 5.442439 0.000000 3.202199 2.207246 3.739727 7.463878 2.413600 5.289486 4.843704 4.941904 0.984101 1.577520 5.639298 0.000000 4.657011 3.756943 5.135486 8.975367 0.963301 6.211533 6.115899 6.046373 2.698279 3.148034 7.000255 1.714453 0.000000 5.328374 4.431445 5.673354 9.323365 1.544657 7.065021 6.487463 6.282268 3.331026 3.741292 7.371906 2.391348 0.963439 0.000000 4.541531 5.237212 3.701214 0.963044 9.378091 6.580011 2.690987 3.126660 6.352590 6.703123 1.706128 7.144599 8.595833 8.966193 0.000000 5.213859 5.995089 4.383036 1.546505 10.139766 6.882519 3.337247 3.748233 7.188560 7.575198 2.396291 7.962156 9.379705 9.763804 0.963173 0.000000 2.613002 3.166298 3.187088 6.897017 5.698216 0.963789 4.288320 4.909287 4.324570 4.981316 4.908261 4.607046 5.492633 6.298139 6.202387 6.566593 0.000000 3.297624 3.822372 3.697285 7.380463 5.888108 1.551017 4.598288 5.101880 4.918088 5.663983 5.269346 5.065698 5.719951 6.466723 6.609050 6.899116 0.963433 0.000000 0.998070 1.696151 1.694672 5.674003 5.258390 2.289894 3.026195 3.684136 3.070388 3.729357 3.681045 3.579319 4.820087 5.563574 5.074489 5.618200 1.616061 2.326262 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1132,.4846,-.5299;-.7268,-.0963,-.6609;.8485,.0459,.0458;4.7156,-1.5466,-.7887;-4.9266,-.5074,.4658;-.2833,3.6881,-.5401;1.9483,-.5221,.8438;1.8249,-1.132,1.5775;-1.8842,-.9863,-.8915;-2.0653,-1.3617,-1.7588;2.8494,-.6676,.4735;-2.7166,-1.0052,-.3669;-4.1395,-1.0489,.5886;-4.4052,-1.8023,1.127;4.4236,-.8929,-.1446;5.2072,-.407,.134;-.4262,2.9667,.0829;-.5138,3.3598,.9581;-.0898,1.4237,-.2598; 1.8236957 0.5803825 0.4772147 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= 210 RedAO= T EigKep= 6.47D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209367372685 -459.209367373 1 4.577452532215e+02 -1.609323573801e+03 4.261804644910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT21.800S Tue Jul 18 19:15:06 2023 -19.31346 -19.29327 -19.27537 -19.27182 -19.27175 -19.27121 -1.21875 -1.18070 -1.16863 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70297 -0.68942 -0.68835 -0.68457 -0.68173 -0.59277 -0.56296 -0.56049 -0.53565 -0.52196 -0.51489 -0.48521 -0.47014 -0.46969 -0.46666 -0.46328 -0.12485 -0.10627 -0.10435 -0.07638 -0.06517 -0.03173 -0.02399 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02069 0.02355 0.03027 0.03831 0.04623 0.05414 0.06236 0.07005 0.07997 0.08757 0.09196 0.09956 0.10601 0.10967 0.12516 0.13251 0.15263 0.15532 0.15970 0.17645 0.18581 0.19229 0.19872 0.20574 0.23694 0.35146 0.35876 0.36232 0.36700 0.37670 0.37907 0.38129 0.38199 0.43093 0.45935 0.46548 0.49105 0.50277 0.74286 0.77492 0.78474 0.79026 0.80139 0.82150 0.83325 0.83969 0.85009 0.86638 0.86909 0.87137 0.88619 0.89299 0.91568 0.92470 0.93221 0.96017 1.10032 1.10218 1.10573 1.11762 1.12074 1.14655 1.15243 1.15476 1.19402 1.19657 1.22637 1.24087 1.26340 1.26380 1.30103 1.32788 1.33172 1.36123 1.39084 1.39858 1.40079 1.46501 1.48014 1.49238 1.52936 1.55946 1.58084 1.59044 1.60449 1.80720 1.82539 1.83242 1.83928 1.84478 1.86644 1.89859 1.91258 1.93748 1.95247 1.96169 2.13792 2.14786 2.20628 2.21935 2.23034 2.23526 2.24801 2.26312 2.32306 2.33680 2.41785 2.42448 2.42617 2.54826 2.56886 2.58800 2.62129 2.63423 2.93253 2.93666 2.94898 2.97657 2.98305 2.99198 3.00046 3.00149 3.01242 3.02118 3.11880 3.13262 3.15293 3.17051 3.17172 3.18441 3.19455 3.53088 3.54464 3.55236 3.57767 3.57907 3.59471 3.70009 3.71488 3.71970 3.72955 3.73636 3.74383 3.75430 4.77964 4.79506 4.79907 4.80626 4.82301 4.86528 5.16221 5.17608 5.21320 5.22169 5.26821 5.46456 5.47596 5.48253 5.53707 5.54247 5.67126 5.74711 49.68605 49.70946 49.71659 49.74398 49.76839 49.78276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.717673 0.544474 0.539757 0.312242 0.309965 0.317618 -0.738932 0.309123 -0.744027 0.311218 0.487109 0.484293 -0.617699 0.308088 -0.623376 0.309669 -0.623382 0.317793 0.513741 1.00000 -0.5846 0.6618 0.6152 1.0762 30.3344 -10.2715 -29.7763 -0.4927 -3.3701 0.9726 33.5722 -7.0337 -26.5385 -0.4927 -3.3701 0.9726 25.6278 72.4819 -0.5399 -11.2694 -76.7031 9.8532 -7.5025 -7.9206 4.2430 9.5896 145.5403 -173.0488 -101.0971 10.8812 -194.5330 -12.3365 1.5978 14.5951 8.6229 -269.9246 -262.4421 -55.2805 -0.9392 -38.6142 7.3267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF77 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2093674 RMSD=9.217e-10 Dipole=-0.2313214,0.2418074,0.2594193 Quadrupole=22.8780255,-4.7544445,-18.1235811,3.5442077,-8.691985,-1.1889774 PG=C01 [X(H13O6)] 0 -0.0373607653 0.4760181375 -0.5791391687 0 -0.7912181025 -0.2249962324 -0.5581664532 0 0.8263741838 0.1869162483 -0.0944885458 0 4.7385848282 -0.9004343693 -1.3980649589 0 -4.6906008696 -1.1425504608 1.1824197296 0 -0.9051940733 3.5831162037 -0.6920013627 0 2.0966162421 -0.1629881915 0.5637283932 0 2.1662226319 -0.7309304844 1.3370694831 0 -1.82324922 -1.2831096598 -0.5744523182 0 -2.0622294378 -1.7403971674 -1.3866530761 0 2.9507022324 -0.205964614 0.0749146504 0 -2.564611318 -1.3819356421 0.0651343923 0 -3.8221309051 -1.5578889385 1.2171046907 0 -3.8969666058 -2.3013785757 1.8252480355 0 4.442341218 -0.2505249299 -0.7520687439 0 5.1750718899 0.3592388243 -0.614239992 0 -0.8530926779 2.8945566756 -0.019647361 0 -0.8788677024 3.3320567816 0.8383347977 0 -0.3396966085 1.3939164516 -0.3297405805 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0374,.476,-.5791;-.7912,-.225,-.5582;.8264,.1869,-.0945;4.7386,-.9004,-1.3981;-4.6906,-1.1425,1.1824;-.9052,3.5831,-.692;2.0966,-.163,.5637;2.1662,-.7309,1.3371;-1.8232,-1.2831,-.5745;-2.0622,-1.7404,-1.3867;2.9507,-.206,.0749;-2.5646,-1.3819,.0651;-3.8221,-1.5579,1.2171;-3.897,-2.3014,1.8252;4.4423,-.2505,-.7521;5.1751,.3592,-.6142;-.8531,2.8946,-.0196;-.8789,3.3321,.8383;-.3397,1.3939,-.3297; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 basicity/ CONF77 gas 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 266.1993626601 19 19 19 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) -0.0108739445 0.000000 1.029642 0.000000 1.031748 1.732419 0.000000 5.037352 5.633859 4.264626 0.000000 5.232160 4.367692 5.816785 9.778909 0.000000 3.227992 3.812168 3.858695 7.242444 6.338350 0.000000 2.503664 3.098722 1.472820 3.372308 6.885393 4.961957 0.000000 3.159804 3.548851 2.164947 3.758555 6.870908 5.671131 0.962008 0.000000 2.506781 1.478160 3.067873 6.624383 3.365719 4.953463 4.232667 4.458105 0.000000 3.108805 2.144365 3.705166 6.852499 3.723693 5.491909 4.856769 5.130058 0.962234 0.000000 3.133912 3.795144 2.166985 2.418363 7.777742 5.460149 0.985012 1.576081 4.936854 5.442439 0.000000 3.202199 2.207246 3.739727 7.463878 2.413600 5.289486 4.843704 4.941904 0.984101 1.577520 5.639298 0.000000 4.657011 3.756943 5.135486 8.975367 0.963301 6.211533 6.115899 6.046373 2.698279 3.148034 7.000255 1.714453 0.000000 5.328374 4.431445 5.673354 9.323365 1.544657 7.065021 6.487463 6.282268 3.331026 3.741292 7.371906 2.391348 0.963439 0.000000 4.541531 5.237212 3.701214 0.963044 9.378091 6.580011 2.690987 3.126660 6.352590 6.703123 1.706128 7.144599 8.595833 8.966193 0.000000 5.213859 5.995089 4.383036 1.546505 10.139766 6.882519 3.337247 3.748233 7.188560 7.575198 2.396291 7.962156 9.379705 9.763804 0.963173 0.000000 2.613002 3.166298 3.187088 6.897017 5.698216 0.963789 4.288320 4.909287 4.324570 4.981316 4.908261 4.607046 5.492633 6.298139 6.202387 6.566593 0.000000 3.297624 3.822372 3.697285 7.380463 5.888108 1.551017 4.598288 5.101880 4.918088 5.663983 5.269346 5.065698 5.719951 6.466723 6.609050 6.899116 0.963433 0.000000 0.998070 1.696151 1.694672 5.674003 5.258390 2.289894 3.026195 3.684136 3.070388 3.729357 3.681045 3.579319 4.820087 5.563574 5.074489 5.618200 1.616061 2.326262 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1132,.4846,-.5299;-.7268,-.0963,-.6609;.8485,.0459,.0458;4.7156,-1.5466,-.7887;-4.9266,-.5074,.4658;-.2833,3.6881,-.5401;1.9483,-.5221,.8438;1.8249,-1.132,1.5775;-1.8842,-.9863,-.8915;-2.0653,-1.3617,-1.7588;2.8494,-.6676,.4735;-2.7166,-1.0052,-.3669;-4.1395,-1.0489,.5886;-4.4052,-1.8023,1.127;4.4236,-.8929,-.1446;5.2072,-.407,.134;-.4262,2.9667,.0829;-.5138,3.3598,.9581;-.0898,1.4237,-.2598; 1.8236957 0.5803825 0.4772147 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= 210 RedAO= T EigKep= 6.47D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209367372685 -459.209367373 1 4.577452532215e+02 -1.609323573801e+03 4.261804644910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT154.900S Tue Jul 18 19:15:28 2023 -19.31346 -19.29327 -19.27537 -19.27182 -19.27175 -19.27121 -1.21875 -1.18070 -1.16863 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70297 -0.68942 -0.68835 -0.68457 -0.68173 -0.59277 -0.56296 -0.56049 -0.53565 -0.52196 -0.51489 -0.48521 -0.47014 -0.46969 -0.46666 -0.46328 -0.12485 -0.10627 -0.10435 -0.07638 -0.06517 -0.03173 -0.02399 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02069 0.02355 0.03027 0.03831 0.04623 0.05414 0.06236 0.07005 0.07997 0.08757 0.09196 0.09956 0.10601 0.10967 0.12516 0.13251 0.15263 0.15532 0.15970 0.17645 0.18581 0.19229 0.19872 0.20574 0.23694 0.35146 0.35876 0.36232 0.36700 0.37670 0.37907 0.38129 0.38199 0.43093 0.45935 0.46548 0.49105 0.50277 0.74286 0.77492 0.78474 0.79026 0.80139 0.82150 0.83325 0.83969 0.85009 0.86638 0.86909 0.87137 0.88619 0.89299 0.91568 0.92470 0.93221 0.96017 1.10032 1.10218 1.10573 1.11762 1.12074 1.14655 1.15243 1.15476 1.19402 1.19657 1.22637 1.24087 1.26340 1.26380 1.30103 1.32788 1.33172 1.36123 1.39084 1.39858 1.40079 1.46501 1.48014 1.49238 1.52936 1.55946 1.58084 1.59044 1.60449 1.80720 1.82539 1.83242 1.83928 1.84478 1.86644 1.89859 1.91258 1.93748 1.95247 1.96169 2.13792 2.14786 2.20628 2.21935 2.23034 2.23526 2.24801 2.26312 2.32306 2.33680 2.41785 2.42448 2.42617 2.54826 2.56886 2.58800 2.62129 2.63423 2.93253 2.93666 2.94898 2.97657 2.98305 2.99198 3.00046 3.00149 3.01242 3.02118 3.11880 3.13262 3.15293 3.17051 3.17172 3.18441 3.19455 3.53088 3.54464 3.55236 3.57767 3.57907 3.59471 3.70009 3.71488 3.71970 3.72955 3.73636 3.74383 3.75430 4.77964 4.79506 4.79907 4.80626 4.82301 4.86528 5.16221 5.17608 5.21320 5.22169 5.26821 5.46456 5.47596 5.48253 5.53707 5.54247 5.67126 5.74711 49.68605 49.70946 49.71659 49.74398 49.76839 49.78276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.717673 0.544474 0.539757 0.312242 0.309965 0.317618 -0.738932 0.309123 -0.744027 0.311218 0.487109 0.484293 -0.617699 0.308088 -0.623376 0.309669 -0.623382 0.317793 0.513741 1.00000 -0.5846 0.6618 0.6152 1.0762 30.3344 -10.2715 -29.7763 -0.4927 -3.3701 0.9726 33.5722 -7.0337 -26.5385 -0.4927 -3.3701 0.9726 25.6278 72.4819 -0.5399 -11.2694 -76.7031 9.8532 -7.5025 -7.9206 4.2430 9.5896 145.5403 -173.0488 -101.0971 10.8812 -194.5330 -12.3365 1.5978 14.5951 8.6229 -269.9246 -262.4421 -55.2805 -0.9392 -38.6142 7.3267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF77 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2093674 RMSD=9.217e-10 Dipole=-0.2313214,0.2418074,0.2594193 Quadrupole=22.8780255,-4.7544445,-18.1235811,3.5442077,-8.691985,-1.1889774 PG=C01 [X(H13O6)] 0 -0.0373607653 0.4760181375 -0.5791391687 0 -0.7912181025 -0.2249962324 -0.5581664532 0 0.8263741838 0.1869162483 -0.0944885458 0 4.7385848282 -0.9004343693 -1.3980649589 0 -4.6906008696 -1.1425504608 1.1824197296 0 -0.9051940733 3.5831162037 -0.6920013627 0 2.0966162421 -0.1629881915 0.5637283932 0 2.1662226319 -0.7309304844 1.3370694831 0 -1.82324922 -1.2831096598 -0.5744523182 0 -2.0622294378 -1.7403971674 -1.3866530761 0 2.9507022324 -0.205964614 0.0749146504 0 -2.564611318 -1.3819356421 0.0651343923 0 -3.8221309051 -1.5578889385 1.2171046907 0 -3.8969666058 -2.3013785757 1.8252480355 0 4.442341218 -0.2505249299 -0.7520687439 0 5.1750718899 0.3592388243 -0.614239992 0 -0.8530926779 2.8945566756 -0.019647361 0 -0.8788677024 3.3320567816 0.8383347977 0 -0.3396966085 1.3939164516 -0.3297405805 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0374,.476,-.5791;-.7912,-.225,-.5582;.8264,.1869,-.0945;4.7386,-.9004,-1.3981;-4.6906,-1.1425,1.1824;-.9052,3.5831,-.692;2.0966,-.163,.5637;2.1662,-.7309,1.3371;-1.8232,-1.2831,-.5745;-2.0622,-1.7404,-1.3867;2.9507,-.206,.0749;-2.5646,-1.3819,.0651;-3.8221,-1.5579,1.2171;-3.897,-2.3014,1.8252;4.4423,-.2505,-.7521;5.1751,.3592,-.6142;-.8531,2.8946,-.0196;-.8789,3.3321,.8383;-.3397,1.3939,-.3297; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF77 gas 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 266.1993626601 19 19 19 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) -0.0108739445 0.000000 1.029642 0.000000 1.031748 1.732419 0.000000 5.037352 5.633859 4.264626 0.000000 5.232160 4.367692 5.816785 9.778909 0.000000 3.227992 3.812168 3.858695 7.242444 6.338350 0.000000 2.503664 3.098722 1.472820 3.372308 6.885393 4.961957 0.000000 3.159804 3.548851 2.164947 3.758555 6.870908 5.671131 0.962008 0.000000 2.506781 1.478160 3.067873 6.624383 3.365719 4.953463 4.232667 4.458105 0.000000 3.108805 2.144365 3.705166 6.852499 3.723693 5.491909 4.856769 5.130058 0.962234 0.000000 3.133912 3.795144 2.166985 2.418363 7.777742 5.460149 0.985012 1.576081 4.936854 5.442439 0.000000 3.202199 2.207246 3.739727 7.463878 2.413600 5.289486 4.843704 4.941904 0.984101 1.577520 5.639298 0.000000 4.657011 3.756943 5.135486 8.975367 0.963301 6.211533 6.115899 6.046373 2.698279 3.148034 7.000255 1.714453 0.000000 5.328374 4.431445 5.673354 9.323365 1.544657 7.065021 6.487463 6.282268 3.331026 3.741292 7.371906 2.391348 0.963439 0.000000 4.541531 5.237212 3.701214 0.963044 9.378091 6.580011 2.690987 3.126660 6.352590 6.703123 1.706128 7.144599 8.595833 8.966193 0.000000 5.213859 5.995089 4.383036 1.546505 10.139766 6.882519 3.337247 3.748233 7.188560 7.575198 2.396291 7.962156 9.379705 9.763804 0.963173 0.000000 2.613002 3.166298 3.187088 6.897017 5.698216 0.963789 4.288320 4.909287 4.324570 4.981316 4.908261 4.607046 5.492633 6.298139 6.202387 6.566593 0.000000 3.297624 3.822372 3.697285 7.380463 5.888108 1.551017 4.598288 5.101880 4.918088 5.663983 5.269346 5.065698 5.719951 6.466723 6.609050 6.899116 0.963433 0.000000 0.998070 1.696151 1.694672 5.674003 5.258390 2.289894 3.026195 3.684136 3.070388 3.729357 3.681045 3.579319 4.820087 5.563574 5.074489 5.618200 1.616061 2.326262 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1132,.4846,-.5299;-.7268,-.0963,-.6609;.8485,.0459,.0458;4.7156,-1.5466,-.7887;-4.9266,-.5074,.4658;-.2833,3.6881,-.5401;1.9483,-.5221,.8438;1.8249,-1.132,1.5775;-1.8842,-.9863,-.8915;-2.0653,-1.3617,-1.7588;2.8494,-.6676,.4735;-2.7166,-1.0052,-.3669;-4.1395,-1.0489,.5886;-4.4052,-1.8023,1.127;4.4236,-.8929,-.1446;5.2072,-.407,.134;-.4262,2.9667,.0829;-.5138,3.3598,.9581;-.0898,1.4237,-.2598; 1.8236957 0.5803825 0.4772147 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= 351 RedAO= T EigKep= 4.91D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.215016758987 -459.227487696612 -0.012470937625 -459.227533799688 -0.000046103076 -459.227564145582 -0.000030345894 -459.227572521610 -0.000008376029 -459.227572601422 -0.000000079812 -459.227572633312 -0.000000031891 -459.227572633570 -0.000000000258 -459.227572633595 -0.000000000025 -459.227572634 9 4.577007395640e+02 -1.609297376589e+03 4.261805756762e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT343.200S Tue Jul 18 19:16:12 2023 -19.31454 -19.29351 -19.27499 -19.27256 -19.27220 -19.27164 -1.21927 -1.18010 -1.16798 -1.16499 -1.15473 -1.15159 -0.73292 -0.73079 -0.70219 -0.68923 -0.68834 -0.68314 -0.68050 -0.59338 -0.56330 -0.56089 -0.53647 -0.52266 -0.51656 -0.48660 -0.47194 -0.47150 -0.46739 -0.46428 -0.12637 -0.10695 -0.10524 -0.07722 -0.06651 -0.03364 -0.02524 -0.02085 -0.01862 -0.01791 -0.00578 -0.00251 0.01995 0.02219 0.02931 0.03675 0.04452 0.05259 0.06088 0.06771 0.07656 0.08393 0.08938 0.09578 0.10277 0.10733 0.12090 0.12830 0.14824 0.15086 0.15437 0.16901 0.17773 0.18694 0.19283 0.20030 0.23010 0.33658 0.34256 0.34784 0.35025 0.35942 0.36098 0.36438 0.36808 0.40904 0.42091 0.43745 0.45514 0.46783 0.47460 0.48673 0.48868 0.49736 0.50090 0.51013 0.53107 0.54135 0.57053 0.58317 0.60007 0.60549 0.61706 0.62229 0.63306 0.64326 0.65860 0.65997 0.66596 0.68838 0.72772 0.73296 0.73743 0.76997 0.77686 0.80065 0.80592 0.81556 0.82401 0.83796 0.85391 0.85646 0.87315 0.87848 0.88263 0.88899 0.89654 0.89932 0.91258 0.95586 0.96978 0.97154 0.98325 0.99175 1.00353 1.00578 1.01256 1.02741 1.02961 1.03715 1.04081 1.05322 1.06117 1.06833 1.08545 1.10274 1.10853 1.13428 1.15615 1.17777 1.21161 1.21683 1.22646 1.25299 1.25756 1.27457 1.29578 1.32100 1.34550 1.35350 1.35943 1.38628 1.40513 1.41153 1.41387 1.46703 1.46950 1.49018 1.49398 1.52015 1.52623 1.56644 1.59953 1.61468 1.65202 1.76150 1.78145 1.80887 2.05116 2.07059 2.08781 2.13295 2.15617 2.55116 2.55170 2.55417 2.58709 2.59837 2.60433 2.63123 2.63968 2.69293 2.69805 2.76536 2.78012 2.85759 2.90445 2.91126 2.91266 2.96545 2.99143 3.01936 3.03971 3.07816 3.08170 3.09756 3.11061 3.11412 3.12880 3.14451 3.16291 3.16531 3.17953 3.19127 3.20023 3.20794 3.21738 3.23073 3.24773 3.26986 3.27518 3.34485 3.36355 3.37567 3.43727 3.44883 3.53618 3.54610 3.55560 3.64962 3.65540 3.71159 3.78964 3.80997 3.81317 3.82573 3.83528 3.85674 3.87213 3.87511 3.87984 3.90077 3.95642 4.02615 4.03257 4.07546 4.09048 4.09230 4.15036 4.16184 4.23993 4.24676 4.42628 4.43618 4.44425 4.49137 4.52286 4.56099 4.62638 4.64092 4.65049 4.73757 4.76868 4.77997 4.78707 4.84603 4.86545 4.88439 4.90321 4.91333 4.96870 4.97901 5.01233 5.01789 5.05740 5.06052 5.07345 5.08590 5.09172 5.09263 5.09689 5.11859 5.15583 5.17259 5.19731 5.22183 5.26617 5.30120 5.30987 5.31472 5.32054 5.32956 5.33395 5.36567 5.37317 5.39617 5.42642 5.43611 5.44319 5.44559 5.44576 5.46468 5.52585 5.55486 5.61907 5.62922 5.63051 5.64248 5.66366 5.68596 5.72301 5.74194 6.54587 6.60392 6.77074 6.79986 6.83203 6.85606 6.86403 6.87334 6.87936 6.88122 6.90351 6.94497 6.96543 14.17871 14.18778 14.19255 14.19415 14.20265 14.20978 14.21338 14.21494 14.22028 14.22756 14.25210 14.25801 14.30599 14.33226 14.33957 14.35733 14.37056 14.42096 14.51405 14.52158 14.53508 14.54863 14.55285 14.68690 14.74347 14.92428 14.92844 14.93049 14.94842 14.95598 49.78877 49.82877 49.83733 49.84829 49.89573 49.93065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.744191 0.566643 0.567950 0.253654 0.255037 0.255140 -0.655276 0.240149 -0.659517 0.240786 0.454079 0.456886 -0.502010 0.253914 -0.497583 0.251852 -0.496898 0.254863 0.504521 1.00000 -0.5503 0.6888 0.5846 1.0579 28.8752 -10.6850 -29.6827 -0.5189 -3.2753 0.9113 32.7060 -6.8541 -25.8518 -0.5189 -3.2753 0.9113 25.4896 70.5214 -0.5970 -11.1853 -73.9998 9.8999 -7.2478 -7.7273 3.9588 9.4735 89.5030 -181.8121 -100.9405 9.7650 -187.2389 -12.2469 0.6355 14.6812 8.5864 -272.4704 -263.5646 -55.3410 -0.6328 -38.1630 7.1903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF77 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2275726 RMSD=3.269e-09 Dipole=-0.2213308,0.2533722,0.2450313 Quadrupole=22.2988559,-4.6448493,-17.6540067,3.4228012,-8.457015,-1.1792604 PG=C01 [X(H13O6)] 0 -0.0373607653 0.4760181375 -0.5791391687 0 -0.7912181025 -0.2249962324 -0.5581664532 0 0.8263741838 0.1869162483 -0.0944885458 0 4.7385848282 -0.9004343693 -1.3980649589 0 -4.6906008696 -1.1425504608 1.1824197296 0 -0.9051940733 3.5831162037 -0.6920013627 0 2.0966162421 -0.1629881915 0.5637283932 0 2.1662226319 -0.7309304844 1.3370694831 0 -1.82324922 -1.2831096598 -0.5744523182 0 -2.0622294378 -1.7403971674 -1.3866530761 0 2.9507022324 -0.205964614 0.0749146504 0 -2.564611318 -1.3819356421 0.0651343923 0 -3.8221309051 -1.5578889385 1.2171046907 0 -3.8969666058 -2.3013785757 1.8252480355 0 4.442341218 -0.2505249299 -0.7520687439 0 5.1750718899 0.3592388243 -0.614239992 0 -0.8530926779 2.8945566756 -0.019647361 0 -0.8788677024 3.3320567816 0.8383347977 0 -0.3396966085 1.3939164516 -0.3297405805