Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization basicity/ CONF44 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.5701,-.8783,-1.2671;-1.1328,-.1429,-.7843;-.7511,-1.7654,-.8072;2.0267,2.5793,.2777;-1.3981,-3.7353,-.7293;.3847,1.6689,1.6291;1.8853,-.3406,-1.0256;2.1989,.0045,-1.8687;-1.9342,.8673,-.111;-1.4336,1.1534,.6999;1.962,.4091,-.3956;-2.7229,.4246,.2233;-1.055,-3.108,-.0829;-.2167,-3.489,.2025;1.9559,1.7411,.7482;2.7163,1.7253,1.3405;-.5099,1.5821,2.0119;-.7598,2.4781,2.2576;.4333,-.6566,-1.1686; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187989/Gau-2801.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187989/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/w #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 basicity/ CONF44 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 7 9 9 10 11 13 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 15 14 16 18 1.0443 1.0154 1.0323 1.4547 1.5555 0.9639 0.9639 1.8027 0.977 0.9635 0.9823 1.4928 0.995 0.9643 1.6608 1.7557 0.9639 0.964 0.9621 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 8 8 11 2 2 10 3 3 5 4 4 4 6 6 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 6 11 16 11 16 16 10 18 18 108.049 109.1729 108.5183 105.2158 107.975 107.4002 107.4421 106.991 105.123 108.6009 108.0058 104.5294 109.7209 109.9672 104.8421 106.9179 112.7437 112.6522 102.8679 104.7791 107.3212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 15 9 7 1 1 1 15 9 7 1 2 3 6 10 11 19 2 3 6 10 11 19 9 13 17 17 15 7 9 13 17 17 15 7 4 12 1 7 2 6 4 12 1 7 2 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.862 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 178.6343 173.5395 176.2536 175.3066 180.0946 180.214 180.039 181.8216 180.3385 179.4669 179.841 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 2 2 3 3 3 3 19 19 2 2 19 19 8 8 8 19 19 19 2 2 12 12 4 4 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 15 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 6 16 4 6 16 6 18 6 18 10 18 10 18 10 18 -104.5652 8.4803 137.9033 -109.0513 82.3805 -30.0018 -35.508 -147.8903 122.14 -124.7501 -119.7939 -6.684 16.3939 134.7053 -101.219 -97.7574 20.554 144.6297 44.2669 154.3311 157.6283 -92.3075 79.4375 -31.7452 -38.6175 -149.8002 -162.7997 86.0175 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 216 A 210 A 320 216 296.1602302698 19 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= 210 RedAO= T EigKep= 3.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 22 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00148 0.00206 0.00310 0.00387 0.00820 0.01278 0.01589 0.01647 0.01972 0.02080 0.02392 0.02682 0.03177 0.03257 0.03495 0.04041 0.04378 0.04639 0.05670 0.05706 0.06026 0.06472 0.06758 0.07454 0.08066 0.08445 0.08755 0.09176 0.09985 0.10274 0.11227 0.11493 0.11868 0.13242 0.13947 0.15658 0.15794 0.37701 0.41425 0.44341 0.47112 0.50387 0.51432 0.54087 0.54591 0.54618 0.54642 0.54837 0.55041 0.55295 -5.97510710e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 1.94725 1.91174 1.94049 2.86501 3.00239 1.82742 1.82694 3.42462 1.85247 1.82538 1.86019 2.88374 1.87220 1.82546 3.24880 3.34012 1.82698 1.82734 1.82443 1.90534 1.90233 1.90009 1.84758 1.93578 1.92534 1.88778 1.92564 1.84837 1.94364 1.93121 1.83480 1.94115 1.93834 1.83503 1.83024 1.96778 1.95413 1.86882 1.83521 1.93612 3.10961 3.12753 3.05935 3.05953 3.08148 3.16682 3.10225 3.12970 3.13455 3.13452 3.08487 3.12392 -1.91460 0.13349 2.28984 -1.94526 1.52978 -0.49406 -0.55057 -2.57440 2.23791 -2.00769 -1.96877 0.06881 0.21296 2.30866 -1.85025 -1.88851 0.20720 2.33147 0.67515 2.66169 2.73597 -1.56068 1.60303 -0.45512 -0.48330 -2.54145 -2.60345 1.62158 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 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 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00005 0.00031 -0.00009 -0.00000 0.00000 -0.00008 0.00000 0.00000 0.00001 -0.00016 0.00001 -0.00000 -0.00013 -0.00008 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00005 -0.00000 -0.00013 0.00012 -0.00023 -0.00006 -0.00001 0.00035 -0.00004 0.00001 0.00052 0.00002 0.00001 -0.00046 0.00001 -0.00009 0.00025 -0.00001 0.00032 -0.00008 -0.00003 0.00014 0.00007 0.00014 0.00012 0.00004 0.00005 0.00004 0.00005 0.00002 0.00002 -0.00024 -0.00025 -0.00026 -0.00027 0.00038 0.00057 0.00037 0.00055 -0.00079 -0.00058 -0.00081 -0.00060 -0.00024 0.00013 -0.00018 -0.00017 0.00020 -0.00011 -0.00005 0.00025 -0.00026 0.00004 -0.00015 -0.00063 -0.00018 -0.00066 0.00022 -0.00027 0.00006 0.00002 0.00006 -0.00031 -0.00008 -0.00000 -0.00000 -0.00013 -0.00000 -0.00001 -0.00001 -0.00010 -0.00003 -0.00000 0.00022 0.00022 -0.00001 -0.00000 -0.00001 0.00019 -0.00001 -0.00012 0.00006 0.00002 -0.00013 0.00005 -0.00001 0.00002 -0.00029 -0.00003 -0.00000 0.00015 -0.00005 -0.00001 -0.00025 0.00008 0.00008 -0.00008 0.00004 -0.00005 0.00009 -0.00002 0.00020 -0.00011 0.00029 -0.00005 0.00010 0.00019 -0.00006 0.00006 -0.00010 -0.00000 -0.00001 -0.00001 -0.00015 -0.00015 -0.00008 -0.00010 -0.00002 -0.00004 0.00016 -0.00003 0.00013 -0.00007 0.00005 0.00011 0.00010 -0.00001 0.00004 0.00004 0.00003 0.00002 0.00003 0.00001 -0.00015 -0.00010 -0.00005 -0.00000 -0.00005 0.00000 -0.00000 0.00004 0.00011 -0.00001 -0.00017 -0.00000 -0.00000 -0.00021 0.00000 -0.00001 -0.00000 -0.00026 -0.00002 -0.00000 0.00010 0.00013 -0.00000 -0.00000 -0.00001 0.00016 -0.00002 -0.00007 0.00006 -0.00011 -0.00001 -0.00018 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00067 -0.00002 0.00001 -0.00071 0.00010 -0.00001 0.00017 0.00003 0.00026 0.00001 -0.00005 0.00035 -0.00004 0.00043 0.00006 0.00014 0.00023 -0.00002 0.00011 -0.00008 0.00002 -0.00025 -0.00026 -0.00041 -0.00042 0.00030 0.00046 0.00035 0.00051 -0.00063 -0.00061 -0.00068 -0.00067 -0.00019 0.00024 -0.00007 -0.00019 0.00025 -0.00007 -0.00002 0.00026 -0.00023 0.00005 -0.00030 -0.00074 -0.00023 -0.00067 0.00017 -0.00027 1.94725 1.91177 1.94060 2.86500 3.00222 1.82742 1.82694 3.42441 1.85247 1.82538 1.86019 2.88348 1.87218 1.82546 3.24890 3.34025 1.82698 1.82734 1.82443 1.90549 1.90231 1.90002 1.84764 1.93567 1.92533 1.88760 1.92558 1.84838 1.94370 1.93114 1.83481 1.94182 1.93832 1.83504 1.82953 1.96787 1.95412 1.86899 1.83524 1.93638 3.10961 3.12748 3.05969 3.05949 3.08191 3.16688 3.10239 3.12994 3.13453 3.13463 3.08479 3.12394 -1.91485 0.13322 2.28943 -1.94568 1.53007 -0.49360 -0.55022 -2.57389 2.23728 -2.00831 -1.96946 0.06814 0.21277 2.30890 -1.85033 -1.88869 0.20744 2.33140 0.67514 2.66195 2.73574 -1.56063 1.60273 -0.45586 -0.48353 -2.54212 -2.60328 1.62131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001114 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.908957e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 7 9 9 10 11 13 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 15 14 16 18 1.0304 1.0116 1.0269 1.5161 1.5888 0.967 0.9668 1.8122 0.9803 0.966 0.9844 1.526 0.9907 0.966 1.7192 1.7675 0.9668 0.967 0.9654 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 8 8 11 2 2 10 3 3 5 4 4 4 6 6 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 6 11 16 11 16 16 10 18 18 109.1677 108.9953 108.8672 105.8586 110.9123 110.3138 108.1617 110.3313 105.9039 111.3622 110.6501 105.1263 111.2199 111.0587 105.1395 104.8651 112.7453 111.9636 107.0753 105.15 110.9315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 15 9 7 1 1 1 15 9 7 2 3 6 10 11 19 2 3 6 10 11 9 13 17 17 15 7 9 13 17 17 15 4 12 1 7 2 6 4 12 1 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1673 -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 = 0.0 179.1942 175.2877 175.2983 176.556 181.4455 177.7458 179.3188 179.5965 179.5949 176.7501 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 2 2 3 3 3 3 19 19 2 2 19 19 8 8 8 19 19 19 2 2 12 12 4 4 11 11 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 6 16 4 6 16 6 18 6 18 10 18 10 18 10 -109.6982 7.6482 131.1983 -111.4553 87.6497 -28.3075 -31.5451 -147.5023 128.2227 -115.0324 -112.8023 3.9426 12.2014 132.2766 -106.0116 -108.2036 11.8716 133.5834 38.6835 152.5035 156.7597 -89.4203 91.847 -26.0764 -27.6909 -145.6142 -149.1669 -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) -0.0137397216 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.5701,-.8783,-1.2671;-1.1328,-.1429,-.7844;-.7511,-1.7654,-.8072;2.0268,2.5793,.2777;-1.3981,-3.7353,-.7293;.3847,1.6689,1.6291;1.8853,-.3406,-1.0256;2.1989,.0045,-1.8687;-1.9342,.8673,-.111;-1.4336,1.1534,.6999;1.962,.4091,-.3956;-2.7229,.4246,.2233;-1.0549,-3.108,-.0829;-.2168,-3.489,.2025;1.9559,1.7411,.7482;2.7163,1.7253,1.3405;-.5099,1.5821,2.0119;-.7598,2.4781,2.2576;.4333,-.6566,-1.1686; 0.000000 1.044250 0.000000 1.015439 1.666927 0.000000 4.591892 4.303668 5.269707 0.000000 3.022736 3.602546 2.074888 7.253805 0.000000 3.973396 3.377920 4.361176 2.313311 6.159981 0.000000 2.525171 3.034161 3.004652 3.200675 4.732022 3.651938 0.000000 2.968039 3.506909 3.600275 3.356525 5.312539 4.277392 0.963548 0.000000 2.498895 1.454717 2.969142 4.332572 4.674808 3.007993 4.108986 4.573500 0.000000 2.956793 1.993488 3.355095 3.766422 5.093425 2.106082 4.027948 4.594951 0.995017 0.000000 2.971345 3.167652 3.501242 2.273168 5.345795 2.859016 0.982264 1.545985 3.933385 3.644795 0.000000 2.924632 1.966188 3.121939 5.215863 4.468516 3.630720 4.835360 5.364514 0.964291 1.555815 4.725681 0.000000 2.570764 3.047895 1.555500 6.478614 0.963890 5.274659 4.146326 4.844056 4.071505 4.349193 4.644329 3.918598 0.000000 3.016627 3.606794 2.067776 6.470171 1.524607 5.385195 3.979810 4.725470 4.693119 4.824897 4.505509 4.647336 0.963927 0.000000 4.159750 3.929176 4.694914 0.963911 6.589576 1.802668 2.735797 3.150091 4.078550 3.440437 1.755672 4.888762 5.767947 5.689587 0.000000 4.937572 4.777192 5.368496 1.527922 7.143579 2.350042 3.249176 3.678079 4.946785 4.237889 2.305526 5.703129 6.293612 6.089900 0.964033 0.000000 4.099887 3.344056 4.383061 3.230620 6.047921 0.977016 4.319712 4.988600 2.654484 1.660809 3.644496 3.071844 5.165458 5.392168 2.775339 3.298492 0.000000 4.870876 4.032715 5.234593 3.419806 6.923571 1.536186 5.071557 5.647963 3.095892 2.153023 4.327626 3.494209 6.063830 6.334419 3.193166 3.673001 0.962143 0.000000 1.032346 1.692421 1.662149 3.886147 3.609047 3.638332 1.492829 2.011158 3.007654 3.202035 2.017520 3.615017 3.066440 3.213231 3.426580 4.145094 4.002161 4.794712 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4146,.2531,-.8629;.8457,-.6193,-.9383;2.0855,.1272,-.1111;-3.0884,1.0611,-.4687;3.9945,.0128,.694;-2.1234,-.7061,.6702;-.0983,2.185,-.2667;-.229,2.7167,-1.0595;.0719,-1.8469,-1.0407;-.6469,-1.8045,-.354;-.9829,1.8126,-.0573;.6475,-2.5672,-.7583;3.1032,-.1013,1.0429;2.9988,.6157,1.6786;-2.5063,1.0157,.2983;-2.9961,1.4499,1.006;-1.8258,-1.6273,.8023;-2.5747,-2.1681,.5331;.7947,1.0422,-.6203; 1.7432786 1.0738577 0.8089822 -19.16553 -19.15273 -19.15256 -19.14112 -19.13754 -19.13181 -1.07417 -1.04553 -1.04038 -1.03365 -1.02315 -1.01378 -0.57275 -0.57071 -0.55324 -0.55284 -0.54991 -0.54516 -0.53918 -0.44902 -0.43745 -0.42498 -0.40984 -0.40086 -0.38892 -0.35103 -0.34527 -0.34130 -0.33761 -0.33132 0.00403 0.03004 0.04632 0.06218 0.07901 0.09587 0.11020 0.11372 0.11807 0.13019 0.13411 0.14046 0.15105 0.15733 0.16439 0.17392 0.18746 0.18897 0.20138 0.20384 0.21434 0.22111 0.23351 0.24165 0.25141 0.26244 0.27146 0.27791 0.28864 0.30008 0.31117 0.32366 0.33902 0.34273 0.35583 0.39141 0.44058 0.47653 0.48442 0.49938 0.50255 0.50837 0.51513 0.52925 0.56424 0.58336 0.59501 0.63657 0.65396 0.66328 0.89408 0.90869 0.91600 0.93709 0.94238 0.96397 0.97550 0.98077 1.00133 1.01142 1.01466 1.03054 1.04685 1.05575 1.08341 1.10091 1.10397 1.12694 1.14228 1.18466 1.22395 1.24835 1.26539 1.28164 1.28270 1.29732 1.31378 1.32392 1.34010 1.37269 1.40920 1.41258 1.42187 1.44131 1.48530 1.49544 1.57636 1.58924 1.59858 1.62232 1.63125 1.64142 1.67534 1.68633 1.71390 1.75276 1.79794 1.86160 1.89552 1.96579 1.96801 1.99773 2.00289 2.02718 2.04379 2.08409 2.15352 2.22835 2.27002 2.28744 2.34492 2.38595 2.39719 2.55808 2.56070 2.56565 2.58579 2.60924 2.65702 2.66914 2.71389 2.72863 2.76151 2.78375 2.80310 2.83908 3.08355 3.08667 3.09563 3.10966 3.12438 3.13012 3.14928 3.15716 3.18197 3.21677 3.27990 3.28277 3.28743 3.29647 3.29920 3.31421 3.33187 3.49324 3.62625 3.65564 3.67285 3.71489 3.74165 3.84467 3.87267 3.87965 3.88365 3.91353 3.91888 3.93178 4.94297 4.96307 4.97260 4.98903 5.03521 5.12801 5.33751 5.35969 5.39362 5.41607 5.43483 5.58579 5.59436 5.64706 5.65989 5.66983 5.77456 5.82510 49.83612 49.86755 49.87611 49.89668 49.90906 49.93541 1-A. -2.0265 3.2888 0.0774 3.8638 9.9815 -24.5239 -39.5129 -3.5955 5.0615 0.0119 27.9999 -6.5055 -21.4945 -3.5955 5.0615 0.0119 1.4643 -7.7327 8.3126 -18.7323 27.2583 21.9607 0.9389 24.1008 -13.8445 8.2299 -243.2997 -410.9369 -187.5836 4.0784 52.9436 -19.7861 -31.6242 21.5001 2.6432 -152.4594 -148.8569 -112.6025 42.9363 -7.6552 -8.2618 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6422,-.9099,-1.258;-1.2265,-.2229,-.7594;-.7736,-1.8223,-.8412;2.275,2.5903,.4011;-1.2277,-3.9131,-.8561;.4127,1.7968,1.5801;1.8224,-.2839,-1.0351;2.1772,.0247,-1.8789;-2.0531,.8431,-.0673;-1.5265,1.1964,.6938;1.9402,.4627,-.4046;-2.848,.4532,.319;-1.0079,-3.251,-.1868;-.1967,-3.5725,.2294;2.052,1.7425,.8094;2.7595,1.5754,1.447;-.4962,1.7673,1.9461;-.7058,2.6815,2.1753;.3442,-.6406,-1.1636; 0.000000 1.030442 0.000000 1.011647 1.664266 0.000000 4.849104 4.639155 5.505282 0.000000 3.086050 3.691448 2.139615 7.492892 0.000000 4.061230 3.498549 4.513089 2.342637 6.420982 0.000000 2.552589 3.061937 3.023789 3.244770 4.744058 3.627134 0.000000 3.034478 3.591606 3.632537 3.433644 5.305269 4.268299 0.965951 0.000000 2.545756 1.516096 3.056149 4.690907 4.891272 3.115068 4.150393 4.674015 0.000000 3.004617 2.053401 3.469232 4.059555 5.347744 2.215012 4.049115 4.659261 0.990728 0.000000 3.046482 3.259437 3.574422 2.299478 5.420992 2.837568 0.984371 1.556187 4.025451 3.709742 0.000000 3.034834 2.061405 3.290451 5.551483 4.803213 3.745331 4.918256 5.501510 0.965992 1.561790 4.842508 0.000000 2.600346 3.089453 1.588797 6.726318 0.966775 5.533548 4.187322 4.872183 4.227018 4.563254 4.746591 4.166837 0.000000 3.082279 3.641181 2.131284 6.642219 1.535300 5.570073 4.060886 4.797966 4.799131 4.972577 4.609930 4.821187 0.966795 0.000000 4.309065 4.131941 4.839053 0.967031 6.746581 1.812232 2.749830 3.192736 4.292926 3.621729 1.767515 5.090425 5.940573 5.800250 0.000000 5.006527 4.898055 5.409547 1.535793 7.164199 2.361003 3.239813 3.715567 5.098095 4.368128 2.310345 5.828861 6.336930 6.059955 0.966989 0.000000 4.177894 3.437229 4.553173 3.277847 6.376077 0.980286 4.297825 4.981412 2.707787 1.719190 3.628160 3.147238 5.476691 5.616996 2.790351 3.299348 0.000000 4.968779 4.161636 5.421021 3.470047 7.276647 1.545231 5.048921 5.639670 3.197535 2.252472 4.310353 3.605523 6.392509 6.569463 3.217502 3.709697 0.965449 0.000000 1.026863 1.674836 1.658233 4.076178 3.643417 3.670695 1.526012 2.077033 3.024943 3.213153 2.083431 3.685771 3.097774 3.290751 3.533969 4.190470 4.021841 4.825675 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4678,.1312,-.8556;.9291,-.7472,-.8529;2.1541,.1021,-.1128;-3.2201,1.2697,-.3645;4.1227,.2386,.714;-2.2405,-.6157,.6223;-.0863,2.1092,-.4221;-.1922,2.6452,-1.2186;.0908,-2.0095,-.9028;-.6777,-1.8943,-.2883;-.9901,1.8008,-.1833;.5934,-2.7599,-.5602;3.2389,.0302,1.0457;3.0597,.6971,1.7225;-2.5513,1.1444,.3227;-2.9002,1.6002,1.1008;-1.9958,-1.5546,.7619;-2.7783,-2.0598,.5078;.828,.9162,-.686; 1.7263329 1.0078890 0.7601945 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 4.05D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 -7.97295422e-01 1.29389638e+00 3.04681465e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.000147018 -0.000209430 -0.000516496 0.001340401 -0.002076117 -0.001093078 0.000269598 0.001976645 -0.001259388 -0.000289288 0.002868419 -0.001893555 -0.002136632 -0.002184252 -0.002167140 0.003481147 0.000046510 -0.001399910 0.001102087 -0.001584286 0.000397691 0.001656316 0.000435110 -0.002653335 -0.001062443 0.002077344 -0.000005503 0.000150636 0.000033700 0.000006553 0.000114747 0.001923473 0.001820016 -0.002761457 -0.000534610 0.000192589 -0.001044695 0.000579570 0.001253951 0.002987916 -0.001244140 0.002064747 -0.001419269 -0.002032692 0.000260941 0.002323558 -0.000617940 0.002147739 -0.001076687 -0.002108576 0.001085706 -0.001260216 0.003264839 0.001730784 -0.002522738 -0.000613568 0.000027689 0.003481147 0.001625575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.317768933574 -459.317769575229 -0.000000641655 -459.317769573864 0.000000001364 -459.317769583911 -0.000000010046 -459.317769584038 -0.000000000127 -459.317769584048 -0.000000000011 -459.317769584 6 4.576768994087e+02 -1.658221218631e+03 4.498728071796e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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) PT4594.200S Tue Jul 18 19:14:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.756583 0.539854 0.520216 0.320612 0.338974 0.431013 -0.753295 0.335537 -0.745297 0.459014 0.461622 0.329327 -0.636760 0.335387 -0.629370 0.330722 -0.741479 0.328482 0.532027 1.00000 -19.17612 -19.15225 -19.15159 -19.14033 -19.13715 -19.13009 -1.08083 -1.04254 -1.03752 -1.02928 -1.02186 -1.01161 -0.57933 -0.57700 -0.55190 -0.55148 -0.54833 -0.54419 -0.53707 -0.44695 -0.43529 -0.42239 -0.40873 -0.39962 -0.38952 -0.35007 -0.34485 -0.34112 -0.33810 -0.32960 0.00372 0.02920 0.04502 0.06075 0.07957 0.09565 0.10992 0.11379 0.11845 0.12586 0.13076 0.14143 0.14981 0.15710 0.16348 0.17466 0.18056 0.18599 0.20169 0.20523 0.21295 0.22211 0.22798 0.23451 0.24634 0.25871 0.26719 0.27092 0.28828 0.29441 0.30387 0.31277 0.33031 0.34009 0.34910 0.37884 0.43982 0.47802 0.48566 0.49417 0.50193 0.50767 0.51033 0.53643 0.55658 0.57445 0.59211 0.63795 0.64546 0.65705 0.88668 0.91101 0.92725 0.93816 0.94791 0.95848 0.97182 0.99022 1.00416 1.00927 1.01260 1.02407 1.04402 1.05213 1.07446 1.09341 1.10222 1.12194 1.15562 1.19790 1.21770 1.25706 1.26845 1.27327 1.27980 1.30004 1.30258 1.31483 1.32518 1.35630 1.39255 1.40275 1.41325 1.42885 1.46065 1.48286 1.57152 1.57854 1.58209 1.60544 1.61572 1.62937 1.67058 1.67647 1.69799 1.75120 1.79588 1.86908 1.89391 1.96361 1.96609 2.00399 2.00943 2.03191 2.05757 2.08063 2.12314 2.22684 2.25113 2.25975 2.32632 2.35734 2.37402 2.53095 2.55381 2.55919 2.56236 2.58128 2.61786 2.63091 2.69121 2.71464 2.73665 2.77542 2.78321 2.81075 3.08799 3.09073 3.09319 3.11049 3.12217 3.12554 3.14329 3.15427 3.17163 3.21214 3.27058 3.27685 3.28472 3.28663 3.29022 3.30482 3.32471 3.51539 3.64786 3.66269 3.67372 3.70379 3.72948 3.82996 3.85544 3.86828 3.87385 3.89962 3.90782 3.91748 4.94197 4.95678 4.96619 4.98233 5.03397 5.10028 5.33877 5.34773 5.38046 5.40528 5.42220 5.58240 5.58620 5.64090 5.64982 5.66574 5.74027 5.77139 49.82879 49.86472 49.86942 49.89098 49.90056 49.92180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.728967 0.538763 0.524566 0.324419 0.339542 0.428534 -0.760509 0.338058 -0.748609 0.449260 0.459099 0.331528 -0.644306 0.336085 -0.631753 0.328183 -0.743661 0.326523 0.533247 1.00000 -7.12175459e-01 1.53568057e+00 1.79125344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8102 3.9033 0.4553 4.3266 10.3772 -23.0385 -38.1719 -3.4390 5.2041 -0.3633 27.3216 -6.0941 -21.2275 -3.4390 5.2041 -0.3633 -0.0333 -7.8824 8.2071 -19.1576 37.0775 22.0757 1.8472 27.0025 -9.5675 6.9395 -272.8704 -411.2826 -172.8049 26.4308 56.8741 -31.3085 -34.0280 22.9624 1.8509 -153.0844 -160.0400 -108.1806 48.3293 -5.8124 -7.2779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.3177696 5.545E-9 1.283E-5 -0.3821631,13.2012789,-12.8191158,10.9836526,-0.0616949,8.5246986 C01 [X(H13O6)] 1.6915676 0.1330708 -0.1359628 -0.000019594 -0.000005917 0.000004055 -0.000010516 0.000028452 0.000003441 0.000015408 -0.000012540 -0.000014237 0.000008062 -0.000004331 -0.000004913 0.000009387 0.000008995 -0.000006224 -0.000008249 -0.000015867 -0.000012793 0.000004280 0.000008882 -0.000001475 0.000004492 -0.000003128 0.000006833 0.000021580 -0.000017278 -0.000005320 -0.000023504 -0.000010059 -0.000026611 -0.000019053 -0.000012576 -0.000006961 -0.000002385 -0.000001771 -0.000003615 0.000009227 -0.000013183 0.000023280 0.000000382 0.000002316 0.000003132 -0.000007366 0.000029131 0.000027225 -0.000002375 0.000010940 -0.000000859 0.000011414 0.000016682 0.000011321 -0.000009409 -0.000004546 -0.000005385 0.000018217 -0.000004201 0.000009107 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6422,-.9099,-1.258;-1.2265,-.2229,-.7594;-.7736,-1.8223,-.8412;2.275,2.5903,.4011;-1.2277,-3.9131,-.8561;.4127,1.7968,1.5801;1.8224,-.2839,-1.0351;2.1772,.0247,-1.8789;-2.0531,.8431,-.0673;-1.5265,1.1964,.6938;1.9402,.4627,-.4046;-2.848,.4532,.319;-1.0079,-3.251,-.1868;-.1967,-3.5725,.2294;2.052,1.7425,.8094;2.7595,1.5754,1.447;-.4962,1.7673,1.9461;-.7058,2.6815,2.1753;.3442,-.6406,-1.1636; Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization basicity/ CONF44 water EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6422,-.9099,-1.258;-1.2265,-.2229,-.7594;-.7736,-1.8223,-.8412;2.275,2.5903,.4011;-1.2277,-3.9131,-.8561;.4127,1.7968,1.5801;1.8224,-.2839,-1.0351;2.1772,.0247,-1.8789;-2.0531,.8431,-.0673;-1.5265,1.1964,.6938;1.9402,.4627,-.4046;-2.848,.4532,.319;-1.0079,-3.251,-.1868;-.1967,-3.5725,.2294;2.052,1.7425,.8094;2.7595,1.5754,1.447;-.4962,1.7673,1.9461;-.7058,2.6815,2.1753;.3442,-.6406,-1.1636; Optimization basicity/ CONF44 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/water/CONF44/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 7 9 9 10 11 13 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 15 14 16 18 1.0304 1.0116 1.0269 1.5161 1.5888 0.967 0.9668 1.8122 0.9803 0.966 0.9844 1.526 0.9907 0.966 1.7192 1.7675 0.9668 0.967 0.9654 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 8 8 11 2 2 10 3 3 5 4 4 4 6 6 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 6 11 16 11 16 16 10 18 18 109.1677 108.9953 108.8672 105.8586 110.9123 110.3138 108.1617 110.3313 105.9039 111.3622 110.6501 105.1263 111.2199 111.0587 105.1395 104.8651 112.7453 111.9636 107.0753 105.15 110.9315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 15 9 7 1 1 1 15 9 7 1 2 3 6 10 11 19 2 3 6 10 11 19 9 13 17 17 15 7 9 13 17 17 15 7 4 12 1 7 2 6 4 12 1 7 2 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.1673 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 179.1942 175.2877 175.2983 176.556 181.4455 177.7458 179.3188 179.5965 179.5949 176.7501 178.9874 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 2 2 3 3 3 3 19 19 2 2 19 19 8 8 8 19 19 19 2 2 12 12 4 4 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 15 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 6 16 4 6 16 6 18 6 18 10 18 10 18 10 18 -109.6982 7.6482 131.1983 -111.4553 87.6497 -28.3075 -31.5451 -147.5023 128.2227 -115.0324 -112.8023 3.9426 12.2014 132.2766 -106.0116 -108.2036 11.8716 133.5834 38.6835 152.5035 156.7597 -89.4203 91.847 -26.0764 -27.6909 -145.6142 -149.1669 92.9097 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. 0.00024 0.00060 0.00150 0.00178 0.00209 0.00440 0.00476 0.00583 0.00636 0.00776 0.00897 0.00968 0.01008 0.01161 0.01233 0.01371 0.01487 0.01511 0.01717 0.01816 0.01867 0.01981 0.02012 0.02267 0.02593 0.02742 0.02851 0.03205 0.03565 0.03614 0.03715 0.05198 0.06267 0.06638 0.06901 0.07118 0.07744 0.08625 0.33793 0.34734 0.39091 0.43100 0.45444 0.46652 0.52048 0.52138 0.52318 0.52368 0.52423 0.52427 0.52579 Angle between quadratic step and forces= 59.71 degrees. 1 2 3 0.00143171 0.00000156 0.00000000 0.00000113 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 1.94725 1.91174 1.94049 2.86501 3.00239 1.82742 1.82694 3.42462 1.85247 1.82538 1.86019 2.88374 1.87220 1.82546 3.24880 3.34012 1.82698 1.82734 1.82443 1.90534 1.90233 1.90009 1.84758 1.93578 1.92534 1.88778 1.92564 1.84837 1.94364 1.93121 1.83480 1.94115 1.93834 1.83503 1.83024 1.96778 1.95413 1.86882 1.83521 1.93612 3.10961 3.12753 3.05935 3.05953 3.08148 3.16682 3.10225 3.12970 3.13455 3.13452 3.08487 3.12392 -1.91460 0.13349 2.28984 -1.94526 1.52978 -0.49406 -0.55057 -2.57440 2.23791 -2.00769 -1.96877 0.06881 0.21296 2.30866 -1.85025 -1.88851 0.20720 2.33147 0.67515 2.66169 2.73597 -1.56068 1.60303 -0.45512 -0.48330 -2.54145 -2.60345 1.62158 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00004 -0.00000 -0.00111 0.00037 -0.00001 0.00000 -0.00059 0.00000 -0.00001 -0.00008 -0.00000 -0.00008 0.00001 0.00073 0.00115 -0.00001 -0.00001 -0.00001 0.00019 -0.00012 -0.00023 0.00004 0.00031 0.00049 -0.00046 0.00021 0.00001 -0.00131 -0.00013 -0.00002 0.00244 -0.00035 -0.00001 -0.00285 0.00079 0.00009 0.00043 -0.00001 -0.00018 -0.00033 0.00010 0.00128 -0.00045 0.00108 -0.00002 0.00015 0.00003 -0.00028 0.00013 -0.00002 -0.00005 -0.00154 -0.00100 -0.00155 -0.00100 -0.00017 0.00000 0.00018 0.00034 0.00054 -0.00041 0.00038 -0.00058 0.00125 0.00241 0.00170 0.00033 0.00149 0.00079 0.00148 0.00165 0.00142 0.00158 -0.00253 -0.00275 -0.00182 -0.00204 -0.00057 -0.00079 0.00026 -0.00004 -0.00000 -0.00111 0.00037 -0.00001 0.00000 -0.00059 0.00000 -0.00001 -0.00008 -0.00000 -0.00008 0.00001 0.00073 0.00115 -0.00001 -0.00001 -0.00001 0.00019 -0.00012 -0.00023 0.00003 0.00031 0.00049 -0.00046 0.00021 0.00001 -0.00131 -0.00013 -0.00002 0.00244 -0.00035 -0.00001 -0.00285 0.00078 0.00008 0.00043 -0.00001 -0.00018 -0.00033 0.00010 0.00128 -0.00045 0.00108 -0.00002 0.00015 0.00003 -0.00028 0.00013 -0.00002 -0.00005 -0.00154 -0.00100 -0.00155 -0.00100 -0.00017 0.00000 0.00018 0.00034 0.00054 -0.00041 0.00038 -0.00058 0.00125 0.00241 0.00170 0.00033 0.00149 0.00079 0.00148 0.00165 0.00142 0.00158 -0.00254 -0.00275 -0.00182 -0.00204 -0.00057 -0.00079 1.94751 1.91170 1.94048 2.86389 3.00276 1.82741 1.82694 3.42404 1.85248 1.82537 1.86011 2.88374 1.87212 1.82547 3.24953 3.34127 1.82697 1.82733 1.82442 1.90552 1.90221 1.89986 1.84762 1.93610 1.92583 1.88732 1.92586 1.84839 1.94233 1.93108 1.83478 1.94359 1.93799 1.83502 1.82740 1.96856 1.95422 1.86925 1.83520 1.93594 3.10928 3.12763 3.06063 3.05908 3.08256 3.16681 3.10240 3.12974 3.13427 3.13465 3.08485 3.12387 -1.91614 0.13249 2.28830 -1.94626 1.52961 -0.49406 -0.55039 -2.57406 2.23845 -2.00811 -1.96840 0.06823 0.21420 2.31107 -1.84855 -1.88818 0.20869 2.33226 0.67663 2.66333 2.73739 -1.55910 1.60050 -0.45787 -0.48512 -2.54349 -2.60403 1.62079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.004266 0.001432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.396128e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 291.3573351771 19 19 19 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) -0.0132575241 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.030442 0.000000 1.011647 1.664266 0.000000 4.849104 4.639155 5.505282 0.000000 3.086050 3.691448 2.139615 7.492892 0.000000 4.061230 3.498549 4.513089 2.342637 6.420982 0.000000 2.552589 3.061937 3.023789 3.244770 4.744058 3.627134 0.000000 3.034478 3.591606 3.632537 3.433644 5.305269 4.268299 0.965951 0.000000 2.545756 1.516096 3.056149 4.690907 4.891272 3.115068 4.150393 4.674015 0.000000 3.004617 2.053401 3.469232 4.059555 5.347744 2.215012 4.049115 4.659261 0.990728 0.000000 3.046482 3.259437 3.574422 2.299478 5.420992 2.837568 0.984371 1.556187 4.025451 3.709742 0.000000 3.034834 2.061405 3.290451 5.551483 4.803213 3.745331 4.918256 5.501510 0.965992 1.561790 4.842508 0.000000 2.600346 3.089453 1.588797 6.726318 0.966775 5.533548 4.187322 4.872183 4.227018 4.563254 4.746591 4.166837 0.000000 3.082279 3.641181 2.131284 6.642219 1.535300 5.570073 4.060886 4.797966 4.799131 4.972577 4.609930 4.821187 0.966795 0.000000 4.309065 4.131941 4.839053 0.967031 6.746581 1.812232 2.749830 3.192736 4.292926 3.621729 1.767515 5.090425 5.940573 5.800250 0.000000 5.006527 4.898055 5.409547 1.535793 7.164199 2.361003 3.239813 3.715567 5.098095 4.368128 2.310345 5.828861 6.336930 6.059955 0.966989 0.000000 4.177894 3.437229 4.553173 3.277847 6.376077 0.980286 4.297825 4.981412 2.707787 1.719190 3.628160 3.147238 5.476691 5.616996 2.790351 3.299348 0.000000 4.968779 4.161636 5.421021 3.470047 7.276647 1.545231 5.048921 5.639670 3.197535 2.252472 4.310353 3.605523 6.392509 6.569463 3.217502 3.709697 0.965449 0.000000 1.026863 1.674836 1.658233 4.076178 3.643417 3.670695 1.526012 2.077033 3.024943 3.213153 2.083431 3.685771 3.097774 3.290751 3.533969 4.190470 4.021841 4.825675 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4678,.1312,-.8556;.9291,-.7472,-.8529;2.1541,.1021,-.1128;-3.2201,1.2697,-.3645;4.1227,.2386,.714;-2.2405,-.6157,.6223;-.0863,2.1092,-.4221;-.1922,2.6452,-1.2186;.0908,-2.0095,-.9028;-.6777,-1.8943,-.2883;-.9901,1.8008,-.1833;.5934,-2.7599,-.5602;3.2389,.0302,1.0457;3.0597,.6971,1.7225;-2.5513,1.1444,.3227;-2.9002,1.6002,1.1008;-1.9958,-1.5546,.7619;-2.7783,-2.0598,.5078;.828,.9162,-.686; 1.7263329 1.0078890 0.7601945 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= 210 RedAO= T EigKep= 4.05D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.317769584045 -459.317769584 1 4.576768961572e+02 -1.658221218154e+03 4.498728099546e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5789 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805415. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.31D+01 1.21D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 8.18D-01 1.40D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 7.67D-03 1.24D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.97D-05 4.81D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.40D-08 1.88D-05. 26 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 2.22D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.31D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 314 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.470 -0.410 62.570 -0.399 0.350 56.503 59.416 -0.563 58.222 -0.420 0.337 53.599 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1380.500S Tue Jul 18 19:17:33 2023 -19.17612 -19.15225 -19.15159 -19.14033 -19.13715 -19.13009 -1.08083 -1.04254 -1.03752 -1.02928 -1.02186 -1.01161 -0.57933 -0.57700 -0.55190 -0.55148 -0.54833 -0.54419 -0.53707 -0.44695 -0.43529 -0.42239 -0.40873 -0.39962 -0.38952 -0.35007 -0.34485 -0.34112 -0.33810 -0.32960 0.00372 0.02920 0.04502 0.06075 0.07957 0.09565 0.10992 0.11379 0.11845 0.12586 0.13076 0.14143 0.14981 0.15710 0.16348 0.17466 0.18056 0.18599 0.20169 0.20523 0.21295 0.22211 0.22798 0.23451 0.24634 0.25871 0.26719 0.27092 0.28828 0.29441 0.30387 0.31277 0.33031 0.34009 0.34910 0.37884 0.43982 0.47802 0.48566 0.49417 0.50193 0.50767 0.51033 0.53643 0.55658 0.57445 0.59211 0.63795 0.64546 0.65705 0.88668 0.91101 0.92725 0.93816 0.94791 0.95848 0.97182 0.99022 1.00416 1.00927 1.01260 1.02407 1.04402 1.05213 1.07446 1.09341 1.10222 1.12194 1.15562 1.19790 1.21770 1.25706 1.26845 1.27327 1.27980 1.30004 1.30258 1.31483 1.32518 1.35630 1.39255 1.40275 1.41325 1.42885 1.46065 1.48286 1.57152 1.57854 1.58209 1.60544 1.61572 1.62937 1.67058 1.67647 1.69799 1.75120 1.79588 1.86908 1.89391 1.96361 1.96609 2.00399 2.00943 2.03191 2.05757 2.08063 2.12314 2.22684 2.25113 2.25976 2.32632 2.35734 2.37402 2.53095 2.55381 2.55919 2.56236 2.58128 2.61786 2.63091 2.69121 2.71464 2.73665 2.77542 2.78321 2.81075 3.08799 3.09073 3.09319 3.11049 3.12217 3.12554 3.14329 3.15427 3.17163 3.21214 3.27058 3.27685 3.28472 3.28663 3.29022 3.30482 3.32471 3.51539 3.64786 3.66269 3.67372 3.70379 3.72948 3.82996 3.85544 3.86828 3.87385 3.89962 3.90782 3.91748 4.94197 4.95678 4.96619 4.98233 5.03397 5.10028 5.33877 5.34773 5.38046 5.40528 5.42220 5.58240 5.58620 5.64090 5.64982 5.66574 5.74027 5.77139 49.82879 49.86472 49.86942 49.89098 49.90056 49.92180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.728967 0.538763 0.524566 0.324419 0.339541 0.428534 -0.760509 0.338058 -0.748609 0.449260 0.459099 0.331528 -0.644306 0.336085 -0.631753 0.328183 -0.743661 0.326523 0.533247 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.867608 0.036648 0.032178 0.031320 0.020850 0.011396 1.00000 -7.12175445e-01 1.53568048e+00 1.79125203e-01 6.34701580e+01 -4.09812782e-01 6.25702502e+01 -3.98690512e-01 3.50059560e-01 5.65025681e+01 -5.2814 -0.0013 -0.0013 -0.0013 7.5009 10.2801 25.3762 40.9626 62.4791 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 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8370 39.9308 62.3225 72.6883 76.3858 108.6863 179.2879 192.5490 208.3714 235.4017 249.3406 264.0734 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6422,-.9099,-1.258;-1.2265,-.2229,-.7594;-.7736,-1.8223,-.8412;2.275,2.5903,.4011;-1.2277,-3.9131,-.8561;.4127,1.7968,1.5801;1.8224,-.2839,-1.0351;2.1772,.0247,-1.8789;-2.0531,.8431,-.0673;-1.5265,1.1964,.6938;1.9402,.4627,-.4046;-2.848,.4532,.319;-1.0079,-3.251,-.1868;-.1967,-3.5725,.2294;2.052,1.7425,.8094;2.7595,1.5754,1.447;-.4962,1.7673,1.9461;-.7058,2.6815,2.1753;.3442,-.6406,-1.1636; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6422,-.9099,-1.258;-1.2265,-.2229,-.7594;-.7736,-1.8223,-.8412;2.275,2.5903,.4011;-1.2277,-3.9131,-.8561;.4127,1.7968,1.5801;1.8224,-.2839,-1.0351;2.1772,.0247,-1.8789;-2.0531,.8431,-.0673;-1.5265,1.1964,.6938;1.9402,.4627,-.4046;-2.848,.4532,.319;-1.0079,-3.251,-.1868;-.1967,-3.5725,.2294;2.052,1.7425,.8094;2.7595,1.5754,1.447;-.4962,1.7673,1.9461;-.7058,2.6815,2.1753;.3442,-.6406,-1.1636; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF44 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 291.3573351771 19 19 19 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) -0.0132575241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.030442 0.000000 1.011647 1.664266 0.000000 4.849104 4.639155 5.505282 0.000000 3.086050 3.691448 2.139615 7.492892 0.000000 4.061230 3.498549 4.513089 2.342637 6.420982 0.000000 2.552589 3.061937 3.023789 3.244770 4.744058 3.627134 0.000000 3.034478 3.591606 3.632537 3.433644 5.305269 4.268299 0.965951 0.000000 2.545756 1.516096 3.056149 4.690907 4.891272 3.115068 4.150393 4.674015 0.000000 3.004617 2.053401 3.469232 4.059555 5.347744 2.215012 4.049115 4.659261 0.990728 0.000000 3.046482 3.259437 3.574422 2.299478 5.420992 2.837568 0.984371 1.556187 4.025451 3.709742 0.000000 3.034834 2.061405 3.290451 5.551483 4.803213 3.745331 4.918256 5.501510 0.965992 1.561790 4.842508 0.000000 2.600346 3.089453 1.588797 6.726318 0.966775 5.533548 4.187322 4.872183 4.227018 4.563254 4.746591 4.166837 0.000000 3.082279 3.641181 2.131284 6.642219 1.535300 5.570073 4.060886 4.797966 4.799131 4.972577 4.609930 4.821187 0.966795 0.000000 4.309065 4.131941 4.839053 0.967031 6.746581 1.812232 2.749830 3.192736 4.292926 3.621729 1.767515 5.090425 5.940573 5.800250 0.000000 5.006527 4.898055 5.409547 1.535793 7.164199 2.361003 3.239813 3.715567 5.098095 4.368128 2.310345 5.828861 6.336930 6.059955 0.966989 0.000000 4.177894 3.437229 4.553173 3.277847 6.376077 0.980286 4.297825 4.981412 2.707787 1.719190 3.628160 3.147238 5.476691 5.616996 2.790351 3.299348 0.000000 4.968779 4.161636 5.421021 3.470047 7.276647 1.545231 5.048921 5.639670 3.197535 2.252472 4.310353 3.605523 6.392509 6.569463 3.217502 3.709697 0.965449 0.000000 1.026863 1.674836 1.658233 4.076178 3.643417 3.670695 1.526012 2.077033 3.024943 3.213153 2.083431 3.685771 3.097774 3.290751 3.533969 4.190470 4.021841 4.825675 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4678,.1312,-.8556;.9291,-.7472,-.8529;2.1541,.1021,-.1128;-3.2201,1.2697,-.3645;4.1227,.2386,.714;-2.2405,-.6157,.6223;-.0863,2.1092,-.4221;-.1922,2.6452,-1.2186;.0908,-2.0095,-.9028;-.6777,-1.8943,-.2883;-.9901,1.8008,-.1833;.5934,-2.7599,-.5602;3.2389,.0302,1.0457;3.0597,.6971,1.7225;-2.5513,1.1444,.3227;-2.9002,1.6002,1.1008;-1.9958,-1.5546,.7619;-2.7783,-2.0598,.5078;.828,.9162,-.686; 1.7263329 1.0078890 0.7601945 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= 210 RedAO= T EigKep= 4.05D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.317769584048 -459.317769584 1 4.576769008595e+02 -1.658221219387e+03 4.498728064846e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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. PT42.600S Tue Jul 18 19:17:39 2023 -19.17612 -19.15225 -19.15159 -19.14033 -19.13715 -19.13009 -1.08083 -1.04254 -1.03752 -1.02928 -1.02186 -1.01161 -0.57933 -0.57700 -0.55190 -0.55148 -0.54833 -0.54419 -0.53707 -0.44695 -0.43529 -0.42239 -0.40873 -0.39962 -0.38952 -0.35007 -0.34485 -0.34112 -0.33810 -0.32960 0.00372 0.02920 0.04502 0.06075 0.07957 0.09565 0.10992 0.11379 0.11845 0.12586 0.13076 0.14143 0.14981 0.15710 0.16348 0.17466 0.18056 0.18599 0.20169 0.20523 0.21295 0.22211 0.22798 0.23451 0.24634 0.25871 0.26719 0.27092 0.28828 0.29441 0.30387 0.31277 0.33031 0.34009 0.34910 0.37884 0.43982 0.47802 0.48566 0.49417 0.50193 0.50767 0.51033 0.53643 0.55658 0.57445 0.59211 0.63795 0.64546 0.65705 0.88668 0.91101 0.92725 0.93816 0.94791 0.95848 0.97182 0.99022 1.00416 1.00927 1.01260 1.02407 1.04402 1.05213 1.07446 1.09341 1.10222 1.12194 1.15562 1.19790 1.21770 1.25706 1.26845 1.27327 1.27980 1.30004 1.30258 1.31483 1.32518 1.35630 1.39255 1.40275 1.41325 1.42885 1.46065 1.48286 1.57152 1.57854 1.58209 1.60544 1.61572 1.62937 1.67058 1.67647 1.69799 1.75120 1.79588 1.86908 1.89391 1.96361 1.96609 2.00399 2.00943 2.03191 2.05757 2.08063 2.12314 2.22684 2.25113 2.25975 2.32632 2.35734 2.37402 2.53095 2.55381 2.55919 2.56236 2.58128 2.61786 2.63091 2.69121 2.71464 2.73665 2.77542 2.78321 2.81075 3.08799 3.09073 3.09319 3.11049 3.12217 3.12554 3.14329 3.15427 3.17163 3.21214 3.27058 3.27685 3.28472 3.28663 3.29022 3.30482 3.32471 3.51539 3.64786 3.66269 3.67372 3.70379 3.72948 3.82996 3.85544 3.86828 3.87385 3.89962 3.90782 3.91748 4.94197 4.95678 4.96619 4.98233 5.03397 5.10028 5.33877 5.34773 5.38046 5.40528 5.42220 5.58240 5.58620 5.64090 5.64982 5.66574 5.74027 5.77139 49.82879 49.86472 49.86942 49.89098 49.90056 49.92180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.728967 0.538763 0.524566 0.324419 0.339542 0.428534 -0.760509 0.338058 -0.748609 0.449260 0.459099 0.331528 -0.644306 0.336085 -0.631753 0.328183 -0.743661 0.326523 0.533247 1.00000 -1.8102 3.9033 0.4553 4.3266 10.3772 -23.0385 -38.1719 -3.4390 5.2041 -0.3633 27.3216 -6.0941 -21.2275 -3.4390 5.2041 -0.3633 -0.0332 -7.8824 8.2071 -19.1576 37.0775 22.0757 1.8472 27.0025 -9.5675 6.9395 -272.8704 -411.2826 -172.8049 26.4308 56.8741 -31.3085 -34.0280 22.9624 1.8509 -153.0844 -160.0400 -108.1806 48.3293 -5.8124 -7.2779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF44 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3177696 RMSD=1.094e-09 Dipole=1.6915677,0.1330708,-0.1359628 Quadrupole=-0.3821632,13.2012794,-12.8191161,10.9836525,-0.061695,8.5246989 PG=C01 [X(H13O6)] 0 -0.6422234702 -0.9098731749 -1.2579545094 0 -1.2265211457 -0.2229228411 -0.7594499475 0 -0.7735984153 -1.8222844705 -0.8412102248 0 2.2750213999 2.5902837236 0.4010802412 0 -1.2276864344 -3.9131065845 -0.8560511281 0 0.4126786103 1.7968348413 1.5800905809 0 1.8223691513 -0.2838951742 -1.0351411518 0 2.1771735588 0.0247341419 -1.8788965322 0 -2.0530767162 0.8430689705 -0.0673416387 0 -1.5264702806 1.196388491 0.6938369121 0 1.9401549611 0.4627463172 -0.4045541081 0 -2.8479792272 0.4532081784 0.3190254282 0 -1.0079139876 -3.2509572496 -0.1867888541 0 -0.1966988668 -3.5725243499 0.2294051707 0 2.0519756517 1.7425444475 0.8094148726 0 2.7595061506 1.5754192058 1.4470170697 0 -0.4962207081 1.767303576 1.9461374549 0 -0.7057743562 2.6814561587 2.175276596 0 0.3442178538 -0.6406462041 -1.1636292344 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6422,-.9099,-1.258;-1.2265,-.2229,-.7594;-.7736,-1.8223,-.8412;2.275,2.5903,.4011;-1.2277,-3.9131,-.8561;.4127,1.7968,1.5801;1.8224,-.2839,-1.0351;2.1772,.0247,-1.8789;-2.0531,.8431,-.0673;-1.5265,1.1964,.6938;1.9402,.4627,-.4046;-2.848,.4532,.319;-1.0079,-3.251,-.1868;-.1967,-3.5725,.2294;2.052,1.7425,.8094;2.7595,1.5754,1.447;-.4962,1.7673,1.9461;-.7058,2.6815,2.1753;.3442,-.6406,-1.1636; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF44 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 291.3573351771 19 19 19 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) -0.0132575241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.030442 0.000000 1.011647 1.664266 0.000000 4.849104 4.639155 5.505282 0.000000 3.086050 3.691448 2.139615 7.492892 0.000000 4.061230 3.498549 4.513089 2.342637 6.420982 0.000000 2.552589 3.061937 3.023789 3.244770 4.744058 3.627134 0.000000 3.034478 3.591606 3.632537 3.433644 5.305269 4.268299 0.965951 0.000000 2.545756 1.516096 3.056149 4.690907 4.891272 3.115068 4.150393 4.674015 0.000000 3.004617 2.053401 3.469232 4.059555 5.347744 2.215012 4.049115 4.659261 0.990728 0.000000 3.046482 3.259437 3.574422 2.299478 5.420992 2.837568 0.984371 1.556187 4.025451 3.709742 0.000000 3.034834 2.061405 3.290451 5.551483 4.803213 3.745331 4.918256 5.501510 0.965992 1.561790 4.842508 0.000000 2.600346 3.089453 1.588797 6.726318 0.966775 5.533548 4.187322 4.872183 4.227018 4.563254 4.746591 4.166837 0.000000 3.082279 3.641181 2.131284 6.642219 1.535300 5.570073 4.060886 4.797966 4.799131 4.972577 4.609930 4.821187 0.966795 0.000000 4.309065 4.131941 4.839053 0.967031 6.746581 1.812232 2.749830 3.192736 4.292926 3.621729 1.767515 5.090425 5.940573 5.800250 0.000000 5.006527 4.898055 5.409547 1.535793 7.164199 2.361003 3.239813 3.715567 5.098095 4.368128 2.310345 5.828861 6.336930 6.059955 0.966989 0.000000 4.177894 3.437229 4.553173 3.277847 6.376077 0.980286 4.297825 4.981412 2.707787 1.719190 3.628160 3.147238 5.476691 5.616996 2.790351 3.299348 0.000000 4.968779 4.161636 5.421021 3.470047 7.276647 1.545231 5.048921 5.639670 3.197535 2.252472 4.310353 3.605523 6.392509 6.569463 3.217502 3.709697 0.965449 0.000000 1.026863 1.674836 1.658233 4.076178 3.643417 3.670695 1.526012 2.077033 3.024943 3.213153 2.083431 3.685771 3.097774 3.290751 3.533969 4.190470 4.021841 4.825675 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4678,.1312,-.8556;.9291,-.7472,-.8529;2.1541,.1021,-.1128;-3.2201,1.2697,-.3645;4.1227,.2386,.714;-2.2405,-.6157,.6223;-.0863,2.1092,-.4221;-.1922,2.6452,-1.2186;.0908,-2.0095,-.9028;-.6777,-1.8943,-.2883;-.9901,1.8008,-.1833;.5934,-2.7599,-.5602;3.2389,.0302,1.0457;3.0597,.6971,1.7225;-2.5513,1.1444,.3227;-2.9002,1.6002,1.1008;-1.9958,-1.5546,.7619;-2.7783,-2.0598,.5078;.828,.9162,-.686; 1.7263329 1.0078890 0.7601945 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= 210 RedAO= T EigKep= 4.05D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.317769584048 -459.317769584 1 4.576769008595e+02 -1.658221219387e+03 4.498728064846e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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. PT264S Tue Jul 18 19:18:16 2023 -19.17612 -19.15225 -19.15159 -19.14033 -19.13715 -19.13009 -1.08083 -1.04254 -1.03752 -1.02928 -1.02186 -1.01161 -0.57933 -0.57700 -0.55190 -0.55148 -0.54833 -0.54419 -0.53707 -0.44695 -0.43529 -0.42239 -0.40873 -0.39962 -0.38952 -0.35007 -0.34485 -0.34112 -0.33810 -0.32960 0.00372 0.02920 0.04502 0.06075 0.07957 0.09565 0.10992 0.11379 0.11845 0.12586 0.13076 0.14143 0.14981 0.15710 0.16348 0.17466 0.18056 0.18599 0.20169 0.20523 0.21295 0.22211 0.22798 0.23451 0.24634 0.25871 0.26719 0.27092 0.28828 0.29441 0.30387 0.31277 0.33031 0.34009 0.34910 0.37884 0.43982 0.47802 0.48566 0.49417 0.50193 0.50767 0.51033 0.53643 0.55658 0.57445 0.59211 0.63795 0.64546 0.65705 0.88668 0.91101 0.92725 0.93816 0.94791 0.95848 0.97182 0.99022 1.00416 1.00927 1.01260 1.02407 1.04402 1.05213 1.07446 1.09341 1.10222 1.12194 1.15562 1.19790 1.21770 1.25706 1.26845 1.27327 1.27980 1.30004 1.30258 1.31483 1.32518 1.35630 1.39255 1.40275 1.41325 1.42885 1.46065 1.48286 1.57152 1.57854 1.58209 1.60544 1.61572 1.62937 1.67058 1.67647 1.69799 1.75120 1.79588 1.86908 1.89391 1.96361 1.96609 2.00399 2.00943 2.03191 2.05757 2.08063 2.12314 2.22684 2.25113 2.25975 2.32632 2.35734 2.37402 2.53095 2.55381 2.55919 2.56236 2.58128 2.61786 2.63091 2.69121 2.71464 2.73665 2.77542 2.78321 2.81075 3.08799 3.09073 3.09319 3.11049 3.12217 3.12554 3.14329 3.15427 3.17163 3.21214 3.27058 3.27685 3.28472 3.28663 3.29022 3.30482 3.32471 3.51539 3.64786 3.66269 3.67372 3.70379 3.72948 3.82996 3.85544 3.86828 3.87385 3.89962 3.90782 3.91748 4.94197 4.95678 4.96619 4.98233 5.03397 5.10028 5.33877 5.34773 5.38046 5.40528 5.42220 5.58240 5.58620 5.64090 5.64982 5.66574 5.74027 5.77139 49.82879 49.86472 49.86942 49.89098 49.90056 49.92180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.728967 0.538763 0.524566 0.324419 0.339542 0.428534 -0.760509 0.338058 -0.748609 0.449260 0.459099 0.331528 -0.644306 0.336085 -0.631753 0.328183 -0.743661 0.326523 0.533247 1.00000 -1.8102 3.9033 0.4553 4.3266 10.3772 -23.0385 -38.1719 -3.4390 5.2041 -0.3633 27.3216 -6.0941 -21.2275 -3.4390 5.2041 -0.3633 -0.0332 -7.8824 8.2071 -19.1576 37.0775 22.0757 1.8472 27.0025 -9.5675 6.9395 -272.8704 -411.2826 -172.8049 26.4308 56.8741 -31.3085 -34.0280 22.9624 1.8509 -153.0844 -160.0400 -108.1806 48.3293 -5.8124 -7.2779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/CONF44 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3177696 RMSD=1.094e-09 Dipole=1.6915677,0.1330708,-0.1359628 Quadrupole=-0.3821632,13.2012794,-12.8191161,10.9836525,-0.061695,8.5246989 PG=C01[X(H13O6)] 0 -0.6422234702 -0.9098731749 -1.2579545094 0 -1.2265211457 -0.2229228411 -0.7594499475 0 -0.7735984153 -1.8222844705 -0.8412102248 0 2.2750213999 2.5902837236 0.4010802412 0 -1.2276864344 -3.9131065845 -0.8560511281 0 0.4126786103 1.7968348413 1.5800905809 0 1.8223691513 -0.2838951742 -1.0351411518 0 2.1771735588 0.0247341419 -1.8788965322 0 -2.0530767162 0.8430689705 -0.0673416387 0 -1.5264702806 1.196388491 0.6938369121 0 1.9401549611 0.4627463172 -0.4045541081 0 -2.8479792272 0.4532081784 0.3190254282 0 -1.0079139876 -3.2509572496 -0.1867888541 0 -0.1966988668 -3.5725243499 0.2294051707 0 2.0519756517 1.7425444475 0.8094148726 0 2.7595061506 1.5754192058 1.4470170697 0 -0.4962207081 1.767303576 1.9461374549 0 -0.7057743562 2.6814561587 2.175276596 0 0.3442178538 -0.6406462041 -1.1636292344 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6422,-.9099,-1.258;-1.2265,-.2229,-.7594;-.7736,-1.8223,-.8412;2.275,2.5903,.4011;-1.2277,-3.9131,-.8561;.4127,1.7968,1.5801;1.8224,-.2839,-1.0351;2.1772,.0247,-1.8789;-2.0531,.8431,-.0673;-1.5265,1.1964,.6938;1.9402,.4627,-.4046;-2.848,.4532,.319;-1.0079,-3.251,-.1868;-.1967,-3.5725,.2294;2.052,1.7425,.8094;2.7595,1.5754,1.447;-.4962,1.7673,1.9461;-.7058,2.6815,2.1753;.3442,-.6406,-1.1636; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF44 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 291.3573351771 19 19 19 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) -0.0132575241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.030442 0.000000 1.011647 1.664266 0.000000 4.849104 4.639155 5.505282 0.000000 3.086050 3.691448 2.139615 7.492892 0.000000 4.061230 3.498549 4.513089 2.342637 6.420982 0.000000 2.552589 3.061937 3.023789 3.244770 4.744058 3.627134 0.000000 3.034478 3.591606 3.632537 3.433644 5.305269 4.268299 0.965951 0.000000 2.545756 1.516096 3.056149 4.690907 4.891272 3.115068 4.150393 4.674015 0.000000 3.004617 2.053401 3.469232 4.059555 5.347744 2.215012 4.049115 4.659261 0.990728 0.000000 3.046482 3.259437 3.574422 2.299478 5.420992 2.837568 0.984371 1.556187 4.025451 3.709742 0.000000 3.034834 2.061405 3.290451 5.551483 4.803213 3.745331 4.918256 5.501510 0.965992 1.561790 4.842508 0.000000 2.600346 3.089453 1.588797 6.726318 0.966775 5.533548 4.187322 4.872183 4.227018 4.563254 4.746591 4.166837 0.000000 3.082279 3.641181 2.131284 6.642219 1.535300 5.570073 4.060886 4.797966 4.799131 4.972577 4.609930 4.821187 0.966795 0.000000 4.309065 4.131941 4.839053 0.967031 6.746581 1.812232 2.749830 3.192736 4.292926 3.621729 1.767515 5.090425 5.940573 5.800250 0.000000 5.006527 4.898055 5.409547 1.535793 7.164199 2.361003 3.239813 3.715567 5.098095 4.368128 2.310345 5.828861 6.336930 6.059955 0.966989 0.000000 4.177894 3.437229 4.553173 3.277847 6.376077 0.980286 4.297825 4.981412 2.707787 1.719190 3.628160 3.147238 5.476691 5.616996 2.790351 3.299348 0.000000 4.968779 4.161636 5.421021 3.470047 7.276647 1.545231 5.048921 5.639670 3.197535 2.252472 4.310353 3.605523 6.392509 6.569463 3.217502 3.709697 0.965449 0.000000 1.026863 1.674836 1.658233 4.076178 3.643417 3.670695 1.526012 2.077033 3.024943 3.213153 2.083431 3.685771 3.097774 3.290751 3.533969 4.190470 4.021841 4.825675 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4678,.1312,-.8556;.9291,-.7472,-.8529;2.1541,.1021,-.1128;-3.2201,1.2697,-.3645;4.1227,.2386,.714;-2.2405,-.6157,.6223;-.0863,2.1092,-.4221;-.1922,2.6452,-1.2186;.0908,-2.0095,-.9028;-.6777,-1.8943,-.2883;-.9901,1.8008,-.1833;.5934,-2.7599,-.5602;3.2389,.0302,1.0457;3.0597,.6971,1.7225;-2.5513,1.1444,.3227;-2.9002,1.6002,1.1008;-1.9958,-1.5546,.7619;-2.7783,-2.0598,.5078;.828,.9162,-.686; 1.7263329 1.0078890 0.7601945 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= 351 RedAO= T EigKep= 3.12D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 387 387 387 387 387 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.322868345141 -459.334351477155 -0.011483132014 -459.334395386392 -0.000043909237 -459.334404117527 -0.000008731135 -459.334408683176 -0.000004565649 -459.334408719063 -0.000000035887 -459.334408739191 -0.000000020129 -459.334408739264 -0.000000000073 -459.334408739311 -0.000000000048 -459.334408739 9 4.576399630444e+02 -1.658268811046e+03 4.499406968042e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415270982 LenY= 1415120772 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. PT467.600S Tue Jul 18 19:19:15 2023 -19.17571 -19.15191 -19.15128 -19.14019 -19.13697 -19.12997 -1.08001 -1.04171 -1.03649 -1.02837 -1.02090 -1.01063 -0.57837 -0.57609 -0.55093 -0.55036 -0.54736 -0.54313 -0.53611 -0.44693 -0.43535 -0.42248 -0.40883 -0.39995 -0.38984 -0.35045 -0.34514 -0.34137 -0.33839 -0.32989 0.00273 0.02821 0.04343 0.05923 0.07809 0.09344 0.10815 0.11238 0.11719 0.12461 0.12980 0.14018 0.14900 0.15583 0.16183 0.17362 0.17914 0.18377 0.19919 0.20347 0.21048 0.21689 0.22537 0.23230 0.24292 0.25620 0.26385 0.26835 0.28447 0.28906 0.30033 0.30926 0.31552 0.33009 0.34004 0.36809 0.42806 0.46214 0.46634 0.48090 0.48388 0.48558 0.49153 0.49917 0.51879 0.52825 0.54787 0.55447 0.56890 0.58173 0.60308 0.61097 0.62643 0.63563 0.64207 0.65777 0.67939 0.69626 0.69879 0.71947 0.74189 0.76495 0.76885 0.79202 0.80288 0.81359 0.82977 0.83471 0.84360 0.84959 0.85786 0.86004 0.87031 0.90071 0.91617 0.93437 0.94392 0.95140 0.97413 0.98185 0.98845 1.00660 1.01319 1.01656 1.02744 1.02845 1.03872 1.05058 1.08706 1.09253 1.10779 1.11336 1.11662 1.12644 1.13641 1.14878 1.16514 1.17808 1.19832 1.20657 1.21829 1.22654 1.23282 1.25375 1.25904 1.28359 1.30677 1.32159 1.33642 1.35224 1.36420 1.40266 1.44623 1.45866 1.47416 1.48520 1.50092 1.51849 1.53039 1.54244 1.55479 1.56321 1.57759 1.58707 1.61908 1.65082 1.66923 1.69622 1.72097 1.72433 1.73156 1.78698 1.85643 1.91892 1.92677 1.94431 1.97568 2.17048 2.19548 2.22770 2.23958 2.28446 2.30570 2.65843 2.67440 2.68868 2.71765 2.72170 2.74757 2.75916 2.77449 2.81622 2.85756 2.88287 2.92318 2.93838 3.07074 3.09371 3.11456 3.12422 3.13826 3.14559 3.17924 3.19668 3.20121 3.21079 3.23640 3.27600 3.28666 3.30565 3.32425 3.33027 3.34248 3.36453 3.37830 3.40129 3.41307 3.43057 3.44022 3.47582 3.49160 3.50670 3.52438 3.54025 3.55927 3.58427 3.65465 3.68597 3.77151 3.80448 3.84804 3.90165 3.96854 3.98683 3.99209 4.00184 4.00416 4.01968 4.03063 4.03514 4.10340 4.14464 4.17926 4.19489 4.21640 4.22372 4.24392 4.27172 4.32951 4.35043 4.36532 4.41969 4.55341 4.56054 4.61292 4.62810 4.64659 4.68026 4.74766 4.75233 4.80952 4.83020 4.85651 4.89024 4.90736 5.04959 5.05304 5.07775 5.11308 5.11730 5.13148 5.14230 5.14740 5.16789 5.17405 5.19204 5.20753 5.21650 5.26064 5.26783 5.26930 5.29970 5.30884 5.34120 5.37720 5.40449 5.42590 5.42902 5.44314 5.45330 5.47671 5.48559 5.53756 5.54773 5.56585 5.57168 5.57734 5.57979 5.59303 5.60722 5.61784 5.64359 5.66736 5.69866 5.71627 5.71730 5.71865 5.76334 5.80572 5.85964 5.91052 5.91469 6.72573 6.75736 6.91076 6.93791 6.95902 6.97270 6.97641 6.98601 6.99315 7.00513 7.02416 7.05438 7.10501 14.37116 14.37578 14.38046 14.38260 14.38862 14.39627 14.39926 14.40159 14.40865 14.41125 14.41599 14.42043 14.42538 14.43111 14.44439 14.44717 14.46145 14.49039 14.64085 14.64912 14.65773 14.66339 14.67046 14.84598 14.87761 15.03570 15.04306 15.05093 15.05166 15.06477 49.93598 49.97131 49.97992 50.01060 50.03077 50.04122 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.881330 0.638097 0.606267 0.291508 0.310196 0.493566 -0.821525 0.307229 -0.816956 0.523927 0.520200 0.302736 -0.626479 0.307834 -0.596188 0.295032 -0.795863 0.301190 0.640557 1.00000 -1.6349 3.7791 0.4375 4.1408 9.7090 -22.9031 -37.6646 -3.4760 4.9912 -0.3206 26.6619 -5.9502 -20.7117 -3.4760 4.9912 -0.3206 1.2021 -7.8633 7.7659 -18.4846 35.7787 21.3568 1.8745 26.1750 -9.2958 6.6518 -284.5291 -410.8956 -170.7712 23.8879 55.4811 -29.8579 -33.3835 21.8682 2.1099 -154.1876 -159.9285 -106.6477 46.7630 -6.1188 -7.3469 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF44water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3344087 RMSD=5.725e-09 Dipole=1.6198173,0.0897811,-0.1488672 Quadrupole=-0.2934339,12.7994854,-12.5060515,10.7679153,0.0011232,8.319284 PG=C01 [X(H13O6)] 0 -0.6422234702 -0.9098731749 -1.2579545094 0 -1.2265211457 -0.2229228411 -0.7594499475 0 -0.7735984153 -1.8222844705 -0.8412102248 0 2.2750213999 2.5902837236 0.4010802412 0 -1.2276864344 -3.9131065845 -0.8560511281 0 0.4126786103 1.7968348413 1.5800905809 0 1.8223691513 -0.2838951742 -1.0351411518 0 2.1771735588 0.0247341419 -1.8788965322 0 -2.0530767162 0.8430689705 -0.0673416387 0 -1.5264702806 1.196388491 0.6938369121 0 1.9401549611 0.4627463172 -0.4045541081 0 -2.8479792272 0.4532081784 0.3190254282 0 -1.0079139876 -3.2509572496 -0.1867888541 0 -0.1966988668 -3.5725243499 0.2294051707 0 2.0519756517 1.7425444475 0.8094148726 0 2.7595061506 1.5754192058 1.4470170697 0 -0.4962207081 1.767303576 1.9461374549 0 -0.7057743562 2.6814561587 2.175276596 0 0.3442178538 -0.6406462041 -1.1636292344