Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization acidity/ CONF49 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.527,-.0427,-1.115;.899,.6284,-1.108;-.8569,.0154,-2.0162;-.9189,1.2574,-.1242;.2157,-1.4835,-.7907;1.022,-.5005,1.5592;-2.5864,-1.0192,.3131;-2.7205,-.3032,.9382;1.8024,1.0661,-.9822;1.5905,1.9986,-.8763;-1.8329,-.6989,-.2413;1.7702,.5661,.777;.6932,-2.3151,-.527;1.5539,-2.0061,-.2362;-1.0335,1.9653,.5606;-.3766,1.7266,1.2208;1.6092,.2499,1.6881; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187248/Gau-5398.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187248/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF49 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 9 9 12 13 15 2 3 4 5 11 9 15 13 17 8 11 10 12 17 14 16 1.576 0.9615 1.681 1.6531 1.7028 1.0117 0.9915 0.9945 0.9615 0.9599 0.9888 0.9621 1.8292 0.9777 0.9597 0.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 2 2 2 2 3 3 3 4 4 5 8 2 2 10 5 4 6 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 15 17 3 4 5 11 4 5 11 5 11 11 11 10 12 12 14 16 12 106.7914 83.0523 87.9247 148.8438 115.1961 113.002 103.9499 131.5465 79.4431 84.72 103.2951 103.6736 89.1745 98.9343 103.9877 102.5924 103.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 1 9 1 1 1 1 9 2 4 5 11 12 2 4 5 11 12 9 15 13 7 17 9 15 13 7 17 6 6 6 6 4 6 6 6 6 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.842 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 170.5697 175.2446 177.9497 172.0655 183.1665 178.5958 180.4774 175.7128 175.4191 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 3 4 5 3 3 4 4 5 5 11 11 2 3 4 11 2 3 5 11 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 8 8 8 8 10 12 10 12 10 12 10 12 14 14 14 14 16 16 16 16 6 6 48.5841 -119.6843 -6.5228 127.6663 83.4409 -178.4744 -30.2933 67.7914 -162.974 -64.8894 -86.0767 12.008 16.0888 123.2034 -62.2732 -133.8359 -59.519 -163.9497 20.8315 95.6596 25.6987 128.9212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 286.5591484138 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 45 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00064 0.00139 0.00211 0.00250 0.00368 0.00863 0.00975 0.01241 0.01414 0.01737 0.02121 0.02228 0.02452 0.02672 0.02722 0.03197 0.03776 0.04748 0.05365 0.05882 0.06329 0.07293 0.07674 0.08178 0.08860 0.09535 0.10988 0.14250 0.16083 0.16406 0.17659 0.18898 0.35541 0.45588 0.46844 0.48351 0.48660 0.51608 0.54824 0.55152 0.55345 0.55482 0.55701 0.56661 -2.85878895e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.08255 1.82158 3.29234 3.16790 3.17317 1.90667 1.86985 1.88615 1.82450 1.82208 1.88895 1.82295 3.38866 1.86103 1.82240 1.83825 1.82132 1.45596 1.42228 2.66270 2.21410 2.08978 1.79903 1.97924 1.39103 1.49317 1.82127 1.83751 1.65027 1.85211 1.82015 1.79070 1.82063 3.03324 2.94191 3.04538 3.13648 2.99803 3.11795 3.15957 3.12628 3.14286 3.14705 0.90272 -2.21662 -0.02276 1.98086 1.18396 3.05689 -1.02169 0.85124 -3.03718 -1.16425 -1.96541 -0.09247 0.26000 2.02587 -1.12074 -2.46636 -0.79082 -2.56663 0.56792 1.99313 0.97660 2.83471 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00010 -0.00000 -0.00010 -0.00003 0.00012 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00047 0.00005 -0.00013 -0.00017 -0.00008 -0.00006 -0.00030 0.00013 0.00010 -0.00017 -0.00001 -0.00000 -0.00002 -0.00044 -0.00002 -0.00002 -0.00001 -0.00012 0.00004 -0.00003 -0.00006 -0.00000 -0.00003 -0.00005 0.00006 -0.00000 0.00015 0.00129 0.00067 0.00062 0.00078 0.00052 0.00002 0.00056 0.00006 0.00039 -0.00010 -0.00009 -0.00058 0.00055 0.00102 0.00059 0.00057 -0.00012 -0.00078 -0.00028 -0.00046 0.00013 0.00007 -0.00004 0.00000 -0.00037 0.00029 -0.00025 -0.00000 0.00004 -0.00005 -0.00000 0.00000 0.00004 -0.00000 0.00008 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00012 -0.00005 -0.00003 0.00010 0.00004 -0.00007 0.00004 -0.00021 -0.00001 0.00003 0.00007 0.00011 -0.00003 -0.00004 0.00002 -0.00012 0.00002 -0.00006 0.00003 0.00001 -0.00007 -0.00001 0.00013 -0.00002 0.00009 0.00003 -0.00002 -0.00005 -0.00008 -0.00012 0.00001 -0.00008 0.00005 0.00000 0.00013 -0.00025 -0.00012 -0.00002 0.00003 -0.00003 -0.00002 -0.00009 -0.00008 0.00004 -0.00016 0.00016 0.00022 0.00006 -0.00000 -0.00047 0.00026 -0.00013 -0.00003 0.00005 -0.00004 -0.00000 -0.00000 0.00003 -0.00000 0.00006 -0.00000 0.00000 0.00003 0.00049 0.00001 -0.00001 -0.00022 -0.00011 0.00004 -0.00026 0.00006 0.00014 -0.00038 -0.00002 0.00003 0.00005 -0.00034 -0.00005 -0.00006 0.00001 -0.00024 0.00005 -0.00010 -0.00003 0.00001 -0.00010 -0.00006 0.00019 -0.00002 0.00024 0.00132 0.00065 0.00057 0.00070 0.00040 0.00003 0.00048 0.00011 0.00039 0.00003 -0.00033 -0.00070 0.00052 0.00105 0.00056 0.00055 -0.00021 -0.00086 -0.00024 -0.00063 0.00028 0.00029 3.08262 1.82157 3.29187 3.16816 3.17304 1.90664 1.86991 1.88611 1.82450 1.82207 1.88898 1.82295 3.38873 1.86102 1.82240 1.83827 1.82181 1.45597 1.42227 2.66248 2.21399 2.08982 1.79877 1.97929 1.39117 1.49279 1.82125 1.83753 1.65032 1.85177 1.82010 1.79064 1.82064 3.03300 2.94196 3.04528 3.13645 2.99804 3.11785 3.15950 3.12647 3.14284 3.14730 0.90404 -2.21597 -0.02219 1.98156 1.18436 3.05692 -1.02121 0.85135 -3.03679 -1.16423 -1.96574 -0.09318 0.26053 2.02692 -1.12018 -2.46582 -0.79103 -2.56750 0.56768 1.99250 0.97689 2.83500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001043 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.411448e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 9 9 12 13 15 2 3 4 5 11 9 15 13 17 8 11 10 12 17 14 16 1.6312 0.9639 1.7422 1.6764 1.6792 1.009 0.9895 0.9981 0.9655 0.9642 0.9996 0.9647 1.7932 0.9848 0.9644 0.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 2 2 2 2 3 3 3 4 4 5 8 2 2 10 5 4 6 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 15 17 3 4 5 11 4 5 11 5 11 11 11 10 12 12 14 16 12 104.354 83.4202 81.4906 152.5617 126.8583 119.7354 103.0768 113.4018 79.6999 85.5526 104.3509 105.2813 94.5532 106.118 104.2869 102.5995 104.3146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A18 A19 A20 A21 A22 A23 A24 A25 A26 1 1 1 1 9 1 1 1 1 2 4 5 11 12 2 4 5 11 9 15 13 7 17 9 15 13 7 6 6 6 6 4 6 6 6 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.7916 -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 = 0.0 168.5588 174.4875 179.7071 171.7743 178.6456 181.03 179.1225 180.0729 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2 3 4 5 3 3 4 4 5 5 11 11 2 3 4 11 2 3 5 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 8 8 8 8 10 12 10 12 10 12 10 12 14 14 14 14 16 16 16 16 6 51.7223 -127.003 -1.3041 113.4951 67.8357 175.1468 -58.5386 48.7725 -174.0179 -66.7068 -112.6094 -5.2983 14.897 116.0741 -64.2138 -141.3123 -45.3104 -147.0573 32.5396 114.198 55.9552 -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) -0.0150917614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.527,-.0427,-1.115;.899,.6284,-1.108;-.8569,.0154,-2.0162;-.9189,1.2574,-.1242;.2157,-1.4835,-.7907;1.022,-.5005,1.5592;-2.5864,-1.0192,.3131;-2.7205,-.3032,.9382;1.8024,1.0661,-.9822;1.5905,1.9986,-.8764;-1.8329,-.6989,-.2413;1.7702,.5661,.777;.6932,-2.3151,-.527;1.5539,-2.0061,-.2362;-1.0335,1.9653,.5606;-.3766,1.7266,1.2208;1.6092,.2499,1.6881; 0.000000 1.575967 0.000000 0.961501 2.069701 0.000000 1.680987 2.160668 2.264146 0.000000 1.653086 2.242249 2.213452 3.040458 0.000000 3.124178 2.898913 4.071932 3.113128 2.671796 0.000000 2.689707 4.108797 3.080218 2.855681 3.047241 3.852643 0.000000 3.015834 4.260956 3.507622 2.609608 3.606021 3.798883 0.959870 0.000000 2.583216 1.011742 3.040563 2.859799 3.009159 3.085797 5.028743 5.100976 0.000000 2.950842 1.552217 3.349930 2.722581 3.744670 3.535635 5.288560 5.213075 0.962066 0.000000 1.702822 3.158528 2.147904 2.162513 2.261465 3.381134 0.988783 1.528255 4.108527 4.404535 0.000000 3.037619 2.077536 3.873884 2.919172 3.012434 1.519597 4.659230 4.576940 1.829169 2.195000 3.952165 0.000000 2.645444 3.007320 3.170493 3.940094 0.994518 2.784493 3.625058 4.224702 3.587517 4.419863 3.012477 3.340877 0.000000 2.992863 2.851202 3.614857 4.096094 1.539928 2.402720 4.291610 4.748652 3.171235 4.055672 3.630338 2.772915 0.959653 0.000000 2.663865 2.882030 3.236219 0.991500 3.909057 3.361984 3.373458 2.852182 3.351273 2.991889 2.894857 3.140963 4.741985 4.806399 0.000000 2.934122 2.873452 3.692887 1.524231 3.834270 2.651524 3.639603 3.113530 3.168215 2.888216 3.184616 2.480440 4.531527 4.447740 0.961520 0.000000 3.536396 2.909589 4.456308 3.269690 3.330300 0.961542 4.593995 4.428912 2.798883 3.103926 4.058476 0.977691 3.510729 2.965685 3.346332 2.518390 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:.5362,.1336,-1.0798;-1.0328,-.001,-1.1413;.846,.1887,-1.9883;.4406,-1.4218,-.4493;.3215,1.6156,-.3796;-.822,.421,1.719;2.7736,-.0142,.4056;2.6425,-.8626,.835;-2.0338,-.1272,-1.0655;-2.1543,-1.0728,-1.1955;1.9683,.0813,-.1601;-1.8714,-.1094,.7564;.1499,2.4688,.1018;-.7706,2.4054,.3653;.2926,-2.2707,.041;-.258,-1.9933,.7789;-1.6322,-.0966,1.7043; 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0.000000 1.631218 0.000000 0.963936 2.090377 0.000000 1.742229 2.246092 2.445255 0.000000 1.676379 2.159132 2.311364 2.857557 0.000000 3.679177 3.172627 4.605758 3.258390 3.024595 0.000000 2.678747 4.193485 3.046735 2.921816 3.045710 4.680581 0.000000 3.062797 4.427841 3.556383 2.718674 3.558557 4.556450 0.964201 0.000000 2.636355 1.008966 3.055183 2.970832 2.859254 3.145683 5.136232 5.312082 0.000000 3.073955 1.568961 3.370098 3.088411 3.675006 3.746739 5.586132 5.670425 0.964664 0.000000 1.679168 3.215960 2.116890 2.192894 2.278879 4.138727 0.999588 1.551333 4.178519 4.627482 0.000000 3.214284 2.126229 4.004099 2.847610 3.033013 1.540192 5.015316 4.958870 1.793203 2.259783 4.238121 0.000000 2.671524 2.895874 3.283033 3.682910 0.998109 2.938761 3.629303 4.134231 3.369265 4.278576 3.042208 3.270540 0.000000 3.025328 2.713176 3.698547 3.808747 1.549617 2.396290 4.361947 4.736991 2.900825 3.846280 3.698776 2.638690 0.964374 0.000000 2.719042 2.959347 3.428458 0.989483 3.636813 3.222080 3.470341 3.004355 3.470541 3.462575 2.938678 2.932999 4.342343 4.358156 0.000000 2.976953 2.825574 3.811630 1.531424 3.495877 2.365488 3.938007 3.528060 3.122174 3.218069 3.370698 2.152184 4.036867 3.869849 0.972759 0.000000 3.774258 2.982168 4.655640 3.107857 3.480937 0.965485 5.099787 4.904691 2.771458 3.169097 4.467897 0.984812 3.588062 2.987460 2.938568 1.998722 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:.7464,.3187,-1.0676;-.8736,.4142,-1.2325;1.0898,.5691,-1.9328;.3936,-1.2938,-.51;.4493,1.501,.083;-1.4638,-.0343,1.8524;2.9639,-.1975,.3437;2.8186,-1.0813,.7007;-1.8804,.48,-1.2229;-2.1862,-.2134,-1.8197;2.1382,-.0052,-.1857;-2.0505,-.1799,.4357;.2259,2.1368,.8193;-.7285,2.0502,.9271;.0989,-2.1165,-.0461;-.6312,-1.796,.5112;-2.0243,-.6128,1.3199; 1.8951461 1.2746412 1.0766347 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= 4.01D-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 -1.09862834e+00 -8.75139645e-01 -4.40243005e-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 -0.002191665 -0.001814725 -0.000614658 -0.001114556 -0.000666231 0.000126042 -0.000997095 0.000241129 -0.002689241 0.000780837 -0.002415023 -0.002573009 -0.002087352 0.003786779 -0.000817018 -0.002539466 -0.003481731 0.000351205 -0.003227793 -0.005005459 0.000254376 -0.001565074 0.003082500 0.003418072 0.002706015 -0.000986278 0.000224005 0.000739118 0.003291035 -0.000239720 0.004488694 0.001847022 -0.003121561 0.000662721 0.001459039 -0.003340064 -0.001428260 -0.005266526 -0.000174363 0.004497392 0.000898037 0.001781032 -0.003615960 0.003663817 0.000479830 0.003308220 -0.000254743 0.003624465 0.001584221 0.001621362 0.003310607 0.005266526 0.002491350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.398727298080 -458.398727961474 -0.000000663395 -458.398727966892 -0.000000005418 -458.398727967299 -0.000000000407 -458.398727967942 -0.000000000643 -458.398727967952 -0.000000000010 -458.398727968 6 4.568265593993e+02 -1.665660512758e+03 4.650300261289e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16515.800S Tue Jul 18 13:48:31 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 -1.140067 0.438949 0.284687 0.400140 0.417805 0.297429 -0.755938 0.308367 -0.774024 0.304533 0.420934 0.379207 -0.749280 0.298725 -0.743027 0.304188 -0.692629 -1.00000 -19.11647 -19.10942 -19.10233 -19.10148 -19.09771 -19.05870 -1.00907 -0.99279 -0.98944 -0.98695 -0.98324 -0.91133 -0.52390 -0.51824 -0.51446 -0.50657 -0.50027 -0.42221 -0.40767 -0.38972 -0.38781 -0.37960 -0.36336 -0.31651 -0.31164 -0.30883 -0.30390 -0.30227 -0.26940 -0.26858 0.01296 0.05332 0.06436 0.07207 0.09560 0.11049 0.12232 0.12674 0.13269 0.15396 0.16271 0.16882 0.16891 0.17370 0.17697 0.18829 0.20824 0.21585 0.22220 0.23202 0.23503 0.24081 0.24872 0.24878 0.26180 0.27901 0.28885 0.30252 0.30667 0.32035 0.34424 0.34939 0.39793 0.43333 0.47337 0.52713 0.53111 0.53987 0.54573 0.55626 0.57607 0.59368 0.60840 0.62314 0.64521 0.66440 0.93585 0.95172 0.96411 0.97090 0.98218 0.98948 1.00877 1.01984 1.02998 1.05144 1.05254 1.06681 1.08822 1.08957 1.10309 1.11352 1.15525 1.22947 1.24171 1.24368 1.26996 1.29397 1.30276 1.31553 1.32661 1.34084 1.36284 1.38630 1.42273 1.44332 1.45407 1.48872 1.52314 1.52464 1.52726 1.56805 1.57390 1.59599 1.62875 1.64911 1.66293 1.70652 1.72327 1.73892 1.78887 1.81156 1.88948 2.03632 2.06775 2.07341 2.08111 2.11193 2.23590 2.32752 2.34717 2.46928 2.49871 2.52616 2.54495 2.56718 2.60358 2.63021 2.70018 2.72993 2.74262 2.77816 2.81563 2.82347 2.88445 3.06298 3.09977 3.10496 3.11688 3.12959 3.13599 3.14400 3.14727 3.15495 3.16438 3.19519 3.23059 3.23757 3.30466 3.32877 3.33833 3.34299 3.38604 3.67182 3.70058 3.71862 3.74130 3.77653 3.89230 3.90095 3.91858 3.94434 3.96740 3.97483 4.96623 4.97294 4.98601 5.01833 5.04314 5.13248 5.23413 5.32909 5.34635 5.36398 5.39319 5.42203 5.63374 5.63950 5.67610 5.68564 5.69914 5.74090 49.87334 49.89899 49.90545 49.91223 49.93883 50.03631 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 -1.142593 0.427145 0.292985 0.367308 0.415401 0.298702 -0.763475 0.306984 -0.769327 0.308064 0.424288 0.397313 -0.747290 0.302258 -0.762290 0.350871 -0.706345 -1.00000 -1.73614618e+00 -1.89588672e-01 -7.67564561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4128 -0.4819 -1.9510 4.8489 -67.6145 -64.7325 -41.0540 -5.3928 -0.1917 -0.8122 -9.8142 -6.9322 16.7463 -5.3928 -0.1917 -0.8122 -42.7575 3.6698 -11.7258 -4.1436 -10.5040 -17.9998 -0.4816 -3.3897 -4.3525 -22.1863 -1037.9072 -609.0210 -238.2616 -28.4711 32.3888 -22.6672 -26.2155 2.4281 1.4904 -196.1100 -178.0996 -134.3669 14.9164 -9.4946 -4.9664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.398728 7.661E-9 7.664E-6 -4.0791151,-4.133157,8.2122721,-3.5491179,-0.897822,-8.3597482 C01 [X(H11O6)] 1.478305 1.1557558 -0.3437229 0.000005182 0.000016341 0.000000774 0.000006404 0.000009532 0.000001855 -0.000001586 -0.000000155 -0.000000745 0.000001793 -0.000013685 -0.000014113 0.000009276 -0.000013867 0.000009521 -0.000004445 0.000003009 0.000004990 -0.000004965 -0.000010596 -0.000005502 -0.000001406 -0.000005181 -0.000011339 -0.000003201 0.000002408 0.000004240 0.000001216 0.000002748 0.000009468 0.000016350 -0.000000629 -0.000017687 -0.000004686 0.000001948 0.000015055 -0.000002093 0.000001594 -0.000004927 0.000003594 0.000009029 0.000003311 -0.000013471 0.000005944 0.000002843 -0.000000802 -0.000006222 0.000001748 -0.000007160 -0.000002218 0.000000507 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:-.6589,.006,-1.1955;.8598,.6004,-1.1634;-.9335,.1016,-2.1146;-.9179,1.1457,.0965;.1411,-1.3838,-.7071;1.4253,-.3247,1.8182;-2.8111,-1.0765,-.0243;-2.9941,-.4943,.7221;1.8131,.9103,-1.0488;1.7911,1.8625,-1.2018;-2.0099,-.6716,-.4639;1.8208,.6921,.7311;.6373,-2.165,-.3332;1.49,-1.8007,-.0684;-.9331,1.682,.9279;-.1025,1.4229,1.3628;1.686,.5976,1.7021; Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization acidity/ CONF49 water EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.6589,.006,-1.1955;.8598,.6004,-1.1634;-.9335,.1016,-2.1146;-.9179,1.1457,.0965;.1411,-1.3838,-.7071;1.4253,-.3247,1.8182;-2.8111,-1.0765,-.0243;-2.9941,-.4943,.7221;1.8131,.9103,-1.0488;1.7911,1.8625,-1.2018;-2.0099,-.6716,-.4639;1.8208,.6921,.7311;.6373,-2.165,-.3332;1.49,-1.8007,-.0684;-.9331,1.682,.9279;-.1025,1.4229,1.3628;1.686,.5976,1.7021; Optimization acidity/ CONF49 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF49/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 9 9 12 13 15 2 3 4 5 11 9 15 13 17 8 11 10 12 17 14 16 1.6312 0.9639 1.7422 1.6764 1.6792 1.009 0.9895 0.9981 0.9655 0.9642 0.9996 0.9647 1.7932 0.9848 0.9644 0.9728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 2 2 2 2 3 3 3 4 4 5 8 2 2 10 5 4 6 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 15 17 3 4 5 11 4 5 11 5 11 11 11 10 12 12 14 16 12 104.354 83.4202 81.4906 152.5617 126.8583 119.7354 103.0768 113.4018 79.6999 85.5526 104.3509 105.2813 94.5532 106.118 104.2869 102.5995 104.3146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 1 9 1 1 1 1 9 2 4 5 11 12 2 4 5 11 12 9 15 13 7 17 9 15 13 7 17 6 6 6 6 4 6 6 6 6 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.7916 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 168.5588 174.4875 179.7071 171.7743 178.6456 181.03 179.1225 180.0729 180.3129 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 3 4 5 3 3 4 4 5 5 11 11 2 3 4 11 2 3 5 11 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 8 8 8 8 10 12 10 12 10 12 10 12 14 14 14 14 16 16 16 16 6 6 51.7223 -127.003 -1.3041 113.4951 67.8357 175.1468 -58.5386 48.7725 -174.0179 -66.7068 -112.6094 -5.2983 14.897 116.0741 -64.2138 -141.3123 -45.3104 -147.0573 32.5396 114.198 55.9552 162.4167 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. 0.00021 0.00054 0.00080 0.00171 0.00200 0.00251 0.00364 0.00447 0.00777 0.00857 0.01166 0.01194 0.01287 0.01563 0.01606 0.01750 0.02098 0.02107 0.02399 0.02447 0.02547 0.02706 0.02929 0.03234 0.03817 0.04920 0.05584 0.08258 0.09552 0.12832 0.12870 0.14192 0.17051 0.33047 0.41263 0.41970 0.43480 0.44946 0.46357 0.50058 0.52601 0.52684 0.52760 0.52937 0.52971 Angle between quadratic step and forces= 71.27 degrees. 1 2 0.00076310 0.00000085 0.00000053 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.08255 1.82158 3.29234 3.16790 3.17317 1.90667 1.86985 1.88615 1.82450 1.82208 1.88895 1.82295 3.38866 1.86103 1.82240 1.83825 1.82132 1.45596 1.42228 2.66270 2.21410 2.08978 1.79903 1.97924 1.39103 1.49317 1.82127 1.83751 1.65027 1.85211 1.82015 1.79070 1.82063 3.03324 2.94191 3.04538 3.13648 2.99803 3.11795 3.15957 3.12628 3.14286 3.14705 0.90272 -2.21662 -0.02276 1.98086 1.18396 3.05689 -1.02169 0.85124 -3.03718 -1.16425 -1.96541 -0.09247 0.26000 2.02587 -1.12074 -2.46636 -0.79082 -2.56663 0.56792 1.99313 0.97660 2.83471 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00000 -0.00113 0.00105 -0.00020 -0.00001 0.00013 -0.00016 -0.00001 0.00000 0.00005 -0.00000 0.00028 -0.00003 0.00001 0.00001 0.00073 0.00030 -0.00003 -0.00030 -0.00058 0.00068 -0.00041 -0.00011 0.00042 -0.00115 -0.00002 0.00002 0.00013 -0.00020 -0.00012 -0.00003 0.00007 -0.00031 0.00029 -0.00029 0.00003 0.00008 -0.00009 -0.00015 0.00038 -0.00017 0.00035 0.00304 0.00130 0.00079 0.00087 -0.00060 -0.00080 -0.00011 -0.00032 0.00004 -0.00017 -0.00236 -0.00257 0.00122 0.00192 0.00094 0.00087 0.00015 -0.00104 0.00023 -0.00086 0.00060 0.00065 -0.00009 -0.00000 -0.00113 0.00105 -0.00020 -0.00001 0.00013 -0.00016 -0.00001 0.00000 0.00005 -0.00000 0.00028 -0.00003 0.00001 0.00001 0.00073 0.00030 -0.00003 -0.00030 -0.00058 0.00068 -0.00041 -0.00011 0.00042 -0.00115 -0.00002 0.00002 0.00013 -0.00020 -0.00012 -0.00003 0.00007 -0.00031 0.00029 -0.00029 0.00003 0.00008 -0.00009 -0.00015 0.00038 -0.00017 0.00035 0.00304 0.00130 0.00079 0.00087 -0.00060 -0.00080 -0.00011 -0.00032 0.00004 -0.00017 -0.00236 -0.00257 0.00122 0.00192 0.00094 0.00087 0.00015 -0.00104 0.00023 -0.00086 0.00060 0.00065 3.08246 1.82157 3.29120 3.16895 3.17296 1.90666 1.86998 1.88600 1.82449 1.82208 1.88900 1.82295 3.38894 1.86100 1.82241 1.83826 1.82205 1.45626 1.42225 2.66240 2.21352 2.09045 1.79862 1.97913 1.39144 1.49203 1.82124 1.83753 1.65040 1.85191 1.82003 1.79067 1.82070 3.03293 2.94220 3.04509 3.13651 2.99811 3.11787 3.15942 3.12666 3.14270 3.14741 0.90577 -2.21532 -0.02197 1.98173 1.18336 3.05608 -1.02181 0.85092 -3.03715 -1.16442 -1.96777 -0.09505 0.26122 2.02780 -1.11981 -2.46549 -0.79066 -2.56767 0.56816 1.99227 0.97720 2.83536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.002291 0.000763 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.428249e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 285.4137365595 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) -0.0147596450 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.631218 0.000000 0.963936 2.090377 0.000000 1.742229 2.246092 2.445255 0.000000 1.676379 2.159132 2.311364 2.857557 0.000000 3.679177 3.172627 4.605758 3.258390 3.024595 0.000000 2.678747 4.193485 3.046735 2.921816 3.045710 4.680581 0.000000 3.062797 4.427841 3.556383 2.718674 3.558557 4.556450 0.964201 0.000000 2.636355 1.008966 3.055183 2.970832 2.859254 3.145683 5.136232 5.312082 0.000000 3.073955 1.568961 3.370098 3.088411 3.675006 3.746739 5.586132 5.670425 0.964664 0.000000 1.679168 3.215960 2.116890 2.192894 2.278879 4.138727 0.999588 1.551333 4.178519 4.627482 0.000000 3.214284 2.126229 4.004099 2.847610 3.033013 1.540192 5.015316 4.958870 1.793203 2.259783 4.238121 0.000000 2.671524 2.895874 3.283033 3.682910 0.998109 2.938761 3.629303 4.134231 3.369265 4.278576 3.042208 3.270540 0.000000 3.025328 2.713176 3.698547 3.808747 1.549617 2.396290 4.361947 4.736991 2.900825 3.846280 3.698776 2.638690 0.964374 0.000000 2.719042 2.959347 3.428458 0.989483 3.636813 3.222080 3.470341 3.004355 3.470541 3.462575 2.938678 2.932999 4.342343 4.358156 0.000000 2.976953 2.825574 3.811630 1.531424 3.495877 2.365488 3.938007 3.528060 3.122174 3.218069 3.370698 2.152184 4.036867 3.869849 0.972759 0.000000 3.774258 2.982168 4.655640 3.107857 3.480937 0.965485 5.099787 4.904691 2.771458 3.169097 4.467897 0.984812 3.588062 2.987460 2.938568 1.998722 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:.7464,.3187,-1.0676;-.8736,.4142,-1.2325;1.0898,.5691,-1.9328;.3936,-1.2938,-.51;.4493,1.501,.083;-1.4638,-.0343,1.8524;2.9639,-.1975,.3437;2.8186,-1.0813,.7007;-1.8804,.48,-1.2229;-2.1862,-.2134,-1.8197;2.1382,-.0052,-.1857;-2.0505,-.1799,.4357;.2259,2.1368,.8193;-.7285,2.0502,.9271;.0989,-2.1165,-.0461;-.6312,-1.796,.5112;-2.0243,-.6128,1.3199; 1.8951461 1.2746412 1.0766347 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= 4.01D-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 -458.398727967946 -458.398727968 1 4.568265596246e+02 -1.665660518681e+03 4.650300318273e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5165 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343770. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 2.98D+01 1.18D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.36D+00 1.69D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.90D-02 1.90D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 6.15D-05 9.10D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.31D-07 4.80D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.88D-10 2.18D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.48D-13 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.042 -1.282 68.613 0.547 -0.332 71.173 65.887 -0.308 62.668 0.062 -0.372 65.333 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2102.300S Tue Jul 18 13:52:56 2023 -19.11647 -19.10942 -19.10233 -19.10148 -19.09771 -19.05870 -1.00907 -0.99279 -0.98944 -0.98695 -0.98324 -0.91133 -0.52390 -0.51824 -0.51446 -0.50657 -0.50027 -0.42221 -0.40767 -0.38972 -0.38781 -0.37960 -0.36336 -0.31651 -0.31164 -0.30883 -0.30390 -0.30227 -0.26940 -0.26858 0.01296 0.05332 0.06436 0.07207 0.09560 0.11049 0.12232 0.12674 0.13269 0.15396 0.16271 0.16882 0.16891 0.17370 0.17697 0.18829 0.20824 0.21585 0.22220 0.23202 0.23503 0.24081 0.24872 0.24878 0.26180 0.27901 0.28885 0.30252 0.30667 0.32035 0.34424 0.34939 0.39793 0.43333 0.47337 0.52713 0.53111 0.53987 0.54573 0.55626 0.57607 0.59368 0.60840 0.62314 0.64521 0.66440 0.93585 0.95172 0.96411 0.97090 0.98218 0.98948 1.00877 1.01984 1.02998 1.05144 1.05254 1.06681 1.08822 1.08957 1.10309 1.11352 1.15525 1.22947 1.24171 1.24368 1.26996 1.29397 1.30276 1.31553 1.32661 1.34084 1.36284 1.38630 1.42273 1.44332 1.45407 1.48872 1.52314 1.52464 1.52726 1.56805 1.57390 1.59599 1.62875 1.64911 1.66293 1.70652 1.72327 1.73892 1.78887 1.81156 1.88948 2.03632 2.06775 2.07341 2.08111 2.11193 2.23590 2.32752 2.34717 2.46928 2.49871 2.52616 2.54495 2.56718 2.60358 2.63021 2.70018 2.72993 2.74262 2.77816 2.81563 2.82347 2.88445 3.06298 3.09977 3.10496 3.11688 3.12959 3.13599 3.14400 3.14727 3.15495 3.16438 3.19519 3.23059 3.23757 3.30466 3.32877 3.33833 3.34299 3.38604 3.67182 3.70058 3.71862 3.74130 3.77653 3.89230 3.90095 3.91858 3.94434 3.96740 3.97483 4.96623 4.97294 4.98601 5.01833 5.04314 5.13248 5.23413 5.32909 5.34635 5.36398 5.39319 5.42203 5.63374 5.63950 5.67610 5.68564 5.69914 5.74090 49.87334 49.89899 49.90545 49.91223 49.93883 50.03631 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 -1.142593 0.427145 0.292985 0.367308 0.415401 0.298702 -0.763475 0.306984 -0.769327 0.308064 0.424288 0.397313 -0.747290 0.302258 -0.762290 0.350871 -0.706344 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.849608 -0.032202 -0.034119 -0.029630 -0.044111 -0.010330 -1.00000 -1.73614616e+00 -1.89588644e-01 -7.67564582e-01 7.20419824e+01 -1.28243207e+00 6.86133637e+01 5.47412965e-01 -3.31621974e-01 7.11731286e+01 -12.6797 -0.0005 0.0004 0.0013 3.8794 9.3212 27.4405 41.4488 55.0971 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 27.2109 39.6482 54.6967 69.5812 76.5748 93.2885 138.0565 164.5676 175.7596 183.8719 218.6200 227.7990 240.6387 264.2621 289.8689 292.2546 362.1190 422.4157 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0.139528 19 0.111800e+01 0.048443 0.111544 20 0.110243e+01 0.042349 0.097513 21 0.109346e+01 0.038804 0.089348 22 0.109119e+01 0.037899 0.087266 23 0.107654e+01 0.032031 0.073755 24 0.107165e+01 0.030054 0.069201 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.538169e+06 5.730918 13.195928 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4128 -0.4819 -1.9510 4.8489 -67.6145 -64.7325 -41.0540 -5.3928 -0.1917 -0.8122 -9.8142 -6.9322 16.7463 -5.3928 -0.1917 -0.8122 -42.7575 3.6698 -11.7258 -4.1436 -10.5040 -17.9998 -0.4816 -3.3897 -4.3525 -22.1863 -1037.9073 -609.0210 -238.2616 -28.4711 32.3888 -22.6672 -26.2155 2.4281 1.4904 -196.1100 -178.0996 -134.3669 14.9164 -9.4946 -4.9664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.398728 9.483E-10 7.664E-6 0.1306917 0.1460583 -458.2526696 -458.2517255 -458.3105287 -4.0791153,-4.133157,8.2122723,-3.5491174,-0.8978216,-8.3597482 C01 [X(H11O6)] 1.478305 1.1557558 -0.3437229 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0.000004239 0.000001216 0.000002754 0.000009468 0.000016340 -0.000000635 -0.000017679 -0.000004688 0.000001947 0.000015061 -0.000002095 0.000001591 -0.000004923 0.000003597 0.000009030 0.000003313 -0.000013476 0.000005948 0.000002845 -0.000000795 -0.000006224 0.000001751 -0.000007162 -0.000002226 0.000000503 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:-.6589,.006,-1.1955;.8598,.6004,-1.1634;-.9335,.1016,-2.1146;-.9179,1.1457,.0965;.1411,-1.3838,-.7071;1.4253,-.3247,1.8182;-2.8111,-1.0765,-.0243;-2.9941,-.4943,.7221;1.8131,.9103,-1.0488;1.7911,1.8625,-1.2018;-2.0099,-.6716,-.4639;1.8208,.6921,.7311;.6373,-2.165,-.3332;1.49,-1.8007,-.0684;-.9331,1.682,.9279;-.1025,1.4229,1.3628;1.686,.5976,1.7021; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.6589,.006,-1.1955;.8598,.6004,-1.1634;-.9335,.1016,-2.1146;-.9179,1.1457,.0965;.1411,-1.3838,-.7071;1.4253,-.3247,1.8182;-2.8111,-1.0765,-.0243;-2.9941,-.4943,.7221;1.8131,.9103,-1.0488;1.7911,1.8625,-1.2018;-2.0099,-.6716,-.4639;1.8208,.6921,.7311;.6373,-2.165,-.3332;1.49,-1.8007,-.0684;-.9331,1.682,.9279;-.1025,1.4229,1.3628;1.686,.5976,1.7021; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF49 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 285.4137365595 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) -0.0147596450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.631218 0.000000 0.963936 2.090377 0.000000 1.742229 2.246092 2.445255 0.000000 1.676379 2.159132 2.311364 2.857557 0.000000 3.679177 3.172627 4.605758 3.258390 3.024595 0.000000 2.678747 4.193485 3.046735 2.921816 3.045710 4.680581 0.000000 3.062797 4.427841 3.556383 2.718674 3.558557 4.556450 0.964201 0.000000 2.636355 1.008966 3.055183 2.970832 2.859254 3.145683 5.136232 5.312082 0.000000 3.073955 1.568961 3.370098 3.088411 3.675006 3.746739 5.586132 5.670425 0.964664 0.000000 1.679168 3.215960 2.116890 2.192894 2.278879 4.138727 0.999588 1.551333 4.178519 4.627482 0.000000 3.214284 2.126229 4.004099 2.847610 3.033013 1.540192 5.015316 4.958870 1.793203 2.259783 4.238121 0.000000 2.671524 2.895874 3.283033 3.682910 0.998109 2.938761 3.629303 4.134231 3.369265 4.278576 3.042208 3.270540 0.000000 3.025328 2.713176 3.698547 3.808747 1.549617 2.396290 4.361947 4.736991 2.900825 3.846280 3.698776 2.638690 0.964374 0.000000 2.719042 2.959347 3.428458 0.989483 3.636813 3.222080 3.470341 3.004355 3.470541 3.462575 2.938678 2.932999 4.342343 4.358156 0.000000 2.976953 2.825574 3.811630 1.531424 3.495877 2.365488 3.938007 3.528060 3.122174 3.218069 3.370698 2.152184 4.036867 3.869849 0.972759 0.000000 3.774258 2.982168 4.655640 3.107857 3.480937 0.965485 5.099787 4.904691 2.771458 3.169097 4.467897 0.984812 3.588062 2.987460 2.938568 1.998722 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:.7464,.3187,-1.0676;-.8736,.4142,-1.2325;1.0898,.5691,-1.9328;.3936,-1.2938,-.51;.4493,1.501,.083;-1.4638,-.0343,1.8524;2.9639,-.1975,.3437;2.8186,-1.0813,.7007;-1.8804,.48,-1.2229;-2.1862,-.2134,-1.8197;2.1382,-.0052,-.1857;-2.0505,-.1799,.4357;.2259,2.1368,.8193;-.7285,2.0502,.9271;.0989,-2.1165,-.0461;-.6312,-1.796,.5112;-2.0243,-.6128,1.3199; 1.8951461 1.2746412 1.0766347 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= 4.01D-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 -458.398727967955 -458.398727968 1 4.568265593153e+02 -1.665660518632e+03 4.650300320868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT58.100S Tue Jul 18 13:53:04 2023 -19.11647 -19.10942 -19.10233 -19.10148 -19.09771 -19.05870 -1.00907 -0.99279 -0.98944 -0.98695 -0.98324 -0.91133 -0.52390 -0.51824 -0.51446 -0.50657 -0.50027 -0.42221 -0.40767 -0.38972 -0.38781 -0.37960 -0.36336 -0.31651 -0.31164 -0.30883 -0.30390 -0.30227 -0.26940 -0.26858 0.01296 0.05332 0.06436 0.07207 0.09560 0.11049 0.12232 0.12674 0.13269 0.15396 0.16271 0.16882 0.16891 0.17370 0.17697 0.18829 0.20824 0.21585 0.22220 0.23202 0.23503 0.24081 0.24872 0.24878 0.26180 0.27901 0.28885 0.30252 0.30667 0.32035 0.34424 0.34939 0.39793 0.43333 0.47337 0.52713 0.53111 0.53987 0.54573 0.55626 0.57607 0.59368 0.60840 0.62314 0.64521 0.66440 0.93585 0.95172 0.96411 0.97090 0.98218 0.98948 1.00877 1.01984 1.02998 1.05144 1.05254 1.06681 1.08822 1.08957 1.10309 1.11352 1.15525 1.22947 1.24171 1.24368 1.26996 1.29397 1.30276 1.31553 1.32661 1.34084 1.36284 1.38630 1.42273 1.44332 1.45407 1.48872 1.52314 1.52464 1.52726 1.56805 1.57390 1.59599 1.62875 1.64911 1.66293 1.70652 1.72327 1.73892 1.78887 1.81156 1.88948 2.03632 2.06775 2.07341 2.08111 2.11193 2.23590 2.32752 2.34717 2.46928 2.49871 2.52616 2.54495 2.56718 2.60358 2.63021 2.70018 2.72993 2.74262 2.77816 2.81563 2.82347 2.88445 3.06298 3.09977 3.10496 3.11688 3.12959 3.13599 3.14400 3.14727 3.15495 3.16438 3.19519 3.23059 3.23757 3.30466 3.32877 3.33833 3.34299 3.38604 3.67182 3.70058 3.71862 3.74130 3.77653 3.89230 3.90095 3.91858 3.94434 3.96740 3.97483 4.96623 4.97294 4.98601 5.01833 5.04314 5.13248 5.23413 5.32909 5.34635 5.36398 5.39319 5.42203 5.63374 5.63950 5.67610 5.68564 5.69914 5.74090 49.87334 49.89899 49.90545 49.91223 49.93883 50.03631 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 -1.142593 0.427145 0.292985 0.367308 0.415401 0.298702 -0.763475 0.306984 -0.769327 0.308064 0.424288 0.397313 -0.747290 0.302258 -0.762290 0.350871 -0.706345 -1.00000 -4.4128 -0.4819 -1.9510 4.8489 -67.6145 -64.7325 -41.0540 -5.3928 -0.1917 -0.8122 -9.8142 -6.9321 16.7463 -5.3928 -0.1917 -0.8122 -42.7575 3.6698 -11.7258 -4.1436 -10.5040 -17.9998 -0.4816 -3.3897 -4.3525 -22.1863 -1037.9072 -609.0210 -238.2616 -28.4711 32.3888 -22.6672 -26.2155 2.4281 1.4904 -196.1100 -178.0996 -134.3669 14.9164 -9.4946 -4.9664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF49water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.398728 RMSD=7.505e-10 Dipole=1.4783051,1.1557558,-0.343723 Quadrupole=-4.0791151,-4.133157,8.2122721,-3.5491181,-0.8978224,-8.3597482 PG=C01 [X(H11O6)] 0 -0.6589287342 0.0060125519 -1.1955412176 0 0.859794975 0.6004143079 -1.1633508279 0 -0.9335422745 0.1016233802 -2.1145730183 0 -0.9179331852 1.1456709415 0.0965332116 0 0.1411010497 -1.3838107567 -0.7070828712 0 1.4253144708 -0.3247073489 1.8182430979 0 -2.8111443653 -1.0765246889 -0.0243165101 0 -2.9940802609 -0.4942725904 0.7221424008 0 1.8131365185 0.9102881323 -1.0487594029 0 1.7911049865 1.8624864711 -1.2017630452 0 -2.009907119 -0.6715620714 -0.4638621035 0 1.8207696753 0.6921212539 0.7311059362 0 0.6372885373 -2.1649843638 -0.3332006502 0 1.4900455376 -1.8006791335 -0.0684269161 0 -0.9331118942 1.6820135425 0.9279077188 0 -0.1024762896 1.4228540946 1.3628112203 0 1.6860380748 0.5976208405 1.7020705161 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.6589,.006,-1.1955;.8598,.6004,-1.1634;-.9335,.1016,-2.1146;-.9179,1.1457,.0965;.1411,-1.3838,-.7071;1.4253,-.3247,1.8182;-2.8111,-1.0765,-.0243;-2.9941,-.4943,.7221;1.8131,.9103,-1.0488;1.7911,1.8625,-1.2018;-2.0099,-.6716,-.4639;1.8208,.6921,.7311;.6373,-2.165,-.3332;1.49,-1.8007,-.0684;-.9331,1.682,.9279;-.1025,1.4229,1.3628;1.686,.5976,1.7021; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF49 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 285.4137365595 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) -0.0147596450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.631218 0.000000 0.963936 2.090377 0.000000 1.742229 2.246092 2.445255 0.000000 1.676379 2.159132 2.311364 2.857557 0.000000 3.679177 3.172627 4.605758 3.258390 3.024595 0.000000 2.678747 4.193485 3.046735 2.921816 3.045710 4.680581 0.000000 3.062797 4.427841 3.556383 2.718674 3.558557 4.556450 0.964201 0.000000 2.636355 1.008966 3.055183 2.970832 2.859254 3.145683 5.136232 5.312082 0.000000 3.073955 1.568961 3.370098 3.088411 3.675006 3.746739 5.586132 5.670425 0.964664 0.000000 1.679168 3.215960 2.116890 2.192894 2.278879 4.138727 0.999588 1.551333 4.178519 4.627482 0.000000 3.214284 2.126229 4.004099 2.847610 3.033013 1.540192 5.015316 4.958870 1.793203 2.259783 4.238121 0.000000 2.671524 2.895874 3.283033 3.682910 0.998109 2.938761 3.629303 4.134231 3.369265 4.278576 3.042208 3.270540 0.000000 3.025328 2.713176 3.698547 3.808747 1.549617 2.396290 4.361947 4.736991 2.900825 3.846280 3.698776 2.638690 0.964374 0.000000 2.719042 2.959347 3.428458 0.989483 3.636813 3.222080 3.470341 3.004355 3.470541 3.462575 2.938678 2.932999 4.342343 4.358156 0.000000 2.976953 2.825574 3.811630 1.531424 3.495877 2.365488 3.938007 3.528060 3.122174 3.218069 3.370698 2.152184 4.036867 3.869849 0.972759 0.000000 3.774258 2.982168 4.655640 3.107857 3.480937 0.965485 5.099787 4.904691 2.771458 3.169097 4.467897 0.984812 3.588062 2.987460 2.938568 1.998722 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:.7464,.3187,-1.0676;-.8736,.4142,-1.2325;1.0898,.5691,-1.9328;.3936,-1.2938,-.51;.4493,1.501,.083;-1.4638,-.0343,1.8524;2.9639,-.1975,.3437;2.8186,-1.0813,.7007;-1.8804,.48,-1.2229;-2.1862,-.2134,-1.8197;2.1382,-.0052,-.1857;-2.0505,-.1799,.4357;.2259,2.1368,.8193;-.7285,2.0502,.9271;.0989,-2.1165,-.0461;-.6312,-1.796,.5112;-2.0243,-.6128,1.3199; 1.8951461 1.2746412 1.0766347 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= 4.01D-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 -458.398727967955 -458.398727968 1 4.568265593153e+02 -1.665660518632e+03 4.650300320868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT377.500S Tue Jul 18 13:54:02 2023 -19.11647 -19.10942 -19.10233 -19.10148 -19.09771 -19.05870 -1.00907 -0.99279 -0.98944 -0.98695 -0.98324 -0.91133 -0.52390 -0.51824 -0.51446 -0.50657 -0.50027 -0.42221 -0.40767 -0.38972 -0.38781 -0.37960 -0.36336 -0.31651 -0.31164 -0.30883 -0.30390 -0.30227 -0.26940 -0.26858 0.01296 0.05332 0.06436 0.07207 0.09560 0.11049 0.12232 0.12674 0.13269 0.15396 0.16271 0.16882 0.16891 0.17370 0.17697 0.18829 0.20824 0.21585 0.22220 0.23202 0.23503 0.24081 0.24872 0.24878 0.26180 0.27901 0.28885 0.30252 0.30667 0.32035 0.34424 0.34939 0.39793 0.43333 0.47337 0.52713 0.53111 0.53987 0.54573 0.55626 0.57607 0.59368 0.60840 0.62314 0.64521 0.66440 0.93585 0.95172 0.96411 0.97090 0.98218 0.98948 1.00877 1.01984 1.02998 1.05144 1.05254 1.06681 1.08822 1.08957 1.10309 1.11352 1.15525 1.22947 1.24171 1.24368 1.26996 1.29397 1.30276 1.31553 1.32661 1.34084 1.36284 1.38630 1.42273 1.44332 1.45407 1.48872 1.52314 1.52464 1.52726 1.56805 1.57390 1.59599 1.62875 1.64911 1.66293 1.70652 1.72327 1.73892 1.78887 1.81156 1.88948 2.03632 2.06775 2.07341 2.08111 2.11193 2.23590 2.32752 2.34717 2.46928 2.49871 2.52616 2.54495 2.56718 2.60358 2.63021 2.70018 2.72993 2.74262 2.77816 2.81563 2.82347 2.88445 3.06298 3.09977 3.10496 3.11688 3.12959 3.13599 3.14400 3.14727 3.15495 3.16438 3.19519 3.23059 3.23757 3.30466 3.32877 3.33833 3.34299 3.38604 3.67182 3.70058 3.71862 3.74130 3.77653 3.89230 3.90095 3.91858 3.94434 3.96740 3.97483 4.96623 4.97294 4.98601 5.01833 5.04314 5.13248 5.23413 5.32909 5.34635 5.36398 5.39319 5.42203 5.63374 5.63950 5.67610 5.68564 5.69914 5.74090 49.87334 49.89899 49.90545 49.91223 49.93883 50.03631 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 -1.142593 0.427145 0.292985 0.367308 0.415401 0.298702 -0.763475 0.306984 -0.769327 0.308064 0.424288 0.397313 -0.747290 0.302258 -0.762290 0.350871 -0.706345 -1.00000 -4.4128 -0.4819 -1.9510 4.8489 -67.6145 -64.7325 -41.0540 -5.3928 -0.1917 -0.8122 -9.8142 -6.9321 16.7463 -5.3928 -0.1917 -0.8122 -42.7575 3.6698 -11.7258 -4.1436 -10.5040 -17.9998 -0.4816 -3.3897 -4.3525 -22.1863 -1037.9072 -609.0210 -238.2616 -28.4711 32.3888 -22.6672 -26.2155 2.4281 1.4904 -196.1100 -178.0996 -134.3669 14.9164 -9.4946 -4.9664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF49 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.398728 RMSD=7.505e-10 Dipole=1.4783051,1.1557558,-0.343723 Quadrupole=-4.0791151,-4.133157,8.2122721,-3.5491181,-0.8978224,-8.3597482 PG=C01 [X(H11O6)] 0 -0.6589287342 0.0060125519 -1.1955412176 0 0.859794975 0.6004143079 -1.1633508279 0 -0.9335422745 0.1016233802 -2.1145730183 0 -0.9179331852 1.1456709415 0.0965332116 0 0.1411010497 -1.3838107567 -0.7070828712 0 1.4253144708 -0.3247073489 1.8182430979 0 -2.8111443653 -1.0765246889 -0.0243165101 0 -2.9940802609 -0.4942725904 0.7221424008 0 1.8131365185 0.9102881323 -1.0487594029 0 1.7911049865 1.8624864711 -1.2017630452 0 -2.009907119 -0.6715620714 -0.4638621035 0 1.8207696753 0.6921212539 0.7311059362 0 0.6372885373 -2.1649843638 -0.3332006502 0 1.4900455376 -1.8006791335 -0.0684269161 0 -0.9331118942 1.6820135425 0.9279077188 0 -0.1024762896 1.4228540946 1.3628112203 0 1.6860380748 0.5976208405 1.7020705161 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.6589,.006,-1.1955;.8598,.6004,-1.1634;-.9335,.1016,-2.1146;-.9179,1.1457,.0965;.1411,-1.3838,-.7071;1.4253,-.3247,1.8182;-2.8111,-1.0765,-.0243;-2.9941,-.4943,.7221;1.8131,.9103,-1.0488;1.7911,1.8625,-1.2018;-2.0099,-.6716,-.4639;1.8208,.6921,.7311;.6373,-2.165,-.3332;1.49,-1.8007,-.0684;-.9331,1.682,.9279;-.1025,1.4229,1.3628;1.686,.5976,1.7021; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF49 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 285.4137365595 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) -0.0147596450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.631218 0.000000 0.963936 2.090377 0.000000 1.742229 2.246092 2.445255 0.000000 1.676379 2.159132 2.311364 2.857557 0.000000 3.679177 3.172627 4.605758 3.258390 3.024595 0.000000 2.678747 4.193485 3.046735 2.921816 3.045710 4.680581 0.000000 3.062797 4.427841 3.556383 2.718674 3.558557 4.556450 0.964201 0.000000 2.636355 1.008966 3.055183 2.970832 2.859254 3.145683 5.136232 5.312082 0.000000 3.073955 1.568961 3.370098 3.088411 3.675006 3.746739 5.586132 5.670425 0.964664 0.000000 1.679168 3.215960 2.116890 2.192894 2.278879 4.138727 0.999588 1.551333 4.178519 4.627482 0.000000 3.214284 2.126229 4.004099 2.847610 3.033013 1.540192 5.015316 4.958870 1.793203 2.259783 4.238121 0.000000 2.671524 2.895874 3.283033 3.682910 0.998109 2.938761 3.629303 4.134231 3.369265 4.278576 3.042208 3.270540 0.000000 3.025328 2.713176 3.698547 3.808747 1.549617 2.396290 4.361947 4.736991 2.900825 3.846280 3.698776 2.638690 0.964374 0.000000 2.719042 2.959347 3.428458 0.989483 3.636813 3.222080 3.470341 3.004355 3.470541 3.462575 2.938678 2.932999 4.342343 4.358156 0.000000 2.976953 2.825574 3.811630 1.531424 3.495877 2.365488 3.938007 3.528060 3.122174 3.218069 3.370698 2.152184 4.036867 3.869849 0.972759 0.000000 3.774258 2.982168 4.655640 3.107857 3.480937 0.965485 5.099787 4.904691 2.771458 3.169097 4.467897 0.984812 3.588062 2.987460 2.938568 1.998722 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:.7464,.3187,-1.0676;-.8736,.4142,-1.2325;1.0898,.5691,-1.9328;.3936,-1.2938,-.51;.4493,1.501,.083;-1.4638,-.0343,1.8524;2.9639,-.1975,.3437;2.8186,-1.0813,.7007;-1.8804,.48,-1.2229;-2.1862,-.2134,-1.8197;2.1382,-.0052,-.1857;-2.0505,-.1799,.4357;.2259,2.1368,.8193;-.7285,2.0502,.9271;.0989,-2.1165,-.0461;-.6312,-1.796,.5112;-2.0243,-.6128,1.3199; 1.8951461 1.2746412 1.0766347 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= 2.64D-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 -458.402710415645 -458.414686540806 -0.011976125161 -458.414749549020 -0.000063008214 -458.414764171078 -0.000014622058 -458.414772752963 -0.000008581886 -458.414772774675 -0.000000021712 -458.414772840940 -0.000000066265 -458.414772841033 -0.000000000093 -458.414772841147 -0.000000000113 -458.414772841 9 4.567766947632e+02 -1.665846624986e+03 4.652499581199e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT709.100S Tue Jul 18 13:55:31 2023 -19.11617 -19.10905 -19.10231 -19.10147 -19.09764 -19.05852 -1.00770 -0.99150 -0.98822 -0.98578 -0.98202 -0.91051 -0.52245 -0.51689 -0.51320 -0.50534 -0.49902 -0.42179 -0.40785 -0.39006 -0.38809 -0.37981 -0.36324 -0.31668 -0.31183 -0.30929 -0.30439 -0.30258 -0.26917 -0.26827 0.01205 0.05208 0.06226 0.07053 0.09430 0.10899 0.12128 0.12568 0.13136 0.15265 0.16137 0.16660 0.16763 0.17214 0.17514 0.18593 0.20563 0.21326 0.21894 0.22768 0.23271 0.23778 0.24417 0.24543 0.25566 0.27402 0.28203 0.29763 0.30165 0.31733 0.32627 0.34655 0.37596 0.41258 0.45712 0.49880 0.50417 0.51006 0.51914 0.52461 0.54107 0.54537 0.55064 0.56434 0.57329 0.60029 0.61449 0.63430 0.63967 0.65128 0.67101 0.68724 0.70673 0.73329 0.75948 0.77262 0.78566 0.78962 0.80181 0.82218 0.82661 0.85402 0.86273 0.87466 0.87918 0.89024 0.90729 0.91487 0.92447 0.93272 0.95314 0.96278 0.96898 0.97283 0.99519 1.00650 1.01409 1.01931 1.02618 1.03579 1.04454 1.05944 1.08007 1.08423 1.08644 1.09788 1.11870 1.13775 1.15489 1.16260 1.19110 1.19567 1.20083 1.21878 1.22997 1.25240 1.26918 1.28301 1.29731 1.32363 1.33462 1.37427 1.38543 1.39077 1.39879 1.40674 1.45667 1.46900 1.48572 1.51330 1.52588 1.53466 1.56449 1.57944 1.60555 1.61710 1.63767 1.64946 1.66408 1.68950 1.72361 1.85187 1.86071 1.92094 1.96852 1.98231 2.00615 2.08841 2.15736 2.21361 2.31596 2.46191 2.60567 2.67121 2.67705 2.70392 2.73700 2.75673 2.77389 2.78477 2.82578 2.85193 2.88501 3.00640 3.06346 3.10455 3.11736 3.15554 3.16591 3.17052 3.18280 3.23233 3.24542 3.26362 3.28120 3.31785 3.33813 3.37442 3.40003 3.40496 3.40935 3.42794 3.45245 3.46166 3.47008 3.49687 3.51359 3.52503 3.55426 3.58007 3.58443 3.60370 3.63375 3.79855 3.80822 3.84438 3.86345 3.93384 3.97337 3.99684 4.00285 4.04848 4.07145 4.10374 4.11993 4.14875 4.16460 4.17496 4.20042 4.23296 4.26024 4.31585 4.33250 4.38065 4.41088 4.42147 4.65010 4.66140 4.66947 4.69183 4.76616 4.80186 4.83601 4.87596 4.93491 4.96695 5.00944 5.01178 5.01330 5.01963 5.02603 5.03873 5.04379 5.05269 5.06634 5.12484 5.15942 5.16370 5.18289 5.20222 5.20931 5.24316 5.26748 5.27933 5.29181 5.30118 5.32522 5.34125 5.35997 5.37269 5.38237 5.40689 5.42314 5.44437 5.45271 5.45613 5.46882 5.48976 5.52853 5.57960 5.58779 5.60170 5.60408 5.60485 5.62410 5.63584 5.64502 5.68129 5.69451 5.72898 5.73047 5.78471 5.85225 5.90903 6.02201 6.05461 6.86152 6.93807 6.95135 6.97347 6.99430 7.01346 7.01741 7.03288 7.05990 7.07002 7.16525 14.33513 14.34256 14.34892 14.35222 14.35955 14.36399 14.36830 14.38039 14.38360 14.40089 14.41110 14.41737 14.43369 14.44938 14.45649 14.47027 14.56535 14.59582 14.64299 14.64713 14.65357 14.66254 14.69591 14.70271 15.02280 15.05718 15.07343 15.08393 15.08499 15.10515 50.01767 50.02295 50.03324 50.03980 50.05531 50.19753 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 -1.199695 0.546230 0.254512 0.446737 0.516463 0.289343 -0.830428 0.300338 -0.828981 0.278445 0.518557 0.462127 -0.829001 0.302069 -0.858107 0.382956 -0.751565 -1.00000 -4.2860 -0.4483 -1.7958 4.6686 -66.1899 -63.5525 -40.9538 -4.8993 -0.1765 -0.7949 -9.2912 -6.6538 15.9449 -4.8993 -0.1765 -0.7949 -41.2009 2.9575 -10.9490 -3.8329 -9.6711 -17.0442 -0.5645 -3.2864 -3.7102 -21.0616 -1016.0784 -597.0583 -238.3880 -24.4935 32.3895 -21.2529 -24.6461 1.7201 1.5642 -193.6088 -176.0482 -132.6325 13.5651 -8.8496 -3.8060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF49 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4147728 RMSD=4.919e-09 Dipole=1.4412681,1.0974389,-0.3034811 Quadrupole=-3.9812019,-3.864526,7.8457279,-3.2444857,-0.7846687,-7.9172805 PG=C01 [X(H11O6)] 0 -0.6589287342 0.0060125519 -1.1955412176 0 0.859794975 0.6004143079 -1.1633508279 0 -0.9335422745 0.1016233802 -2.1145730183 0 -0.9179331852 1.1456709415 0.0965332116 0 0.1411010497 -1.3838107567 -0.7070828712 0 1.4253144708 -0.3247073489 1.8182430979 0 -2.8111443653 -1.0765246889 -0.0243165101 0 -2.9940802609 -0.4942725904 0.7221424008 0 1.8131365185 0.9102881323 -1.0487594029 0 1.7911049865 1.8624864711 -1.2017630452 0 -2.009907119 -0.6715620714 -0.4638621035 0 1.8207696753 0.6921212539 0.7311059362 0 0.6372885373 -2.1649843638 -0.3332006502 0 1.4900455376 -1.8006791335 -0.0684269161 0 -0.9331118942 1.6820135425 0.9279077188 0 -0.1024762896 1.4228540946 1.3628112203 0 1.6860380748 0.5976208405 1.7020705161