Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF8 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:-.9436,-.3127,-1.3757;.8467,.162,1.6838;-1.415,-.5542,-2.1731;-.3985,1.0946,-1.413;.2622,-1.301,-.922;1.4304,1.3519,-.3274;-2.2662,-.334,.7609;-1.7887,-.3065,-.1507;.2295,-.3716,2.2079;-.6353,-.2357,1.7832;-2.3711,-1.2711,.9325;1.9485,-.0692,-.1449;1.0035,-1.8095,-.4813;.7776,-1.7445,.4535;-.0199,2.0369,-1.2732;-.5423,2.3685,-.5405;2.0572,.8287,.2086; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187240/Gau-12346.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187240/" 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/ CONF8 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 R18 1 1 1 1 2 2 4 5 6 6 7 7 7 9 12 12 13 15 3 4 5 8 9 17 15 13 15 17 8 10 11 10 13 17 14 16 0.9572 1.5096 1.6237 1.4882 0.9697 2.0214 1.0251 1.0012 1.8621 0.9766 1.0295 1.9273 0.9585 0.973 2.0087 0.9711 0.9639 0.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 3 4 4 5 9 8 8 10 2 13 5 5 12 4 4 6 2 2 6 1 1 1 1 1 1 2 7 7 7 9 12 13 13 13 15 15 15 17 17 17 4 5 8 5 8 8 17 10 11 11 10 17 12 14 14 6 16 16 6 12 12 113.1006 116.4198 114.0237 107.8265 102.7946 101.1997 163.1498 94.3519 103.6188 92.7258 104.6488 156.1683 88.9679 102.655 83.6489 91.0788 102.7664 99.3996 101.1202 83.8927 102.9287 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 A24 A25 A26 A27 A28 A29 A30 A31 1 1 15 1 7 1 1 15 1 7 4 5 6 8 10 4 5 6 8 10 15 13 17 7 9 15 13 17 7 9 2 2 5 2 5 2 2 5 2 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.3527 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 169.1733 168.7241 173.3768 170.5379 183.3881 178.8651 185.7746 182.774 188.2003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 4 4 5 5 3 3 4 4 8 8 3 3 5 5 8 8 17 9 9 8 11 4 4 16 16 17 17 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 15 15 15 15 12 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 17 17 9 9 17 17 17 17 13 13 17 17 10 11 10 11 10 11 12 14 12 14 12 14 6 16 6 16 6 16 10 6 12 2 2 2 12 2 12 5 14 2 6 166.2941 73.434 -69.5382 -162.3983 41.0007 -51.8594 137.6708 -139.3625 7.8287 90.7955 -98.0683 -15.1016 -144.8486 115.9629 -13.0041 -112.1926 91.8605 -7.328 -74.6169 89.6716 -12.3505 33.6461 137.2584 -64.9979 19.422 37.4894 121.9094 58.6716 -44.1827 29.9929 -70.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 292.9595013112 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= 3.38D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 23 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00168 0.00269 0.00306 0.00725 0.00903 0.01310 0.01527 0.01670 0.02117 0.02862 0.02959 0.03264 0.03655 0.04074 0.04278 0.04791 0.04923 0.05459 0.05720 0.06014 0.06265 0.07186 0.07711 0.07827 0.08815 0.09388 0.10344 0.10365 0.10899 0.11421 0.12200 0.15027 0.18064 0.40931 0.41544 0.45527 0.50081 0.50257 0.52277 0.52309 0.55325 0.55847 0.56077 0.57476 -6.21209856e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.81459 2.96443 3.19837 2.90933 1.84239 3.74524 1.92953 1.88726 3.54469 1.85002 1.94164 3.58720 1.81579 1.84710 3.70347 1.84548 1.83114 1.81736 2.00636 2.08141 2.05202 1.82958 1.70857 1.72963 2.78833 1.70369 1.82566 1.83950 1.82978 2.70036 1.61565 1.80205 1.51285 1.63685 1.80525 1.89331 1.77994 1.48746 1.79869 2.98820 2.93032 2.91478 2.99300 2.97515 3.19241 3.14650 3.23986 3.13598 3.24803 2.86209 0.99516 -1.25494 -3.12187 0.59137 -1.27556 2.37305 -2.40396 0.07992 1.58610 -1.65576 -0.14958 -2.52904 1.85428 -0.18679 -2.08665 1.56873 -0.33113 -1.34549 1.56602 -0.22049 0.76922 2.62530 -1.15578 0.34096 0.65749 2.15422 1.13978 -0.66023 0.45257 -1.31398 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00069 -0.00055 -0.00021 -0.00001 -0.00009 -0.00016 0.00004 -0.00009 -0.00001 0.00006 -0.00041 0.00001 0.00002 -0.00047 0.00001 -0.00002 0.00000 -0.00003 0.00020 0.00016 0.00010 -0.00078 0.00020 0.00013 -0.00009 -0.00008 -0.00003 -0.00002 0.00021 0.00011 0.00003 0.00007 -0.00016 -0.00007 0.00006 -0.00001 -0.00013 0.00006 -0.00016 -0.00003 0.00014 0.00018 0.00030 0.00014 0.00007 0.00013 0.00001 -0.00004 0.00009 0.00014 -0.00048 -0.00043 -0.00045 -0.00040 0.00003 0.00010 -0.00018 -0.00010 0.00058 0.00065 0.00001 -0.00001 0.00040 0.00038 0.00041 0.00039 0.00161 -0.00145 -0.00149 0.00019 0.00010 -0.00050 -0.00062 -0.00061 -0.00073 -0.00015 -0.00018 0.00030 0.00034 0.00000 -0.00000 0.00015 0.00009 -0.00002 0.00026 0.00002 -0.00000 0.00006 -0.00000 -0.00001 0.00028 0.00001 -0.00001 0.00013 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00012 0.00009 0.00004 0.00013 0.00014 -0.00002 -0.00008 -0.00001 -0.00004 -0.00013 -0.00001 -0.00006 -0.00019 -0.00002 0.00014 -0.00001 -0.00001 0.00001 0.00022 0.00015 0.00008 -0.00020 -0.00002 0.00008 -0.00007 -0.00008 0.00001 -0.00001 -0.00000 0.00007 0.00010 0.00017 -0.00001 0.00006 -0.00011 -0.00018 -0.00002 -0.00009 -0.00012 -0.00019 0.00007 -0.00007 -0.00002 -0.00015 0.00005 -0.00009 0.00023 -0.00019 -0.00020 -0.00016 -0.00016 0.00008 0.00008 0.00001 0.00001 -0.00007 -0.00007 0.00006 0.00007 -0.00001 0.00069 -0.00041 -0.00012 -0.00003 0.00017 -0.00014 0.00004 -0.00003 -0.00001 0.00004 -0.00013 0.00001 0.00001 -0.00034 0.00001 -0.00002 0.00001 -0.00001 0.00020 0.00014 -0.00001 -0.00068 0.00024 0.00026 0.00005 -0.00011 -0.00011 -0.00003 0.00017 -0.00002 0.00002 0.00000 -0.00035 -0.00009 0.00021 -0.00002 -0.00014 0.00007 0.00006 0.00012 0.00022 -0.00002 0.00028 0.00023 0.00000 0.00005 0.00002 -0.00005 0.00009 0.00021 -0.00038 -0.00026 -0.00046 -0.00034 -0.00008 -0.00007 -0.00019 -0.00019 0.00046 0.00046 0.00007 -0.00007 0.00038 0.00023 0.00045 0.00030 0.00184 -0.00164 -0.00169 0.00003 -0.00006 -0.00043 -0.00055 -0.00060 -0.00072 -0.00022 -0.00025 0.00036 0.00041 1.81458 2.96511 3.19796 2.90921 1.84236 3.74541 1.92940 1.88730 3.54466 1.85001 1.94168 3.58707 1.81580 1.84711 3.70312 1.84548 1.83112 1.81736 2.00634 2.08161 2.05216 1.82957 1.70789 1.72987 2.78859 1.70374 1.82555 1.83939 1.82974 2.70053 1.61563 1.80207 1.51286 1.63649 1.80516 1.89351 1.77992 1.48733 1.79877 2.98826 2.93044 2.91500 2.99298 2.97543 3.19264 3.14650 3.23991 3.13600 3.24799 2.86218 0.99537 -1.25532 -3.12213 0.59091 -1.27590 2.37297 -2.40403 0.07972 1.58591 -1.65530 -0.14912 -2.52897 1.85421 -0.18641 -2.08642 1.56919 -0.33083 -1.34366 1.56438 -0.22218 0.76925 2.62525 -1.15621 0.34041 0.65689 2.15351 1.13956 -0.66047 0.45292 -1.31357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001508 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.106472e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 4 5 6 6 7 7 7 9 12 12 13 15 3 4 5 8 9 17 15 13 15 17 8 10 11 10 13 17 14 16 0.9602 1.5687 1.6925 1.5395 0.975 1.9819 1.0211 0.9987 1.8758 0.979 1.0275 1.8983 0.9609 0.9774 1.9598 0.9766 0.969 0.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 3 4 4 5 9 8 8 10 2 13 5 5 12 4 4 6 2 2 6 1 1 1 1 1 1 2 7 7 7 9 12 13 13 13 15 15 15 17 17 17 4 5 8 5 8 8 17 10 11 11 10 17 12 14 14 6 16 16 6 12 12 114.9558 119.2562 117.5723 104.8272 97.8939 99.1004 159.7597 97.6144 104.6024 105.3958 104.8384 154.719 92.5701 103.2499 86.68 93.7843 103.4332 108.4785 101.9829 85.2254 103.0576 -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 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 15 1 7 1 1 15 1 4 5 6 8 10 4 5 6 8 15 13 17 7 9 15 13 17 7 2 2 5 2 5 2 2 5 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 171.2114 -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 = 0.0 167.8952 167.0046 171.4863 170.4635 182.9119 180.2813 185.63 179.6783 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 4 4 5 5 3 3 4 4 8 8 3 3 5 5 8 8 17 9 9 8 11 4 4 16 16 17 17 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 15 15 15 15 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 17 17 9 9 17 17 17 17 13 13 17 10 11 10 11 10 11 12 14 12 14 12 14 6 16 6 16 6 16 10 6 12 2 2 2 12 2 12 5 14 2 163.9857 57.0183 -71.9029 -178.8702 33.8832 -73.0842 135.9656 -137.7366 4.5788 90.8766 -94.8679 -8.5701 -144.9033 106.2425 -10.7021 -119.5562 89.8819 -18.9722 -77.0911 89.7263 -12.6329 44.073 150.4189 -66.2214 19.5353 37.6712 123.428 65.3047 -37.8283 25.9302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0154081768 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:-.9436,-.3128,-1.3757;.8467,.162,1.6838;-1.415,-.5542,-2.1731;-.3985,1.0946,-1.413;.2622,-1.301,-.922;1.4304,1.3519,-.3274;-2.2662,-.334,.7609;-1.7887,-.3065,-.1507;.2295,-.3717,2.2079;-.6353,-.2357,1.7832;-2.3711,-1.2711,.9325;1.9485,-.0692,-.1449;1.0035,-1.8095,-.4813;.7776,-1.7445,.4535;-.0199,2.0369,-1.2732;-.5422,2.3685,-.5405;2.0572,.8287,.2086; 0.000000 3.576496 0.000000 0.957215 4.528100 0.000000 1.509649 3.465657 2.080680 0.000000 1.623703 3.045002 2.221658 2.533034 0.000000 3.083231 2.408644 3.890541 2.142432 2.959101 0.000000 2.512909 3.284448 3.062888 3.202317 3.187414 4.206118 0.000000 1.488188 3.245034 2.071436 2.342822 2.406196 3.625488 1.029494 0.000000 3.771220 0.969692 4.683030 3.956698 3.265092 3.292480 2.885092 3.104945 0.000000 3.174861 1.537638 4.044933 3.470107 3.042725 3.352958 1.927294 2.252875 0.973034 0.000000 2.878227 3.601756 3.327602 3.871595 3.220916 4.787439 0.958487 1.563087 3.033016 2.192912 0.000000 3.152523 2.147453 3.957458 2.910486 2.228156 1.523577 4.318990 3.744673 2.929478 3.228176 4.611329 0.000000 2.613705 2.932404 3.207312 3.356689 1.001166 3.193843 3.796140 3.188167 3.146126 3.207840 3.698192 2.008680 0.000000 2.891073 2.270021 3.622550 3.595438 1.534344 3.259378 3.368721 3.003087 2.294104 2.457771 3.219921 2.129671 0.963875 0.000000 2.526736 3.606977 3.077254 1.025095 3.368102 1.862073 3.847620 3.143200 4.240449 3.858113 4.619116 3.095679 4.058207 4.232721 0.000000 2.836913 3.427176 3.459695 1.550826 3.775979 2.229435 3.459648 2.976788 3.957008 3.491464 4.331481 3.507533 4.455205 4.432460 0.959038 0.000000 3.580214 2.021435 4.431798 2.954822 3.005979 0.976646 4.510928 4.025994 2.962857 3.295758 4.954152 0.971108 2.923440 2.884210 2.823092 3.112767 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:.4778,1.3176,.9217;-.2691,-1.5882,-1.025;.731,2.023,1.5172;-.6384,1.707,-.0171;.0787,-.0988,1.608;-1.934,.0871,-.5531;2.2523,.4828,-.6496;1.5586,.8933,-.0092;.6539,-1.8827,-1.0655;1.1748,-1.0609,-1.0624;2.8277,-.0172,-.0686;-1.6472,-.9731,.5027;-.162,-1.0391,1.8535;.2875,-1.5561,1.1755;-1.3455,1.8431,-.7467;-.8372,1.7498,-1.5546;-2.0432,-.8674,-.3776; 1.6517058 1.5590630 1.2701409 -18.96063 -18.96038 -18.95972 -18.95868 -18.95090 -18.92164 -0.86169 -0.85161 -0.84714 -0.84052 -0.83753 -0.77832 -0.37550 -0.37422 -0.36765 -0.36456 -0.35883 -0.28601 -0.25445 -0.24676 -0.24221 -0.23383 -0.21243 -0.16634 -0.16269 -0.15915 -0.15481 -0.15051 -0.12916 -0.12622 0.14262 0.18066 0.19371 0.19872 0.23434 0.24059 0.25154 0.25339 0.26422 0.28233 0.29085 0.29502 0.30338 0.31382 0.31907 0.32629 0.33219 0.34933 0.35454 0.36410 0.37186 0.38636 0.39416 0.39991 0.40085 0.40751 0.42245 0.46936 0.48274 0.50836 0.52510 0.54691 0.56614 0.57737 0.61002 0.64481 0.65919 0.66837 0.68225 0.69021 0.74094 0.75199 0.76528 0.76867 0.78932 0.81313 1.06042 1.08245 1.10457 1.11909 1.13566 1.14896 1.15948 1.16335 1.16821 1.18091 1.18646 1.19863 1.21728 1.23455 1.24454 1.26043 1.28344 1.29278 1.38071 1.40889 1.41415 1.42583 1.45224 1.47460 1.48829 1.50474 1.54095 1.55715 1.58368 1.59473 1.60595 1.62488 1.63846 1.65653 1.67653 1.70990 1.72543 1.73277 1.75405 1.78043 1.83169 1.84848 1.89602 1.91276 1.93224 1.95804 2.14210 2.17060 2.20305 2.22284 2.25522 2.30860 2.36993 2.39708 2.47399 2.49780 2.59103 2.70412 2.71230 2.73809 2.76698 2.77550 2.83592 2.84668 2.88141 2.90957 2.93262 3.01253 3.16789 3.20039 3.26028 3.26324 3.27669 3.28820 3.29887 3.31004 3.31704 3.32511 3.32974 3.35318 3.39818 3.44835 3.48247 3.49400 3.50802 3.53423 3.56278 3.80551 3.88394 3.88600 3.93086 3.95893 4.05001 4.07369 4.08406 4.09303 4.09948 4.12239 5.14451 5.16787 5.18242 5.19089 5.22032 5.23383 5.24628 5.47852 5.51875 5.54253 5.54890 5.62818 5.72683 5.83867 5.86605 5.87810 5.89332 5.92124 50.04789 50.05468 50.06215 50.06858 50.08127 50.15884 1-A. 2.1309 1.5418 0.4717 2.6721 -58.4744 -59.0770 -52.9965 0.2717 4.0486 0.7490 -1.6251 -2.2277 3.8528 0.2717 4.0486 0.7490 24.9949 7.8188 -18.5061 8.4352 -8.2574 20.6103 -4.3319 21.7766 14.4067 -1.0424 -610.9575 -573.3692 -369.2631 -37.4953 15.1193 46.3297 -2.9625 17.6253 16.3789 -218.5339 -160.2431 -152.7631 9.0043 6.2167 1.2138 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:-.9757,-.3676,-1.4512;.9083,.1338,1.6984;-1.4414,-.6021,-2.2575;-.4185,1.0982,-1.4112;.3112,-1.3346,-.9283;1.4379,1.3683,-.2733;-2.2007,-.262,.7945;-1.7905,-.3198,-.1458;.2986,-.4569,2.1778;-.5778,-.2891,1.7789;-2.6004,-1.1239,.9378;1.975,-.0594,-.1413;1.0754,-1.7717,-.4568;.8096,-1.7394,.4745;-.0392,2.0274,-1.2231;-.664,2.4006,-.5944;2.0673,.8308,.2496; 0.000000 3.704207 0.000000 0.960237 4.659668 0.000000 1.568706 3.515723 2.157311 0.000000 1.692504 3.067916 2.318438 2.585399 0.000000 3.197859 2.385789 4.013770 2.194061 3.000662 0.000000 2.560211 3.261846 3.163331 3.145006 3.229192 4.127552 0.000000 1.539549 3.300102 2.158891 2.344020 2.461512 3.645321 1.027471 0.000000 3.847288 0.974951 4.766662 3.976631 3.227740 3.261465 2.863195 3.127669 0.000000 3.255454 1.547260 4.139614 3.482335 3.035139 3.319847 1.898266 2.275079 0.977442 0.000000 2.986493 3.804173 3.438847 3.900830 3.464718 4.897512 0.960874 1.573778 3.222850 2.344179 0.000000 3.243064 2.135280 4.055255 2.946438 2.239128 1.531060 4.283984 3.774469 2.889030 3.202588 4.819957 0.000000 2.677191 2.881596 3.308340 3.373300 0.998695 3.166156 3.818058 3.227701 3.045221 3.151117 3.984534 1.959789 0.000000 2.962649 2.239776 3.718110 3.621623 1.542712 3.257560 3.368503 3.026613 2.192578 2.393702 3.495973 2.135364 0.968999 0.000000 2.581704 3.608181 3.154481 1.021066 3.393047 1.875768 3.739429 3.120396 4.225169 3.829899 4.599976 3.095508 4.032729 4.217962 0.000000 2.914554 3.587217 3.519529 1.556820 3.874856 2.363659 3.373377 2.978452 4.096023 3.588138 4.303454 3.636126 4.522505 4.522628 0.961703 0.000000 3.686266 1.981894 4.544226 3.001451 3.026552 0.978988 4.439139 4.045053 2.916213 3.254115 5.107018 0.976585 2.873271 2.870235 2.835151 3.261388 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:1.1062,.965,1.0089;-1.0235,-1.293,-1.0128;1.6545,1.4752,1.6098;.2891,1.8155,-.0255;-.0114,-.1369,1.6426;-1.6503,.9739,-.6123;2.154,-.6247,-.7027;1.8186,.0395,.0058;-.346,-1.9931,-.9767;.5073,-1.5176,-1.01;2.6952,-1.2492,-.2124;-1.9244,-.062,.4813;-.7099,-.8299,1.8139;-.5108,-1.5131,1.1563;-.2641,2.2266,-.7788;.243,2.0169,-1.5685;-2.2011,.1874,-.4215; 1.6277224 1.5772109 1.2697721 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= 4.19D-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 8.38356596e-01 6.06579538e-01 1.85574925e-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 0.000399165 -0.001165908 -0.003642641 0.003267966 0.003000570 -0.001137657 -0.001686497 -0.000866572 -0.003056088 -0.000417894 0.000803601 -0.000538953 -0.000564214 -0.000518434 -0.001065142 -0.000601921 0.002289158 -0.002679842 0.000627323 0.002230535 0.003960424 -0.001372210 -0.000668340 -0.000010307 0.000968141 -0.002980048 0.001695204 -0.003679359 0.001423863 -0.000878058 -0.002071167 -0.002977607 0.000557761 0.000869586 -0.003307874 -0.002386575 0.003431714 0.000114048 -0.000472380 -0.000616697 -0.001475700 0.003942660 0.003518916 0.001404165 0.000282785 -0.002595643 0.002663342 0.001334907 0.000522793 0.000031201 0.004093904 0.004093904 0.002099418 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300232938594 -458.300233257688 -0.000000319094 -458.300233251557 0.000000006131 -458.300233265114 -0.000000013557 -458.300233265231 -0.000000000117 -458.300233265244 -0.000000000013 -458.300233265 6 4.568493707976e+02 -1.678679041078e+03 4.716784472777e+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) PT6762.900S Tue Jul 18 13:25:06 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 -1.118154 0.356608 0.242109 0.448300 0.445649 0.411070 -0.733275 0.479084 -0.743117 0.381614 0.213554 0.311781 -0.720565 0.269009 -0.716323 0.222295 -0.749640 -1.00000 -18.96525 -18.96118 -18.95601 -18.95546 -18.94913 -18.91370 -0.85771 -0.85012 -0.84498 -0.83587 -0.83305 -0.76624 -0.37702 -0.37063 -0.36680 -0.35873 -0.35457 -0.27708 -0.25427 -0.24464 -0.23678 -0.22837 -0.21152 -0.16632 -0.16301 -0.15831 -0.15008 -0.14579 -0.12140 -0.11908 0.14445 0.18021 0.19511 0.19954 0.23673 0.24058 0.25163 0.25502 0.26574 0.28222 0.29063 0.29692 0.30141 0.31314 0.32082 0.33044 0.33849 0.35776 0.35956 0.37096 0.37415 0.39383 0.39773 0.39857 0.40209 0.41358 0.42276 0.45698 0.46459 0.49087 0.50200 0.54564 0.55812 0.58352 0.59442 0.63924 0.66217 0.67297 0.68320 0.69348 0.73604 0.75435 0.75806 0.76547 0.78121 0.80913 1.06528 1.08010 1.10801 1.12033 1.13881 1.14323 1.15646 1.17193 1.17828 1.18116 1.18718 1.20791 1.22104 1.22994 1.24371 1.26569 1.27970 1.29737 1.39817 1.39999 1.40936 1.43406 1.45185 1.47116 1.49173 1.51581 1.52958 1.55887 1.57111 1.59346 1.61385 1.63730 1.64999 1.65833 1.67284 1.70108 1.72477 1.75139 1.77387 1.79672 1.82778 1.84468 1.89654 1.92414 1.94270 1.95288 2.13801 2.16584 2.21045 2.22953 2.26207 2.31321 2.37630 2.40899 2.46701 2.48745 2.58584 2.67977 2.70914 2.74727 2.76818 2.78569 2.82356 2.85024 2.87750 2.91092 2.92819 2.98951 3.17346 3.17405 3.24550 3.26067 3.26987 3.27526 3.28459 3.29063 3.30907 3.32267 3.32806 3.36617 3.39556 3.45336 3.45610 3.48820 3.49555 3.51092 3.54667 3.81267 3.86405 3.88226 3.93358 3.94587 4.04730 4.06058 4.07037 4.07525 4.08757 4.11239 5.15042 5.16470 5.17813 5.19248 5.22415 5.23841 5.25186 5.46691 5.51606 5.53363 5.55677 5.61535 5.73416 5.81682 5.82049 5.84559 5.86910 5.88918 50.03716 50.04886 50.05889 50.06493 50.08823 50.15838 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 -1.105455 0.361191 0.242801 0.426386 0.429731 0.408530 -0.733229 0.447644 -0.757826 0.405807 0.217289 0.326926 -0.724858 0.287556 -0.707845 0.225639 -0.750289 -1.00000 1.26473744e+00 1.89243858e-01 4.63788411e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2146 0.4810 0.1179 3.2526 -55.5036 -58.7920 -52.7701 -1.1426 2.9434 -1.3998 0.1850 -3.1034 2.9184 -1.1426 2.9434 -1.3998 25.3932 -6.2960 -18.1020 15.4650 -7.2384 15.9535 6.6026 19.6452 14.0350 -3.4109 -614.3511 -644.5877 -365.4302 -11.1201 15.7772 -1.1583 -8.8409 23.6035 5.1638 -156.7882 -160.4043 -151.7248 3.3990 -4.3082 1.4316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 9.565E-9 1.114E-5 -0.6690612,2.1260979,-1.4570366,1.7246454,0.4153161,2.2195929 C01 [X(H11O6)] -1.2459447 -0.1473676 -0.2518523 -0.000002384 -0.000016820 -0.000005891 0.000004434 -0.000034878 -0.000001353 -0.000007074 0.000000040 -0.000004206 0.000016567 -0.000004524 0.000018485 -0.000000628 0.000018109 0.000000457 0.000000205 -0.000011900 -0.000001695 0.000007337 0.000011824 -0.000002727 -0.000020920 0.000001999 -0.000011427 -0.000006799 0.000023140 0.000007890 0.000003563 -0.000003692 0.000010065 0.000000446 -0.000004598 0.000002718 -0.000002233 -0.000006672 0.000005883 0.000010047 -0.000022915 -0.000006203 -0.000000048 0.000003585 0.000004718 0.000000369 0.000021936 -0.000001493 -0.000009658 0.000003816 -0.000004670 0.000006776 0.000021552 -0.000010551 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:-.9757,-.3676,-1.4512;.9083,.1338,1.6984;-1.4414,-.6021,-2.2575;-.4185,1.0982,-1.4112;.3112,-1.3346,-.9283;1.4379,1.3683,-.2733;-2.2007,-.262,.7945;-1.7905,-.3198,-.1458;.2986,-.4569,2.1778;-.5778,-.2891,1.7789;-2.6004,-1.1239,.9378;1.975,-.0594,-.1413;1.0754,-1.7717,-.4568;.8096,-1.7394,.4745;-.0392,2.0274,-1.2231;-.664,2.4006,-.5944;2.0673,.8308,.2496; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF8 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:-.9757,-.3676,-1.4512;.9083,.1338,1.6984;-1.4414,-.6021,-2.2575;-.4185,1.0982,-1.4112;.3112,-1.3346,-.9283;1.4379,1.3683,-.2733;-2.2007,-.262,.7945;-1.7905,-.3198,-.1458;.2986,-.4569,2.1778;-.5778,-.2891,1.7789;-2.6004,-1.1239,.9378;1.975,-.0594,-.1413;1.0754,-1.7717,-.4568;.8096,-1.7394,.4745;-.0392,2.0274,-1.2231;-.664,2.4006,-.5944;2.0673,.8308,.2496; Optimization acidity/ CONF8 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/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 4 5 6 6 7 7 7 9 12 12 13 15 3 4 5 8 9 17 15 13 15 17 8 10 11 10 13 17 14 16 0.9602 1.5687 1.6925 1.5395 0.975 1.9819 1.0211 0.9987 1.8758 0.979 1.0275 1.8983 0.9609 0.9774 1.9598 0.9766 0.969 0.9617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 3 4 4 5 9 8 8 10 2 13 5 5 12 4 4 6 2 2 6 1 1 1 1 1 1 2 7 7 7 9 12 13 13 13 15 15 15 17 17 17 4 5 8 5 8 8 17 10 11 11 10 17 12 14 14 6 16 16 6 12 12 114.9558 119.2562 117.5723 104.8272 97.8939 99.1004 159.7597 97.6144 104.6024 105.3958 104.8384 154.719 92.5701 103.2499 86.68 93.7843 103.4332 108.4785 101.9829 85.2254 103.0576 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 A24 A25 A26 A27 A28 A29 A30 A31 1 1 15 1 7 1 1 15 1 7 4 5 6 8 10 4 5 6 8 10 15 13 17 7 9 15 13 17 7 9 2 2 5 2 5 2 2 5 2 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.2114 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 167.8952 167.0046 171.4863 170.4635 182.9119 180.2813 185.63 179.6783 186.0986 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 4 4 5 5 3 3 4 4 8 8 3 3 5 5 8 8 17 9 9 8 11 4 4 16 16 17 17 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 15 15 15 15 12 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 17 17 9 9 17 17 17 17 13 13 17 17 10 11 10 11 10 11 12 14 12 14 12 14 6 16 6 16 6 16 10 6 12 2 2 2 12 2 12 5 14 2 6 163.9857 57.0183 -71.9029 -178.8702 33.8832 -73.0842 135.9656 -137.7366 4.5788 90.8766 -94.8679 -8.5701 -144.9033 106.2425 -10.7021 -119.5562 89.8819 -18.9722 -77.0911 89.7263 -12.6329 44.073 150.4189 -66.2214 19.5353 37.6712 123.428 65.3047 -37.8283 25.9302 -75.2853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00097 0.00111 0.00145 0.00306 0.00338 0.00411 0.00488 0.00539 0.00636 0.00886 0.00923 0.01175 0.01290 0.01418 0.01528 0.01647 0.01703 0.01836 0.02031 0.02225 0.02316 0.02788 0.03065 0.03142 0.03187 0.03480 0.03760 0.05334 0.05962 0.06629 0.07794 0.08501 0.09752 0.34159 0.34921 0.39672 0.44816 0.45831 0.46594 0.48352 0.50297 0.53822 0.53973 0.54056 Angle between quadratic step and forces= 69.53 degrees. 1 2 3 0.00127973 0.00000285 0.00000000 0.00000193 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.81459 2.96443 3.19837 2.90933 1.84239 3.74524 1.92953 1.88726 3.54469 1.85002 1.94164 3.58720 1.81579 1.84710 3.70347 1.84548 1.83114 1.81736 2.00636 2.08141 2.05202 1.82958 1.70857 1.72963 2.78833 1.70369 1.82566 1.83950 1.82978 2.70036 1.61565 1.80205 1.51285 1.63685 1.80525 1.89331 1.77994 1.48746 1.79869 2.98820 2.93032 2.91478 2.99300 2.97515 3.19241 3.14650 3.23986 3.13598 3.24803 2.86209 0.99516 -1.25494 -3.12187 0.59137 -1.27556 2.37305 -2.40396 0.07992 1.58610 -1.65576 -0.14958 -2.52904 1.85428 -0.18679 -2.08665 1.56873 -0.33113 -1.34549 1.56602 -0.22049 0.76922 2.62530 -1.15578 0.34096 0.65749 2.15422 1.13978 -0.66023 0.45257 -1.31398 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00095 -0.00064 0.00001 -0.00004 0.00063 -0.00016 0.00011 0.00046 -0.00003 -0.00001 0.00078 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00017 0.00038 0.00031 -0.00002 -0.00195 0.00076 0.00121 0.00057 0.00005 -0.00041 -0.00007 0.00022 -0.00018 -0.00000 0.00053 -0.00056 -0.00010 0.00083 -0.00064 -0.00021 0.00010 0.00021 0.00032 0.00031 -0.00060 0.00031 0.00047 -0.00017 -0.00018 -0.00041 -0.00002 0.00032 0.00061 -0.00088 -0.00059 -0.00114 -0.00085 -0.00051 0.00003 -0.00104 -0.00050 0.00080 0.00134 0.00049 -0.00028 0.00123 0.00046 0.00153 0.00076 0.00478 -0.00420 -0.00428 0.00000 0.00017 -0.00124 -0.00147 -0.00143 -0.00166 0.00043 0.00041 0.00000 0.00071 0.00001 0.00095 -0.00064 0.00001 -0.00004 0.00063 -0.00016 0.00011 0.00046 -0.00003 -0.00001 0.00078 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00017 0.00038 0.00031 -0.00002 -0.00195 0.00076 0.00121 0.00057 0.00005 -0.00041 -0.00007 0.00022 -0.00018 -0.00000 0.00053 -0.00056 -0.00010 0.00083 -0.00064 -0.00021 0.00010 0.00021 0.00032 0.00031 -0.00060 0.00031 0.00047 -0.00017 -0.00018 -0.00041 -0.00002 0.00032 0.00061 -0.00088 -0.00059 -0.00114 -0.00085 -0.00051 0.00003 -0.00104 -0.00050 0.00080 0.00134 0.00049 -0.00028 0.00123 0.00046 0.00153 0.00076 0.00478 -0.00420 -0.00428 0.00000 0.00017 -0.00124 -0.00147 -0.00143 -0.00166 0.00043 0.00041 0.00000 0.00071 1.81459 2.96537 3.19773 2.90934 1.84235 3.74587 1.92937 1.88737 3.54514 1.84999 1.94163 3.58798 1.81580 1.84706 3.70343 1.84549 1.83111 1.81737 2.00653 2.08179 2.05233 1.82956 1.70663 1.73038 2.78954 1.70426 1.82571 1.83909 1.82970 2.70057 1.61548 1.80205 1.51339 1.63628 1.80515 1.89414 1.77929 1.48726 1.79880 2.98841 2.93065 2.91509 2.99240 2.97546 3.19289 3.14634 3.23967 3.13557 3.24801 2.86241 0.99577 -1.25583 -3.12247 0.59023 -1.27641 2.37254 -2.40393 0.07888 1.58560 -1.65496 -0.14824 -2.52855 1.85400 -0.18555 -2.08619 1.57026 -0.33037 -1.34072 1.56182 -0.22477 0.76922 2.62548 -1.15702 0.33948 0.65606 2.15256 1.14021 -0.65982 0.45257 -1.31327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.004853 0.001282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.022360e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 291.8661393845 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) -0.0151496466 0.000000 3.704207 0.000000 0.960237 4.659668 0.000000 1.568706 3.515723 2.157311 0.000000 1.692504 3.067916 2.318438 2.585399 0.000000 3.197859 2.385789 4.013770 2.194061 3.000662 0.000000 2.560211 3.261846 3.163331 3.145006 3.229192 4.127552 0.000000 1.539549 3.300102 2.158891 2.344020 2.461512 3.645321 1.027471 0.000000 3.847288 0.974951 4.766662 3.976631 3.227740 3.261465 2.863195 3.127669 0.000000 3.255454 1.547260 4.139614 3.482335 3.035139 3.319847 1.898266 2.275079 0.977442 0.000000 2.986493 3.804173 3.438847 3.900830 3.464718 4.897512 0.960874 1.573778 3.222850 2.344179 0.000000 3.243064 2.135280 4.055255 2.946438 2.239128 1.531060 4.283984 3.774469 2.889030 3.202588 4.819957 0.000000 2.677191 2.881596 3.308340 3.373300 0.998695 3.166156 3.818058 3.227701 3.045221 3.151117 3.984534 1.959789 0.000000 2.962649 2.239776 3.718110 3.621623 1.542712 3.257560 3.368503 3.026613 2.192578 2.393702 3.495973 2.135364 0.968999 0.000000 2.581704 3.608181 3.154481 1.021066 3.393047 1.875768 3.739429 3.120396 4.225169 3.829899 4.599976 3.095508 4.032729 4.217962 0.000000 2.914554 3.587217 3.519529 1.556820 3.874856 2.363659 3.373377 2.978452 4.096023 3.588138 4.303454 3.636126 4.522505 4.522628 0.961703 0.000000 3.686266 1.981894 4.544226 3.001451 3.026552 0.978988 4.439139 4.045053 2.916213 3.254115 5.107018 0.976585 2.873271 2.870235 2.835151 3.261388 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:1.1062,.965,1.0089;-1.0235,-1.293,-1.0128;1.6545,1.4752,1.6098;.2891,1.8155,-.0255;-.0114,-.1369,1.6426;-1.6503,.9739,-.6123;2.154,-.6247,-.7027;1.8186,.0395,.0058;-.346,-1.9931,-.9767;.5073,-1.5176,-1.01;2.6952,-1.2492,-.2124;-1.9244,-.062,.4813;-.7099,-.8299,1.8139;-.5108,-1.5131,1.1563;-.2641,2.2266,-.7788;.243,2.0169,-1.5685;-2.2011,.1874,-.4215; 1.6277224 1.5772109 1.2697721 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= 4.19D-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 -458.300233265243 -458.300233265 1 4.568493679712e+02 -1.678679041933e+03 4.716784509590e+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 1.26D+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 1.22D-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 1.38D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.14D-13 3.47D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.11D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. 60.127 -0.372 58.825 0.553 -0.193 56.903 68.752 -0.668 68.291 0.701 0.075 68.431 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2122.500S Tue Jul 18 13:30:03 2023 -18.96526 -18.96118 -18.95601 -18.95546 -18.94913 -18.91370 -0.85771 -0.85012 -0.84498 -0.83587 -0.83305 -0.76624 -0.37702 -0.37063 -0.36680 -0.35873 -0.35457 -0.27708 -0.25427 -0.24464 -0.23678 -0.22837 -0.21152 -0.16632 -0.16301 -0.15831 -0.15008 -0.14579 -0.12140 -0.11908 0.14445 0.18021 0.19511 0.19954 0.23673 0.24058 0.25163 0.25502 0.26574 0.28222 0.29063 0.29692 0.30141 0.31314 0.32082 0.33044 0.33849 0.35776 0.35956 0.37096 0.37415 0.39383 0.39773 0.39857 0.40209 0.41358 0.42276 0.45698 0.46459 0.49087 0.50200 0.54564 0.55812 0.58352 0.59442 0.63924 0.66217 0.67297 0.68320 0.69348 0.73604 0.75435 0.75806 0.76547 0.78121 0.80913 1.06528 1.08010 1.10801 1.12033 1.13881 1.14323 1.15646 1.17193 1.17828 1.18116 1.18718 1.20791 1.22104 1.22994 1.24371 1.26569 1.27970 1.29737 1.39817 1.39999 1.40936 1.43406 1.45185 1.47116 1.49173 1.51581 1.52958 1.55887 1.57111 1.59346 1.61385 1.63730 1.64999 1.65833 1.67284 1.70108 1.72477 1.75139 1.77387 1.79672 1.82778 1.84468 1.89654 1.92414 1.94270 1.95288 2.13801 2.16584 2.21045 2.22953 2.26207 2.31321 2.37630 2.40899 2.46701 2.48745 2.58584 2.67977 2.70914 2.74727 2.76818 2.78569 2.82356 2.85024 2.87750 2.91092 2.92819 2.98951 3.17346 3.17405 3.24550 3.26067 3.26987 3.27526 3.28459 3.29063 3.30907 3.32267 3.32806 3.36617 3.39556 3.45336 3.45610 3.48820 3.49555 3.51092 3.54667 3.81267 3.86405 3.88226 3.93358 3.94587 4.04730 4.06058 4.07037 4.07525 4.08757 4.11239 5.15042 5.16470 5.17813 5.19248 5.22415 5.23841 5.25186 5.46691 5.51606 5.53363 5.55677 5.61535 5.73416 5.81682 5.82049 5.84559 5.86910 5.88918 50.03716 50.04886 50.05889 50.06493 50.08823 50.15838 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 -1.105455 0.361191 0.242801 0.426386 0.429731 0.408530 -0.733229 0.447644 -0.757825 0.405807 0.217289 0.326926 -0.724858 0.287556 -0.707845 0.225639 -0.750289 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.862654 -0.068297 0.009173 -0.007570 -0.055820 -0.014832 -1.00000 1.26473734e+00 1.89243627e-01 4.63791440e-02 6.01265859e+01 -3.71905282e-01 5.88246127e+01 5.53282595e-01 -1.93067793e-01 5.69030131e+01 -6.3201 -0.0011 -0.0006 -0.0004 4.0909 6.9254 36.1829 56.3500 76.2644 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 36.1778 56.3492 76.2638 93.0627 116.5168 152.0391 185.4468 197.5276 221.9674 265.6098 277.5977 309.2997 336.2109 344.4897 410.7261 444.3333 525.8154 538.2361 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0.000010080 0.000000445 -0.000004610 0.000002726 -0.000002237 -0.000006694 0.000005875 0.000010080 -0.000022946 -0.000006213 -0.000000049 0.000003596 0.000004749 0.000000408 0.000021978 -0.000001494 -0.000009669 0.000003825 -0.000004657 0.000006795 0.000021560 -0.000010536 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:-.9757,-.3676,-1.4512;.9083,.1338,1.6984;-1.4414,-.6021,-2.2575;-.4185,1.0982,-1.4112;.3112,-1.3346,-.9283;1.4379,1.3683,-.2733;-2.2007,-.262,.7945;-1.7905,-.3198,-.1458;.2986,-.4569,2.1778;-.5778,-.2891,1.7789;-2.6004,-1.1239,.9378;1.975,-.0594,-.1413;1.0754,-1.7717,-.4568;.8096,-1.7394,.4745;-.0392,2.0274,-1.2231;-.664,2.4006,-.5944;2.0673,.8308,.2496; 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:-.9757,-.3676,-1.4512;.9083,.1338,1.6984;-1.4414,-.6021,-2.2575;-.4185,1.0982,-1.4112;.3112,-1.3346,-.9283;1.4379,1.3683,-.2733;-2.2007,-.262,.7945;-1.7905,-.3198,-.1458;.2986,-.4569,2.1778;-.5778,-.2891,1.7789;-2.6004,-1.1239,.9378;1.975,-.0594,-.1413;1.0754,-1.7717,-.4568;.8096,-1.7394,.4745;-.0392,2.0274,-1.2231;-.664,2.4006,-.5944;2.0673,.8308,.2496; 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/ CONF8 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 30 291.8661393845 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) -0.0151496466 0.000000 3.704207 0.000000 0.960237 4.659668 0.000000 1.568706 3.515723 2.157311 0.000000 1.692504 3.067916 2.318438 2.585399 0.000000 3.197859 2.385789 4.013770 2.194061 3.000662 0.000000 2.560211 3.261846 3.163331 3.145006 3.229192 4.127552 0.000000 1.539549 3.300102 2.158891 2.344020 2.461512 3.645321 1.027471 0.000000 3.847288 0.974951 4.766662 3.976631 3.227740 3.261465 2.863195 3.127669 0.000000 3.255454 1.547260 4.139614 3.482335 3.035139 3.319847 1.898266 2.275079 0.977442 0.000000 2.986493 3.804173 3.438847 3.900830 3.464718 4.897512 0.960874 1.573778 3.222850 2.344179 0.000000 3.243064 2.135280 4.055255 2.946438 2.239128 1.531060 4.283984 3.774469 2.889030 3.202588 4.819957 0.000000 2.677191 2.881596 3.308340 3.373300 0.998695 3.166156 3.818058 3.227701 3.045221 3.151117 3.984534 1.959789 0.000000 2.962649 2.239776 3.718110 3.621623 1.542712 3.257560 3.368503 3.026613 2.192578 2.393702 3.495973 2.135364 0.968999 0.000000 2.581704 3.608181 3.154481 1.021066 3.393047 1.875768 3.739429 3.120396 4.225169 3.829899 4.599976 3.095508 4.032729 4.217962 0.000000 2.914554 3.587217 3.519529 1.556820 3.874856 2.363659 3.373377 2.978452 4.096023 3.588138 4.303454 3.636126 4.522505 4.522628 0.961703 0.000000 3.686266 1.981894 4.544226 3.001451 3.026552 0.978988 4.439139 4.045053 2.916213 3.254115 5.107018 0.976585 2.873271 2.870235 2.835151 3.261388 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:1.1062,.965,1.0089;-1.0235,-1.293,-1.0128;1.6545,1.4752,1.6098;.2891,1.8155,-.0255;-.0114,-.1369,1.6426;-1.6503,.9739,-.6123;2.154,-.6247,-.7027;1.8186,.0395,.0058;-.346,-1.9931,-.9767;.5073,-1.5176,-1.01;2.6952,-1.2492,-.2124;-1.9244,-.062,.4813;-.7099,-.8299,1.8139;-.5108,-1.5131,1.1563;-.2641,2.2266,-.7788;.243,2.0169,-1.5685;-2.2011,.1874,-.4215; 1.6277224 1.5772109 1.2697721 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= 4.19D-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 -458.300233265240 -458.300233265 1 4.568493730874e+02 -1.678679043771e+03 4.716784476808e+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. PT53.900S Tue Jul 18 13:30:11 2023 -18.96525 -18.96118 -18.95601 -18.95546 -18.94913 -18.91370 -0.85771 -0.85012 -0.84498 -0.83587 -0.83305 -0.76624 -0.37702 -0.37063 -0.36680 -0.35873 -0.35457 -0.27708 -0.25427 -0.24464 -0.23678 -0.22837 -0.21152 -0.16632 -0.16301 -0.15831 -0.15008 -0.14579 -0.12140 -0.11908 0.14445 0.18021 0.19511 0.19954 0.23673 0.24058 0.25163 0.25502 0.26574 0.28222 0.29063 0.29692 0.30141 0.31314 0.32082 0.33044 0.33849 0.35776 0.35956 0.37096 0.37415 0.39383 0.39773 0.39857 0.40209 0.41358 0.42276 0.45698 0.46459 0.49087 0.50200 0.54564 0.55812 0.58352 0.59442 0.63924 0.66217 0.67297 0.68320 0.69348 0.73604 0.75435 0.75806 0.76547 0.78121 0.80913 1.06528 1.08010 1.10801 1.12033 1.13881 1.14323 1.15646 1.17194 1.17828 1.18116 1.18718 1.20791 1.22104 1.22994 1.24371 1.26569 1.27970 1.29737 1.39817 1.39999 1.40936 1.43406 1.45185 1.47116 1.49173 1.51581 1.52958 1.55887 1.57111 1.59346 1.61385 1.63730 1.64999 1.65833 1.67284 1.70108 1.72477 1.75139 1.77387 1.79672 1.82778 1.84468 1.89654 1.92414 1.94270 1.95288 2.13801 2.16584 2.21045 2.22953 2.26207 2.31321 2.37630 2.40899 2.46701 2.48745 2.58584 2.67977 2.70914 2.74727 2.76818 2.78569 2.82356 2.85024 2.87750 2.91092 2.92819 2.98951 3.17346 3.17405 3.24550 3.26067 3.26987 3.27526 3.28459 3.29063 3.30907 3.32267 3.32806 3.36617 3.39556 3.45336 3.45610 3.48820 3.49555 3.51092 3.54667 3.81267 3.86405 3.88226 3.93358 3.94587 4.04730 4.06058 4.07037 4.07525 4.08757 4.11239 5.15042 5.16470 5.17813 5.19248 5.22415 5.23841 5.25186 5.46691 5.51606 5.53363 5.55677 5.61535 5.73416 5.81682 5.82049 5.84559 5.86910 5.88918 50.03716 50.04886 50.05889 50.06493 50.08823 50.15838 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 -1.105456 0.361192 0.242802 0.426386 0.429731 0.408530 -0.733229 0.447644 -0.757826 0.405807 0.217289 0.326926 -0.724858 0.287556 -0.707845 0.225639 -0.750289 -1.00000 3.2146 0.4810 0.1179 3.2526 -55.5036 -58.7920 -52.7701 -1.1426 2.9434 -1.3998 0.1850 -3.1034 2.9184 -1.1426 2.9434 -1.3998 25.3932 -6.2960 -18.1020 15.4650 -7.2384 15.9535 6.6026 19.6452 14.0350 -3.4109 -614.3511 -644.5876 -365.4302 -11.1201 15.7772 -1.1583 -8.8409 23.6035 5.1638 -156.7882 -160.4043 -151.7248 3.3990 -4.3082 1.4316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF8 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3002333 RMSD=5.622e-09 Dipole=-1.2459446,-0.1473673,-0.2518525 Quadrupole=-0.6690607,2.1260976,-1.4570369,1.7246454,0.4153158,2.219593 PG=C01 [X(H11O6)] 0 -0.9756953741 -0.3676355962 -1.4512073339 0 0.9083490152 0.1337534834 1.6984169756 0 -1.44144484 -0.6021432831 -2.2575195793 0 -0.4184851808 1.0982273614 -1.4111827035 0 0.3111928816 -1.3345993467 -0.9282635209 0 1.4378902503 1.3682704323 -0.2732684845 0 -2.200654137 -0.2619598502 0.7944531697 0 -1.7904890408 -0.3198316952 -0.1458190233 0 0.2985775759 -0.4569022567 2.1778263904 0 -0.5778283419 -0.289112772 1.7788879708 0 -2.6004390074 -1.1238744557 0.9378199603 0 1.9749815218 -0.0594024946 -0.1412588125 0 1.0754143896 -1.771710002 -0.4567845078 0 0.8095803206 -1.739429177 0.4744775632 0 -0.0392384876 2.0274012588 -1.223080153 0 -0.6640049729 2.4006428136 -0.5944062838 0 2.06725475 0.8307745303 0.2496230267 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:-.9757,-.3676,-1.4512;.9083,.1338,1.6984;-1.4414,-.6021,-2.2575;-.4185,1.0982,-1.4112;.3112,-1.3346,-.9283;1.4379,1.3683,-.2733;-2.2007,-.262,.7945;-1.7905,-.3198,-.1458;.2986,-.4569,2.1778;-.5778,-.2891,1.7789;-2.6004,-1.1239,.9378;1.975,-.0594,-.1413;1.0754,-1.7717,-.4568;.8096,-1.7394,.4745;-.0392,2.0274,-1.2231;-.664,2.4006,-.5944;2.0673,.8308,.2496; 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/ CONF8 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 30 291.8661393845 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) -0.0151496466 0.000000 3.704207 0.000000 0.960237 4.659668 0.000000 1.568706 3.515723 2.157311 0.000000 1.692504 3.067916 2.318438 2.585399 0.000000 3.197859 2.385789 4.013770 2.194061 3.000662 0.000000 2.560211 3.261846 3.163331 3.145006 3.229192 4.127552 0.000000 1.539549 3.300102 2.158891 2.344020 2.461512 3.645321 1.027471 0.000000 3.847288 0.974951 4.766662 3.976631 3.227740 3.261465 2.863195 3.127669 0.000000 3.255454 1.547260 4.139614 3.482335 3.035139 3.319847 1.898266 2.275079 0.977442 0.000000 2.986493 3.804173 3.438847 3.900830 3.464718 4.897512 0.960874 1.573778 3.222850 2.344179 0.000000 3.243064 2.135280 4.055255 2.946438 2.239128 1.531060 4.283984 3.774469 2.889030 3.202588 4.819957 0.000000 2.677191 2.881596 3.308340 3.373300 0.998695 3.166156 3.818058 3.227701 3.045221 3.151117 3.984534 1.959789 0.000000 2.962649 2.239776 3.718110 3.621623 1.542712 3.257560 3.368503 3.026613 2.192578 2.393702 3.495973 2.135364 0.968999 0.000000 2.581704 3.608181 3.154481 1.021066 3.393047 1.875768 3.739429 3.120396 4.225169 3.829899 4.599976 3.095508 4.032729 4.217962 0.000000 2.914554 3.587217 3.519529 1.556820 3.874856 2.363659 3.373377 2.978452 4.096023 3.588138 4.303454 3.636126 4.522505 4.522628 0.961703 0.000000 3.686266 1.981894 4.544226 3.001451 3.026552 0.978988 4.439139 4.045053 2.916213 3.254115 5.107018 0.976585 2.873271 2.870235 2.835151 3.261388 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:1.1062,.965,1.0089;-1.0235,-1.293,-1.0128;1.6545,1.4752,1.6098;.2891,1.8155,-.0255;-.0114,-.1369,1.6426;-1.6503,.9739,-.6123;2.154,-.6247,-.7027;1.8186,.0395,.0058;-.346,-1.9931,-.9767;.5073,-1.5176,-1.01;2.6952,-1.2492,-.2124;-1.9244,-.062,.4813;-.7099,-.8299,1.8139;-.5108,-1.5131,1.1563;-.2641,2.2266,-.7788;.243,2.0169,-1.5685;-2.2011,.1874,-.4215; 1.6277224 1.5772109 1.2697721 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= 4.19D-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 -458.300233265239 -458.300233265 1 4.568493730874e+02 -1.678679043771e+03 4.716784476808e+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. PT432.500S Tue Jul 18 13:31:13 2023 -18.96525 -18.96118 -18.95601 -18.95546 -18.94913 -18.91370 -0.85771 -0.85012 -0.84498 -0.83587 -0.83305 -0.76624 -0.37702 -0.37063 -0.36680 -0.35873 -0.35457 -0.27708 -0.25427 -0.24464 -0.23678 -0.22837 -0.21152 -0.16632 -0.16301 -0.15831 -0.15008 -0.14579 -0.12140 -0.11908 0.14445 0.18021 0.19511 0.19954 0.23673 0.24058 0.25163 0.25502 0.26574 0.28222 0.29063 0.29692 0.30141 0.31314 0.32082 0.33044 0.33849 0.35776 0.35956 0.37096 0.37415 0.39383 0.39773 0.39857 0.40209 0.41358 0.42276 0.45698 0.46459 0.49087 0.50200 0.54564 0.55812 0.58352 0.59442 0.63924 0.66217 0.67297 0.68320 0.69348 0.73604 0.75435 0.75806 0.76547 0.78121 0.80913 1.06528 1.08010 1.10801 1.12033 1.13881 1.14323 1.15646 1.17194 1.17828 1.18116 1.18718 1.20791 1.22104 1.22994 1.24371 1.26569 1.27970 1.29737 1.39817 1.39999 1.40936 1.43406 1.45185 1.47116 1.49173 1.51581 1.52958 1.55887 1.57111 1.59346 1.61385 1.63730 1.64999 1.65833 1.67284 1.70108 1.72477 1.75139 1.77387 1.79672 1.82778 1.84468 1.89654 1.92414 1.94270 1.95288 2.13801 2.16584 2.21045 2.22953 2.26207 2.31321 2.37630 2.40899 2.46701 2.48745 2.58584 2.67977 2.70914 2.74727 2.76818 2.78569 2.82356 2.85024 2.87750 2.91092 2.92819 2.98951 3.17346 3.17405 3.24550 3.26067 3.26987 3.27526 3.28459 3.29063 3.30907 3.32267 3.32806 3.36617 3.39556 3.45336 3.45610 3.48820 3.49555 3.51092 3.54667 3.81267 3.86405 3.88226 3.93358 3.94587 4.04730 4.06058 4.07037 4.07525 4.08757 4.11239 5.15042 5.16470 5.17813 5.19248 5.22415 5.23841 5.25186 5.46691 5.51606 5.53363 5.55677 5.61535 5.73416 5.81682 5.82049 5.84559 5.86910 5.88918 50.03716 50.04886 50.05889 50.06493 50.08823 50.15838 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 -1.105456 0.361192 0.242802 0.426386 0.429731 0.408530 -0.733229 0.447644 -0.757826 0.405807 0.217289 0.326926 -0.724858 0.287556 -0.707845 0.225639 -0.750289 -1.00000 3.2146 0.4810 0.1179 3.2526 -55.5036 -58.7920 -52.7701 -1.1426 2.9434 -1.3998 0.1850 -3.1034 2.9184 -1.1426 2.9434 -1.3998 25.3932 -6.2960 -18.1020 15.4650 -7.2384 15.9535 6.6026 19.6452 14.0350 -3.4109 -614.3511 -644.5876 -365.4302 -11.1201 15.7772 -1.1583 -8.8409 23.6035 5.1638 -156.7882 -160.4043 -151.7248 3.3990 -4.3082 1.4316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF8 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3002333 RMSD=5.622e-09 Dipole=-1.2459446,-0.1473673,-0.2518525 Quadrupole=-0.6690607,2.1260976,-1.4570369,1.7246454,0.4153158,2.219593 PG=C01 [X(H11O6)] 0 -0.9756953741 -0.3676355962 -1.4512073339 0 0.9083490152 0.1337534834 1.6984169756 0 -1.44144484 -0.6021432831 -2.2575195793 0 -0.4184851808 1.0982273614 -1.4111827035 0 0.3111928816 -1.3345993467 -0.9282635209 0 1.4378902503 1.3682704323 -0.2732684845 0 -2.200654137 -0.2619598502 0.7944531697 0 -1.7904890408 -0.3198316952 -0.1458190233 0 0.2985775759 -0.4569022567 2.1778263904 0 -0.5778283419 -0.289112772 1.7788879708 0 -2.6004390074 -1.1238744557 0.9378199603 0 1.9749815218 -0.0594024946 -0.1412588125 0 1.0754143896 -1.771710002 -0.4567845078 0 0.8095803206 -1.739429177 0.4744775632 0 -0.0392384876 2.0274012588 -1.223080153 0 -0.6640049729 2.4006428136 -0.5944062838 0 2.06725475 0.8307745303 0.2496230267 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:-.9757,-.3676,-1.4512;.9083,.1338,1.6984;-1.4414,-.6021,-2.2575;-.4185,1.0982,-1.4112;.3112,-1.3346,-.9283;1.4379,1.3683,-.2733;-2.2007,-.262,.7945;-1.7905,-.3198,-.1458;.2986,-.4569,2.1778;-.5778,-.2891,1.7789;-2.6004,-1.1239,.9378;1.975,-.0594,-.1413;1.0754,-1.7717,-.4568;.8096,-1.7394,.4745;-.0392,2.0274,-1.2231;-.664,2.4006,-.5944;2.0673,.8308,.2496; 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/ CONF8 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 30 291.8661393845 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) -0.0151496466 0.000000 3.704207 0.000000 0.960237 4.659668 0.000000 1.568706 3.515723 2.157311 0.000000 1.692504 3.067916 2.318438 2.585399 0.000000 3.197859 2.385789 4.013770 2.194061 3.000662 0.000000 2.560211 3.261846 3.163331 3.145006 3.229192 4.127552 0.000000 1.539549 3.300102 2.158891 2.344020 2.461512 3.645321 1.027471 0.000000 3.847288 0.974951 4.766662 3.976631 3.227740 3.261465 2.863195 3.127669 0.000000 3.255454 1.547260 4.139614 3.482335 3.035139 3.319847 1.898266 2.275079 0.977442 0.000000 2.986493 3.804173 3.438847 3.900830 3.464718 4.897512 0.960874 1.573778 3.222850 2.344179 0.000000 3.243064 2.135280 4.055255 2.946438 2.239128 1.531060 4.283984 3.774469 2.889030 3.202588 4.819957 0.000000 2.677191 2.881596 3.308340 3.373300 0.998695 3.166156 3.818058 3.227701 3.045221 3.151117 3.984534 1.959789 0.000000 2.962649 2.239776 3.718110 3.621623 1.542712 3.257560 3.368503 3.026613 2.192578 2.393702 3.495973 2.135364 0.968999 0.000000 2.581704 3.608181 3.154481 1.021066 3.393047 1.875768 3.739429 3.120396 4.225169 3.829899 4.599976 3.095508 4.032729 4.217962 0.000000 2.914554 3.587217 3.519529 1.556820 3.874856 2.363659 3.373377 2.978452 4.096023 3.588138 4.303454 3.636126 4.522505 4.522628 0.961703 0.000000 3.686266 1.981894 4.544226 3.001451 3.026552 0.978988 4.439139 4.045053 2.916213 3.254115 5.107018 0.976585 2.873271 2.870235 2.835151 3.261388 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:1.1062,.965,1.0089;-1.0235,-1.293,-1.0128;1.6545,1.4752,1.6098;.2891,1.8155,-.0255;-.0114,-.1369,1.6426;-1.6503,.9739,-.6123;2.154,-.6247,-.7027;1.8186,.0395,.0058;-.346,-1.9931,-.9767;.5073,-1.5176,-1.01;2.6952,-1.2492,-.2124;-1.9244,-.062,.4813;-.7099,-.8299,1.8139;-.5108,-1.5131,1.1563;-.2641,2.2266,-.7788;.243,2.0169,-1.5685;-2.2011,.1874,-.4215; 1.6277224 1.5772109 1.2697721 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= 2.67D-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 -458.304171680042 -458.319444459921 -0.015272779879 -458.319591884502 -0.000147424581 -458.319728399707 -0.000136515205 -458.319750800447 -0.000022400740 -458.319751360687 -0.000000560240 -458.319751589013 -0.000000228327 -458.319751595753 -0.000000006740 -458.319751595797 -0.000000000044 -458.319751595870 -0.000000000072 -458.319751596 10 4.567828006427e+02 -1.678802908270e+03 4.718493662933e+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. PT828.700S Tue Jul 18 13:32:58 2023 -18.96254 -18.95931 -18.95449 -18.95378 -18.94731 -18.91042 -0.85389 -0.84619 -0.84133 -0.83224 -0.82944 -0.76230 -0.37270 -0.36714 -0.36331 -0.35544 -0.35102 -0.27407 -0.25303 -0.24361 -0.23615 -0.22768 -0.20983 -0.16448 -0.16146 -0.15698 -0.14896 -0.14446 -0.11841 -0.11605 0.14474 0.18025 0.19435 0.19834 0.23523 0.23855 0.25132 0.25471 0.26423 0.28188 0.28996 0.29548 0.30025 0.31097 0.31860 0.32740 0.33785 0.35670 0.35857 0.36866 0.37161 0.39113 0.39473 0.39490 0.40125 0.40952 0.42066 0.45396 0.45913 0.48339 0.48888 0.52626 0.54635 0.55631 0.57367 0.62336 0.63125 0.64887 0.65507 0.67235 0.67885 0.69893 0.70138 0.71210 0.72195 0.73692 0.75930 0.76715 0.77699 0.80390 0.81755 0.85272 0.85463 0.86323 0.89444 0.90113 0.91521 0.92752 0.96501 0.98077 1.00207 1.00621 1.02089 1.04413 1.05037 1.05587 1.06491 1.07664 1.08250 1.09621 1.10404 1.11194 1.11914 1.13498 1.14568 1.15699 1.16772 1.17762 1.19018 1.19744 1.20345 1.20951 1.21911 1.22527 1.23552 1.24675 1.27807 1.28939 1.30201 1.31356 1.32872 1.34840 1.37921 1.38563 1.39259 1.42526 1.43948 1.44834 1.48216 1.48651 1.50568 1.51921 1.56189 1.56899 1.58873 1.60316 1.63965 1.66362 1.67174 1.69089 1.72767 1.74452 1.75456 1.76670 1.77801 1.79571 1.81446 1.83469 1.85647 1.86977 1.98970 2.04472 2.07180 2.09330 2.11808 2.17471 2.21692 2.30674 2.32897 2.33566 2.41135 2.45895 2.57605 2.83218 2.85702 2.87614 2.89193 2.90648 2.96225 2.97633 2.99800 3.04281 3.06831 3.09863 3.25749 3.27452 3.28669 3.30931 3.32856 3.33368 3.37844 3.39228 3.40535 3.41786 3.46878 3.49013 3.52570 3.54177 3.56151 3.56561 3.57961 3.58948 3.59260 3.60847 3.61959 3.62968 3.66610 3.68283 3.71448 3.72697 3.74059 3.75503 3.81992 3.85881 3.97659 4.02720 4.06334 4.07902 4.10172 4.19372 4.20058 4.21292 4.24096 4.26307 4.27061 4.29241 4.32485 4.34495 4.38447 4.42465 4.43888 4.45800 4.49210 4.50548 4.51625 4.55210 4.80217 4.81583 4.86171 4.90385 4.90967 4.93796 5.03446 5.05134 5.06256 5.08957 5.09182 5.16453 5.17189 5.17725 5.19242 5.19926 5.26727 5.29340 5.31435 5.32255 5.33993 5.35563 5.36652 5.39357 5.40290 5.41766 5.42780 5.45289 5.46560 5.46742 5.47896 5.48766 5.51869 5.52338 5.52978 5.55015 5.57085 5.59262 5.61934 5.63890 5.65529 5.66827 5.70047 5.73352 5.74754 5.75854 5.76804 5.77339 5.78214 5.78996 5.80656 5.81705 5.83197 5.84904 5.86971 5.93836 5.99097 6.03283 6.06511 6.10113 6.97019 7.01410 7.10803 7.13212 7.14335 7.17509 7.17774 7.20768 7.22126 7.23068 7.31871 14.49898 14.51197 14.52344 14.52676 14.52788 14.53425 14.53693 14.54462 14.55207 14.56714 14.58788 14.59600 14.59846 14.60473 14.62323 14.62990 14.63587 14.70302 14.72274 14.81200 14.81744 14.85003 14.85735 14.88182 15.09106 15.17782 15.19770 15.23375 15.24552 15.25441 50.16926 50.18118 50.18829 50.19768 50.21110 50.28683 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 -1.089975 0.365152 0.184148 0.535748 0.474665 0.408214 -0.794960 0.559599 -0.777238 0.414990 0.193771 0.322272 -0.760628 0.277991 -0.781684 0.207516 -0.739582 -1.00000 2.8848 0.3851 0.0471 2.9108 -55.0898 -57.9307 -52.1895 -1.1237 2.6732 -1.3310 -0.0198 -2.8607 2.8805 -1.1237 2.6732 -1.3310 22.7474 -7.0230 -17.1972 14.1474 -7.3200 14.7069 6.0400 18.8031 13.1919 -3.1665 -610.6317 -632.8888 -361.6351 -10.5102 15.5261 -2.2329 -7.5504 20.9330 4.4602 -157.0240 -158.0682 -150.8430 2.9882 -3.6456 1.7716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF8 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197516 RMSD=3.710e-09 Dipole=-1.120989,-0.1262685,-0.1972888 Quadrupole=-0.7443557,2.0686714,-1.3243158,1.550686,0.3033036,2.0957314 PG=C01 [X(H11O6)] 0 -0.9756953741 -0.3676355962 -1.4512073339 0 0.9083490152 0.1337534834 1.6984169756 0 -1.44144484 -0.6021432831 -2.2575195793 0 -0.4184851808 1.0982273614 -1.4111827035 0 0.3111928816 -1.3345993467 -0.9282635209 0 1.4378902503 1.3682704323 -0.2732684845 0 -2.200654137 -0.2619598502 0.7944531697 0 -1.7904890408 -0.3198316952 -0.1458190233 0 0.2985775759 -0.4569022567 2.1778263904 0 -0.5778283419 -0.289112772 1.7788879708 0 -2.6004390074 -1.1238744557 0.9378199603 0 1.9749815218 -0.0594024946 -0.1412588125 0 1.0754143896 -1.771710002 -0.4567845078 0 0.8095803206 -1.739429177 0.4744775632 0 -0.0392384876 2.0274012588 -1.223080153 0 -0.6640049729 2.4006428136 -0.5944062838 0 2.06725475 0.8307745303 0.2496230267