Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF7 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:.3462,.9329,-1.3018;.7707,1.3861,.2005;.5763,1.529,-2.0143;-1.1194,.7381,-1.1126;.8263,-.4779,-1.5134;1.3773,-1.5171,.2773;-1.4016,-.5485,1.7077;-1.6812,-.3045,.8085;.9215,1.522,1.1804;.109,1.1812,1.5709;-.5467,-.9909,1.591;1.5119,-.4096,1.3157;1.0373,-1.4815,-1.5389;.1656,-1.8814,-1.5478;-2.1022,.5776,-.8531;-2.3485,1.3845,-.3978;1.4139,-1.3725,1.2432; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187241/Gau-12400.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187241/" 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/ CONF7 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 R17 1 1 1 1 2 4 5 6 6 7 7 8 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 15 10 17 17 14 16 1.6256 0.9571 1.4906 1.5052 1.0007 1.029 1.0259 1.8481 0.9774 0.9727 0.9696 1.9278 0.9637 2.0275 0.9706 0.9591 0.9586 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 2 3 3 4 8 2 7 5 5 6 4 4 8 6 6 11 1 1 1 1 1 1 7 9 11 13 13 13 15 15 15 17 17 17 3 4 5 4 5 5 11 10 17 6 14 14 8 16 16 11 12 12 116.8457 100.131 107.9369 114.3442 113.7332 102.0632 104.8674 102.8164 163.5656 91.8488 102.7747 99.6915 94.5979 103.5251 91.828 99.2742 102.9664 84.1539 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 1 13 7 1 1 1 13 7 2 4 5 6 8 2 4 5 6 8 9 15 13 17 15 9 15 13 17 15 6 7 7 2 2 6 7 7 2 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1235 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 172.6576 170.6109 168.8957 170.7896 188.4672 178.3762 178.0326 173.6832 189.3513 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 4 5 2 2 3 3 4 4 2 2 3 3 5 5 11 11 5 5 14 14 8 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 13 13 13 13 7 11 11 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 11 17 17 10 10 10 6 14 6 14 6 14 8 16 8 16 8 16 4 16 11 12 11 12 17 6 12 141.1182 17.0817 -87.6968 10.0982 109.6969 143.1598 -117.2415 -93.3259 6.2728 -42.8732 49.073 -168.1606 -76.2144 67.2555 159.2017 -31.4645 -134.9198 67.2754 -17.1728 -35.3442 -119.7924 73.095 -89.7689 12.4602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 293.2751749482 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= 3.36D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 30 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00128 0.00179 0.00563 0.00806 0.01015 0.01470 0.01560 0.01907 0.02115 0.02860 0.03130 0.03451 0.03714 0.04438 0.04744 0.05442 0.05476 0.06236 0.06613 0.07104 0.07587 0.07834 0.08840 0.09565 0.10259 0.10994 0.11208 0.13347 0.14169 0.16680 0.18374 0.23753 0.40827 0.42045 0.46948 0.49705 0.52085 0.52833 0.54317 0.55681 0.55775 0.55954 0.57212 0.70095 -4.00251723e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.19799 1.81458 2.90923 2.96557 1.88729 1.94162 1.92924 3.54511 1.84994 1.84707 1.84231 3.58754 1.83109 3.74605 1.84543 1.81735 1.81578 2.08159 1.72990 1.82963 2.05177 2.00629 1.70838 1.82974 1.80206 2.78856 1.63649 1.80510 1.89351 1.70412 1.82558 1.83929 1.78055 1.79882 1.48759 2.98339 2.99666 2.98247 2.91472 2.97511 3.28178 3.17834 3.11284 3.04316 3.24813 2.40370 0.14933 -1.58624 0.18681 2.08681 2.52935 -1.85384 -1.56896 0.33104 -0.59114 1.27564 -2.86212 -0.99534 1.25523 3.12201 -0.76905 -2.62513 1.15586 -0.34106 -0.65714 -2.15406 1.34322 -1.56390 0.22274 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00026 -0.00000 0.00002 0.00035 0.00002 -0.00000 -0.00005 -0.00022 0.00000 -0.00001 -0.00000 0.00014 -0.00001 -0.00011 -0.00001 0.00001 0.00001 0.00017 0.00026 -0.00002 0.00006 0.00005 -0.00063 0.00002 0.00000 0.00009 -0.00010 -0.00010 -0.00008 -0.00002 -0.00006 -0.00002 -0.00004 0.00003 0.00003 0.00003 0.00001 -0.00007 0.00012 0.00021 0.00002 0.00007 -0.00018 -0.00004 0.00001 -0.00010 -0.00050 0.00010 -0.00029 -0.00039 0.00002 -0.00008 -0.00038 -0.00048 0.00036 0.00033 -0.00014 -0.00017 0.00028 0.00025 -0.00022 -0.00017 0.00046 0.00042 0.00059 0.00055 -0.00160 0.00154 0.00157 0.00000 0.00001 0.00002 -0.00020 0.00003 0.00003 0.00009 -0.00001 0.00002 0.00001 0.00002 0.00012 0.00002 -0.00006 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00006 0.00004 0.00001 0.00007 0.00001 -0.00000 0.00011 -0.00014 0.00004 0.00014 0.00002 0.00002 -0.00012 -0.00010 -0.00002 -0.00010 0.00005 -0.00006 0.00014 0.00008 0.00009 -0.00001 0.00010 -0.00009 0.00015 -0.00008 0.00003 0.00002 -0.00004 0.00002 0.00016 -0.00005 0.00008 0.00004 0.00017 0.00002 -0.00010 0.00003 -0.00009 -0.00004 -0.00016 0.00008 0.00007 -0.00001 0.00009 -0.00003 0.00007 -0.00016 0.00003 -0.00001 -0.00026 0.00001 0.00004 0.00015 0.00005 0.00003 0.00004 -0.00023 0.00003 -0.00000 0.00002 0.00026 0.00000 -0.00017 0.00001 0.00002 0.00002 0.00015 0.00023 -0.00009 0.00010 0.00006 -0.00056 0.00003 0.00000 0.00019 -0.00024 -0.00006 0.00006 0.00000 -0.00004 -0.00014 -0.00014 0.00000 -0.00006 0.00007 -0.00005 0.00007 0.00020 0.00030 0.00001 0.00018 -0.00027 0.00011 -0.00007 -0.00007 -0.00048 0.00006 -0.00026 -0.00023 -0.00003 -0.00000 -0.00034 -0.00032 0.00038 0.00023 -0.00011 -0.00026 0.00024 0.00008 -0.00014 -0.00010 0.00045 0.00050 0.00056 0.00062 -0.00177 0.00157 0.00156 3.19773 1.81459 2.90928 2.96572 1.88734 1.94165 1.92928 3.54488 1.84997 1.84707 1.84233 3.58780 1.83110 3.74588 1.84544 1.81737 1.81580 2.08173 1.73013 1.82955 2.05187 2.00635 1.70782 1.82976 1.80206 2.78875 1.63625 1.80504 1.89357 1.70413 1.82554 1.83914 1.78042 1.79883 1.48753 2.98346 2.99662 2.98254 2.91492 2.97541 3.28179 3.17851 3.11257 3.04327 3.24807 2.40363 0.14885 -1.58619 0.18655 2.08658 2.52932 -1.85384 -1.56930 0.33073 -0.59075 1.27587 -2.86223 -0.99560 1.25546 3.12209 -0.76919 -2.62523 1.15631 -0.34056 -0.65658 -2.15345 1.34145 -1.56233 0.22430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.001598 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.001408e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 4 5 6 6 7 7 8 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 15 10 17 17 14 16 1.6923 0.9602 1.5395 1.5693 0.9987 1.0275 1.0209 1.876 0.9789 0.9774 0.9749 1.8984 0.969 1.9823 0.9766 0.9617 0.9609 -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 2 3 3 4 8 2 7 5 5 6 4 4 8 6 6 11 1 1 1 1 1 1 7 9 11 13 13 13 15 15 15 17 17 17 3 4 5 4 5 5 11 10 17 6 14 14 8 16 16 11 12 12 119.2661 99.1162 104.8302 117.5577 114.952 97.8828 104.8362 103.2503 159.7727 93.7642 103.4245 108.4901 97.6389 104.5982 105.3835 102.0181 103.0649 85.2326 -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 1 13 7 1 1 1 13 2 4 5 6 8 2 4 5 6 9 15 13 17 15 9 15 13 17 6 7 7 2 2 6 7 7 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.9356 -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 = 0.0 171.6962 170.8832 167.0014 170.4611 188.0319 182.1052 178.3525 174.3604 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 2 2 3 3 4 4 2 2 3 3 5 5 11 11 5 5 14 14 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 13 13 13 13 7 11 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 11 17 10 10 10 6 14 6 14 6 14 8 16 8 16 8 16 4 16 11 12 11 12 17 6 137.722 8.5559 -90.8851 10.7035 119.5654 144.921 -106.2171 -89.8946 18.9673 -33.8697 73.089 -163.9875 -57.0288 71.9191 178.8778 -44.0631 -150.4089 66.226 -19.5416 -37.6512 -123.4187 76.9608 -89.6047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0154813822 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:.3462,.9329,-1.3018;.7707,1.3862,.2005;.5762,1.529,-2.0143;-1.1194,.7381,-1.1126;.8263,-.4779,-1.5134;1.3773,-1.5171,.2773;-1.4016,-.5485,1.7077;-1.6812,-.3045,.8085;.9215,1.522,1.1804;.109,1.1812,1.5709;-.5467,-.9909,1.591;1.5119,-.4096,1.3157;1.0373,-1.4815,-1.5389;.1656,-1.8814,-1.5479;-2.1022,.5776,-.8531;-2.3485,1.3845,-.3978;1.4139,-1.3725,1.2432; 0.000000 1.625551 0.000000 0.957067 2.227897 0.000000 1.490608 2.390975 2.077027 0.000000 1.505174 2.532786 2.083533 2.329217 0.000000 3.091819 2.966966 3.895176 3.640269 2.142500 0.000000 3.782411 3.276248 4.699110 3.112717 3.917178 3.272095 0.000000 3.177272 3.039730 4.052946 2.256826 3.421854 3.332714 0.972733 0.000000 2.615162 1.000692 3.213292 3.168198 3.356331 3.203073 3.156274 3.201312 0.000000 2.893184 1.535588 3.632266 2.984418 3.574951 3.250090 2.300605 2.448174 0.963735 0.000000 3.586980 3.052769 4.539737 3.259850 3.433035 2.388425 0.969606 1.539593 2.939183 2.268995 0.000000 3.164212 2.240030 3.965169 3.760013 2.911759 1.524125 2.943102 3.234860 2.024358 2.136353 2.156798 0.000000 2.522573 3.364535 3.082562 3.124135 1.025930 1.848090 4.166460 3.779704 4.053282 4.197987 3.542061 3.085904 0.000000 2.830774 3.754925 3.466565 2.949972 1.551642 2.220840 3.851124 3.383713 4.426909 4.371436 3.339565 3.489771 0.959118 0.000000 2.514387 3.164995 3.070417 1.028994 3.182157 4.215741 2.883865 1.927797 3.764216 3.336117 3.294412 4.328957 3.816662 3.416422 0.000000 2.877920 3.176050 3.344823 1.561788 3.846059 4.770376 3.011028 2.180198 3.633484 3.155415 3.583847 4.588843 4.580366 4.278868 0.958624 0.000000 3.596080 3.018449 4.442073 4.052425 2.957119 0.977366 2.970156 3.302895 2.936750 2.886429 2.027469 0.970575 2.809598 3.099570 4.534334 4.944623 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:-.6201,1.2813,.9157;-.1048,-.0948,1.6109;-.9435,1.9663,1.5006;-1.6462,.7352,-.0176;.4502,1.7503,-.0331;1.931,.2787,-.5148;-.4241,-1.9182,-1.0922;-1.024,-1.1525,-1.0865;.2137,-1.0095,1.8624;-.1544,-1.5633,1.1648;.4649,-1.5384,-1.0179;1.7417,-.7928,.5523;1.1408,1.9297,-.7702;.6465,1.7498,-1.5722;-2.2821,.2448,-.6609;-2.7798,-.3369,-.084;2.1491,-.6533,-.3175; 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0.000000 1.692303 0.000000 0.960233 2.318352 0.000000 1.539501 2.461606 2.158689 0.000000 1.569311 2.585756 2.157820 2.344246 0.000000 3.197938 3.000804 4.013892 3.645294 2.193874 0.000000 3.847811 3.228390 4.767145 3.128202 3.977456 3.262180 0.000000 3.255874 3.035617 4.139977 2.275597 3.482948 3.320132 0.977426 0.000000 2.677054 0.998711 3.308231 3.227975 3.373750 3.166580 3.046130 3.151806 0.000000 2.962651 1.542707 3.718089 3.027095 3.622234 3.258071 2.193564 2.394531 0.968973 0.000000 3.704728 3.068323 4.660183 3.300581 3.516603 2.386651 0.974906 1.547190 2.882150 2.240271 0.000000 3.242945 2.239175 4.055239 3.774464 2.946385 1.531086 2.889706 3.202851 1.960139 2.135666 2.135769 0.000000 2.582154 3.393469 3.154838 3.120476 1.020912 1.875993 4.226119 3.830506 4.033365 4.218758 3.609355 3.095786 0.000000 2.914759 3.875098 3.519561 2.978285 1.556603 2.364012 4.096901 3.588647 4.523050 4.523396 3.588430 3.636434 0.961701 0.000000 2.560127 3.229200 3.163148 1.027460 3.145051 4.127302 2.863346 1.898444 3.818276 3.368935 3.261937 4.283803 3.739309 3.373032 0.000000 2.986354 3.464734 3.438621 1.573722 3.900952 4.897306 3.222797 2.344180 3.984714 3.496286 3.804057 4.819818 4.599911 4.303120 0.960871 0.000000 3.686096 3.026511 4.544145 4.044843 3.001210 0.978948 2.916651 3.254084 2.873565 2.870521 1.982326 0.976559 2.835318 3.261645 4.438694 5.106608 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:-1.1069,.9638,1.0092;.0117,-.1368,1.6427;-1.6558,1.4735,1.61;-1.8186,.038,.0059;-.2905,1.8155,-.0256;1.6494,.9756,-.6124;.3477,-1.9934,-.977;-.5059,-1.5184,-1.0103;.7107,-.8291,1.8144;.5124,-1.5128,1.1569;1.0248,-1.2928,-1.0129;1.9245,-.0601,.4812;.262,2.2272,-.779;-.2453,2.017,-1.5685;-2.1533,-.6264,-.7027;-2.6939,-1.2514,-.2125;2.2007,.1895,-.4217; 1.6271528 1.5771191 1.2696992 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= 4.20D-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 -8.74778274e-01 5.00646306e-01 1.79375101e-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 0.002610863 0.002312658 -0.001261643 0.000237849 0.001016623 -0.000979295 0.000988213 0.002219352 -0.002711029 -0.001025015 0.000834511 -0.000827316 0.000163020 -0.000648278 -0.000978108 0.001614855 -0.001053725 -0.002913592 -0.000659103 0.001784346 0.003153743 -0.001932134 -0.000016765 -0.003758274 0.002909437 -0.000833947 0.002164450 -0.003347491 0.000123102 0.002531628 0.003369974 -0.003069697 0.000308152 0.002016689 0.003676506 0.000528873 0.002418327 -0.002301405 0.001707875 -0.002596701 -0.002209601 -0.001949827 -0.001967162 -0.003341261 0.001912964 -0.002143814 0.002995689 0.000232745 -0.002657809 -0.001488109 0.002838655 0.003758274 0.002104514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300232648171 -458.300233264941 -0.000000616770 -458.300233265650 -0.000000000709 -458.300233272340 -0.000000006690 -458.300233272754 -0.000000000414 -458.300233272765 -0.000000000011 -458.300233272773 -0.000000000008 -458.300233273 7 4.568494807874e+02 -1.678641396085e+03 4.716593409313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9127.900S Tue Jul 18 13:31:20 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 -1.121243 0.446686 0.243618 0.479935 0.448887 0.414986 -0.742040 0.379302 -0.720243 0.267219 0.355932 0.311759 -0.720344 0.224004 -0.731961 0.214656 -0.751153 -1.00000 -18.96523 -18.96123 -18.95603 -18.95547 -18.94913 -18.91367 -0.85772 -0.85013 -0.84502 -0.83590 -0.83306 -0.76621 -0.37700 -0.37066 -0.36682 -0.35876 -0.35458 -0.27706 -0.25428 -0.24465 -0.23679 -0.22837 -0.21153 -0.16632 -0.16303 -0.15833 -0.15010 -0.14579 -0.12137 -0.11906 0.14445 0.18021 0.19511 0.19951 0.23672 0.24056 0.25162 0.25502 0.26573 0.28221 0.29062 0.29691 0.30140 0.31314 0.32080 0.33042 0.33845 0.35774 0.35955 0.37095 0.37413 0.39382 0.39772 0.39857 0.40207 0.41356 0.42273 0.45698 0.46459 0.49079 0.50192 0.54564 0.55808 0.58348 0.59445 0.63926 0.66218 0.67298 0.68323 0.69348 0.73608 0.75439 0.75805 0.76549 0.78118 0.80910 1.06532 1.08009 1.10806 1.12033 1.13884 1.14321 1.15647 1.17195 1.17821 1.18114 1.18714 1.20782 1.22100 1.22994 1.24364 1.26565 1.27971 1.29739 1.39820 1.39994 1.40933 1.43406 1.45190 1.47108 1.49167 1.51572 1.52953 1.55881 1.57112 1.59340 1.61382 1.63737 1.64998 1.65829 1.67274 1.70094 1.72472 1.75138 1.77386 1.79669 1.82768 1.84464 1.89650 1.92406 1.94267 1.95284 2.13801 2.16588 2.21046 2.22948 2.26194 2.31320 2.37614 2.40881 2.46694 2.48728 2.58585 2.67970 2.70905 2.74723 2.76810 2.78548 2.82358 2.85016 2.87741 2.91084 2.92815 2.98948 3.17338 3.17420 3.24556 3.26066 3.26983 3.27522 3.28454 3.29060 3.30907 3.32264 3.32804 3.36605 3.39544 3.45339 3.45615 3.48821 3.49554 3.51085 3.54663 3.81268 3.86399 3.88220 3.93339 3.94585 4.04733 4.06057 4.07036 4.07522 4.08755 4.11240 5.15037 5.16466 5.17810 5.19236 5.22410 5.23841 5.25192 5.46691 5.51606 5.53357 5.55669 5.61533 5.73427 5.81679 5.82031 5.84564 5.86907 5.88913 50.03719 50.04884 50.05889 50.06489 50.08817 50.15837 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 -1.105497 0.429830 0.242776 0.447554 0.426247 0.408429 -0.757619 0.405713 -0.724858 0.287457 0.361098 0.326828 -0.707583 0.225657 -0.733136 0.217253 -0.750149 -1.00000 -1.26421706e+00 1.88446490e-01 4.60607235e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2133 0.4790 0.1171 3.2509 -55.4994 -58.7919 -52.7776 1.1443 -2.9403 -1.4049 0.1902 -3.1023 2.9120 1.1443 -2.9403 -1.4049 -25.3610 -6.3238 -18.1151 -15.4675 -7.2320 15.9428 -6.6264 19.6396 14.0487 3.4148 -614.2696 -644.7964 -365.6038 10.9986 -15.7811 1.3252 -8.8578 -23.6125 5.1365 -156.7706 -160.4146 -151.7795 3.3833 4.3339 -1.4353 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3002333 2.388E-9 1.484E-5 -1.5202199,3.7459602,-2.2257403,-0.1531209,0.5858146,-0.769297 C01 [X(H11O6)] -0.7024835 0.5243589 -0.9313663 0.000002949 -0.000007651 -0.000006559 -0.000000038 -0.000005613 -0.000018098 0.000005248 0.000008306 -0.000007760 0.000016868 0.000000432 -0.000005657 -0.000006892 0.000048631 0.000021412 -0.000011746 0.000013013 -0.000014862 -0.000018781 -0.000008707 0.000009184 -0.000001801 0.000007754 -0.000003738 0.000018548 0.000004386 0.000017558 -0.000016974 -0.000004256 0.000004012 0.000022878 0.000011119 -0.000001350 -0.000008424 0.000020384 -0.000003178 0.000006600 -0.000041306 -0.000008903 -0.000005521 -0.000009706 -0.000007245 -0.000012318 -0.000013855 -0.000003954 -0.000008709 0.000004962 0.000005386 0.000018113 -0.000027892 0.000023753 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:.359,1.0116,-1.3338;.8154,1.3981,.2493;.5892,1.6106,-2.0482;-1.1353,.7291,-1.0949;.8288,-.4719,-1.5365;1.3374,-1.5565,.3015;-1.3379,-.4417,1.7989;-1.6543,-.2446,.8953;.9822,1.4492,1.2326;.1366,1.1721,1.6161;-.5268,-.967,1.6704;1.5134,-.4351,1.3291;1.0288,-1.473,-1.547;.1724,-1.8698,-1.7315;-2.0864,.4609,-.8134;-2.5317,1.2944,-.6398;1.3656,-1.3985,1.2672; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF7 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:.359,1.0116,-1.3338;.8154,1.3981,.2493;.5892,1.6106,-2.0482;-1.1353,.7291,-1.0949;.8288,-.4719,-1.5365;1.3374,-1.5565,.3015;-1.3379,-.4417,1.7989;-1.6543,-.2446,.8953;.9822,1.4492,1.2326;.1366,1.1721,1.6161;-.5268,-.967,1.6704;1.5134,-.4351,1.3291;1.0288,-1.473,-1.547;.1724,-1.8698,-1.7315;-2.0864,.4609,-.8134;-2.5317,1.2944,-.6398;1.3656,-1.3985,1.2672; Optimization acidity/ CONF7 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/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 4 5 6 6 7 7 8 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 15 10 17 17 14 16 1.6923 0.9602 1.5395 1.5693 0.9987 1.0275 1.0209 1.876 0.9789 0.9774 0.9749 1.8984 0.969 1.9823 0.9766 0.9617 0.9609 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 2 3 3 4 8 2 7 5 5 6 4 4 8 6 6 11 1 1 1 1 1 1 7 9 11 13 13 13 15 15 15 17 17 17 3 4 5 4 5 5 11 10 17 6 14 14 8 16 16 11 12 12 119.2661 99.1162 104.8302 117.5577 114.952 97.8828 104.8362 103.2503 159.7727 93.7642 103.4245 108.4901 97.6389 104.5982 105.3835 102.0181 103.0649 85.2326 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 1 13 7 1 1 1 13 7 2 4 5 6 8 2 4 5 6 8 9 15 13 17 15 9 15 13 17 15 6 7 7 2 2 6 7 7 2 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.9356 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 171.6962 170.8832 167.0014 170.4611 188.0319 182.1052 178.3525 174.3604 186.1044 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 4 5 2 2 3 3 4 4 2 2 3 3 5 5 11 11 5 5 14 14 8 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 13 13 13 13 7 11 11 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 11 17 17 10 10 10 6 14 6 14 6 14 8 16 8 16 8 16 4 16 11 12 11 12 17 6 12 137.722 8.5559 -90.8851 10.7035 119.5654 144.921 -106.2171 -89.8946 18.9673 -33.8697 73.089 -163.9875 -57.0288 71.9191 178.8778 -44.0631 -150.4089 66.226 -19.5416 -37.6512 -123.4187 76.9608 -89.6047 12.7621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00063 0.00101 0.00130 0.00322 0.00423 0.00467 0.00532 0.00640 0.00668 0.00914 0.01036 0.01200 0.01517 0.01631 0.01677 0.01876 0.02122 0.02281 0.02431 0.02938 0.02988 0.03052 0.03321 0.03584 0.03899 0.04259 0.05837 0.06800 0.07673 0.08701 0.12729 0.15564 0.22349 0.30731 0.34800 0.36596 0.42612 0.46331 0.46951 0.48511 0.49980 0.51025 0.53832 0.53975 0.54062 Angle between quadratic step and forces= 75.00 degrees. 1 2 3 0.00131403 0.00000166 0.00000000 0.00000118 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.19799 1.81458 2.90923 2.96557 1.88729 1.94162 1.92924 3.54511 1.84994 1.84707 1.84231 3.58754 1.83109 3.74605 1.84543 1.81735 1.81578 2.08159 1.72990 1.82963 2.05177 2.00629 1.70838 1.82974 1.80206 2.78856 1.63649 1.80510 1.89351 1.70412 1.82558 1.83929 1.78055 1.79882 1.48759 2.98339 2.99666 2.98247 2.91472 2.97511 3.28178 3.17834 3.11284 3.04316 3.24813 2.40370 0.14933 -1.58624 0.18681 2.08681 2.52935 -1.85384 -1.56896 0.33104 -0.59114 1.27564 -2.86212 -0.99534 1.25523 3.12201 -0.76905 -2.62513 1.15586 -0.34106 -0.65714 -2.15406 1.34322 -1.56390 0.22274 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -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 -0.00028 0.00001 0.00010 -0.00018 0.00008 0.00001 0.00012 0.00004 0.00004 -0.00000 0.00004 0.00044 0.00001 -0.00019 0.00006 0.00002 0.00001 0.00022 0.00049 -0.00006 0.00056 0.00024 -0.00179 -0.00003 -0.00001 0.00098 -0.00021 0.00005 0.00062 0.00015 0.00013 -0.00019 -0.00126 -0.00003 -0.00033 -0.00001 -0.00022 0.00009 0.00037 0.00036 0.00004 0.00060 -0.00023 0.00034 -0.00013 0.00021 -0.00112 0.00065 -0.00129 -0.00067 -0.00080 -0.00018 -0.00133 -0.00071 0.00093 0.00080 -0.00028 -0.00041 0.00063 0.00051 -0.00020 -0.00037 0.00119 0.00162 0.00112 0.00154 -0.00257 0.00213 0.00209 -0.00028 0.00001 0.00010 -0.00018 0.00008 0.00001 0.00012 0.00004 0.00004 -0.00000 0.00004 0.00044 0.00001 -0.00019 0.00006 0.00002 0.00001 0.00022 0.00049 -0.00006 0.00056 0.00024 -0.00179 -0.00003 -0.00001 0.00098 -0.00021 0.00005 0.00062 0.00015 0.00013 -0.00019 -0.00126 -0.00003 -0.00033 -0.00001 -0.00022 0.00009 0.00037 0.00036 0.00004 0.00060 -0.00023 0.00034 -0.00013 0.00021 -0.00112 0.00065 -0.00129 -0.00067 -0.00080 -0.00018 -0.00133 -0.00071 0.00093 0.00080 -0.00028 -0.00041 0.00063 0.00051 -0.00020 -0.00037 0.00119 0.00162 0.00112 0.00154 -0.00257 0.00213 0.00209 3.19771 1.81459 2.90934 2.96539 1.88737 1.94163 1.92937 3.54516 1.84999 1.84706 1.84235 3.58798 1.83111 3.74587 1.84549 1.81737 1.81580 2.08180 1.73039 1.82957 2.05233 2.00653 1.70658 1.82970 1.80205 2.78954 1.63628 1.80515 1.89413 1.70427 1.82571 1.83910 1.77929 1.79880 1.48726 2.98338 2.99645 2.98256 2.91509 2.97547 3.28182 3.17894 3.11261 3.04351 3.24800 2.40391 0.14821 -1.58559 0.18552 2.08614 2.52855 -1.85402 -1.57029 0.33033 -0.59020 1.27645 -2.86240 -0.99575 1.25586 3.12251 -0.76924 -2.62550 1.15705 -0.33945 -0.65602 -2.15252 1.34065 -1.56177 0.22483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.005229 0.001315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.835148e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 291.8474884029 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) -0.0151473090 0.000000 1.692303 0.000000 0.960233 2.318352 0.000000 1.539501 2.461606 2.158689 0.000000 1.569311 2.585756 2.157820 2.344246 0.000000 3.197938 3.000804 4.013892 3.645294 2.193874 0.000000 3.847811 3.228390 4.767145 3.128202 3.977456 3.262180 0.000000 3.255874 3.035617 4.139977 2.275597 3.482948 3.320132 0.977426 0.000000 2.677054 0.998711 3.308231 3.227975 3.373750 3.166580 3.046130 3.151806 0.000000 2.962651 1.542707 3.718089 3.027095 3.622234 3.258071 2.193564 2.394531 0.968973 0.000000 3.704728 3.068323 4.660183 3.300581 3.516603 2.386651 0.974906 1.547190 2.882150 2.240271 0.000000 3.242945 2.239175 4.055239 3.774464 2.946385 1.531086 2.889706 3.202851 1.960139 2.135666 2.135769 0.000000 2.582154 3.393469 3.154838 3.120476 1.020912 1.875993 4.226119 3.830506 4.033365 4.218758 3.609355 3.095786 0.000000 2.914759 3.875098 3.519561 2.978285 1.556603 2.364012 4.096901 3.588647 4.523050 4.523396 3.588430 3.636434 0.961701 0.000000 2.560127 3.229200 3.163148 1.027460 3.145051 4.127302 2.863346 1.898444 3.818276 3.368935 3.261937 4.283803 3.739309 3.373032 0.000000 2.986354 3.464734 3.438621 1.573722 3.900952 4.897306 3.222797 2.344180 3.984714 3.496286 3.804057 4.819818 4.599911 4.303120 0.960871 0.000000 3.686096 3.026511 4.544145 4.044843 3.001210 0.978948 2.916651 3.254084 2.873565 2.870521 1.982326 0.976559 2.835318 3.261645 4.438694 5.106608 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:-1.1069,.9638,1.0092;.0117,-.1368,1.6427;-1.6558,1.4735,1.61;-1.8186,.038,.0059;-.2905,1.8155,-.0256;1.6494,.9756,-.6124;.3477,-1.9934,-.977;-.5059,-1.5184,-1.0103;.7107,-.8291,1.8144;.5124,-1.5128,1.1569;1.0248,-1.2928,-1.0129;1.9245,-.0601,.4812;.262,2.2272,-.779;-.2453,2.017,-1.5685;-2.1533,-.6264,-.7027;-2.6939,-1.2514,-.2125;2.2007,.1895,-.4217; 1.6271528 1.5771191 1.2696992 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= 4.20D-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 -458.300233272766 -458.300233273 1 4.568494784821e+02 -1.678641396155e+03 4.716593433060e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5151 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343722. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.22D+01 1.25D+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= 2.05D+00 2.30D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.72D-02 1.86D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.61D-05 1.21D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.45D-07 4.36D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.49D-10 1.37D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.11D-13 4.10D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.05D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.122 0.370 58.827 -0.550 -0.193 56.903 68.746 0.665 68.293 -0.697 0.075 68.427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2132S Tue Jul 18 13:36:17 2023 -18.96523 -18.96123 -18.95603 -18.95547 -18.94913 -18.91367 -0.85772 -0.85013 -0.84502 -0.83590 -0.83306 -0.76621 -0.37700 -0.37065 -0.36682 -0.35876 -0.35458 -0.27706 -0.25428 -0.24465 -0.23679 -0.22837 -0.21153 -0.16632 -0.16303 -0.15833 -0.15010 -0.14579 -0.12137 -0.11906 0.14445 0.18021 0.19511 0.19951 0.23672 0.24056 0.25162 0.25502 0.26573 0.28221 0.29062 0.29691 0.30140 0.31314 0.32080 0.33042 0.33845 0.35774 0.35955 0.37095 0.37413 0.39382 0.39772 0.39857 0.40207 0.41356 0.42273 0.45698 0.46459 0.49079 0.50192 0.54564 0.55808 0.58348 0.59445 0.63926 0.66218 0.67298 0.68323 0.69348 0.73608 0.75439 0.75805 0.76549 0.78118 0.80910 1.06532 1.08009 1.10806 1.12033 1.13884 1.14321 1.15647 1.17195 1.17821 1.18114 1.18714 1.20782 1.22100 1.22994 1.24364 1.26565 1.27971 1.29739 1.39820 1.39994 1.40933 1.43406 1.45190 1.47108 1.49167 1.51572 1.52953 1.55881 1.57112 1.59340 1.61382 1.63737 1.64998 1.65829 1.67274 1.70094 1.72472 1.75138 1.77386 1.79669 1.82768 1.84464 1.89650 1.92406 1.94267 1.95284 2.13801 2.16588 2.21046 2.22948 2.26194 2.31320 2.37614 2.40881 2.46694 2.48728 2.58585 2.67970 2.70905 2.74723 2.76810 2.78548 2.82358 2.85016 2.87741 2.91084 2.92815 2.98948 3.17338 3.17420 3.24556 3.26066 3.26983 3.27522 3.28454 3.29060 3.30907 3.32264 3.32804 3.36605 3.39544 3.45339 3.45615 3.48821 3.49554 3.51085 3.54663 3.81268 3.86399 3.88220 3.93339 3.94585 4.04733 4.06057 4.07036 4.07522 4.08755 4.11240 5.15037 5.16466 5.17810 5.19236 5.22410 5.23841 5.25192 5.46691 5.51606 5.53357 5.55669 5.61533 5.73427 5.81679 5.82031 5.84564 5.86907 5.88913 50.03719 50.04884 50.05889 50.06489 50.08817 50.15837 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 -1.105497 0.429830 0.242776 0.447554 0.426247 0.408429 -0.757619 0.405713 -0.724858 0.287457 0.361098 0.326828 -0.707582 0.225657 -0.733135 0.217253 -0.750149 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.862721 0.009192 -0.007571 -0.055679 -0.068328 -0.014892 -1.00000 -1.26421668e+00 1.88446729e-01 4.60606080e-02 6.01223141e+01 3.70036543e-01 5.88265252e+01 -5.50249783e-01 -1.93341027e-01 5.69026943e+01 -6.4081 -0.0012 -0.0011 -0.0010 3.8436 6.8052 35.9774 56.2848 76.2384 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 35.9732 56.2838 76.2379 93.0021 116.2419 151.9092 185.2803 197.4270 221.8640 265.5909 277.4444 309.0850 336.0388 344.4059 410.6692 444.1070 525.4417 537.7712 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3002333 1.768E-9 1.484E-5 0.1373711 0.1505419 -458.1496914 -458.1487472 -458.2017285 -1.5202197,3.7459604,-2.2257407,-0.1531211,0.5858156,-0.7692975 C01 [X(H11O6)] -0.7024832 0.5243585 -0.9313663 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-0.000016968 -0.000004249 0.000004008 0.000022908 0.000011104 -0.000001353 -0.000008419 0.000020335 -0.000003182 0.000006592 -0.000041294 -0.000008902 -0.000005517 -0.000009703 -0.000007247 -0.000012302 -0.000013844 -0.000003951 -0.000008705 0.000004954 0.000005382 0.000018096 -0.000027854 0.000023711 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:.359,1.0116,-1.3338;.8154,1.3981,.2493;.5892,1.6106,-2.0482;-1.1353,.7291,-1.0949;.8288,-.4719,-1.5365;1.3374,-1.5565,.3015;-1.3379,-.4417,1.7989;-1.6543,-.2446,.8953;.9822,1.4492,1.2326;.1366,1.1721,1.6161;-.5268,-.967,1.6704;1.5134,-.4351,1.3291;1.0288,-1.473,-1.547;.1724,-1.8698,-1.7315;-2.0864,.4609,-.8134;-2.5317,1.2944,-.6398;1.3656,-1.3985,1.2672; 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:.359,1.0116,-1.3338;.8154,1.3981,.2493;.5892,1.6106,-2.0482;-1.1353,.7291,-1.0949;.8288,-.4719,-1.5365;1.3374,-1.5565,.3015;-1.3379,-.4417,1.7989;-1.6543,-.2446,.8953;.9822,1.4492,1.2326;.1366,1.1721,1.6161;-.5268,-.967,1.6704;1.5134,-.4351,1.3291;1.0288,-1.473,-1.547;.1724,-1.8698,-1.7315;-2.0864,.4609,-.8134;-2.5317,1.2944,-.6398;1.3656,-1.3985,1.2672; 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/ CONF7 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 30 291.8474884029 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) -0.0151473090 0.000000 1.692303 0.000000 0.960233 2.318352 0.000000 1.539501 2.461606 2.158689 0.000000 1.569311 2.585756 2.157820 2.344246 0.000000 3.197938 3.000804 4.013892 3.645294 2.193874 0.000000 3.847811 3.228390 4.767145 3.128202 3.977456 3.262180 0.000000 3.255874 3.035617 4.139977 2.275597 3.482948 3.320132 0.977426 0.000000 2.677054 0.998711 3.308231 3.227975 3.373750 3.166580 3.046130 3.151806 0.000000 2.962651 1.542707 3.718089 3.027095 3.622234 3.258071 2.193564 2.394531 0.968973 0.000000 3.704728 3.068323 4.660183 3.300581 3.516603 2.386651 0.974906 1.547190 2.882150 2.240271 0.000000 3.242945 2.239175 4.055239 3.774464 2.946385 1.531086 2.889706 3.202851 1.960139 2.135666 2.135769 0.000000 2.582154 3.393469 3.154838 3.120476 1.020912 1.875993 4.226119 3.830506 4.033365 4.218758 3.609355 3.095786 0.000000 2.914759 3.875098 3.519561 2.978285 1.556603 2.364012 4.096901 3.588647 4.523050 4.523396 3.588430 3.636434 0.961701 0.000000 2.560127 3.229200 3.163148 1.027460 3.145051 4.127302 2.863346 1.898444 3.818276 3.368935 3.261937 4.283803 3.739309 3.373032 0.000000 2.986354 3.464734 3.438621 1.573722 3.900952 4.897306 3.222797 2.344180 3.984714 3.496286 3.804057 4.819818 4.599911 4.303120 0.960871 0.000000 3.686096 3.026511 4.544145 4.044843 3.001210 0.978948 2.916651 3.254084 2.873565 2.870521 1.982326 0.976559 2.835318 3.261645 4.438694 5.106608 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:-1.1069,.9638,1.0092;.0117,-.1368,1.6427;-1.6558,1.4735,1.61;-1.8186,.038,.0059;-.2905,1.8155,-.0256;1.6494,.9756,-.6124;.3477,-1.9934,-.977;-.5059,-1.5184,-1.0103;.7107,-.8291,1.8144;.5124,-1.5128,1.1569;1.0248,-1.2928,-1.0129;1.9245,-.0601,.4812;.262,2.2272,-.779;-.2453,2.017,-1.5685;-2.1533,-.6264,-.7027;-2.6939,-1.2514,-.2125;2.2007,.1895,-.4217; 1.6271528 1.5771191 1.2696992 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= 4.20D-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 -458.300233272770 -458.300233273 1 4.568494819068e+02 -1.678641397408e+03 4.716593411344e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT52.400S Tue Jul 18 13:36:25 2023 -18.96523 -18.96123 -18.95603 -18.95547 -18.94913 -18.91367 -0.85772 -0.85013 -0.84502 -0.83590 -0.83306 -0.76621 -0.37700 -0.37066 -0.36682 -0.35876 -0.35458 -0.27706 -0.25428 -0.24465 -0.23679 -0.22837 -0.21153 -0.16632 -0.16303 -0.15833 -0.15010 -0.14579 -0.12137 -0.11906 0.14445 0.18021 0.19511 0.19951 0.23672 0.24056 0.25162 0.25502 0.26573 0.28221 0.29062 0.29691 0.30140 0.31314 0.32080 0.33042 0.33845 0.35774 0.35955 0.37095 0.37413 0.39382 0.39772 0.39857 0.40207 0.41356 0.42273 0.45698 0.46459 0.49079 0.50192 0.54564 0.55808 0.58348 0.59445 0.63926 0.66218 0.67298 0.68323 0.69348 0.73608 0.75439 0.75805 0.76549 0.78118 0.80910 1.06532 1.08009 1.10806 1.12033 1.13884 1.14321 1.15647 1.17195 1.17821 1.18114 1.18714 1.20782 1.22100 1.22994 1.24364 1.26565 1.27971 1.29739 1.39820 1.39994 1.40933 1.43406 1.45190 1.47108 1.49167 1.51572 1.52953 1.55881 1.57112 1.59340 1.61382 1.63737 1.64998 1.65829 1.67274 1.70094 1.72472 1.75138 1.77386 1.79669 1.82768 1.84464 1.89650 1.92406 1.94267 1.95284 2.13801 2.16588 2.21046 2.22948 2.26194 2.31320 2.37614 2.40881 2.46694 2.48728 2.58585 2.67970 2.70905 2.74723 2.76810 2.78548 2.82358 2.85016 2.87741 2.91084 2.92815 2.98948 3.17338 3.17420 3.24556 3.26066 3.26983 3.27522 3.28454 3.29060 3.30907 3.32264 3.32804 3.36605 3.39544 3.45339 3.45615 3.48821 3.49554 3.51085 3.54663 3.81268 3.86399 3.88220 3.93339 3.94585 4.04733 4.06057 4.07036 4.07522 4.08755 4.11240 5.15037 5.16466 5.17810 5.19236 5.22410 5.23841 5.25192 5.46691 5.51606 5.53357 5.55669 5.61533 5.73427 5.81679 5.82031 5.84564 5.86907 5.88913 50.03719 50.04884 50.05889 50.06489 50.08817 50.15837 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 -1.105497 0.429830 0.242776 0.447554 0.426247 0.408429 -0.757619 0.405713 -0.724858 0.287457 0.361098 0.326828 -0.707583 0.225657 -0.733136 0.217254 -0.750149 -1.00000 -3.2133 0.4790 0.1171 3.2509 -55.4994 -58.7919 -52.7776 1.1443 -2.9403 -1.4049 0.1902 -3.1023 2.9120 1.1443 -2.9403 -1.4049 -25.3610 -6.3238 -18.1151 -15.4675 -7.2320 15.9428 -6.6264 19.6396 14.0487 3.4148 -614.2696 -644.7964 -365.6038 10.9986 -15.7811 1.3252 -8.8578 -23.6125 5.1365 -156.7706 -160.4146 -151.7795 3.3833 4.3339 -1.4353 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3002333 RMSD=2.878e-09 Dipole=-0.7024836,0.5243591,-0.9313663 Quadrupole=-1.52022,3.7459599,-2.2257399,-0.1531208,0.5858134,-0.7692966 PG=C01 [X(H11O6)] 0 0.359043703 1.0116347771 -1.3338350768 0 0.8153572084 1.3981052973 0.24929691 0 0.589240938 1.6105874976 -2.0481970638 0 -1.1353289576 0.729126908 -1.0948738437 0 0.8288367208 -0.4719347516 -1.5364525055 0 1.3373511617 -1.5564867755 0.301546887 0 -1.3378982912 -0.4416656258 1.798888423 0 -1.6542652716 -0.2446367116 0.895309945 0 0.9822095947 1.449201448 1.232644885 0 0.1365806098 1.1720934517 1.6160913989 0 -0.5267746992 -0.967025541 1.6703681588 0 1.5133536737 -0.4351373722 1.3290787625 0 1.0288133477 -1.473014034 -1.5470162601 0 0.1724476509 -1.869830933 -1.731522293 0 -2.0863674882 0.4608611574 -0.8133882626 0 -2.5317488504 1.2943946362 -0.6398072506 0 1.3655697562 -1.398467141 1.2672445798 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:.359,1.0116,-1.3338;.8154,1.3981,.2493;.5892,1.6106,-2.0482;-1.1353,.7291,-1.0949;.8288,-.4719,-1.5365;1.3374,-1.5565,.3015;-1.3379,-.4417,1.7989;-1.6543,-.2446,.8953;.9822,1.4492,1.2326;.1366,1.1721,1.6161;-.5268,-.967,1.6704;1.5134,-.4351,1.3291;1.0288,-1.473,-1.547;.1724,-1.8698,-1.7315;-2.0864,.4609,-.8134;-2.5317,1.2944,-.6398;1.3656,-1.3985,1.2672; 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/ CONF7 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 30 291.8474884029 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) -0.0151473090 0.000000 1.692303 0.000000 0.960233 2.318352 0.000000 1.539501 2.461606 2.158689 0.000000 1.569311 2.585756 2.157820 2.344246 0.000000 3.197938 3.000804 4.013892 3.645294 2.193874 0.000000 3.847811 3.228390 4.767145 3.128202 3.977456 3.262180 0.000000 3.255874 3.035617 4.139977 2.275597 3.482948 3.320132 0.977426 0.000000 2.677054 0.998711 3.308231 3.227975 3.373750 3.166580 3.046130 3.151806 0.000000 2.962651 1.542707 3.718089 3.027095 3.622234 3.258071 2.193564 2.394531 0.968973 0.000000 3.704728 3.068323 4.660183 3.300581 3.516603 2.386651 0.974906 1.547190 2.882150 2.240271 0.000000 3.242945 2.239175 4.055239 3.774464 2.946385 1.531086 2.889706 3.202851 1.960139 2.135666 2.135769 0.000000 2.582154 3.393469 3.154838 3.120476 1.020912 1.875993 4.226119 3.830506 4.033365 4.218758 3.609355 3.095786 0.000000 2.914759 3.875098 3.519561 2.978285 1.556603 2.364012 4.096901 3.588647 4.523050 4.523396 3.588430 3.636434 0.961701 0.000000 2.560127 3.229200 3.163148 1.027460 3.145051 4.127302 2.863346 1.898444 3.818276 3.368935 3.261937 4.283803 3.739309 3.373032 0.000000 2.986354 3.464734 3.438621 1.573722 3.900952 4.897306 3.222797 2.344180 3.984714 3.496286 3.804057 4.819818 4.599911 4.303120 0.960871 0.000000 3.686096 3.026511 4.544145 4.044843 3.001210 0.978948 2.916651 3.254084 2.873565 2.870521 1.982326 0.976559 2.835318 3.261645 4.438694 5.106608 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:-1.1069,.9638,1.0092;.0117,-.1368,1.6427;-1.6558,1.4735,1.61;-1.8186,.038,.0059;-.2905,1.8155,-.0256;1.6494,.9756,-.6124;.3477,-1.9934,-.977;-.5059,-1.5184,-1.0103;.7107,-.8291,1.8144;.5124,-1.5128,1.1569;1.0248,-1.2928,-1.0129;1.9245,-.0601,.4812;.262,2.2272,-.779;-.2453,2.017,-1.5685;-2.1533,-.6264,-.7027;-2.6939,-1.2514,-.2125;2.2007,.1895,-.4217; 1.6271528 1.5771191 1.2696992 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= 4.20D-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 -458.300233272770 -458.300233273 1 4.568494819068e+02 -1.678641397408e+03 4.716593411344e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT384.600S Tue Jul 18 13:37:19 2023 -18.96523 -18.96123 -18.95603 -18.95547 -18.94913 -18.91367 -0.85772 -0.85013 -0.84502 -0.83590 -0.83306 -0.76621 -0.37700 -0.37066 -0.36682 -0.35876 -0.35458 -0.27706 -0.25428 -0.24465 -0.23679 -0.22837 -0.21153 -0.16632 -0.16303 -0.15833 -0.15010 -0.14579 -0.12137 -0.11906 0.14445 0.18021 0.19511 0.19951 0.23672 0.24056 0.25162 0.25502 0.26573 0.28221 0.29062 0.29691 0.30140 0.31314 0.32080 0.33042 0.33845 0.35774 0.35955 0.37095 0.37413 0.39382 0.39772 0.39857 0.40207 0.41356 0.42273 0.45698 0.46459 0.49079 0.50192 0.54564 0.55808 0.58348 0.59445 0.63926 0.66218 0.67298 0.68323 0.69348 0.73608 0.75439 0.75805 0.76549 0.78118 0.80910 1.06532 1.08009 1.10806 1.12033 1.13884 1.14321 1.15647 1.17195 1.17821 1.18114 1.18714 1.20782 1.22100 1.22994 1.24364 1.26565 1.27971 1.29739 1.39820 1.39994 1.40933 1.43406 1.45190 1.47108 1.49167 1.51572 1.52953 1.55881 1.57112 1.59340 1.61382 1.63737 1.64998 1.65829 1.67274 1.70094 1.72472 1.75138 1.77386 1.79669 1.82768 1.84464 1.89650 1.92406 1.94267 1.95284 2.13801 2.16588 2.21046 2.22948 2.26194 2.31320 2.37614 2.40881 2.46694 2.48728 2.58585 2.67970 2.70905 2.74723 2.76810 2.78548 2.82358 2.85016 2.87741 2.91084 2.92815 2.98948 3.17338 3.17420 3.24556 3.26066 3.26983 3.27522 3.28454 3.29060 3.30907 3.32264 3.32804 3.36605 3.39544 3.45339 3.45615 3.48821 3.49554 3.51085 3.54663 3.81268 3.86399 3.88220 3.93339 3.94585 4.04733 4.06057 4.07036 4.07522 4.08755 4.11240 5.15037 5.16466 5.17810 5.19236 5.22410 5.23841 5.25192 5.46691 5.51606 5.53357 5.55669 5.61533 5.73427 5.81679 5.82031 5.84564 5.86907 5.88913 50.03719 50.04884 50.05889 50.06489 50.08817 50.15837 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 -1.105497 0.429830 0.242776 0.447554 0.426247 0.408429 -0.757619 0.405713 -0.724858 0.287457 0.361098 0.326828 -0.707583 0.225657 -0.733136 0.217254 -0.750149 -1.00000 -3.2133 0.4790 0.1171 3.2509 -55.4994 -58.7919 -52.7776 1.1443 -2.9403 -1.4049 0.1902 -3.1023 2.9120 1.1443 -2.9403 -1.4049 -25.3610 -6.3238 -18.1151 -15.4675 -7.2320 15.9428 -6.6264 19.6396 14.0487 3.4148 -614.2696 -644.7964 -365.6038 10.9986 -15.7811 1.3252 -8.8578 -23.6125 5.1365 -156.7706 -160.4146 -151.7795 3.3833 4.3339 -1.4353 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3002333 RMSD=2.878e-09 Dipole=-0.7024836,0.5243591,-0.9313663 Quadrupole=-1.52022,3.7459599,-2.2257399,-0.1531208,0.5858134,-0.7692966 PG=C01[X(H11O6)] 0 0.359043703 1.0116347771 -1.3338350768 0 0.8153572084 1.3981052973 0.24929691 0 0.589240938 1.6105874976 -2.0481970638 0 -1.1353289576 0.729126908 -1.0948738437 0 0.8288367208 -0.4719347516 -1.5364525055 0 1.3373511617 -1.5564867755 0.301546887 0 -1.3378982912 -0.4416656258 1.798888423 0 -1.6542652716 -0.2446367116 0.895309945 0 0.9822095947 1.449201448 1.232644885 0 0.1365806098 1.1720934517 1.6160913989 0 -0.5267746992 -0.967025541 1.6703681588 0 1.5133536737 -0.4351373722 1.3290787625 0 1.0288133477 -1.473014034 -1.5470162601 0 0.1724476509 -1.869830933 -1.731522293 0 -2.0863674882 0.4608611574 -0.8133882626 0 -2.5317488504 1.2943946362 -0.6398072506 0 1.3655697562 -1.398467141 1.2672445798 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:.359,1.0116,-1.3338;.8154,1.3981,.2493;.5892,1.6106,-2.0482;-1.1353,.7291,-1.0949;.8288,-.4719,-1.5365;1.3374,-1.5565,.3015;-1.3379,-.4417,1.7989;-1.6543,-.2446,.8953;.9822,1.4492,1.2326;.1366,1.1721,1.6161;-.5268,-.967,1.6704;1.5134,-.4351,1.3291;1.0288,-1.473,-1.547;.1724,-1.8698,-1.7315;-2.0864,.4609,-.8134;-2.5317,1.2944,-.6398;1.3656,-1.3985,1.2672; 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/ CONF7 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 30 291.8474884029 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) -0.0151473090 0.000000 1.692303 0.000000 0.960233 2.318352 0.000000 1.539501 2.461606 2.158689 0.000000 1.569311 2.585756 2.157820 2.344246 0.000000 3.197938 3.000804 4.013892 3.645294 2.193874 0.000000 3.847811 3.228390 4.767145 3.128202 3.977456 3.262180 0.000000 3.255874 3.035617 4.139977 2.275597 3.482948 3.320132 0.977426 0.000000 2.677054 0.998711 3.308231 3.227975 3.373750 3.166580 3.046130 3.151806 0.000000 2.962651 1.542707 3.718089 3.027095 3.622234 3.258071 2.193564 2.394531 0.968973 0.000000 3.704728 3.068323 4.660183 3.300581 3.516603 2.386651 0.974906 1.547190 2.882150 2.240271 0.000000 3.242945 2.239175 4.055239 3.774464 2.946385 1.531086 2.889706 3.202851 1.960139 2.135666 2.135769 0.000000 2.582154 3.393469 3.154838 3.120476 1.020912 1.875993 4.226119 3.830506 4.033365 4.218758 3.609355 3.095786 0.000000 2.914759 3.875098 3.519561 2.978285 1.556603 2.364012 4.096901 3.588647 4.523050 4.523396 3.588430 3.636434 0.961701 0.000000 2.560127 3.229200 3.163148 1.027460 3.145051 4.127302 2.863346 1.898444 3.818276 3.368935 3.261937 4.283803 3.739309 3.373032 0.000000 2.986354 3.464734 3.438621 1.573722 3.900952 4.897306 3.222797 2.344180 3.984714 3.496286 3.804057 4.819818 4.599911 4.303120 0.960871 0.000000 3.686096 3.026511 4.544145 4.044843 3.001210 0.978948 2.916651 3.254084 2.873565 2.870521 1.982326 0.976559 2.835318 3.261645 4.438694 5.106608 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:-1.1069,.9638,1.0092;.0117,-.1368,1.6427;-1.6558,1.4735,1.61;-1.8186,.038,.0059;-.2905,1.8155,-.0256;1.6494,.9756,-.6124;.3477,-1.9934,-.977;-.5059,-1.5184,-1.0103;.7107,-.8291,1.8144;.5124,-1.5128,1.1569;1.0248,-1.2928,-1.0129;1.9245,-.0601,.4812;.262,2.2272,-.779;-.2453,2.017,-1.5685;-2.1533,-.6264,-.7027;-2.6939,-1.2514,-.2125;2.2007,.1895,-.4217; 1.6271528 1.5771191 1.2696992 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 -458.304172024225 -458.319443608142 -0.015271583917 -458.319590997927 -0.000147389785 -458.319727429161 -0.000136431234 -458.319749821156 -0.000022391995 -458.319750380647 -0.000000559491 -458.319750608934 -0.000000228287 -458.319750615682 -0.000000006748 -458.319750615720 -0.000000000038 -458.319750615789 -0.000000000069 -458.319750616 10 4.567829206321e+02 -1.678765242176e+03 4.718302298342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT743.500S Tue Jul 18 13:38:53 2023 -18.96251 -18.95937 -18.95451 -18.95379 -18.94732 -18.91039 -0.85390 -0.84620 -0.84137 -0.83227 -0.82946 -0.76228 -0.37268 -0.36716 -0.36334 -0.35547 -0.35103 -0.27405 -0.25304 -0.24362 -0.23616 -0.22768 -0.20984 -0.16447 -0.16148 -0.15701 -0.14899 -0.14447 -0.11838 -0.11604 0.14474 0.18025 0.19436 0.19832 0.23522 0.23853 0.25131 0.25471 0.26422 0.28188 0.28996 0.29548 0.30025 0.31097 0.31858 0.32739 0.33782 0.35669 0.35855 0.36866 0.37158 0.39113 0.39472 0.39489 0.40123 0.40949 0.42063 0.45392 0.45915 0.48330 0.48881 0.52628 0.54634 0.55622 0.57367 0.62337 0.63125 0.64889 0.65508 0.67238 0.67889 0.69895 0.70139 0.71213 0.72197 0.73694 0.75931 0.76714 0.77692 0.80388 0.81753 0.85271 0.85462 0.86321 0.89442 0.90111 0.91515 0.92751 0.96502 0.98066 1.00204 1.00614 1.02084 1.04410 1.05035 1.05584 1.06487 1.07660 1.08245 1.09618 1.10395 1.11193 1.11911 1.13494 1.14559 1.15699 1.16763 1.17758 1.19015 1.19738 1.20341 1.20946 1.21899 1.22524 1.23541 1.24666 1.27804 1.28931 1.30197 1.31352 1.32864 1.34840 1.37917 1.38557 1.39255 1.42518 1.43938 1.44830 1.48208 1.48650 1.50552 1.51918 1.56184 1.56889 1.58860 1.60311 1.63950 1.66354 1.67165 1.69082 1.72760 1.74448 1.75453 1.76662 1.77787 1.79564 1.81435 1.83452 1.85639 1.86973 1.98933 2.04464 2.07171 2.09303 2.11811 2.17464 2.21665 2.30644 2.32869 2.33555 2.41134 2.45900 2.57603 2.83212 2.85692 2.87608 2.89189 2.90642 2.96217 2.97630 2.99793 3.04252 3.06835 3.09849 3.25742 3.27450 3.28661 3.30918 3.32852 3.33362 3.37836 3.39223 3.40526 3.41774 3.46871 3.49007 3.52570 3.54166 3.56152 3.56556 3.57959 3.58939 3.59255 3.60839 3.61955 3.62959 3.66603 3.68277 3.71434 3.72694 3.74054 3.75503 3.81990 3.85884 3.97654 4.02709 4.06324 4.07895 4.10167 4.19367 4.20055 4.21287 4.24097 4.26309 4.27058 4.29243 4.32487 4.34489 4.38442 4.42457 4.43889 4.45797 4.49212 4.50543 4.51610 4.55213 4.80219 4.81582 4.86161 4.90392 4.90969 4.93795 5.03451 5.05136 5.06256 5.08958 5.09176 5.16454 5.17183 5.17718 5.19233 5.19921 5.26725 5.29347 5.31424 5.32250 5.33995 5.35556 5.36655 5.39356 5.40285 5.41762 5.42774 5.45288 5.46553 5.46738 5.47895 5.48770 5.51871 5.52339 5.52983 5.55011 5.57089 5.59261 5.61942 5.63878 5.65514 5.66834 5.70040 5.73346 5.74756 5.75856 5.76803 5.77343 5.78213 5.78993 5.80652 5.81710 5.83192 5.84891 5.86958 5.93832 5.99094 6.03285 6.06511 6.10107 6.97036 7.01452 7.10800 7.13220 7.14340 7.17515 7.17778 7.20771 7.22124 7.23074 7.31870 14.49897 14.51195 14.52339 14.52674 14.52787 14.53422 14.53693 14.54459 14.55201 14.56712 14.58785 14.59598 14.59844 14.60476 14.62321 14.62990 14.63591 14.70300 14.72277 14.81199 14.81744 14.84997 14.85725 14.88181 15.09110 15.17788 15.19793 15.23380 15.24556 15.25444 50.16921 50.18114 50.18829 50.19764 50.21108 50.28679 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 -1.090039 0.474859 0.184132 0.559520 0.535575 0.408066 -0.777058 0.414904 -0.760709 0.277908 0.365008 0.322135 -0.781444 0.207542 -0.794865 0.193757 -0.739291 -1.00000 -2.8835 0.3834 0.0462 2.9092 -55.0863 -57.9304 -52.1964 1.1253 -2.6702 -1.3361 -0.0152 -2.8594 2.8746 1.1253 -2.6702 -1.3361 -22.7156 -7.0477 -17.2093 -14.1497 -7.3135 14.6970 -6.0622 18.7983 13.2042 3.1700 -610.5556 -633.0848 -361.8030 10.3926 -15.5302 2.3903 -7.5690 -20.9405 4.4347 -157.0103 -158.0774 -150.8972 2.9730 3.6688 -1.7738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197506 RMSD=3.709e-09 Dipole=-0.6523637,0.4560883,-0.8224711 Quadrupole=-1.3839081,3.5372697,-2.1533616,-0.0608781,0.4982227,-0.6222602 PG=C01 [X(H11O6)] 0 0.359043703 1.0116347771 -1.3338350768 0 0.8153572084 1.3981052973 0.24929691 0 0.589240938 1.6105874976 -2.0481970638 0 -1.1353289576 0.729126908 -1.0948738437 0 0.8288367208 -0.4719347516 -1.5364525055 0 1.3373511617 -1.5564867755 0.301546887 0 -1.3378982912 -0.4416656258 1.798888423 0 -1.6542652716 -0.2446367116 0.895309945 0 0.9822095947 1.449201448 1.232644885 0 0.1365806098 1.1720934517 1.6160913989 0 -0.5267746992 -0.967025541 1.6703681588 0 1.5133536737 -0.4351373722 1.3290787625 0 1.0288133477 -1.473014034 -1.5470162601 0 0.1724476509 -1.869830933 -1.731522293 0 -2.0863674882 0.4608611574 -0.8133882626 0 -2.5317488504 1.2943946362 -0.6398072506 0 1.3655697562 -1.398467141 1.2672445798