Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization acidity/ CONF4 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.0136,.9098,-.3232;-.0196,.9974,-1.7909;1.7201,1.5281,-.5147;-.3793,1.4435,.2937;.7444,-.8201,-.8569;1.4889,.1009,1.0061;-1.1988,-1.0548,1.5905;-.2848,-.9437,1.8933;-.7026,.8303,-2.4793;-.7807,-.1261,-2.4175;-1.4167,-.1597,1.2672;1.8299,-1.3642,1.2376;.3351,-1.7053,-.9384;-.3144,-1.6885,-.2208;-1.3514,1.5637,.5176;-1.7496,1.446,-.3501;1.7225,-.5501,1.7352; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187233/Gau-9549.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187233/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/ga #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 acidity/ CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 10 15 17 14 16 1.797 0.9582 1.6141 1.8303 1.6271 0.984 1.0048 0.9786 1.005 0.9693 0.9764 0.9615 1.8805 0.9602 0.968 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 2 3 3 3 4 4 5 1 1 1 8 2 7 5 4 4 11 6 1 1 1 1 1 1 1 1 1 1 2 4 5 7 9 11 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 15 13 11 10 15 14 11 16 16 12 103.2519 78.4554 73.9386 149.2569 119.9554 131.3012 105.5862 107.2799 95.9857 79.1233 164.1889 163.6524 160.1713 102.0488 100.3863 164.6839 101.7226 90.7315 100.6539 103.4774 101.4875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 1 1 6 6 17 17 7 7 -1 -2 174.548 estimate D2E/DX2|estimate D2E/DX2 170.7317 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 4 5 6 2 3 5 6 2 3 4 6 2 3 4 5 1 1 1 1 8 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 7 11 11 2 2 2 2 4 4 4 4 5 5 5 5 17 17 17 17 9 15 15 13 11 15 15 9 9 9 9 15 15 15 15 13 13 13 13 12 12 12 12 10 11 16 14 15 4 16 169.6851 -71.9247 40.0561 10.304 47.0056 145.7669 -21.9391 -102.3791 -89.2715 177.0254 -17.19 75.7582 45.3498 -110.5097 124.7646 18.6221 -31.8027 61.7967 -42.0645 -11.8771 33.8214 1.0242 102.163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 294.9462092385 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.72D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 22 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00147 0.00335 0.00416 0.00480 0.01244 0.02409 0.02725 0.03156 0.03794 0.03963 0.04664 0.05127 0.05916 0.05989 0.06209 0.06680 0.06993 0.09019 0.09512 0.10766 0.11643 0.13302 0.14435 0.15708 0.16167 0.16927 0.17978 0.20713 0.23296 0.25404 0.29064 0.41401 0.45561 0.47093 0.50048 0.51247 0.52724 0.54148 0.55088 0.55174 0.55521 0.56321 0.60389 1.04471 -1.96049965e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.42308 1.81622 3.26306 3.48802 3.05692 1.86822 1.88105 1.85614 1.91622 1.84430 1.84861 1.82885 3.60999 1.81781 1.84003 1.82877 1.84859 1.30580 1.25480 2.55332 2.15058 2.30884 1.86630 1.79191 1.62705 1.40571 2.83764 2.79381 2.80405 1.78968 1.74951 2.82726 1.78140 1.59558 1.75251 1.86291 1.80345 3.02703 3.04739 3.02216 -1.15167 0.75312 0.11250 0.77387 2.50732 -0.39516 -1.80927 -1.28802 -2.95158 -0.08112 1.51065 1.25573 -1.62483 2.44389 0.65711 -0.68382 1.12930 -0.74352 -0.55387 0.68702 -0.11958 1.64872 -0.00002 0.00001 -0.00000 -0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00004 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00009 0.00004 0.00129 -0.00126 0.00059 0.00003 -0.00010 0.00016 0.00001 0.00003 -0.00009 0.00006 0.00171 0.00005 -0.00002 0.00004 0.00019 -0.00018 0.00017 -0.00018 0.00021 -0.00025 0.00008 0.00009 -0.00037 0.00001 -0.00043 -0.00011 -0.00043 -0.00017 0.00000 0.00002 0.00043 -0.00001 0.00003 0.00010 0.00003 0.00001 -0.00043 -0.00023 -0.00006 0.00005 -0.00094 0.00003 0.00011 -0.00005 0.00002 -0.00016 -0.00062 -0.00033 -0.00072 0.00070 0.00030 0.00015 0.00001 0.00009 0.00020 0.00010 0.00023 0.00100 -0.00146 -0.00142 -0.00032 -0.00002 -0.00053 -0.00044 -0.00045 0.00003 0.00003 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00054 -0.00003 0.00000 -0.00000 -0.00000 0.00004 0.00008 0.00013 -0.00007 -0.00022 -0.00015 0.00030 0.00014 0.00005 -0.00002 0.00007 0.00013 0.00006 -0.00006 0.00007 -0.00016 -0.00014 -0.00006 -0.00033 -0.00001 0.00004 0.00017 -0.00040 -0.00046 -0.00018 -0.00024 0.00008 0.00011 0.00010 0.00001 -0.00034 -0.00046 -0.00040 -0.00030 -0.00002 0.00004 0.00011 -0.00017 0.00015 -0.00015 0.00022 0.00061 0.00039 0.00006 -0.00008 -0.00023 0.00003 0.00077 -0.00169 0.00014 0.00006 -0.00007 0.00017 0.00005 0.00004 -0.00005 0.00005 0.00116 0.00002 -0.00002 0.00003 0.00019 -0.00014 0.00025 -0.00005 0.00015 -0.00046 -0.00006 0.00039 -0.00023 0.00006 -0.00044 -0.00004 -0.00030 -0.00011 -0.00005 0.00009 0.00027 -0.00016 -0.00003 -0.00024 0.00001 0.00005 -0.00026 -0.00063 -0.00053 -0.00013 -0.00117 0.00012 0.00023 0.00004 0.00003 -0.00049 -0.00108 -0.00073 -0.00102 0.00068 0.00034 0.00027 -0.00016 0.00024 0.00005 0.00032 0.00084 0.00139 -0.00140 -0.00150 3.42285 1.81624 3.26383 3.48632 3.05707 1.86828 1.88098 1.85631 1.91627 1.84435 1.84856 1.82889 3.61116 1.81783 1.84001 1.82880 1.84877 1.30566 1.25504 2.55327 2.15073 2.30837 1.86624 1.79230 1.62682 1.40577 2.83719 2.79376 2.80376 1.78956 1.74946 2.82736 1.78167 1.59542 1.75248 1.86268 1.80347 3.02708 3.04713 3.02153 -1.15220 0.75299 0.11133 0.77398 2.50755 -0.39512 -1.80924 -1.28851 -2.95266 -0.08185 1.50963 1.25641 -1.62449 2.44416 0.65696 -0.68358 1.12934 -0.74319 -0.55303 0.68841 -0.12097 1.64722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000017 0.001123 0.000462 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.746766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 10 15 17 14 16 1.8114 0.9611 1.7267 1.8458 1.6177 0.9886 0.9954 0.9822 1.014 0.976 0.9782 0.9678 1.9103 0.9619 0.9737 0.9677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 2 3 3 3 4 4 5 1 1 1 8 2 7 5 4 4 11 6 1 1 1 1 1 1 1 1 1 1 2 4 5 7 9 11 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 15 13 11 10 15 14 11 16 16 12 105.9162 74.8168 71.8945 146.2947 123.2193 132.2866 106.9312 102.6689 93.2232 80.5413 162.5845 160.0734 160.6604 102.5409 100.2396 161.9903 102.0668 91.4198 100.4112 106.737 103.3302 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 1 6 17 7 -1 173.4361 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 4 5 6 2 3 5 6 2 3 4 6 2 3 4 5 1 1 1 1 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 7 11 2 2 2 2 4 4 4 4 5 5 5 5 17 17 17 17 9 15 15 13 11 15 9 9 9 9 15 15 15 15 13 13 13 13 12 12 12 12 10 11 16 14 15 4 173.1569 -65.9858 43.1505 6.4457 44.3393 143.6589 -22.6411 -103.6636 -73.7979 -169.1129 -4.6478 86.554 71.9481 -93.0956 140.0245 37.6499 -39.1797 64.7039 -42.6003 -31.7346 39.3632 -6.8512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0162700374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.0136,.9098,-.3232;-.0196,.9974,-1.7909;1.7201,1.5281,-.5147;-.3793,1.4435,.2937;.7444,-.8201,-.8569;1.4889,.1009,1.0061;-1.1988,-1.0548,1.5905;-.2848,-.9437,1.8933;-.7026,.8302,-2.4793;-.7807,-.1261,-2.4175;-1.4167,-.1597,1.2672;1.8299,-1.3642,1.2376;.3351,-1.7053,-.9384;-.3144,-1.6885,-.2208;-1.3514,1.5637,.5176;-1.7496,1.446,-.3501;1.7225,-.5501,1.7352; 0.000000 1.797022 0.000000 0.958192 2.221901 0.000000 1.614112 2.161864 2.251230 0.000000 1.830252 2.181558 2.565724 2.776730 0.000000 1.627080 3.301919 2.098408 2.408420 2.207568 0.000000 3.523702 4.127432 4.429814 2.931743 3.133804 2.983444 0.000000 3.167648 4.172691 3.990962 2.875153 2.939080 2.241483 0.969258 0.000000 2.756888 0.984029 3.196242 2.858320 2.729396 4.181274 4.512566 4.737243 0.000000 2.945912 1.494634 3.551119 3.158326 2.289729 4.113840 4.135401 4.415614 0.961494 0.000000 3.094995 3.555566 3.982824 2.143376 3.101267 2.928908 0.976394 1.512584 3.940302 3.739300 0.000000 2.876374 4.262545 3.383492 3.695226 2.420980 1.521954 3.064791 2.253575 5.004432 4.659114 3.462914 0.000000 2.770825 2.856020 3.542923 3.455879 0.978638 2.893911 3.028387 2.997162 3.143262 2.434435 3.212782 2.661866 0.000000 2.919752 3.124999 3.817281 3.174614 1.509849 2.821200 2.112961 2.241731 3.405196 2.735647 2.401325 2.613415 0.967977 0.000000 2.593776 2.724575 3.240560 1.004821 3.458899 3.232062 2.833941 3.052439 3.152814 3.434484 1.880466 4.383132 3.956048 3.492456 0.000000 2.814876 2.295647 3.474611 1.514041 3.407643 3.759922 3.213026 3.590166 2.451323 2.772075 2.303164 4.819841 3.823945 3.449842 0.961910 0.000000 2.621273 4.226501 3.062875 3.235771 2.783677 1.004965 2.968106 2.051610 5.054612 4.867336 3.197809 0.960221 3.226115 3.044863 3.924293 4.515410 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.3503,-.4775,-1.274;-1.946,-.4743,-.4475;-.5598,-.7906,-2.155;-.5234,1.0859,-.9119;-.1064,-1.3766,.3014;1.2739,-.4949,-1.1786;1.4144,1.1804,1.2861;1.9112,.7425,.5784;-2.665,-.4294,.2228;-2.2098,-.7891,.9896;.6733,1.5842,.7951;2.2335,-1.3011,-.3152;.0908,-1.5431,1.2454;.4726,-.6967,1.5188;-.7035,1.9504,-.4323;-1.5024,1.7219,.0522;2.249,-.5821,-.9515; 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0.000000 1.811417 0.000000 0.961100 2.271518 0.000000 1.726739 2.150456 2.392429 0.000000 1.845779 2.147100 2.591875 2.790435 0.000000 1.617654 3.282286 2.108570 2.431572 2.245516 0.000000 3.562442 4.088796 4.476635 2.948565 3.068371 2.956215 0.000000 3.184207 4.132209 4.012654 2.881450 2.906923 2.204351 0.975964 0.000000 2.770565 0.988621 3.254981 2.786524 2.676793 4.144779 4.410472 4.649394 0.000000 2.957533 1.501379 3.590367 3.113442 2.218682 4.077683 4.029904 4.331334 0.967785 0.000000 3.184506 3.539738 4.089258 2.175872 3.064156 2.938847 0.978244 1.524494 3.844224 3.644848 0.000000 2.958220 4.418270 3.404743 3.833232 2.687463 1.550278 3.186175 2.337368 5.173437 4.850899 3.615389 0.000000 2.791597 2.764085 3.571670 3.432523 0.982227 2.978808 2.956877 3.004813 2.999107 2.259094 3.138020 3.060976 0.000000 2.976572 3.106443 3.875700 3.183658 1.520769 2.868062 2.032038 2.230999 3.333700 2.652697 2.333604 2.938390 0.973703 0.000000 2.684080 2.666614 3.372134 0.995410 3.411617 3.250277 2.856696 3.070466 3.002753 3.310974 1.910326 4.522844 3.849588 3.433429 0.000000 2.869170 2.199713 3.554894 1.508486 3.333524 3.761500 3.274783 3.633689 2.254281 2.626263 2.377111 4.986483 3.680483 3.396647 0.967744 0.000000 2.624930 4.216676 3.085956 3.210086 2.863817 1.014018 2.873582 1.941897 5.021382 4.840621 3.131090 0.961942 3.376493 3.106666 3.883877 4.483219 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2838,-.6884,-1.2819;-1.8997,-.5225,-.4804;-.4501,-1.1228,-2.1229;-.4943,1.0077,-1.0354;-.1381,-1.3329,.4415;1.3219,-.6077,-1.1028;1.3863,1.2117,1.2264;1.8997,.7375,.5452;-2.6092,-.3371,.1826;-2.178,-.6537,.9891;.6621,1.6131,.7055;2.4355,-1.3618,-.3318;-.0736,-1.3523,1.4214;.3974,-.5214,1.6108;-.7211,1.8672,-.5874;-1.5532,1.6255,-.1564;2.3011,-.5587,-.8439; 2.0386829 1.3692153 1.2843850 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 -9.56749857e-02 -4.05589134e-01 -1.87847155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 0.000193853 -0.000381533 -0.002059986 0.002905874 0.000991514 0.002625161 0.002677486 0.001801447 -0.000574693 0.000495661 0.001019467 0.000225232 0.002102446 0.003406518 0.000000030 0.000812917 0.001470929 -0.000757356 -0.000819052 -0.003151992 -0.001923839 0.003563997 0.000464395 0.002734867 -0.002777041 0.002613024 -0.001208806 -0.000475816 -0.004643426 -0.001226838 -0.001593693 0.003195518 0.000058319 0.002155700 -0.003420776 -0.000984851 0.000017997 -0.001753543 -0.002432353 -0.003208816 -0.001254437 0.002972437 -0.001347668 -0.001270536 0.002834053 -0.002275949 0.001341271 -0.003510553 -0.002427894 -0.000427841 0.003229173 0.004643426 0.002138753 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300782936697 -458.300783503224 -0.000000566527 -458.300783477413 0.000000025811 -458.300783520216 -0.000000042803 -458.300783520629 -0.000000000413 -458.300783520688 -0.000000000059 -458.300783520685 0.000000000003 -458.300783521 7 4.568454724714e+02 -1.686171400380e+03 4.753260815090e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6799.200S Tue Jul 18 13:23:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.152810 0.382561 0.243270 0.418294 0.349362 0.429823 -0.692298 0.300407 -0.661480 0.264150 0.379435 0.238428 -0.679217 0.314489 -0.721911 0.273695 -0.686198 -1.00000 -18.96797 -18.96149 -18.96043 -18.96014 -18.95609 -18.91691 -0.86283 -0.85377 -0.84799 -0.84504 -0.83765 -0.76669 -0.37568 -0.36765 -0.36433 -0.36066 -0.35793 -0.28354 -0.25551 -0.25135 -0.24162 -0.23374 -0.21958 -0.16874 -0.16363 -0.15843 -0.15492 -0.15224 -0.12472 -0.12263 0.14685 0.18282 0.19588 0.21240 0.22540 0.24363 0.25125 0.25726 0.25879 0.28617 0.29396 0.29770 0.31343 0.31966 0.32273 0.33880 0.34521 0.34980 0.35546 0.36332 0.36871 0.37922 0.38982 0.39201 0.40055 0.40182 0.42090 0.42949 0.45181 0.46567 0.52545 0.53985 0.56307 0.57497 0.60724 0.65599 0.66990 0.67388 0.68060 0.68392 0.70588 0.73298 0.74686 0.75643 0.78502 0.79925 1.07673 1.09428 1.10883 1.12357 1.13000 1.14820 1.15597 1.16110 1.17097 1.17994 1.19018 1.19121 1.20843 1.22963 1.24659 1.25809 1.26879 1.32925 1.36692 1.40450 1.40912 1.42752 1.43268 1.46230 1.47074 1.50845 1.53023 1.53998 1.54584 1.57988 1.59071 1.61659 1.61864 1.67705 1.70112 1.70974 1.72205 1.75372 1.77353 1.79713 1.84415 1.88279 1.89449 1.92502 1.95559 1.97192 2.07262 2.18387 2.20532 2.22302 2.25921 2.33856 2.39268 2.42390 2.46722 2.57517 2.59467 2.64737 2.68521 2.72959 2.73897 2.80107 2.81961 2.84951 2.86707 2.88811 2.93121 2.95256 3.07180 3.21847 3.25612 3.26492 3.27080 3.27396 3.28314 3.28642 3.30085 3.31228 3.31346 3.32544 3.37589 3.39248 3.46810 3.47817 3.50441 3.52418 3.55477 3.82252 3.85096 3.85863 3.87450 3.93060 4.04108 4.06020 4.06837 4.08177 4.08318 4.11934 5.14349 5.15610 5.16885 5.18923 5.20956 5.24625 5.33429 5.49323 5.52436 5.53953 5.55080 5.59066 5.75380 5.76664 5.79868 5.82781 5.84009 5.87615 50.03588 50.04258 50.04884 50.05909 50.07580 50.16953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145174 0.375595 0.244489 0.382280 0.342307 0.429510 -0.717353 0.351684 -0.672071 0.282344 0.364680 0.233204 -0.685571 0.331239 -0.695760 0.289507 -0.710911 -1.00000 1.30393979e-01 -5.68814663e-01 -2.85722182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3314 -1.4458 -0.7262 1.6515 -63.9118 -54.5801 -51.7200 -4.4826 0.2809 3.4564 -7.1745 2.1572 5.0173 -4.4826 0.2809 3.4564 20.6670 -14.6117 -12.3134 2.8532 -3.0719 9.1717 -14.6897 -1.6943 -6.8543 -10.5902 -860.2104 -427.4739 -321.6919 -37.5055 29.2815 -10.7910 29.2874 -1.4557 14.6707 -170.6949 -183.0760 -140.4531 -16.2572 -15.0147 -1.3850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.3007835 2.295E-9 2.611E-5 5.2500581,1.3592714,-6.6093295,1.4512534,-0.6806428,1.052133 C01 [X(H11O6)] 0.6351349 -0.0485746 -0.1281951 -0.000051145 -0.000054560 -0.000002038 0.000035535 0.000014686 0.000031555 0.000024190 -0.000018322 0.000001241 -0.000004728 -0.000002999 -0.000015614 0.000040605 0.000087678 -0.000007304 -0.000003556 0.000044006 -0.000042042 -0.000031871 -0.000031653 -0.000034656 0.000018194 0.000010612 0.000018931 -0.000028908 0.000005271 -0.000014229 0.000001856 -0.000016074 0.000002437 0.000037482 0.000021665 0.000027110 0.000005602 -0.000003449 0.000001989 -0.000009081 -0.000038394 0.000005750 -0.000010864 -0.000001694 0.000001897 -0.000009686 0.000025952 0.000013139 -0.000002414 -0.000014780 -0.000010250 -0.000011213 -0.000027945 0.000022086 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.1006,.899,-.3459;-.0189,1.0046,-1.766;1.8377,1.4818,-.5475;-.399,1.4595,.3011;.6925,-.8189,-.8837;1.4888,.0982,1.005;-1.1575,-1.1026,1.5478;-.2459,-.9562,1.8642;-.7675,.8427,-2.3912;-.823,-.1225,-2.3467;-1.4237,-.2106,1.2472;2.0191,-1.3031,1.4028;.1898,-1.6506,-1.0266;-.3866,-1.6774,-.2423;-1.3779,1.5324,.4668;-1.7152,1.4427,-.4358;1.6434,-.5117,1.8002; Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization acidity/ CONF4 gas EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.1006,.899,-.3459;-.0189,1.0046,-1.766;1.8377,1.4818,-.5475;-.399,1.4595,.3011;.6925,-.8189,-.8837;1.4888,.0982,1.005;-1.1575,-1.1026,1.5478;-.2459,-.9562,1.8642;-.7675,.8427,-2.3912;-.823,-.1225,-2.3467;-1.4237,-.2106,1.2472;2.0191,-1.3031,1.4028;.1898,-1.6506,-1.0266;-.3866,-1.6774,-.2423;-1.3779,1.5324,.4668;-1.7152,1.4427,-.4358;1.6434,-.5117,1.8002; Optimization acidity/ CONF4 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/gas/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 10 15 17 14 16 1.8114 0.9611 1.7267 1.8458 1.6177 0.9886 0.9954 0.9822 1.014 0.976 0.9782 0.9678 1.9103 0.9619 0.9737 0.9677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 2 3 3 3 4 4 5 1 1 1 8 2 7 5 4 4 11 6 1 1 1 1 1 1 1 1 1 1 2 4 5 7 9 11 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 15 13 11 10 15 14 11 16 16 12 105.9162 74.8168 71.8945 146.2947 123.2193 132.2866 106.9312 102.6689 93.2232 80.5413 162.5845 160.0734 160.6604 102.5409 100.2396 161.9903 102.0668 91.4198 100.4112 106.737 103.3302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 1 1 6 6 17 17 7 7 -1 -2 173.4361 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.6027 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 4 5 6 2 3 5 6 2 3 4 6 2 3 4 5 1 1 1 1 8 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 7 11 11 2 2 2 2 4 4 4 4 5 5 5 5 17 17 17 17 9 15 15 13 11 15 15 9 9 9 9 15 15 15 15 13 13 13 13 12 12 12 12 10 11 16 14 15 4 16 173.1569 -65.9858 43.1505 6.4457 44.3393 143.6589 -22.6411 -103.6636 -73.7979 -169.1129 -4.6478 86.554 71.9481 -93.0956 140.0245 37.6499 -39.1797 64.7039 -42.6003 -31.7346 39.3632 -6.8512 94.4646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00050 0.00065 0.00079 0.00087 0.00144 0.00465 0.00556 0.00707 0.00744 0.00886 0.01073 0.01118 0.01361 0.01630 0.02239 0.02426 0.02573 0.03080 0.03370 0.03529 0.04304 0.04792 0.06401 0.08143 0.08390 0.10174 0.11955 0.12789 0.15910 0.17968 0.19427 0.21761 0.38340 0.40378 0.43803 0.45246 0.46510 0.47551 0.49446 0.50715 0.51510 0.51820 0.53695 0.53862 0.80418 Angle between quadratic step and forces= 68.90 degrees. 1 2 3 0.00164769 0.00000266 0.00000000 0.00000448 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.42308 1.81622 3.26306 3.48802 3.05692 1.86822 1.88105 1.85614 1.91622 1.84430 1.84861 1.82885 3.60999 1.81781 1.84003 1.82877 1.84859 1.30580 1.25480 2.55332 2.15058 2.30884 1.86630 1.79191 1.62705 1.40571 2.83764 2.79381 2.80405 1.78968 1.74951 2.82726 1.78140 1.59558 1.75251 1.86291 1.80345 3.02703 3.04739 3.02216 -1.15167 0.75312 0.11250 0.77387 2.50732 -0.39516 -1.80927 -1.28802 -2.95158 -0.08112 1.51065 1.25573 -1.62483 2.44389 0.65711 -0.68382 1.12930 -0.74352 -0.55387 0.68702 -0.11958 1.64872 -0.00002 0.00001 -0.00000 -0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00004 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00005 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00002 0.00191 -0.00537 -0.00031 0.00010 -0.00024 0.00044 0.00015 0.00005 -0.00003 0.00005 0.00120 0.00001 -0.00005 0.00007 0.00066 -0.00061 0.00072 0.00029 0.00189 -0.00365 -0.00099 0.00190 -0.00007 0.00068 -0.00084 -0.00095 0.00090 -0.00024 -0.00015 0.00094 -0.00005 -0.00073 -0.00012 -0.00178 -0.00010 0.00030 -0.00049 -0.00531 -0.00353 -0.00140 -0.00490 0.00163 0.00173 0.00180 0.00108 -0.00135 -0.00378 -0.00260 -0.00283 0.00229 0.00321 0.00138 -0.00052 0.00090 -0.00167 0.00030 0.00336 0.00570 -0.00510 -0.00560 -0.00069 0.00002 0.00191 -0.00537 -0.00031 0.00010 -0.00024 0.00044 0.00015 0.00005 -0.00003 0.00005 0.00120 0.00001 -0.00005 0.00007 0.00066 -0.00061 0.00072 0.00029 0.00189 -0.00365 -0.00099 0.00190 -0.00007 0.00068 -0.00084 -0.00095 0.00090 -0.00024 -0.00015 0.00094 -0.00005 -0.00073 -0.00012 -0.00178 -0.00010 0.00030 -0.00049 -0.00531 -0.00353 -0.00140 -0.00490 0.00163 0.00173 0.00180 0.00108 -0.00135 -0.00378 -0.00260 -0.00283 0.00229 0.00321 0.00138 -0.00052 0.00090 -0.00167 0.00030 0.00336 0.00570 -0.00510 -0.00560 3.42239 1.81624 3.26497 3.48264 3.05661 1.86832 1.88081 1.85658 1.91636 1.84436 1.84859 1.82890 3.61119 1.81782 1.83999 1.82885 1.84925 1.30519 1.25552 2.55361 2.15247 2.30519 1.86531 1.79381 1.62698 1.40639 2.83680 2.79286 2.80496 1.78944 1.74936 2.82821 1.78135 1.59485 1.75239 1.86113 1.80335 3.02734 3.04690 3.01685 -1.15519 0.75172 0.10760 0.77550 2.50905 -0.39336 -1.80819 -1.28937 -2.95535 -0.08372 1.50782 1.25803 -1.62162 2.44526 0.65659 -0.68292 1.12763 -0.74321 -0.55051 0.69271 -0.12467 1.64312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000017 0.006504 0.001648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.023723e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7153161499 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162532713 0.000000 1.811417 0.000000 0.961100 2.271518 0.000000 1.726739 2.150456 2.392429 0.000000 1.845779 2.147100 2.591875 2.790435 0.000000 1.617654 3.282286 2.108570 2.431572 2.245516 0.000000 3.562442 4.088796 4.476635 2.948565 3.068371 2.956215 0.000000 3.184207 4.132209 4.012654 2.881450 2.906923 2.204351 0.975964 0.000000 2.770565 0.988621 3.254981 2.786524 2.676793 4.144779 4.410472 4.649394 0.000000 2.957533 1.501379 3.590367 3.113442 2.218682 4.077683 4.029904 4.331334 0.967785 0.000000 3.184506 3.539738 4.089258 2.175872 3.064156 2.938847 0.978244 1.524494 3.844224 3.644848 0.000000 2.958220 4.418270 3.404743 3.833232 2.687463 1.550278 3.186175 2.337368 5.173437 4.850899 3.615389 0.000000 2.791597 2.764085 3.571670 3.432523 0.982227 2.978808 2.956877 3.004813 2.999107 2.259094 3.138020 3.060976 0.000000 2.976572 3.106443 3.875700 3.183658 1.520769 2.868062 2.032038 2.230999 3.333700 2.652697 2.333604 2.938390 0.973703 0.000000 2.684080 2.666614 3.372134 0.995410 3.411617 3.250277 2.856696 3.070466 3.002753 3.310974 1.910326 4.522844 3.849588 3.433429 0.000000 2.869170 2.199713 3.554894 1.508486 3.333524 3.761500 3.274783 3.633689 2.254281 2.626263 2.377111 4.986483 3.680483 3.396647 0.967744 0.000000 2.624930 4.216676 3.085956 3.210086 2.863817 1.014018 2.873582 1.941897 5.021382 4.840621 3.131090 0.961942 3.376493 3.106666 3.883877 4.483219 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2838,-.6884,-1.2819;-1.8997,-.5225,-.4804;-.4501,-1.1228,-2.1229;-.4943,1.0077,-1.0354;-.1381,-1.3329,.4415;1.3219,-.6077,-1.1028;1.3863,1.2117,1.2264;1.8997,.7375,.5452;-2.6092,-.3371,.1826;-2.178,-.6537,.9891;.6621,1.6131,.7055;2.4355,-1.3618,-.3318;-.0736,-1.3523,1.4214;.3974,-.5214,1.6108;-.7211,1.8672,-.5874;-1.5532,1.6255,-.1564;2.3011,-.5587,-.8439; 2.0386829 1.3692153 1.2843850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783520689 -458.300783521 1 4.568454669682e+02 -1.686171399955e+03 4.753260865873e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.41D+01 1.78D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.03D+00 2.34D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.99D-02 1.80D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.84D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.20D-07 5.11D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.34D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.21D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 292 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.433 -1.008 56.820 0.198 0.785 55.490 70.639 -1.537 67.206 0.234 1.022 68.320 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2306.700S Tue Jul 18 13:29:11 2023 -18.96797 -18.96149 -18.96043 -18.96014 -18.95609 -18.91691 -0.86283 -0.85377 -0.84799 -0.84504 -0.83765 -0.76669 -0.37568 -0.36765 -0.36433 -0.36066 -0.35793 -0.28354 -0.25551 -0.25135 -0.24162 -0.23374 -0.21958 -0.16874 -0.16363 -0.15843 -0.15492 -0.15224 -0.12472 -0.12263 0.14685 0.18282 0.19588 0.21240 0.22540 0.24363 0.25125 0.25726 0.25879 0.28617 0.29396 0.29770 0.31343 0.31966 0.32273 0.33880 0.34521 0.34980 0.35546 0.36332 0.36871 0.37922 0.38982 0.39201 0.40055 0.40182 0.42090 0.42949 0.45181 0.46567 0.52545 0.53985 0.56307 0.57497 0.60724 0.65599 0.66990 0.67388 0.68060 0.68392 0.70588 0.73298 0.74686 0.75643 0.78502 0.79925 1.07673 1.09428 1.10883 1.12357 1.13000 1.14820 1.15597 1.16110 1.17097 1.17994 1.19018 1.19121 1.20843 1.22963 1.24659 1.25809 1.26879 1.32925 1.36692 1.40450 1.40912 1.42752 1.43268 1.46230 1.47074 1.50845 1.53023 1.53998 1.54584 1.57988 1.59071 1.61659 1.61864 1.67705 1.70112 1.70974 1.72205 1.75372 1.77353 1.79713 1.84415 1.88279 1.89449 1.92502 1.95559 1.97192 2.07262 2.18387 2.20532 2.22302 2.25921 2.33856 2.39268 2.42390 2.46722 2.57517 2.59467 2.64737 2.68521 2.72959 2.73897 2.80107 2.81961 2.84951 2.86707 2.88811 2.93121 2.95257 3.07180 3.21847 3.25612 3.26492 3.27080 3.27396 3.28314 3.28642 3.30085 3.31228 3.31346 3.32544 3.37589 3.39248 3.46810 3.47817 3.50441 3.52418 3.55477 3.82252 3.85096 3.85863 3.87450 3.93060 4.04108 4.06020 4.06837 4.08177 4.08318 4.11934 5.14349 5.15610 5.16885 5.18923 5.20956 5.24625 5.33429 5.49323 5.52436 5.53953 5.55080 5.59066 5.75380 5.76664 5.79868 5.82781 5.84009 5.87615 50.03588 50.04258 50.04884 50.05909 50.07580 50.16953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145174 0.375595 0.244489 0.382280 0.342307 0.429510 -0.717353 0.351684 -0.672071 0.282344 0.364680 0.233203 -0.685571 0.331239 -0.695760 0.289507 -0.710911 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900684 -0.000990 -0.014131 -0.012025 -0.023973 -0.048197 -1.00000 1.30394069e-01 -5.68814558e-01 -2.85721892e-01 6.24332381e+01 -1.00757669e+00 5.68197791e+01 1.97804421e-01 7.84645155e-01 5.54895003e+01 -4.0360 -0.0011 0.0008 0.0012 2.5092 5.5952 61.6288 64.7537 102.5095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.6279 64.7526 102.5095 111.9443 117.4146 134.2124 165.3379 187.5770 214.4186 235.7578 297.9087 306.9259 333.7074 382.6789 442.2523 459.1361 498.3123 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0.105448e+01 0.023040 0.053052 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.458363e+06 5.661210 13.035417 s ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3314 -1.4458 -0.7262 1.6515 -63.9118 -54.5801 -51.7200 -4.4826 0.2809 3.4564 -7.1745 2.1572 5.0173 -4.4826 0.2809 3.4564 20.6670 -14.6117 -12.3134 2.8532 -3.0719 9.1717 -14.6897 -1.6943 -6.8543 -10.5902 -860.2105 -427.4740 -321.6919 -37.5055 29.2815 -10.7910 29.2874 -1.4557 14.6707 -170.6949 -183.0760 -140.4531 -16.2572 -15.0147 -1.3850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.3007835 1.65E-9 2.61E-5 0.1385919 0.1517273 -458.1490562 -458.148112 -458.2002818 5.2500577,1.359272,-6.6093297,1.4512531,-0.6806437,1.0521345 C01 [X(H11O6)] 0.6351347 -0.0485749 -0.128195 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-0.000016079 0.000002438 0.000037486 0.000021644 0.000027124 0.000005601 -0.000003445 0.000001991 -0.000009085 -0.000038360 0.000005778 -0.000010840 -0.000001695 0.000001868 -0.000009664 0.000025932 0.000013109 -0.000002405 -0.000014768 -0.000010222 -0.000011209 -0.000027949 0.000022081 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.1006,.899,-.3459;-.0189,1.0046,-1.766;1.8377,1.4818,-.5475;-.399,1.4595,.3011;.6925,-.8189,-.8837;1.4888,.0982,1.005;-1.1575,-1.1026,1.5478;-.2459,-.9562,1.8642;-.7675,.8427,-2.3912;-.823,-.1225,-2.3467;-1.4237,-.2106,1.2472;2.0191,-1.3031,1.4028;.1898,-1.6506,-1.0266;-.3866,-1.6774,-.2423;-1.3779,1.5324,.4668;-1.7152,1.4427,-.4358;1.6434,-.5117,1.8002; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.1006,.899,-.3459;-.0189,1.0046,-1.766;1.8377,1.4818,-.5475;-.399,1.4595,.3011;.6925,-.8189,-.8837;1.4888,.0982,1.005;-1.1575,-1.1026,1.5478;-.2459,-.9562,1.8642;-.7675,.8427,-2.3912;-.823,-.1225,-2.3467;-1.4237,-.2106,1.2472;2.0191,-1.3031,1.4028;.1898,-1.6506,-1.0266;-.3866,-1.6774,-.2423;-1.3779,1.5324,.4668;-1.7152,1.4427,-.4358;1.6434,-.5117,1.8002; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF4 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7153161499 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162532713 0.000000 1.811417 0.000000 0.961100 2.271518 0.000000 1.726739 2.150456 2.392429 0.000000 1.845779 2.147100 2.591875 2.790435 0.000000 1.617654 3.282286 2.108570 2.431572 2.245516 0.000000 3.562442 4.088796 4.476635 2.948565 3.068371 2.956215 0.000000 3.184207 4.132209 4.012654 2.881450 2.906923 2.204351 0.975964 0.000000 2.770565 0.988621 3.254981 2.786524 2.676793 4.144779 4.410472 4.649394 0.000000 2.957533 1.501379 3.590367 3.113442 2.218682 4.077683 4.029904 4.331334 0.967785 0.000000 3.184506 3.539738 4.089258 2.175872 3.064156 2.938847 0.978244 1.524494 3.844224 3.644848 0.000000 2.958220 4.418270 3.404743 3.833232 2.687463 1.550278 3.186175 2.337368 5.173437 4.850899 3.615389 0.000000 2.791597 2.764085 3.571670 3.432523 0.982227 2.978808 2.956877 3.004813 2.999107 2.259094 3.138020 3.060976 0.000000 2.976572 3.106443 3.875700 3.183658 1.520769 2.868062 2.032038 2.230999 3.333700 2.652697 2.333604 2.938390 0.973703 0.000000 2.684080 2.666614 3.372134 0.995410 3.411617 3.250277 2.856696 3.070466 3.002753 3.310974 1.910326 4.522844 3.849588 3.433429 0.000000 2.869170 2.199713 3.554894 1.508486 3.333524 3.761500 3.274783 3.633689 2.254281 2.626263 2.377111 4.986483 3.680483 3.396647 0.967744 0.000000 2.624930 4.216676 3.085956 3.210086 2.863817 1.014018 2.873582 1.941897 5.021382 4.840621 3.131090 0.961942 3.376493 3.106666 3.883877 4.483219 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2838,-.6884,-1.2819;-1.8997,-.5225,-.4804;-.4501,-1.1228,-2.1229;-.4943,1.0077,-1.0354;-.1381,-1.3329,.4415;1.3219,-.6077,-1.1028;1.3863,1.2117,1.2264;1.8997,.7375,.5452;-2.6092,-.3371,.1826;-2.178,-.6537,.9891;.6621,1.6131,.7055;2.4355,-1.3618,-.3318;-.0736,-1.3523,1.4214;.3974,-.5214,1.6108;-.7211,1.8672,-.5874;-1.5532,1.6255,-.1564;2.3011,-.5587,-.8439; 2.0386829 1.3692153 1.2843850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783520682 -458.300783521 1 4.568454754170e+02 -1.686171402723e+03 4.753260809064e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT41.200S Tue Jul 18 13:29:17 2023 -18.96797 -18.96149 -18.96043 -18.96014 -18.95609 -18.91691 -0.86283 -0.85377 -0.84799 -0.84504 -0.83765 -0.76669 -0.37568 -0.36765 -0.36433 -0.36066 -0.35793 -0.28354 -0.25551 -0.25135 -0.24162 -0.23374 -0.21958 -0.16874 -0.16363 -0.15843 -0.15492 -0.15224 -0.12472 -0.12263 0.14685 0.18282 0.19588 0.21240 0.22540 0.24363 0.25125 0.25726 0.25879 0.28617 0.29396 0.29770 0.31343 0.31966 0.32273 0.33880 0.34521 0.34980 0.35546 0.36332 0.36871 0.37922 0.38982 0.39201 0.40055 0.40182 0.42090 0.42949 0.45181 0.46567 0.52545 0.53985 0.56307 0.57497 0.60724 0.65599 0.66990 0.67388 0.68060 0.68392 0.70588 0.73298 0.74686 0.75643 0.78502 0.79925 1.07673 1.09428 1.10883 1.12357 1.13000 1.14820 1.15597 1.16110 1.17097 1.17994 1.19018 1.19121 1.20843 1.22963 1.24659 1.25809 1.26879 1.32925 1.36692 1.40450 1.40912 1.42752 1.43268 1.46230 1.47074 1.50845 1.53023 1.53998 1.54584 1.57988 1.59071 1.61659 1.61864 1.67705 1.70112 1.70974 1.72205 1.75372 1.77353 1.79713 1.84415 1.88279 1.89449 1.92502 1.95559 1.97192 2.07262 2.18387 2.20532 2.22302 2.25921 2.33856 2.39268 2.42390 2.46722 2.57517 2.59467 2.64737 2.68521 2.72959 2.73897 2.80107 2.81961 2.84951 2.86707 2.88811 2.93121 2.95256 3.07180 3.21847 3.25612 3.26492 3.27080 3.27396 3.28314 3.28642 3.30085 3.31228 3.31346 3.32544 3.37589 3.39248 3.46810 3.47817 3.50441 3.52418 3.55477 3.82252 3.85096 3.85863 3.87450 3.93060 4.04108 4.06020 4.06837 4.08177 4.08318 4.11934 5.14349 5.15610 5.16885 5.18923 5.20956 5.24625 5.33429 5.49323 5.52436 5.53953 5.55080 5.59066 5.75380 5.76664 5.79868 5.82781 5.84009 5.87615 50.03588 50.04258 50.04884 50.05909 50.07580 50.16953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145174 0.375595 0.244489 0.382280 0.342307 0.429510 -0.717353 0.351684 -0.672071 0.282344 0.364680 0.233204 -0.685571 0.331239 -0.695760 0.289508 -0.710911 -1.00000 0.3314 -1.4458 -0.7262 1.6515 -63.9118 -54.5801 -51.7200 -4.4826 0.2809 3.4564 -7.1745 2.1572 5.0173 -4.4826 0.2809 3.4564 20.6670 -14.6117 -12.3134 2.8532 -3.0719 9.1717 -14.6897 -1.6943 -6.8543 -10.5902 -860.2104 -427.4739 -321.6919 -37.5055 29.2815 -10.7910 29.2874 -1.4557 14.6707 -170.6949 -183.0760 -140.4531 -16.2572 -15.0147 -1.3850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF4 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007835 RMSD=2.585e-09 Dipole=0.635135,-0.0485744,-0.1281952 Quadrupole=5.2500583,1.3592711,-6.6093294,1.4512535,-0.6806423,1.052132 PG=C01 [X(H11O6)] 0 1.1005569146 0.8989554287 -0.345887571 0 -0.0189264504 1.0046012178 -1.7660384584 0 1.8377331979 1.4817540572 -0.5474589828 0 -0.3990474714 1.4595236777 0.3010888865 0 0.6924976745 -0.8189461528 -0.8836612011 0 1.4887843924 0.0982250266 1.0050068061 0 -1.1574505034 -1.1026056237 1.5478252955 0 -0.2458690986 -0.9562424692 1.8642145938 0 -0.76746496 0.8426839535 -2.3912133103 0 -0.8230470801 -0.1224796797 -2.3467423758 0 -1.4237399367 -0.2106036838 1.2471857648 0 2.0191004246 -1.3031481651 1.4028492414 0 0.1897669993 -1.6505640421 -1.0266395986 0 -0.3866204294 -1.6773899949 -0.2423211146 0 -1.3778567397 1.532445893 0.4667890811 0 -1.7151920641 1.4426541806 -0.4358023559 0 1.6433860288 -0.5117463747 1.8001585291 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.1006,.899,-.3459;-.0189,1.0046,-1.766;1.8377,1.4818,-.5475;-.399,1.4595,.3011;.6925,-.8189,-.8837;1.4888,.0982,1.005;-1.1575,-1.1026,1.5478;-.2459,-.9562,1.8642;-.7675,.8427,-2.3912;-.823,-.1225,-2.3467;-1.4237,-.2106,1.2472;2.0191,-1.3031,1.4028;.1898,-1.6506,-1.0266;-.3866,-1.6774,-.2423;-1.3779,1.5324,.4668;-1.7152,1.4427,-.4358;1.6434,-.5117,1.8002; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF4 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7153161499 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162532713 0.000000 1.811417 0.000000 0.961100 2.271518 0.000000 1.726739 2.150456 2.392429 0.000000 1.845779 2.147100 2.591875 2.790435 0.000000 1.617654 3.282286 2.108570 2.431572 2.245516 0.000000 3.562442 4.088796 4.476635 2.948565 3.068371 2.956215 0.000000 3.184207 4.132209 4.012654 2.881450 2.906923 2.204351 0.975964 0.000000 2.770565 0.988621 3.254981 2.786524 2.676793 4.144779 4.410472 4.649394 0.000000 2.957533 1.501379 3.590367 3.113442 2.218682 4.077683 4.029904 4.331334 0.967785 0.000000 3.184506 3.539738 4.089258 2.175872 3.064156 2.938847 0.978244 1.524494 3.844224 3.644848 0.000000 2.958220 4.418270 3.404743 3.833232 2.687463 1.550278 3.186175 2.337368 5.173437 4.850899 3.615389 0.000000 2.791597 2.764085 3.571670 3.432523 0.982227 2.978808 2.956877 3.004813 2.999107 2.259094 3.138020 3.060976 0.000000 2.976572 3.106443 3.875700 3.183658 1.520769 2.868062 2.032038 2.230999 3.333700 2.652697 2.333604 2.938390 0.973703 0.000000 2.684080 2.666614 3.372134 0.995410 3.411617 3.250277 2.856696 3.070466 3.002753 3.310974 1.910326 4.522844 3.849588 3.433429 0.000000 2.869170 2.199713 3.554894 1.508486 3.333524 3.761500 3.274783 3.633689 2.254281 2.626263 2.377111 4.986483 3.680483 3.396647 0.967744 0.000000 2.624930 4.216676 3.085956 3.210086 2.863817 1.014018 2.873582 1.941897 5.021382 4.840621 3.131090 0.961942 3.376493 3.106666 3.883877 4.483219 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2838,-.6884,-1.2819;-1.8997,-.5225,-.4804;-.4501,-1.1228,-2.1229;-.4943,1.0077,-1.0354;-.1381,-1.3329,.4415;1.3219,-.6077,-1.1028;1.3863,1.2117,1.2264;1.8997,.7375,.5452;-2.6092,-.3371,.1826;-2.178,-.6537,.9891;.6621,1.6131,.7055;2.4355,-1.3618,-.3318;-.0736,-1.3523,1.4214;.3974,-.5214,1.6108;-.7211,1.8672,-.5874;-1.5532,1.6255,-.1564;2.3011,-.5587,-.8439; 2.0386829 1.3692153 1.2843850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783520682 -458.300783521 1 4.568454754170e+02 -1.686171402723e+03 4.753260809064e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT453.800S Tue Jul 18 13:30:21 2023 -18.96797 -18.96149 -18.96043 -18.96014 -18.95609 -18.91691 -0.86283 -0.85377 -0.84799 -0.84504 -0.83765 -0.76669 -0.37568 -0.36765 -0.36433 -0.36066 -0.35793 -0.28354 -0.25551 -0.25135 -0.24162 -0.23374 -0.21958 -0.16874 -0.16363 -0.15843 -0.15492 -0.15224 -0.12472 -0.12263 0.14685 0.18282 0.19588 0.21240 0.22540 0.24363 0.25125 0.25726 0.25879 0.28617 0.29396 0.29770 0.31343 0.31966 0.32273 0.33880 0.34521 0.34980 0.35546 0.36332 0.36871 0.37922 0.38982 0.39201 0.40055 0.40182 0.42090 0.42949 0.45181 0.46567 0.52545 0.53985 0.56307 0.57497 0.60724 0.65599 0.66990 0.67388 0.68060 0.68392 0.70588 0.73298 0.74686 0.75643 0.78502 0.79925 1.07673 1.09428 1.10883 1.12357 1.13000 1.14820 1.15597 1.16110 1.17097 1.17994 1.19018 1.19121 1.20843 1.22963 1.24659 1.25809 1.26879 1.32925 1.36692 1.40450 1.40912 1.42752 1.43268 1.46230 1.47074 1.50845 1.53023 1.53998 1.54584 1.57988 1.59071 1.61659 1.61864 1.67705 1.70112 1.70974 1.72205 1.75372 1.77353 1.79713 1.84415 1.88279 1.89449 1.92502 1.95559 1.97192 2.07262 2.18387 2.20532 2.22302 2.25921 2.33856 2.39268 2.42390 2.46722 2.57517 2.59467 2.64737 2.68521 2.72959 2.73897 2.80107 2.81961 2.84951 2.86707 2.88811 2.93121 2.95256 3.07180 3.21847 3.25612 3.26492 3.27080 3.27396 3.28314 3.28642 3.30085 3.31228 3.31346 3.32544 3.37589 3.39248 3.46810 3.47817 3.50441 3.52418 3.55477 3.82252 3.85096 3.85863 3.87450 3.93060 4.04108 4.06020 4.06837 4.08177 4.08318 4.11934 5.14349 5.15610 5.16885 5.18923 5.20956 5.24625 5.33429 5.49323 5.52436 5.53953 5.55080 5.59066 5.75380 5.76664 5.79868 5.82781 5.84009 5.87615 50.03588 50.04258 50.04884 50.05909 50.07580 50.16953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145174 0.375595 0.244489 0.382280 0.342307 0.429510 -0.717353 0.351684 -0.672071 0.282344 0.364680 0.233204 -0.685571 0.331239 -0.695760 0.289508 -0.710911 -1.00000 0.3314 -1.4458 -0.7262 1.6515 -63.9118 -54.5801 -51.7200 -4.4826 0.2809 3.4564 -7.1745 2.1572 5.0173 -4.4826 0.2809 3.4564 20.6670 -14.6117 -12.3134 2.8532 -3.0719 9.1717 -14.6897 -1.6943 -6.8543 -10.5902 -860.2104 -427.4739 -321.6919 -37.5055 29.2815 -10.7910 29.2874 -1.4557 14.6707 -170.6949 -183.0760 -140.4531 -16.2572 -15.0147 -1.3850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF4 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007835 RMSD=2.585e-09 Dipole=0.635135,-0.0485744,-0.1281952 Quadrupole=5.2500583,1.3592711,-6.6093294,1.4512535,-0.6806423,1.052132 PG=C01 [X(H11O6)] 0 1.1005569146 0.8989554287 -0.345887571 0 -0.0189264504 1.0046012178 -1.7660384584 0 1.8377331979 1.4817540572 -0.5474589828 0 -0.3990474714 1.4595236777 0.3010888865 0 0.6924976745 -0.8189461528 -0.8836612011 0 1.4887843924 0.0982250266 1.0050068061 0 -1.1574505034 -1.1026056237 1.5478252955 0 -0.2458690986 -0.9562424692 1.8642145938 0 -0.76746496 0.8426839535 -2.3912133103 0 -0.8230470801 -0.1224796797 -2.3467423758 0 -1.4237399367 -0.2106036838 1.2471857648 0 2.0191004246 -1.3031481651 1.4028492414 0 0.1897669993 -1.6505640421 -1.0266395986 0 -0.3866204294 -1.6773899949 -0.2423211146 0 -1.3778567397 1.532445893 0.4667890811 0 -1.7151920641 1.4426541806 -0.4358023559 0 1.6433860288 -0.5117463747 1.8001585291 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.1006,.899,-.3459;-.0189,1.0046,-1.766;1.8377,1.4818,-.5475;-.399,1.4595,.3011;.6925,-.8189,-.8837;1.4888,.0982,1.005;-1.1575,-1.1026,1.5478;-.2459,-.9562,1.8642;-.7675,.8427,-2.3912;-.823,-.1225,-2.3467;-1.4237,-.2106,1.2472;2.0191,-1.3031,1.4028;.1898,-1.6506,-1.0266;-.3866,-1.6774,-.2423;-1.3779,1.5324,.4668;-1.7152,1.4427,-.4358;1.6434,-.5117,1.8002; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF4 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 295.7153161499 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162532713 0.000000 1.811417 0.000000 0.961100 2.271518 0.000000 1.726739 2.150456 2.392429 0.000000 1.845779 2.147100 2.591875 2.790435 0.000000 1.617654 3.282286 2.108570 2.431572 2.245516 0.000000 3.562442 4.088796 4.476635 2.948565 3.068371 2.956215 0.000000 3.184207 4.132209 4.012654 2.881450 2.906923 2.204351 0.975964 0.000000 2.770565 0.988621 3.254981 2.786524 2.676793 4.144779 4.410472 4.649394 0.000000 2.957533 1.501379 3.590367 3.113442 2.218682 4.077683 4.029904 4.331334 0.967785 0.000000 3.184506 3.539738 4.089258 2.175872 3.064156 2.938847 0.978244 1.524494 3.844224 3.644848 0.000000 2.958220 4.418270 3.404743 3.833232 2.687463 1.550278 3.186175 2.337368 5.173437 4.850899 3.615389 0.000000 2.791597 2.764085 3.571670 3.432523 0.982227 2.978808 2.956877 3.004813 2.999107 2.259094 3.138020 3.060976 0.000000 2.976572 3.106443 3.875700 3.183658 1.520769 2.868062 2.032038 2.230999 3.333700 2.652697 2.333604 2.938390 0.973703 0.000000 2.684080 2.666614 3.372134 0.995410 3.411617 3.250277 2.856696 3.070466 3.002753 3.310974 1.910326 4.522844 3.849588 3.433429 0.000000 2.869170 2.199713 3.554894 1.508486 3.333524 3.761500 3.274783 3.633689 2.254281 2.626263 2.377111 4.986483 3.680483 3.396647 0.967744 0.000000 2.624930 4.216676 3.085956 3.210086 2.863817 1.014018 2.873582 1.941897 5.021382 4.840621 3.131090 0.961942 3.376493 3.106666 3.883877 4.483219 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2838,-.6884,-1.2819;-1.8997,-.5225,-.4804;-.4501,-1.1228,-2.1229;-.4943,1.0077,-1.0354;-.1381,-1.3329,.4415;1.3219,-.6077,-1.1028;1.3863,1.2117,1.2264;1.8997,.7375,.5452;-2.6092,-.3371,.1826;-2.178,-.6537,.9891;.6621,1.6131,.7055;2.4355,-1.3618,-.3318;-.0736,-1.3523,1.4214;.3974,-.5214,1.6108;-.7211,1.8672,-.5874;-1.5532,1.6255,-.1564;2.3011,-.5587,-.8439; 2.0386829 1.3692153 1.2843850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 333 RedAO= T EigKep= 2.68D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.304607150474 -458.319473275735 -0.014866125261 -458.319603889477 -0.000130613742 -458.319759201430 -0.000155311953 -458.319788187141 -0.000028985711 -458.319789048997 -0.000000861856 -458.319789283235 -0.000000234239 -458.319789289045 -0.000000005810 -458.319789289102 -0.000000000058 -458.319789289179 -0.000000000076 -458.319789289 10 4.567759349723e+02 -1.686316205519e+03 4.755214183792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT796S Tue Jul 18 13:32:01 2023 -18.96548 -18.95931 -18.95833 -18.95830 -18.95317 -18.91327 -0.85864 -0.84958 -0.84396 -0.84079 -0.83343 -0.76245 -0.37141 -0.36395 -0.36025 -0.35645 -0.35401 -0.28024 -0.25410 -0.25007 -0.24059 -0.23233 -0.21734 -0.16688 -0.16176 -0.15683 -0.15298 -0.15034 -0.12125 -0.11908 0.14764 0.18264 0.19515 0.21106 0.22439 0.24301 0.25037 0.25616 0.25853 0.28460 0.29258 0.29678 0.31057 0.31684 0.32088 0.33588 0.34444 0.35071 0.35289 0.36124 0.36754 0.37867 0.38813 0.38967 0.39669 0.40215 0.42108 0.42384 0.44269 0.45853 0.51095 0.52703 0.54297 0.56429 0.59185 0.62157 0.63813 0.64671 0.65356 0.66032 0.66513 0.67353 0.69309 0.71008 0.71976 0.73115 0.74030 0.75827 0.77356 0.78321 0.80330 0.83499 0.87216 0.88015 0.90844 0.92636 0.95061 0.95921 0.97221 0.98179 1.00545 1.01049 1.02063 1.04115 1.04356 1.05148 1.05413 1.06987 1.08481 1.09089 1.10455 1.11282 1.12104 1.12311 1.14272 1.15428 1.15752 1.16958 1.17064 1.18840 1.19567 1.20461 1.22196 1.23677 1.25135 1.26062 1.26691 1.28819 1.29825 1.30809 1.33384 1.34531 1.36441 1.39163 1.41273 1.44433 1.45188 1.46435 1.48211 1.49770 1.50914 1.51986 1.54814 1.57255 1.58950 1.60972 1.62349 1.63324 1.64367 1.67248 1.71082 1.71893 1.73206 1.74202 1.78299 1.79357 1.81598 1.83061 1.91756 1.93213 2.01999 2.03216 2.08293 2.11152 2.11991 2.16623 2.18317 2.22002 2.26650 2.31938 2.38724 2.49519 2.64394 2.80732 2.83276 2.84105 2.87948 2.88996 2.91850 2.96153 2.98664 3.00212 3.04688 3.12854 3.23440 3.24243 3.26713 3.29419 3.34201 3.35809 3.37212 3.41690 3.42521 3.44171 3.47423 3.49905 3.54882 3.54984 3.56245 3.58343 3.60341 3.61227 3.62777 3.63178 3.66976 3.68241 3.69825 3.70605 3.71544 3.73942 3.75237 3.75675 3.78440 3.90769 3.98291 4.04393 4.06577 4.11146 4.12760 4.15965 4.20252 4.23673 4.26971 4.27538 4.29581 4.29893 4.31961 4.32971 4.35274 4.38907 4.44804 4.46717 4.49153 4.54427 4.57369 4.61081 4.79779 4.81416 4.85519 4.89913 4.91410 4.95623 4.97270 5.03748 5.07500 5.09714 5.13520 5.15993 5.16586 5.17044 5.17381 5.18490 5.25735 5.29882 5.31148 5.32410 5.33258 5.34573 5.35778 5.37360 5.39163 5.40626 5.42320 5.42750 5.43881 5.44912 5.47707 5.48829 5.51743 5.52438 5.56457 5.58095 5.58806 5.59316 5.61117 5.61807 5.62989 5.64114 5.67147 5.71992 5.72887 5.74491 5.75779 5.76244 5.76916 5.77764 5.78863 5.80056 5.82740 5.86228 5.86968 5.90330 5.96101 5.96735 6.05949 6.11427 7.02420 7.09100 7.11725 7.13681 7.14742 7.17905 7.18456 7.19987 7.21114 7.22905 7.30921 14.48832 14.50097 14.51660 14.51956 14.52418 14.53189 14.53700 14.53949 14.54589 14.55369 14.57903 14.58845 14.58978 14.59711 14.60826 14.62884 14.68813 14.71798 14.79039 14.79970 14.81630 14.82205 14.83324 14.86054 15.15514 15.20773 15.24627 15.25274 15.25857 15.26543 50.16066 50.17268 50.18412 50.19209 50.20580 50.30068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.099147 0.440301 0.191419 0.420079 0.381308 0.512296 -0.718076 0.337346 -0.730351 0.281988 0.366375 0.200289 -0.746421 0.335898 -0.722668 0.272262 -0.722897 -1.00000 0.3388 -1.2715 -0.6057 1.4486 -62.8956 -54.0802 -51.1299 -4.2258 0.2326 3.1794 -6.8604 1.9550 4.9053 -4.2258 0.2326 3.1794 19.4602 -13.6081 -10.9586 2.6218 -2.4360 8.7372 -13.6336 -1.4159 -6.1445 -10.3177 -843.3628 -422.7932 -319.0304 -36.0169 27.3238 -10.6906 26.8061 -1.1986 13.9361 -171.3484 -181.0553 -138.4461 -15.7098 -14.0970 -0.2095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF4 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197893 RMSD=3.331e-09 Dipole=0.5577949,-0.0612277,-0.0996271 Quadrupole=4.9063178,1.3663542,-6.2726721,1.4320189,-0.6050227,1.0692695 PG=C01 [X(H11O6)] 0 1.1005569146 0.8989554287 -0.345887571 0 -0.0189264504 1.0046012178 -1.7660384584 0 1.8377331979 1.4817540572 -0.5474589828 0 -0.3990474714 1.4595236777 0.3010888865 0 0.6924976745 -0.8189461528 -0.8836612011 0 1.4887843924 0.0982250266 1.0050068061 0 -1.1574505034 -1.1026056237 1.5478252955 0 -0.2458690986 -0.9562424692 1.8642145938 0 -0.76746496 0.8426839535 -2.3912133103 0 -0.8230470801 -0.1224796797 -2.3467423758 0 -1.4237399367 -0.2106036838 1.2471857648 0 2.0191004246 -1.3031481651 1.4028492414 0 0.1897669993 -1.6505640421 -1.0266395986 0 -0.3866204294 -1.6773899949 -0.2423211146 0 -1.3778567397 1.532445893 0.4667890811 0 -1.7151920641 1.4426541806 -0.4358023559 0 1.6433860288 -0.5117463747 1.8001585291