Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF19 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:-.2747,.2437,-1.3349;.7933,1.1439,-.5199;-.4169,.3801,-2.2725;-1.3524,1.4632,-.5867;.5602,-1.1602,-1.226;1.4227,-1.3191,.8267;-1.5626,-1.0677,.7251;-1.2742,-.6671,-.1211;1.2587,1.6732,.1952;.5153,2.1514,.5746;-.7608,-.9922,1.2612;1.3791,.1258,1.2738;.9457,-2.0639,-1.0194;.188,-2.5088,-.6317;-1.8881,1.9958,.0442;-2.1441,1.3149,.6727;1.3199,-.782,1.627; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187228/Gau-10586.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187228/" 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/ CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 12 17 14 16 1.6171 0.9581 1.7912 1.637 1.817 1.0041 0.9842 1.0039 2.0471 0.9692 0.9796 0.9675 0.9619 1.89 0.9759 0.9604 0.9613 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 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 13 8 1 2 2 10 9 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 8 9 9 9 12 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 9 15 17 11 7 10 12 12 17 6 14 14 16 12 120.7878 78.9195 96.1453 107.7975 102.8555 105.2463 130.0523 149.6487 74.4128 78.8289 163.4338 164.5107 157.1459 101.6965 160.7175 100.6441 90.2552 103.3681 164.6337 86.9947 101.3715 89.3339 100.4092 102.139 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 A25 A26 1 1 5 5 13 13 7 7 -1 -2 168.9517 estimate D2E/DX2|estimate D2E/DX2 179.7172 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 4 5 8 2 3 5 8 2 2 3 3 4 4 8 8 2 3 4 5 1 1 1 17 17 13 11 2 10 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 6 6 6 7 9 9 12 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 8 8 8 8 9 9 15 13 13 17 8 12 12 17 9 9 9 9 15 15 15 15 6 14 6 14 6 14 6 14 7 7 7 7 10 12 16 5 14 12 1 17 17 6 144.7798 46.3136 -103.3792 -23.1723 -72.3328 168.3069 10.8575 39.8761 36.0349 124.8336 161.6806 -109.5206 -44.5154 44.2833 -70.5665 18.2322 -16.3581 177.1897 -88.9541 76.5771 -40.8699 62.7862 -31.8586 34.0637 -67.3602 -63.8157 -12.0882 0.1749 101.1809 34.4989 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 304 204 294.7035797511 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= 3.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00168 0.00326 0.00475 0.00496 0.00698 0.01613 0.02044 0.02600 0.02987 0.03514 0.04241 0.04429 0.04773 0.05619 0.06072 0.06377 0.06728 0.07721 0.07971 0.08279 0.08908 0.09648 0.10027 0.10423 0.13050 0.14132 0.16105 0.17406 0.18176 0.20071 0.20727 0.24733 0.29547 0.43573 0.45354 0.49874 0.51464 0.51630 0.52713 0.54585 0.55167 0.55439 0.56384 0.56920 -2.95443728e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 3.26853 1.81623 3.41741 3.05970 3.48312 1.88041 1.86873 1.91584 3.67083 1.84428 1.85661 1.83993 1.82896 3.60865 1.84875 1.81788 1.82879 2.15314 1.30613 1.62329 1.79463 1.85214 1.86505 2.30500 2.55140 1.25623 1.40526 2.79077 2.83800 2.76895 1.78198 2.80361 1.75197 1.59563 1.85968 2.82947 1.58759 1.80294 1.77530 1.74954 1.78902 2.99785 3.17740 2.50608 0.76856 -1.81398 -0.40111 -1.14769 3.02391 0.11115 0.75944 0.67476 2.44447 2.89008 -1.62339 -0.51040 1.25932 -1.11549 0.65422 -0.08088 -2.95811 -1.28749 1.50644 -0.73674 1.13273 -0.69167 0.47500 -1.33660 -1.10669 -0.54948 -0.12300 1.64447 0.69082 -0.00003 -0.00000 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00007 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00016 0.00002 -0.00035 -0.00174 -0.00196 -0.00001 0.00006 0.00034 -0.00094 0.00004 0.00014 -0.00000 0.00002 -0.00069 0.00008 -0.00001 0.00003 -0.00027 -0.00045 0.00090 0.00029 -0.00037 -0.00003 -0.00017 0.00035 0.00037 -0.00018 0.00036 -0.00017 0.00042 -0.00010 0.00003 0.00001 -0.00031 0.00023 -0.00013 -0.00025 0.00021 0.00068 -0.00010 0.00003 0.00060 0.00072 0.00043 0.00112 0.00097 0.00099 -0.00211 -0.00181 -0.00136 -0.00174 -0.00063 -0.00001 -0.00063 -0.00001 -0.00052 0.00009 -0.00079 -0.00017 -0.00073 -0.00008 -0.00024 0.00012 -0.00077 -0.00060 0.00180 0.00143 0.00123 -0.00178 0.00038 0.00017 0.00010 -0.00033 -0.00048 -0.00001 0.00037 0.00014 0.00082 0.00005 -0.00004 -0.00005 0.00009 -0.00001 -0.00006 0.00003 -0.00001 0.00052 -0.00007 -0.00001 -0.00001 -0.00003 0.00005 0.00013 -0.00001 -0.00013 -0.00003 -0.00003 0.00013 -0.00015 0.00018 -0.00010 0.00003 -0.00005 -0.00007 0.00026 0.00000 -0.00010 0.00002 -0.00007 -0.00030 0.00000 -0.00017 0.00004 0.00015 -0.00018 -0.00034 0.00009 0.00021 0.00014 0.00035 -0.00032 -0.00032 -0.00009 -0.00029 0.00025 0.00005 0.00033 0.00012 -0.00015 -0.00035 0.00032 0.00012 -0.00014 0.00015 -0.00014 0.00003 -0.00040 -0.00039 0.00048 -0.00007 0.00001 0.00013 0.00004 -0.00003 -0.00005 0.00015 -0.00032 0.00001 0.00003 -0.00160 -0.00114 0.00004 0.00002 0.00029 -0.00085 0.00003 0.00008 0.00003 0.00001 -0.00018 0.00001 -0.00002 0.00002 -0.00030 -0.00040 0.00103 0.00028 -0.00050 -0.00005 -0.00020 0.00048 0.00022 -0.00000 0.00026 -0.00015 0.00037 -0.00017 0.00029 0.00001 -0.00041 0.00025 -0.00021 -0.00055 0.00021 0.00051 -0.00006 0.00018 0.00043 0.00038 0.00052 0.00133 0.00111 0.00134 -0.00243 -0.00212 -0.00145 -0.00203 -0.00037 0.00004 -0.00030 0.00011 -0.00067 -0.00026 -0.00047 -0.00006 -0.00087 0.00007 -0.00038 0.00015 -0.00116 -0.00099 0.00228 0.00137 0.00124 -0.00165 0.00042 0.00014 0.00004 -0.00018 3.26821 1.81624 3.41744 3.05810 3.48198 1.88045 1.86875 1.91613 3.66998 1.84431 1.85669 1.83996 1.82897 3.60848 1.84876 1.81786 1.82882 2.15285 1.30574 1.62431 1.79491 1.85164 1.86500 2.30480 2.55187 1.25645 1.40526 2.79103 2.83785 2.76932 1.78181 2.80390 1.75197 1.59523 1.85993 2.82927 1.58704 1.80315 1.77581 1.74948 1.78919 2.99827 3.17778 2.50661 0.76988 -1.81286 -0.39976 -1.15012 3.02178 0.10970 0.75741 0.67439 2.44451 2.88978 -1.62328 -0.51107 1.25906 -1.11595 0.65417 -0.08175 -2.95804 -1.28788 1.50659 -0.73791 1.13174 -0.68939 0.47636 -1.33536 -1.10834 -0.54906 -0.12286 1.64452 0.69064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000017 0.001477 0.000504 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.461140e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 12 17 14 16 1.7296 0.9611 1.8084 1.6191 1.8432 0.9951 0.9889 1.0138 1.9425 0.976 0.9825 0.9736 0.9678 1.9096 0.9783 0.962 0.9678 -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 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 13 8 1 2 2 10 9 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 8 9 9 9 12 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 9 15 17 11 7 10 12 12 17 6 14 14 16 12 123.3659 74.836 93.0075 102.8246 106.1198 106.8595 132.0665 146.1844 71.9767 80.5154 159.8994 162.6054 158.6492 102.1001 160.6351 100.3803 91.4231 106.5515 162.1169 90.9624 103.301 101.7172 100.2415 102.5031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 1 5 13 7 -1 171.7641 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 4 5 8 2 3 5 8 2 2 3 3 4 4 8 8 2 3 4 5 1 1 1 17 17 13 11 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 6 6 6 7 9 9 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 8 8 8 8 9 9 15 13 13 17 8 12 12 9 9 9 9 15 15 15 15 6 14 6 14 6 14 6 14 7 7 7 7 10 12 16 5 14 12 1 17 17 143.588 44.035 -103.9332 -22.9817 -65.7576 173.2572 6.3682 43.5127 38.661 140.058 165.5894 -93.0136 -29.2435 72.1535 -63.9127 37.4843 -4.6343 -169.4871 -73.768 86.3125 -42.2122 64.9008 -39.6296 27.2154 -76.5815 -63.4087 -31.483 -7.0474 94.2214 -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) -0.0162429243 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:-.2747,.2437,-1.3349;.7933,1.1439,-.5199;-.4169,.3801,-2.2725;-1.3524,1.4632,-.5867;.5602,-1.1602,-1.2259;1.4227,-1.3191,.8268;-1.5625,-1.0677,.7251;-1.2742,-.6671,-.1211;1.2587,1.6732,.1952;.5153,2.1514,.5746;-.7608,-.9922,1.2612;1.3791,.1258,1.2738;.9457,-2.0639,-1.0194;.188,-2.5088,-.6317;-1.8881,1.9958,.0442;-2.1441,1.3149,.6727;1.3199,-.782,1.627; 0.000000 1.617137 0.000000 0.958104 2.262573 0.000000 1.791176 2.170270 2.211319 0.000000 1.637035 2.421117 2.103035 3.308908 0.000000 3.161658 2.876823 3.984580 4.176105 2.232208 0.000000 2.760719 3.462830 3.520528 2.858384 2.884639 2.997557 0.000000 1.817042 2.777238 2.541676 2.181944 2.197487 2.932027 0.979613 0.000000 2.595426 1.004130 3.251055 2.733740 3.245904 3.062560 3.968991 3.463016 0.000000 2.812449 1.513395 3.480291 2.304475 3.769759 3.596015 3.834479 3.410326 0.961912 0.000000 2.915967 3.185923 3.806323 3.129414 2.821161 2.250153 0.967452 1.509922 3.509784 3.461499 0.000000 3.091000 2.144123 3.983289 3.565234 2.928035 1.513122 3.221655 3.100708 1.889994 2.310416 2.414360 0.000000 2.629371 3.249991 3.065967 4.231813 1.003902 2.047051 3.213495 2.772316 3.941916 4.527096 3.043236 3.200203 0.000000 2.878315 3.704214 3.377014 4.260457 1.519990 2.251012 2.642339 2.406392 4.395373 4.824952 2.604471 3.462811 0.960392 0.000000 2.752247 2.869470 3.184607 0.984238 4.191439 4.750018 3.155124 2.737724 3.166981 2.466241 3.417596 3.960271 5.063844 5.005867 0.000000 2.944864 3.174843 3.539869 1.494909 4.128463 4.436646 2.453121 2.305411 3.454803 2.789647 2.753632 3.766745 4.881151 4.664838 0.961317 0.000000 3.516731 2.931845 4.424131 4.133068 2.976476 0.969213 3.033774 3.130228 2.842788 3.218665 2.123040 0.975894 2.964176 3.060185 4.529145 4.160203 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:-.3581,-.4666,-1.2652;-.5305,1.1,-.9028;-.5693,-.7935,-2.1407;-1.9486,-.4769,-.4415;1.2767,-.4871,-1.1808;1.9154,.743,.569;.1052,-1.5529,1.2302;-.0971,-1.3708,.2891;-.7137,1.962,-.4215;-1.5071,1.7266,.0688;.4813,-.7089,1.5168;.6808,1.5873,.7979;2.2506,-.5809,-.956;2.2297,-1.3008,-.3206;-2.6716,-.4418,.2253;-2.2198,-.808,.9908;1.4237,1.1789,1.2814; 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0.000000 1.729631 0.000000 0.961110 2.396645 0.000000 1.808418 2.150718 2.271400 0.000000 1.619125 2.430443 2.109017 3.279846 0.000000 3.188424 2.883093 4.016348 4.131106 2.206213 0.000000 2.789169 3.435528 3.567601 2.763467 2.975900 3.005361 0.000000 1.843188 2.793608 2.587444 2.145943 2.243964 2.910160 0.982474 0.000000 2.685954 0.995073 3.375849 2.665702 3.248820 3.071197 3.852782 3.414668 0.000000 2.868163 1.507960 3.556503 2.197276 3.758102 3.631899 3.681444 3.334042 0.967842 0.000000 2.974208 3.184864 3.872281 3.103125 2.864851 2.230786 0.973649 1.521278 3.434904 3.395319 0.000000 3.185393 2.175130 4.090546 3.536239 2.937063 1.524138 3.139987 3.066681 1.909616 2.374106 2.334956 0.000000 2.626148 3.208290 3.086042 4.213786 1.013819 1.942522 3.373026 2.862339 3.881734 4.479176 3.103169 3.128805 0.000000 2.958115 3.831395 3.403239 4.414776 1.549836 2.336189 3.055096 2.684250 4.520286 4.981558 2.932701 3.612084 0.961980 0.000000 2.767917 2.785208 3.255154 0.988890 4.142195 4.646656 3.000327 2.677343 2.999513 2.249286 3.330815 3.838754 5.018156 5.169909 0.000000 2.956183 3.115131 3.590335 1.501587 4.076775 4.330610 2.261796 2.220902 3.311121 2.624188 2.651481 3.642412 4.839130 4.848517 0.967756 0.000000 3.564639 2.949075 4.478703 4.085777 2.956617 0.975951 2.958270 3.071450 2.856509 3.271671 2.033053 0.978319 2.873545 3.184566 4.405392 4.027184 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:-.2863,-.6905,-1.2814;-.4952,1.0088,-1.0363;-.4509,-1.1276,-2.1214;-1.8979,-.5231,-.4782;1.3208,-.605,-1.1035;1.8995,.7403,.5465;-.0689,-1.3567,1.4183;-.1362,-1.3365,.4383;-.7228,1.8672,-.5874;-1.5532,1.6227,-.1543;.3994,-.5244,1.6079;.66,1.613,.7048;2.2998,-.5546,-.8451;2.435,-1.3571,-.3322;-2.6065,-.3355,.1855;-2.1762,-.6545,.9915;1.3841,1.213,1.2272; 2.0377454 1.3710297 1.2849808 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 -8.88641926e-02 -4.06361723e-01 -1.80721876e-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 -0.001873185 -0.000079913 -0.000063919 0.000261779 0.000554624 -0.001194934 -0.000375950 0.000212432 -0.003365225 0.002272431 -0.001953005 -0.002840506 -0.000372201 0.001106476 -0.001549819 0.001741578 -0.002759658 -0.003104517 -0.003021048 -0.000469222 0.000808965 0.000526162 0.001527887 -0.003438386 0.002448874 -0.001610819 0.002007434 -0.002197845 0.003634435 0.000944255 0.003214532 -0.000363507 0.003457375 0.001410659 0.003296014 -0.000628746 0.003217573 -0.000134337 0.002105747 -0.002512108 -0.003266135 0.000331320 0.000319797 0.003996002 0.000776759 -0.002580656 -0.002669087 0.003089415 -0.002480393 -0.001022187 0.002664781 0.003996002 0.002150156 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300782322089 -458.300783200030 -0.000000877941 -458.300783136578 0.000000063452 -458.300783244510 -0.000000107932 -458.300783245323 -0.000000000813 -458.300783245581 -0.000000000258 -458.300783245586 -0.000000000005 -458.300783246 7 4.568452792167e+02 -1.686256431450e+03 4.753688606620e+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) PT5863.700S Tue Jul 18 13:21:10 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 -1.151819 0.416251 0.242437 0.384816 0.426207 0.301894 -0.680293 0.351709 -0.717271 0.272238 0.313011 0.377000 -0.684004 0.239932 -0.662326 0.262970 -0.692752 -1.00000 -18.96807 -18.96160 -18.96037 -18.96015 -18.95593 -18.91691 -0.86288 -0.85384 -0.84798 -0.84499 -0.83757 -0.76667 -0.37568 -0.36757 -0.36432 -0.36063 -0.35790 -0.28356 -0.25555 -0.25143 -0.24170 -0.23362 -0.21956 -0.16880 -0.16365 -0.15840 -0.15488 -0.15220 -0.12471 -0.12263 0.14685 0.18288 0.19587 0.21238 0.22550 0.24366 0.25120 0.25720 0.25878 0.28624 0.29404 0.29770 0.31346 0.31967 0.32267 0.33875 0.34537 0.34977 0.35549 0.36322 0.36881 0.37930 0.38987 0.39197 0.40071 0.40193 0.42094 0.42918 0.45188 0.46572 0.52586 0.54020 0.56326 0.57501 0.60712 0.65612 0.66997 0.67368 0.68060 0.68404 0.70589 0.73283 0.74664 0.75649 0.78507 0.79936 1.07614 1.09424 1.10884 1.12349 1.13003 1.14850 1.15560 1.16144 1.17093 1.17998 1.19016 1.19140 1.20821 1.22985 1.24645 1.25822 1.26863 1.32968 1.36726 1.40451 1.40873 1.42795 1.43292 1.46227 1.47082 1.50799 1.53045 1.53987 1.54581 1.57984 1.59114 1.61640 1.61839 1.67683 1.70070 1.70977 1.72296 1.75356 1.77332 1.79774 1.84444 1.88315 1.89427 1.92479 1.95568 1.97226 2.07202 2.18405 2.20565 2.22294 2.25925 2.33877 2.39256 2.42426 2.46774 2.57563 2.59523 2.64720 2.68563 2.72998 2.73979 2.80093 2.81915 2.84960 2.86660 2.88855 2.93114 2.95279 3.07056 3.21880 3.25578 3.26498 3.27075 3.27377 3.28321 3.28649 3.30139 3.31228 3.31375 3.32564 3.37520 3.39222 3.46827 3.47825 3.50448 3.52420 3.55475 3.82234 3.85090 3.85898 3.87451 3.93065 4.04090 4.06044 4.06845 4.08171 4.08319 4.11895 5.14411 5.15619 5.16863 5.18906 5.20965 5.24652 5.33441 5.49330 5.52455 5.53940 5.55061 5.59081 5.75304 5.76745 5.79836 5.82730 5.83993 5.87582 50.03594 50.04267 50.04906 50.05902 50.07581 50.16964 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 -1.145422 0.381437 0.244548 0.376301 0.429349 0.350768 -0.686198 0.342789 -0.695119 0.290221 0.331271 0.364815 -0.710646 0.233408 -0.672725 0.282081 -0.716878 -1.00000 1.32754130e-01 -5.69709951e-01 -2.86944230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3374 -1.4481 -0.7293 1.6561 -63.8571 -54.6170 -51.7255 -4.4461 0.2663 3.4644 -7.1239 2.1161 5.0077 -4.4461 0.2663 3.4644 20.6928 -14.5701 -12.2726 2.8241 -3.1524 9.1839 -14.6981 -1.7247 -6.9513 -10.5505 -858.3869 -428.2557 -321.5339 -37.3414 29.4536 -10.5490 29.3955 -1.5737 14.5883 -170.6658 -182.8972 -140.4890 -16.1294 -15.1206 -1.3644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007832 4.452E-9 2.974E-5 -4.3470818,-0.9204533,5.267535,3.7319361,0.3222643,1.4204672 C01 [X(H11O6)] -0.2771341 -0.3307782 -0.4881727 0.000073467 -0.000076449 0.000024283 -0.000052839 0.000010166 -0.000050039 -0.000010336 0.000010356 0.000005019 0.000026109 0.000038083 -0.000003623 -0.000031245 0.000061137 -0.000007746 0.000000762 0.000009114 -0.000012312 -0.000058075 -0.000021170 -0.000028571 0.000038164 0.000023953 0.000057564 0.000011486 -0.000001398 0.000026283 -0.000006727 0.000014189 -0.000009215 0.000020014 0.000006790 -0.000002194 0.000021327 -0.000021073 0.000040168 -0.000012335 -0.000052130 0.000011237 0.000015269 -0.000001405 -0.000010557 -0.000023614 -0.000012214 -0.000003693 0.000004064 -0.000003772 0.000005483 -0.000015491 0.000015822 -0.000042086 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:-.3201,.1937,-1.4096;.8062,1.1563,-.5171;-.4752,.2994,-2.3522;-1.3221,1.4573,-.5912;.5568,-1.155,-1.2263;1.3772,-1.3367,.8137;-1.5974,-.9075,.8119;-1.2995,-.6271,-.0813;1.2034,1.6743,.2339;.4242,2.1575,.5438;-.76,-.9314,1.3082;1.3333,.1031,1.3116;1.041,-2.0101,-.9771;.3244,-2.6325,-.8204;-1.7751,2.0015,.0991;-2.0522,1.3059,.7122;1.2443,-.8178,1.6295; Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF19 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:-.3201,.1937,-1.4096;.8062,1.1563,-.5171;-.4752,.2994,-2.3522;-1.3221,1.4573,-.5912;.5568,-1.155,-1.2263;1.3772,-1.3367,.8137;-1.5974,-.9075,.8119;-1.2995,-.6271,-.0813;1.2034,1.6743,.2339;.4242,2.1575,.5438;-.76,-.9314,1.3082;1.3333,.1031,1.3116;1.041,-2.0101,-.9771;.3244,-2.6325,-.8204;-1.7751,2.0015,.0991;-2.0522,1.3059,.7122;1.2443,-.8178,1.6295; Optimization acidity/ CONF19 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/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 12 17 14 16 1.7296 0.9611 1.8084 1.6191 1.8432 0.9951 0.9889 1.0138 1.9425 0.976 0.9825 0.9736 0.9678 1.9096 0.9783 0.962 0.9678 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 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 13 8 1 2 2 10 9 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 8 9 9 9 12 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 9 15 17 11 7 10 12 12 17 6 14 14 16 12 123.3659 74.836 93.0075 102.8246 106.1198 106.8595 132.0665 146.1844 71.9767 80.5154 159.8994 162.6054 158.6492 102.1001 160.6351 100.3803 91.4231 106.5515 162.1169 90.9624 103.301 101.7172 100.2415 102.5031 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 A25 A26 1 1 5 5 13 13 7 7 -1 -2 171.7641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.0518 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 4 5 8 2 3 5 8 2 2 3 3 4 4 8 8 2 3 4 5 1 1 1 17 17 13 11 2 10 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 6 6 6 7 9 9 12 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 8 8 8 8 9 9 15 13 13 17 8 12 12 17 9 9 9 9 15 15 15 15 6 14 6 14 6 14 6 14 7 7 7 7 10 12 16 5 14 12 1 17 17 6 143.588 44.035 -103.9332 -22.9817 -65.7576 173.2572 6.3682 43.5127 38.661 140.058 165.5894 -93.0136 -29.2435 72.1535 -63.9127 37.4843 -4.6343 -169.4871 -73.768 86.3125 -42.2122 64.9008 -39.6296 27.2154 -76.5815 -63.4087 -31.483 -7.0474 94.2214 39.581 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. 0.00042 0.00058 0.00075 0.00082 0.00090 0.00257 0.00377 0.00461 0.00625 0.00678 0.00767 0.00927 0.01035 0.01116 0.01275 0.01522 0.01837 0.02053 0.02396 0.02446 0.02735 0.03100 0.03368 0.03684 0.04566 0.05973 0.08176 0.08641 0.09753 0.10013 0.12542 0.15783 0.16436 0.21052 0.36582 0.40956 0.45086 0.46298 0.47248 0.47514 0.49027 0.51344 0.51823 0.53690 0.53733 Angle between quadratic step and forces= 68.66 degrees. 1 2 3 0.00201697 0.00000467 0.00000000 0.00001429 0.00000171 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 3.26853 1.81623 3.41741 3.05970 3.48312 1.88041 1.86873 1.91584 3.67083 1.84428 1.85661 1.83993 1.82896 3.60865 1.84875 1.81788 1.82879 2.15314 1.30613 1.62329 1.79463 1.85214 1.86505 2.30500 2.55140 1.25623 1.40526 2.79077 2.83800 2.76895 1.78198 2.80361 1.75197 1.59563 1.85968 2.82947 1.58759 1.80294 1.77530 1.74954 1.78902 2.99785 3.17740 2.50608 0.76856 -1.81398 -0.40111 -1.14769 3.02391 0.11115 0.75944 0.67476 2.44447 2.89008 -1.62339 -0.51040 1.25932 -1.11549 0.65422 -0.08088 -2.95811 -1.28749 1.50644 -0.73674 1.13273 -0.69167 0.47500 -1.33660 -1.10669 -0.54948 -0.12300 1.64447 0.69082 -0.00003 -0.00000 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00007 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -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 -0.00355 0.00001 0.00496 -0.00312 -0.00042 0.00039 -0.00041 0.00053 -0.00185 0.00008 -0.00003 0.00006 -0.00011 0.00255 -0.00017 -0.00006 0.00010 -0.00068 -0.00095 0.00368 -0.00082 -0.00288 0.00026 0.00022 0.00221 -0.00072 0.00114 0.00209 -0.00121 0.00189 -0.00063 0.00133 0.00042 -0.00079 0.00145 -0.00126 -0.00174 0.00041 0.00212 -0.00018 0.00042 0.00065 0.00057 0.00293 0.00689 0.00574 0.00770 -0.00751 -0.00705 -0.00359 -0.00773 -0.00097 0.00085 -0.00001 0.00181 -0.00302 -0.00120 0.00061 0.00243 -0.00281 0.00278 -0.00185 0.00140 -0.00642 -0.00506 0.00877 0.00245 0.00226 -0.00309 -0.00107 -0.00169 -0.00137 0.00190 -0.00355 0.00001 0.00496 -0.00312 -0.00042 0.00039 -0.00041 0.00053 -0.00185 0.00008 -0.00003 0.00006 -0.00011 0.00254 -0.00017 -0.00006 0.00010 -0.00068 -0.00095 0.00368 -0.00083 -0.00288 0.00026 0.00021 0.00221 -0.00072 0.00114 0.00209 -0.00121 0.00189 -0.00063 0.00133 0.00042 -0.00080 0.00146 -0.00127 -0.00174 0.00042 0.00212 -0.00018 0.00042 0.00065 0.00057 0.00293 0.00689 0.00574 0.00770 -0.00751 -0.00705 -0.00359 -0.00774 -0.00097 0.00085 -0.00001 0.00181 -0.00302 -0.00120 0.00061 0.00243 -0.00281 0.00278 -0.00184 0.00140 -0.00642 -0.00506 0.00877 0.00245 0.00226 -0.00309 -0.00107 -0.00169 -0.00137 0.00190 3.26498 1.81624 3.42238 3.05659 3.48270 1.88081 1.86832 1.91637 3.66899 1.84436 1.85658 1.83999 1.82885 3.61120 1.84858 1.81782 1.82890 2.15246 1.30519 1.62696 1.79380 1.84926 1.86531 2.30521 2.55361 1.25551 1.40640 2.79286 2.83679 2.77084 1.78135 2.80494 1.75239 1.59484 1.86113 2.82821 1.58585 1.80336 1.77742 1.74936 1.78944 2.99850 3.17798 2.50902 0.77545 -1.80824 -0.39340 -1.15520 3.01686 0.10756 0.75170 0.67379 2.44532 2.89007 -1.62158 -0.51341 1.25812 -1.11488 0.65665 -0.08369 -2.95533 -1.28934 1.50784 -0.74316 1.12767 -0.68290 0.47744 -1.33434 -1.10978 -0.55055 -0.12469 1.64310 0.69272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000017 0.005349 0.002018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.632852e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7577675195 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) -0.0162591943 0.000000 1.729631 0.000000 0.961110 2.396645 0.000000 1.808418 2.150718 2.271400 0.000000 1.619125 2.430443 2.109017 3.279846 0.000000 3.188424 2.883093 4.016348 4.131106 2.206213 0.000000 2.789169 3.435528 3.567601 2.763467 2.975900 3.005361 0.000000 1.843188 2.793608 2.587444 2.145943 2.243964 2.910160 0.982474 0.000000 2.685954 0.995073 3.375849 2.665702 3.248820 3.071197 3.852782 3.414668 0.000000 2.868163 1.507960 3.556503 2.197276 3.758102 3.631899 3.681444 3.334042 0.967842 0.000000 2.974208 3.184864 3.872281 3.103125 2.864851 2.230786 0.973649 1.521278 3.434904 3.395319 0.000000 3.185393 2.175130 4.090546 3.536239 2.937063 1.524138 3.139987 3.066681 1.909616 2.374106 2.334956 0.000000 2.626148 3.208290 3.086042 4.213786 1.013819 1.942522 3.373026 2.862339 3.881734 4.479176 3.103169 3.128805 0.000000 2.958115 3.831395 3.403239 4.414776 1.549836 2.336189 3.055096 2.684250 4.520286 4.981558 2.932701 3.612084 0.961980 0.000000 2.767917 2.785208 3.255154 0.988890 4.142195 4.646656 3.000327 2.677343 2.999513 2.249286 3.330815 3.838754 5.018156 5.169909 0.000000 2.956183 3.115131 3.590335 1.501587 4.076775 4.330610 2.261796 2.220902 3.311121 2.624188 2.651481 3.642412 4.839130 4.848517 0.967756 0.000000 3.564639 2.949075 4.478703 4.085777 2.956617 0.975951 2.958270 3.071450 2.856509 3.271671 2.033053 0.978319 2.873545 3.184566 4.405392 4.027184 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:-.2863,-.6905,-1.2814;-.4952,1.0088,-1.0363;-.4509,-1.1276,-2.1214;-1.8979,-.5231,-.4782;1.3208,-.605,-1.1035;1.8995,.7403,.5465;-.0689,-1.3567,1.4183;-.1362,-1.3365,.4383;-.7228,1.8672,-.5874;-1.5532,1.6227,-.1543;.3994,-.5244,1.6079;.66,1.613,.7048;2.2998,-.5546,-.8451;2.435,-1.3571,-.3322;-2.6065,-.3355,.1855;-2.1762,-.6545,.9915;1.3841,1.213,1.2272; 2.0377454 1.3710297 1.2849808 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783245578 -458.300783246 1 4.568452814574e+02 -1.686256420447e+03 4.753688474191e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.41D+01 1.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.03D+00 2.34D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.00D-02 1.82D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.88D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 5.14D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.09D-14 3.41D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 8.54D-17 1.86D-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 58.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.418 -0.988 56.818 0.191 0.783 55.497 70.624 -1.518 67.210 0.226 1.019 68.335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2285.400S Tue Jul 18 13:26:03 2023 -18.96807 -18.96160 -18.96037 -18.96015 -18.95593 -18.91691 -0.86288 -0.85384 -0.84798 -0.84499 -0.83757 -0.76667 -0.37568 -0.36757 -0.36432 -0.36063 -0.35790 -0.28356 -0.25555 -0.25143 -0.24170 -0.23362 -0.21956 -0.16880 -0.16365 -0.15840 -0.15488 -0.15220 -0.12471 -0.12263 0.14685 0.18288 0.19587 0.21238 0.22550 0.24366 0.25120 0.25720 0.25878 0.28624 0.29404 0.29770 0.31346 0.31967 0.32267 0.33875 0.34537 0.34977 0.35549 0.36322 0.36881 0.37930 0.38987 0.39197 0.40071 0.40193 0.42094 0.42918 0.45188 0.46572 0.52586 0.54020 0.56326 0.57501 0.60712 0.65612 0.66997 0.67368 0.68060 0.68404 0.70589 0.73283 0.74664 0.75649 0.78507 0.79936 1.07614 1.09424 1.10884 1.12349 1.13003 1.14850 1.15560 1.16144 1.17093 1.17998 1.19016 1.19140 1.20821 1.22985 1.24645 1.25822 1.26863 1.32968 1.36726 1.40451 1.40873 1.42795 1.43292 1.46227 1.47082 1.50799 1.53045 1.53987 1.54581 1.57984 1.59114 1.61640 1.61839 1.67683 1.70070 1.70977 1.72296 1.75356 1.77332 1.79774 1.84444 1.88315 1.89427 1.92479 1.95568 1.97226 2.07202 2.18405 2.20565 2.22294 2.25925 2.33877 2.39256 2.42426 2.46774 2.57563 2.59523 2.64720 2.68563 2.72998 2.73979 2.80093 2.81915 2.84960 2.86660 2.88856 2.93114 2.95279 3.07056 3.21880 3.25578 3.26498 3.27075 3.27377 3.28321 3.28649 3.30139 3.31228 3.31375 3.32564 3.37520 3.39222 3.46827 3.47825 3.50448 3.52420 3.55475 3.82234 3.85090 3.85898 3.87451 3.93065 4.04090 4.06044 4.06845 4.08171 4.08319 4.11895 5.14411 5.15619 5.16863 5.18906 5.20965 5.24652 5.33441 5.49330 5.52455 5.53940 5.55061 5.59081 5.75304 5.76745 5.79836 5.82730 5.83993 5.87582 50.03594 50.04267 50.04906 50.05902 50.07581 50.16964 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 -1.145422 0.381437 0.244548 0.376301 0.429349 0.350768 -0.686198 0.342789 -0.695119 0.290221 0.331271 0.364815 -0.710646 0.233408 -0.672725 0.282081 -0.716878 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900874 -0.012138 -0.023461 -0.047889 -0.014343 -0.001294 -1.00000 1.32753818e-01 -5.69710148e-01 -2.86943821e-01 6.24182529e+01 -9.87870338e-01 5.68182793e+01 1.90645742e-01 7.82736360e-01 5.54971527e+01 -3.8906 -0.0006 0.0007 0.0011 2.7296 5.9634 61.4699 64.8950 102.3912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.4693 64.8943 102.3911 112.0728 117.9327 134.6916 165.1496 187.6290 214.5725 236.2504 297.8730 306.6633 334.1371 383.2344 442.1007 459.8791 497.9161 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0.105434e+01 0.022982 0.052917 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.458059e+06 5.660921 13.034753 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3374 -1.4481 -0.7293 1.6561 -63.8571 -54.6170 -51.7255 -4.4461 0.2663 3.4644 -7.1239 2.1161 5.0077 -4.4461 0.2663 3.4644 20.6928 -14.5701 -12.2726 2.8241 -3.1524 9.1839 -14.6981 -1.7247 -6.9513 -10.5505 -858.3869 -428.2557 -321.5339 -37.3415 29.4536 -10.5490 29.3955 -1.5737 14.5883 -170.6658 -182.8972 -140.4890 -16.1294 -15.1206 -1.3644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007832 2.286E-9 2.975E-5 0.1386072 0.1517371 -458.1490461 -458.1481019 -458.2002581 -4.3470826,-0.9204533,5.2675358,3.7319359,0.3222654,1.4204679 C01 [X(H11O6)] -0.2771346 -0.3307781 -0.4881724 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0.000014192 -0.000009206 0.000020020 0.000006791 -0.000002191 0.000021328 -0.000021104 0.000040182 -0.000012323 -0.000052146 0.000011234 0.000015266 -0.000001407 -0.000010556 -0.000023611 -0.000012236 -0.000003690 0.000004067 -0.000003757 0.000005472 -0.000015495 0.000015853 -0.000042095 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:-.3201,.1937,-1.4096;.8062,1.1563,-.5171;-.4752,.2994,-2.3522;-1.3221,1.4573,-.5912;.5568,-1.155,-1.2263;1.3772,-1.3367,.8137;-1.5974,-.9075,.8119;-1.2995,-.6271,-.0813;1.2034,1.6743,.2339;.4242,2.1575,.5438;-.76,-.9314,1.3082;1.3333,.1031,1.3116;1.041,-2.0101,-.9771;.3244,-2.6325,-.8204;-1.7751,2.0015,.0991;-2.0522,1.3059,.7122;1.2443,-.8178,1.6295; 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:-.3201,.1937,-1.4096;.8062,1.1563,-.5171;-.4752,.2994,-2.3522;-1.3221,1.4573,-.5912;.5568,-1.155,-1.2263;1.3772,-1.3367,.8137;-1.5974,-.9075,.8119;-1.2995,-.6271,-.0813;1.2034,1.6743,.2339;.4242,2.1575,.5438;-.76,-.9314,1.3082;1.3333,.1031,1.3116;1.041,-2.0101,-.9771;.3244,-2.6325,-.8204;-1.7751,2.0015,.0991;-2.0522,1.3059,.7122;1.2443,-.8178,1.6295; 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/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7577675195 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) -0.0162591943 0.000000 1.729631 0.000000 0.961110 2.396645 0.000000 1.808418 2.150718 2.271400 0.000000 1.619125 2.430443 2.109017 3.279846 0.000000 3.188424 2.883093 4.016348 4.131106 2.206213 0.000000 2.789169 3.435528 3.567601 2.763467 2.975900 3.005361 0.000000 1.843188 2.793608 2.587444 2.145943 2.243964 2.910160 0.982474 0.000000 2.685954 0.995073 3.375849 2.665702 3.248820 3.071197 3.852782 3.414668 0.000000 2.868163 1.507960 3.556503 2.197276 3.758102 3.631899 3.681444 3.334042 0.967842 0.000000 2.974208 3.184864 3.872281 3.103125 2.864851 2.230786 0.973649 1.521278 3.434904 3.395319 0.000000 3.185393 2.175130 4.090546 3.536239 2.937063 1.524138 3.139987 3.066681 1.909616 2.374106 2.334956 0.000000 2.626148 3.208290 3.086042 4.213786 1.013819 1.942522 3.373026 2.862339 3.881734 4.479176 3.103169 3.128805 0.000000 2.958115 3.831395 3.403239 4.414776 1.549836 2.336189 3.055096 2.684250 4.520286 4.981558 2.932701 3.612084 0.961980 0.000000 2.767917 2.785208 3.255154 0.988890 4.142195 4.646656 3.000327 2.677343 2.999513 2.249286 3.330815 3.838754 5.018156 5.169909 0.000000 2.956183 3.115131 3.590335 1.501587 4.076775 4.330610 2.261796 2.220902 3.311121 2.624188 2.651481 3.642412 4.839130 4.848517 0.967756 0.000000 3.564639 2.949075 4.478703 4.085777 2.956617 0.975951 2.958270 3.071450 2.856509 3.271671 2.033053 0.978319 2.873545 3.184566 4.405392 4.027184 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:-.2863,-.6905,-1.2814;-.4952,1.0088,-1.0363;-.4509,-1.1276,-2.1214;-1.8979,-.5231,-.4782;1.3208,-.605,-1.1035;1.8995,.7403,.5465;-.0689,-1.3567,1.4183;-.1362,-1.3365,.4383;-.7228,1.8672,-.5874;-1.5532,1.6227,-.1543;.3994,-.5244,1.6079;.66,1.613,.7048;2.2998,-.5546,-.8451;2.435,-1.3571,-.3322;-2.6065,-.3355,.1855;-2.1762,-.6545,.9915;1.3841,1.213,1.2272; 2.0377454 1.3710297 1.2849808 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783245585 -458.300783246 1 4.568452780846e+02 -1.686256418977e+03 4.753688493214e+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. PT37.700S Tue Jul 18 13:26:08 2023 -18.96807 -18.96160 -18.96037 -18.96015 -18.95593 -18.91691 -0.86288 -0.85384 -0.84798 -0.84499 -0.83757 -0.76667 -0.37568 -0.36757 -0.36432 -0.36063 -0.35790 -0.28356 -0.25555 -0.25143 -0.24170 -0.23362 -0.21956 -0.16880 -0.16365 -0.15840 -0.15488 -0.15220 -0.12471 -0.12263 0.14685 0.18288 0.19587 0.21238 0.22550 0.24366 0.25120 0.25720 0.25878 0.28624 0.29404 0.29770 0.31346 0.31967 0.32267 0.33875 0.34537 0.34977 0.35549 0.36322 0.36881 0.37930 0.38987 0.39197 0.40071 0.40193 0.42094 0.42918 0.45188 0.46572 0.52586 0.54020 0.56326 0.57501 0.60712 0.65612 0.66997 0.67368 0.68060 0.68404 0.70589 0.73283 0.74664 0.75649 0.78507 0.79936 1.07614 1.09424 1.10884 1.12349 1.13003 1.14850 1.15560 1.16144 1.17093 1.17998 1.19016 1.19140 1.20821 1.22985 1.24645 1.25822 1.26863 1.32968 1.36726 1.40451 1.40873 1.42795 1.43292 1.46227 1.47082 1.50799 1.53045 1.53987 1.54581 1.57984 1.59114 1.61640 1.61839 1.67683 1.70070 1.70977 1.72296 1.75356 1.77332 1.79774 1.84444 1.88316 1.89427 1.92479 1.95568 1.97226 2.07202 2.18405 2.20565 2.22294 2.25925 2.33877 2.39256 2.42426 2.46774 2.57563 2.59523 2.64720 2.68563 2.72998 2.73979 2.80093 2.81915 2.84960 2.86660 2.88855 2.93114 2.95279 3.07056 3.21880 3.25578 3.26498 3.27075 3.27377 3.28321 3.28649 3.30139 3.31228 3.31375 3.32564 3.37520 3.39222 3.46827 3.47825 3.50448 3.52420 3.55475 3.82234 3.85090 3.85898 3.87451 3.93065 4.04090 4.06044 4.06845 4.08171 4.08319 4.11895 5.14411 5.15619 5.16863 5.18906 5.20965 5.24652 5.33441 5.49330 5.52455 5.53940 5.55061 5.59081 5.75304 5.76745 5.79836 5.82730 5.83993 5.87582 50.03594 50.04267 50.04906 50.05902 50.07581 50.16964 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 -1.145422 0.381437 0.244548 0.376301 0.429349 0.350768 -0.686198 0.342789 -0.695119 0.290221 0.331271 0.364815 -0.710646 0.233408 -0.672725 0.282081 -0.716878 -1.00000 0.3374 -1.4481 -0.7293 1.6561 -63.8571 -54.6170 -51.7255 -4.4461 0.2663 3.4644 -7.1239 2.1161 5.0077 -4.4461 0.2663 3.4644 20.6928 -14.5701 -12.2726 2.8241 -3.1524 9.1839 -14.6981 -1.7247 -6.9513 -10.5505 -858.3869 -428.2557 -321.5339 -37.3414 29.4536 -10.5490 29.3955 -1.5737 14.5883 -170.6658 -182.8972 -140.4890 -16.1294 -15.1206 -1.3644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007832 RMSD=2.301e-09 Dipole=-0.2771341,-0.330778,-0.4881725 Quadrupole=-4.347081,-0.9204535,5.2675345,3.7319368,0.3222643,1.4204679 PG=C01 [X(H11O6)] 0 -0.3200903864 0.1937392983 -1.4096313658 0 0.8062037279 1.1563185365 -0.5171477746 0 -0.4751945575 0.299375597 -2.3522427679 0 -1.3220615414 1.4573048993 -0.5911991236 0 0.5568083811 -1.1549607904 -1.2262634547 0 1.3771830381 -1.3366978131 0.8136712269 0 -1.5973682151 -0.9074717223 0.8119357541 0 -1.2994682599 -0.6270582276 -0.0813051397 0 1.2034213331 1.6742743027 0.2339244202 0 0.4242191056 2.1575417885 0.5437870778 0 -0.7600107486 -0.9313899836 1.3081745909 0 1.3332502533 0.1031472721 1.3115787211 0 1.040966942 -2.0101403574 -0.9770898886 0 0.3244008487 -2.632545494 -0.8204057364 0 -1.7751363707 2.0015104877 0.0990666233 0 -2.0522044322 1.3058719414 0.7121513368 0 1.2442741543 -0.8177907849 1.6294839728 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:-.3201,.1937,-1.4096;.8062,1.1563,-.5171;-.4752,.2994,-2.3522;-1.3221,1.4573,-.5912;.5568,-1.155,-1.2263;1.3772,-1.3367,.8137;-1.5974,-.9075,.8119;-1.2995,-.6271,-.0813;1.2034,1.6743,.2339;.4242,2.1575,.5438;-.76,-.9314,1.3082;1.3333,.1031,1.3116;1.041,-2.0101,-.9771;.3244,-2.6325,-.8204;-1.7751,2.0015,.0991;-2.0522,1.3059,.7122;1.2443,-.8178,1.6295; 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/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7577675195 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) -0.0162591943 0.000000 1.729631 0.000000 0.961110 2.396645 0.000000 1.808418 2.150718 2.271400 0.000000 1.619125 2.430443 2.109017 3.279846 0.000000 3.188424 2.883093 4.016348 4.131106 2.206213 0.000000 2.789169 3.435528 3.567601 2.763467 2.975900 3.005361 0.000000 1.843188 2.793608 2.587444 2.145943 2.243964 2.910160 0.982474 0.000000 2.685954 0.995073 3.375849 2.665702 3.248820 3.071197 3.852782 3.414668 0.000000 2.868163 1.507960 3.556503 2.197276 3.758102 3.631899 3.681444 3.334042 0.967842 0.000000 2.974208 3.184864 3.872281 3.103125 2.864851 2.230786 0.973649 1.521278 3.434904 3.395319 0.000000 3.185393 2.175130 4.090546 3.536239 2.937063 1.524138 3.139987 3.066681 1.909616 2.374106 2.334956 0.000000 2.626148 3.208290 3.086042 4.213786 1.013819 1.942522 3.373026 2.862339 3.881734 4.479176 3.103169 3.128805 0.000000 2.958115 3.831395 3.403239 4.414776 1.549836 2.336189 3.055096 2.684250 4.520286 4.981558 2.932701 3.612084 0.961980 0.000000 2.767917 2.785208 3.255154 0.988890 4.142195 4.646656 3.000327 2.677343 2.999513 2.249286 3.330815 3.838754 5.018156 5.169909 0.000000 2.956183 3.115131 3.590335 1.501587 4.076775 4.330610 2.261796 2.220902 3.311121 2.624188 2.651481 3.642412 4.839130 4.848517 0.967756 0.000000 3.564639 2.949075 4.478703 4.085777 2.956617 0.975951 2.958270 3.071450 2.856509 3.271671 2.033053 0.978319 2.873545 3.184566 4.405392 4.027184 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:-.2863,-.6905,-1.2814;-.4952,1.0088,-1.0363;-.4509,-1.1276,-2.1214;-1.8979,-.5231,-.4782;1.3208,-.605,-1.1035;1.8995,.7403,.5465;-.0689,-1.3567,1.4183;-.1362,-1.3365,.4383;-.7228,1.8672,-.5874;-1.5532,1.6227,-.1543;.3994,-.5244,1.6079;.66,1.613,.7048;2.2998,-.5546,-.8451;2.435,-1.3571,-.3322;-2.6065,-.3355,.1855;-2.1762,-.6545,.9915;1.3841,1.213,1.2272; 2.0377454 1.3710297 1.2849808 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783245585 -458.300783246 1 4.568452780846e+02 -1.686256418977e+03 4.753688493214e+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. PT446.900S Tue Jul 18 13:27:11 2023 -18.96807 -18.96160 -18.96037 -18.96015 -18.95593 -18.91691 -0.86288 -0.85384 -0.84798 -0.84499 -0.83757 -0.76667 -0.37568 -0.36757 -0.36432 -0.36063 -0.35790 -0.28356 -0.25555 -0.25143 -0.24170 -0.23362 -0.21956 -0.16880 -0.16365 -0.15840 -0.15488 -0.15220 -0.12471 -0.12263 0.14685 0.18288 0.19587 0.21238 0.22550 0.24366 0.25120 0.25720 0.25878 0.28624 0.29404 0.29770 0.31346 0.31967 0.32267 0.33875 0.34537 0.34977 0.35549 0.36322 0.36881 0.37930 0.38987 0.39197 0.40071 0.40193 0.42094 0.42918 0.45188 0.46572 0.52586 0.54020 0.56326 0.57501 0.60712 0.65612 0.66997 0.67368 0.68060 0.68404 0.70589 0.73283 0.74664 0.75649 0.78507 0.79936 1.07614 1.09424 1.10884 1.12349 1.13003 1.14850 1.15560 1.16144 1.17093 1.17998 1.19016 1.19140 1.20821 1.22985 1.24645 1.25822 1.26863 1.32968 1.36726 1.40451 1.40873 1.42795 1.43292 1.46227 1.47082 1.50799 1.53045 1.53987 1.54581 1.57984 1.59114 1.61640 1.61839 1.67683 1.70070 1.70977 1.72296 1.75356 1.77332 1.79774 1.84444 1.88316 1.89427 1.92479 1.95568 1.97226 2.07202 2.18405 2.20565 2.22294 2.25925 2.33877 2.39256 2.42426 2.46774 2.57563 2.59523 2.64720 2.68563 2.72998 2.73979 2.80093 2.81915 2.84960 2.86660 2.88855 2.93114 2.95279 3.07056 3.21880 3.25578 3.26498 3.27075 3.27377 3.28321 3.28649 3.30139 3.31228 3.31375 3.32564 3.37520 3.39222 3.46827 3.47825 3.50448 3.52420 3.55475 3.82234 3.85090 3.85898 3.87451 3.93065 4.04090 4.06044 4.06845 4.08171 4.08319 4.11895 5.14411 5.15619 5.16863 5.18906 5.20965 5.24652 5.33441 5.49330 5.52455 5.53940 5.55061 5.59081 5.75304 5.76745 5.79836 5.82730 5.83993 5.87582 50.03594 50.04267 50.04906 50.05902 50.07581 50.16964 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 -1.145422 0.381437 0.244548 0.376301 0.429349 0.350768 -0.686198 0.342789 -0.695119 0.290221 0.331271 0.364815 -0.710646 0.233408 -0.672725 0.282081 -0.716878 -1.00000 0.3374 -1.4481 -0.7293 1.6561 -63.8571 -54.6170 -51.7255 -4.4461 0.2663 3.4644 -7.1239 2.1161 5.0077 -4.4461 0.2663 3.4644 20.6928 -14.5701 -12.2726 2.8241 -3.1524 9.1839 -14.6981 -1.7247 -6.9513 -10.5505 -858.3869 -428.2557 -321.5339 -37.3414 29.4536 -10.5490 29.3955 -1.5737 14.5883 -170.6658 -182.8972 -140.4890 -16.1294 -15.1206 -1.3644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007832 RMSD=2.301e-09 Dipole=-0.2771341,-0.330778,-0.4881725 Quadrupole=-4.347081,-0.9204535,5.2675345,3.7319368,0.3222643,1.4204679 PG=C01 [X(H11O6)] 0 -0.3200903864 0.1937392983 -1.4096313658 0 0.8062037279 1.1563185365 -0.5171477746 0 -0.4751945575 0.299375597 -2.3522427679 0 -1.3220615414 1.4573048993 -0.5911991236 0 0.5568083811 -1.1549607904 -1.2262634547 0 1.3771830381 -1.3366978131 0.8136712269 0 -1.5973682151 -0.9074717223 0.8119357541 0 -1.2994682599 -0.6270582276 -0.0813051397 0 1.2034213331 1.6742743027 0.2339244202 0 0.4242191056 2.1575417885 0.5437870778 0 -0.7600107486 -0.9313899836 1.3081745909 0 1.3332502533 0.1031472721 1.3115787211 0 1.040966942 -2.0101403574 -0.9770898886 0 0.3244008487 -2.632545494 -0.8204057364 0 -1.7751363707 2.0015104877 0.0990666233 0 -2.0522044322 1.3058719414 0.7121513368 0 1.2442741543 -0.8177907849 1.6294839728 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=checkguess=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:-.3201,.1937,-1.4096;.8062,1.1563,-.5171;-.4752,.2994,-2.3522;-1.3221,1.4573,-.5912;.5568,-1.155,-1.2263;1.3772,-1.3367,.8137;-1.5974,-.9075,.8119;-1.2995,-.6271,-.0813;1.2034,1.6743,.2339;.4242,2.1575,.5438;-.76,-.9314,1.3082;1.3333,.1031,1.3116;1.041,-2.0101,-.9771;.3244,-2.6325,-.8204;-1.7751,2.0015,.0991;-2.0522,1.3059,.7122;1.2443,-.8178,1.6295; 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/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 295.7577675195 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) -0.0162591943 0.000000 1.729631 0.000000 0.961110 2.396645 0.000000 1.808418 2.150718 2.271400 0.000000 1.619125 2.430443 2.109017 3.279846 0.000000 3.188424 2.883093 4.016348 4.131106 2.206213 0.000000 2.789169 3.435528 3.567601 2.763467 2.975900 3.005361 0.000000 1.843188 2.793608 2.587444 2.145943 2.243964 2.910160 0.982474 0.000000 2.685954 0.995073 3.375849 2.665702 3.248820 3.071197 3.852782 3.414668 0.000000 2.868163 1.507960 3.556503 2.197276 3.758102 3.631899 3.681444 3.334042 0.967842 0.000000 2.974208 3.184864 3.872281 3.103125 2.864851 2.230786 0.973649 1.521278 3.434904 3.395319 0.000000 3.185393 2.175130 4.090546 3.536239 2.937063 1.524138 3.139987 3.066681 1.909616 2.374106 2.334956 0.000000 2.626148 3.208290 3.086042 4.213786 1.013819 1.942522 3.373026 2.862339 3.881734 4.479176 3.103169 3.128805 0.000000 2.958115 3.831395 3.403239 4.414776 1.549836 2.336189 3.055096 2.684250 4.520286 4.981558 2.932701 3.612084 0.961980 0.000000 2.767917 2.785208 3.255154 0.988890 4.142195 4.646656 3.000327 2.677343 2.999513 2.249286 3.330815 3.838754 5.018156 5.169909 0.000000 2.956183 3.115131 3.590335 1.501587 4.076775 4.330610 2.261796 2.220902 3.311121 2.624188 2.651481 3.642412 4.839130 4.848517 0.967756 0.000000 3.564639 2.949075 4.478703 4.085777 2.956617 0.975951 2.958270 3.071450 2.856509 3.271671 2.033053 0.978319 2.873545 3.184566 4.405392 4.027184 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:-.2863,-.6905,-1.2814;-.4952,1.0088,-1.0363;-.4509,-1.1276,-2.1214;-1.8979,-.5231,-.4782;1.3208,-.605,-1.1035;1.8995,.7403,.5465;-.0689,-1.3567,1.4183;-.1362,-1.3365,.4383;-.7228,1.8672,-.5874;-1.5532,1.6227,-.1543;.3994,-.5244,1.6079;.66,1.613,.7048;2.2998,-.5546,-.8451;2.435,-1.3571,-.3322;-2.6065,-.3355,.1855;-2.1762,-.6545,.9915;1.3841,1.213,1.2272; 2.0377454 1.3710297 1.2849808 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 333 RedAO= T EigKep= 2.68D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.304606108909 -458.319473383322 -0.014867274413 -458.319604063421 -0.000130680100 -458.319759618694 -0.000155555272 -458.319788635421 -0.000029016728 -458.319789498402 -0.000000862980 -458.319789732770 -0.000000234368 -458.319789738573 -0.000000005803 -458.319789738637 -0.000000000064 -458.319789738724 -0.000000000087 -458.319789739 10 4.567757289550e+02 -1.686401277167e+03 4.755642501481e+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. PT832.100S Tue Jul 18 13:28:56 2023 -18.96557 -18.95943 -18.95834 -18.95824 -18.95301 -18.91327 -0.85869 -0.84965 -0.84396 -0.84075 -0.83334 -0.76243 -0.37141 -0.36387 -0.36025 -0.35644 -0.35396 -0.28027 -0.25414 -0.25015 -0.24066 -0.23221 -0.21731 -0.16693 -0.16179 -0.15680 -0.15296 -0.15027 -0.12125 -0.11908 0.14764 0.18271 0.19514 0.21105 0.22449 0.24305 0.25032 0.25609 0.25854 0.28467 0.29265 0.29680 0.31062 0.31682 0.32081 0.33586 0.34455 0.35063 0.35298 0.36115 0.36765 0.37875 0.38812 0.38967 0.39691 0.40213 0.42118 0.42360 0.44284 0.45854 0.51117 0.52742 0.54307 0.56424 0.59173 0.62203 0.63793 0.64683 0.65365 0.66044 0.66511 0.67341 0.69295 0.70967 0.71973 0.73103 0.74046 0.75844 0.77318 0.78302 0.80385 0.83452 0.87212 0.87978 0.90867 0.92665 0.95037 0.95950 0.97240 0.98181 1.00557 1.01042 1.02095 1.04112 1.04365 1.05160 1.05414 1.06971 1.08508 1.09072 1.10477 1.11291 1.12112 1.12325 1.14290 1.15408 1.15751 1.16958 1.17081 1.18866 1.19550 1.20464 1.22237 1.23718 1.25146 1.26077 1.26711 1.28794 1.29831 1.30810 1.33338 1.34504 1.36395 1.39177 1.41358 1.44444 1.45164 1.46481 1.48199 1.49793 1.50921 1.52064 1.54814 1.57246 1.58986 1.60906 1.62375 1.63387 1.64415 1.67265 1.71066 1.71965 1.73238 1.74188 1.78285 1.79332 1.81579 1.83043 1.91635 1.93451 2.02103 2.03256 2.08301 2.11189 2.11997 2.16627 2.18363 2.21904 2.26678 2.31966 2.38729 2.49529 2.64501 2.80734 2.83266 2.84111 2.87910 2.89055 2.91869 2.96197 2.98667 3.00254 3.04693 3.12846 3.23441 3.24262 3.26703 3.29362 3.34176 3.35840 3.37208 3.41644 3.42446 3.44240 3.47487 3.49919 3.54920 3.55029 3.56291 3.58362 3.60373 3.61257 3.62817 3.63201 3.67087 3.68233 3.69825 3.70640 3.71543 3.73936 3.75252 3.75629 3.78394 3.90734 3.98236 4.04364 4.06574 4.11176 4.12804 4.15976 4.20243 4.23720 4.27003 4.27540 4.29577 4.29882 4.32019 4.32937 4.35238 4.38855 4.44790 4.46721 4.49158 4.54428 4.57370 4.61046 4.79731 4.81414 4.85546 4.89883 4.91384 4.95654 4.97213 5.03743 5.07485 5.09682 5.13548 5.15994 5.16592 5.17023 5.17383 5.18481 5.25701 5.29930 5.31182 5.32400 5.33279 5.34602 5.35755 5.37385 5.39167 5.40592 5.42318 5.42778 5.43862 5.44905 5.47725 5.48847 5.51772 5.52452 5.56490 5.58079 5.58865 5.59349 5.61092 5.61806 5.63012 5.64109 5.67183 5.72003 5.72893 5.74518 5.75814 5.76245 5.76916 5.77801 5.78837 5.80044 5.82712 5.86161 5.86925 5.90255 5.96114 5.96805 6.06010 6.11425 7.02468 7.09146 7.11703 7.13697 7.14736 7.17899 7.18469 7.19945 7.21110 7.22890 7.30891 14.48830 14.50122 14.51655 14.51942 14.52420 14.53195 14.53695 14.53941 14.54608 14.55358 14.57884 14.58855 14.58947 14.59702 14.60792 14.62872 14.68782 14.71863 14.79070 14.80029 14.81658 14.82203 14.83349 14.86035 15.15539 15.20797 15.24663 15.25285 15.25834 15.26514 50.16080 50.17272 50.18422 50.19205 50.20592 50.30076 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 -1.099044 0.418318 0.191103 0.441321 0.511567 0.336390 -0.746997 0.382168 -0.721656 0.272997 0.335758 0.366727 -0.721767 0.200383 -0.731173 0.281699 -0.717794 -1.00000 0.3443 -1.2732 -0.6091 1.4528 -62.8469 -54.1142 -51.1342 -4.1925 0.2187 3.1860 -6.8151 1.9176 4.8975 -4.1925 0.2187 3.1860 19.4881 -13.5701 -10.9208 2.5929 -2.5108 8.7482 -13.6410 -1.4435 -6.2381 -10.2810 -841.6493 -423.5437 -318.8686 -35.8651 27.4840 -10.4709 26.9030 -1.3121 13.8565 -171.3204 -180.8820 -138.4753 -15.5931 -14.1971 -0.1932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197897 RMSD=3.338e-09 Dipole=-0.2376783,-0.3093477,-0.4177503 Quadrupole=-4.1026351,-0.9231326,5.0257678,3.5551733,0.2003023,1.297967 PG=C01 [X(H11O6)] 0 -0.3200903864 0.1937392983 -1.4096313658 0 0.8062037279 1.1563185365 -0.5171477746 0 -0.4751945575 0.299375597 -2.3522427679 0 -1.3220615414 1.4573048993 -0.5911991236 0 0.5568083811 -1.1549607904 -1.2262634547 0 1.3771830381 -1.3366978131 0.8136712269 0 -1.5973682151 -0.9074717223 0.8119357541 0 -1.2994682599 -0.6270582276 -0.0813051397 0 1.2034213331 1.6742743027 0.2339244202 0 0.4242191056 2.1575417885 0.5437870778 0 -0.7600107486 -0.9313899836 1.3081745909 0 1.3332502533 0.1031472721 1.3115787211 0 1.040966942 -2.0101403574 -0.9770898886 0 0.3244008487 -2.632545494 -0.8204057364 0 -1.7751363707 2.0015104877 0.0990666233 0 -2.0522044322 1.3058719414 0.7121513368 0 1.2442741543 -0.8177907849 1.6294839728