Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization basicity/ CONF46 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.58,.7901,1.304;-.2512,1.1245,.7946;1.3814,1.3379,1.018;.3443,-2.0165,.1326;-.6876,-3.1864,-1.6193;-1.5202,-.9805,-1.666;2.6207,2.2231,.5655;2.9623,2.7445,1.2968;-1.5036,1.5974,.0805;-1.6537,1.0138,-.706;3.3564,1.6741,.2853;-1.359,2.4771,-.2694;-.9418,-2.5436,-.9519;-1.6632,-2.9537,-.4668;1.0459,-1.651,.7188;1.036,-2.1969,1.5056;-1.8171,-.1053,-1.9944;-2.7149,-.2415,-2.2898;.7506,-.1941,1.0654; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5188051/Gau-4434.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5188051/" 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/ CONF46 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 4 5 6 6 7 7 9 9 10 13 15 15 17 2 3 19 9 7 13 15 13 13 17 8 11 10 12 17 14 16 19 18 1.0307 1.012 1.027 1.5173 1.5887 1.763 0.9847 0.9608 1.8133 0.9807 0.9609 0.9597 0.9908 0.9577 1.7144 0.9612 0.9576 1.5264 0.9549 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 3 3 8 2 2 10 4 4 4 5 5 6 4 4 16 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 5 6 14 6 14 14 16 19 19 10 18 18 108.8651 109.2742 108.754 111.2779 111.2447 105.0732 108.3689 109.4867 105.8976 115.7389 102.5435 111.3845 112.8036 105.2897 109.0976 105.6721 110.5804 110.8276 107.5801 105.1242 114.5288 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 13 13 9 1 1 1 13 13 9 1 2 3 4 6 10 19 2 3 4 6 10 19 9 7 15 17 17 15 9 7 15 17 17 15 4 12 2 1 4 6 4 12 2 1 4 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.7459 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 178.9851 175.8678 176.2717 174.5558 181.3052 178.0047 179.4329 181.5759 181.1884 180.0114 179.0122 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 19 19 3 3 19 19 2 2 3 3 2 2 12 12 5 5 6 6 14 14 4 4 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 9 9 9 9 15 15 15 15 17 17 17 17 15 15 15 15 15 15 17 17 17 17 17 17 8 11 8 11 10 12 10 12 4 16 4 16 6 18 6 18 16 19 16 19 16 19 10 18 10 18 10 18 114.9393 -128.0371 -126.0693 -9.0456 96.828 -18.6617 -22.3557 -137.8454 -4.454 -121.6414 -123.189 119.6237 35.5806 151.5071 152.5872 -91.4863 -93.659 146.5185 143.7256 23.9031 27.7562 -92.0663 -34.7193 -156.6354 -159.8171 78.2668 82.8407 -39.0754 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 320 216 291.2140322445 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= 4.04D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 54 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00076 0.00144 0.00215 0.00313 0.00517 0.00624 0.00830 0.01058 0.01218 0.01445 0.01563 0.01890 0.02111 0.02238 0.02425 0.02823 0.02951 0.03212 0.03975 0.04817 0.04897 0.05719 0.05842 0.06465 0.06871 0.07367 0.07612 0.08184 0.09129 0.09620 0.09760 0.10755 0.11413 0.11597 0.13339 0.15518 0.15831 0.35451 0.40670 0.44517 0.47580 0.48443 0.48870 0.51133 0.54583 0.55324 0.55370 0.56020 0.56082 0.57762 -4.14585628e-09 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 1.94930 1.91125 1.93954 2.85954 3.00837 3.34243 1.85992 1.82701 3.41545 1.85246 1.82697 1.82726 1.87250 1.82559 3.24735 1.82711 1.82569 2.88979 1.82399 1.90006 1.90061 1.90063 1.94116 1.93564 1.83356 1.87460 1.92461 1.84783 1.97966 1.74797 1.95814 1.98640 1.83762 1.95865 1.84620 1.92316 1.93941 1.85121 1.84002 1.93845 3.11530 3.11855 3.07202 3.01167 3.04353 3.14055 3.10480 3.12764 3.18845 3.11263 3.14030 3.12858 2.00557 -2.23883 -2.20700 -0.16821 1.66726 -0.34562 -0.40921 -2.42209 -0.22647 -2.27006 -2.29243 1.94716 0.83642 2.82135 2.88789 -1.41036 -1.44437 2.73636 2.72717 0.62472 0.65714 -1.44531 -0.81698 -2.87745 -2.91943 1.30329 1.24396 -0.81651 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00004 -0.00001 0.00001 -0.00010 0.00010 -0.00009 0.00001 0.00002 0.00010 -0.00000 -0.00000 -0.00000 0.00003 0.00000 -0.00013 0.00002 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00017 0.00002 -0.00002 -0.00005 -0.00008 0.00007 0.00003 -0.00005 0.00009 0.00004 0.00009 -0.00010 0.00001 0.00001 0.00007 0.00005 -0.00000 -0.00015 -0.00003 0.00005 0.00000 0.00006 -0.00007 0.00017 -0.00001 0.00003 0.00004 -0.00016 -0.00009 -0.00020 -0.00014 -0.00011 0.00001 -0.00000 0.00012 -0.00019 -0.00022 -0.00011 -0.00014 0.00020 0.00025 0.00013 0.00018 0.00008 0.00010 0.00016 0.00017 0.00009 0.00010 -0.00024 -0.00033 -0.00014 -0.00023 -0.00017 -0.00026 -0.00002 -0.00002 0.00001 0.00003 0.00009 0.00016 -0.00001 -0.00001 -0.00011 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00005 -0.00000 -0.00000 -0.00001 0.00006 0.00005 0.00001 -0.00002 -0.00003 0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00009 -0.00003 0.00004 -0.00006 -0.00003 0.00005 -0.00000 -0.00000 0.00004 -0.00002 0.00008 -0.00001 0.00001 0.00003 -0.00008 -0.00020 -0.00020 -0.00021 -0.00021 0.00013 0.00006 0.00016 0.00009 -0.00011 -0.00010 -0.00011 -0.00011 -0.00015 -0.00011 -0.00007 -0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00002 0.00010 0.00002 0.00014 0.00006 0.00010 0.00002 0.00002 -0.00003 0.00002 -0.00007 0.00019 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00010 0.00001 -0.00000 -0.00005 0.00000 -0.00002 0.00002 -0.00010 0.00006 -0.00001 0.00002 -0.00011 0.00007 -0.00001 -0.00007 -0.00010 0.00009 0.00003 -0.00002 0.00010 0.00003 0.00005 -0.00008 0.00010 -0.00002 0.00011 -0.00001 -0.00003 -0.00011 -0.00004 0.00005 0.00004 0.00004 0.00001 0.00015 0.00000 0.00006 -0.00004 -0.00036 -0.00030 -0.00041 -0.00035 0.00002 0.00007 0.00016 0.00021 -0.00030 -0.00032 -0.00022 -0.00025 0.00005 0.00015 0.00006 0.00015 0.00007 0.00009 0.00017 0.00019 0.00010 0.00012 -0.00014 -0.00031 0.00000 -0.00017 -0.00007 -0.00024 1.94932 1.91122 1.93956 2.85947 3.00856 3.34250 1.85991 1.82702 3.41544 1.85247 1.82696 1.82725 1.87252 1.82559 3.24726 1.82712 1.82568 2.88974 1.82399 1.90004 1.90063 1.90053 1.94122 1.93563 1.83358 1.87449 1.92468 1.84782 1.97959 1.74786 1.95822 1.98643 1.83759 1.95875 1.84623 1.92320 1.93932 1.85131 1.84000 1.93856 3.11529 3.11852 3.07191 3.01163 3.04358 3.14059 3.10484 3.12764 3.18861 3.11263 3.14036 3.12854 2.00521 -2.23912 -2.20742 -0.16856 1.66728 -0.34554 -0.40905 -2.42187 -0.22676 -2.27038 -2.29265 1.94691 0.83647 2.82149 2.88795 -1.41021 -1.44430 2.73646 2.72734 0.62491 0.65724 -1.44519 -0.81713 -2.87776 -2.91943 1.30312 1.24389 -0.81675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000502 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.534901e-09 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 4 5 6 6 7 7 9 9 10 13 15 15 17 2 3 19 9 7 13 15 13 13 17 8 11 10 12 17 14 16 19 18 1.0315 1.0114 1.0264 1.5132 1.592 1.7687 0.9842 0.9668 1.8074 0.9803 0.9668 0.9669 0.9909 0.9661 1.7184 0.9669 0.9661 1.5292 0.9652 -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 3 3 8 2 2 10 4 4 4 5 5 6 4 4 16 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 5 6 14 6 14 14 16 19 19 10 18 18 108.8655 108.8969 108.8983 111.2201 110.9042 105.0551 107.4068 110.2718 105.8731 113.4262 100.1511 112.1929 113.8124 105.2877 112.2226 105.7794 110.1887 111.1197 106.0665 105.4254 111.065 -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 13 13 9 1 1 1 13 13 9 2 3 4 6 10 19 2 3 4 6 10 9 7 15 17 17 15 9 7 15 17 17 4 12 2 1 4 6 4 12 2 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4934 -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 = 0.0 178.6799 176.0137 172.5558 174.3815 179.9403 177.892 179.2004 182.685 178.3404 179.926 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 19 19 3 3 19 19 2 2 3 3 2 2 12 12 5 5 6 6 14 14 4 4 5 5 14 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 9 9 9 9 15 15 15 15 17 17 17 17 15 15 15 15 15 15 17 17 17 17 17 8 11 8 11 10 12 10 12 4 16 4 16 6 18 6 18 16 19 16 19 16 19 10 18 10 18 10 114.9107 -128.2752 -126.452 -9.6379 95.5271 -19.8024 -23.4458 -138.7753 -12.9755 -130.0646 -131.3468 111.5641 47.9231 161.6513 165.4641 -80.8077 -82.7564 156.7821 156.2553 35.7938 37.6512 -82.8103 -46.8096 -164.8657 -167.2711 74.6728 71.2735 -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) -0.0132763870 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:.58,.7901,1.304;-.2512,1.1245,.7947;1.3814,1.3379,1.018;.3443,-2.0165,.1326;-.6876,-3.1864,-1.6193;-1.5202,-.9805,-1.666;2.6207,2.2231,.5655;2.9623,2.7445,1.2968;-1.5036,1.5974,.0805;-1.6537,1.0138,-.706;3.3564,1.6741,.2853;-1.359,2.4771,-.2694;-.9418,-2.5436,-.9519;-1.6632,-2.9537,-.4668;1.0459,-1.651,.7188;1.036,-2.1969,1.5056;-1.8171,-.1053,-1.9944;-2.7149,-.2415,-2.2898;.7506,-.1941,1.0654; 0.000000 1.030666 0.000000 1.012017 1.661618 0.000000 3.050367 3.264820 3.620954 0.000000 5.095616 4.960044 5.630744 2.345753 0.000000 4.045614 3.477982 4.582360 2.790083 2.358314 0.000000 2.600621 3.083367 1.588727 4.831490 6.706763 5.691154 0.000000 3.081374 3.633579 2.134317 5.556612 7.549863 6.538031 0.960880 0.000000 2.547586 1.517250 3.044618 4.059253 5.142002 3.113859 4.199584 4.768568 0.000000 3.013276 2.056994 3.505609 3.725322 4.405640 2.217371 4.620555 5.321058 0.990805 0.000000 3.086652 3.684586 2.133117 4.766166 6.603462 5.885168 0.959750 1.524484 4.864899 5.149722 0.000000 3.013547 2.046659 3.235003 4.822396 5.860827 3.732544 4.074256 4.604105 0.957742 1.555259 4.815334 0.000000 4.303371 4.121041 4.933973 1.762978 0.960838 1.813265 6.141297 6.947132 4.304604 3.636316 6.147716 5.084112 0.000000 4.709982 4.496349 5.467361 2.295128 1.527770 2.313476 6.798259 7.548142 4.586673 3.974748 6.868636 5.442949 0.961152 0.000000 2.553179 3.064687 3.022519 0.984659 3.290781 3.566815 4.184738 4.829787 4.178518 4.052139 4.072150 4.878755 2.745778 3.231429 0.000000 3.028354 3.632440 3.584962 1.547922 3.703292 4.251209 4.788682 5.307704 4.783025 4.736517 4.675251 5.543776 3.173498 3.427621 0.957638 0.000000 4.174625 3.426858 4.624692 3.584423 3.302980 0.980745 5.627459 6.464937 2.702375 1.714404 5.926887 3.139245 2.792526 3.235804 4.236473 4.976403 0.000000 4.983596 4.177280 5.496894 4.286837 3.637589 1.537035 6.534178 7.349150 3.235306 2.282631 6.867397 3.648540 3.198968 3.432951 5.018208 5.683087 0.954936 0.000000 1.026974 1.678013 1.657451 2.087174 4.269638 3.638046 3.096754 3.685149 3.043152 3.221419 3.299811 3.656149 3.529029 3.973590 1.526449 2.070413 3.995379 4.823795 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:-1.4307,-.1625,-.8365;-.9118,.7274,-.8014;-2.1815,-.1304,-.1587;1.034,-1.7935,-.0816;3.173,-1.5505,.8501;2.2797,.6148,.5762;-3.3633,-.049,.9;-4.2211,-.0735,.4677;-.1316,2.0286,-.7959;.6676,1.9111,-.2222;-3.3577,-.8086,1.4866;-.6555,2.7135,-.379;2.6412,-1.1167,.1777;3.1695,-1.1511,-.6245;.1085,-2.1023,-.2146;.1495,-2.7444,-.9238;2.031,1.5472,.7514;2.8122,2.0564,.5457;-.798,-.9337,-.5921; 1.8149011 0.9840384 0.7320328 -19.17623 -19.15171 -19.15080 -19.13977 -19.13668 -19.12939 -1.08101 -1.04503 -1.04014 -1.03111 -1.02372 -1.01376 -0.57898 -0.57753 -0.55470 -0.55382 -0.55018 -0.54649 -0.53800 -0.44851 -0.43653 -0.42377 -0.40891 -0.39903 -0.38931 -0.35101 -0.34467 -0.34168 -0.33833 -0.33025 0.00481 0.02952 0.04641 0.06287 0.08019 0.09625 0.11082 0.11344 0.11698 0.12872 0.13320 0.14136 0.15061 0.15649 0.16507 0.17713 0.18320 0.18675 0.19811 0.20183 0.21220 0.22026 0.23115 0.23506 0.24556 0.25552 0.26544 0.26884 0.28547 0.29542 0.30440 0.31220 0.32037 0.34235 0.35359 0.39335 0.43942 0.47981 0.49349 0.49991 0.50618 0.51266 0.51628 0.53823 0.55601 0.57573 0.59373 0.64080 0.64293 0.65407 0.89093 0.91090 0.92351 0.93895 0.94610 0.95520 0.96869 0.98389 1.00258 1.00800 1.00962 1.02322 1.04285 1.05467 1.07293 1.09279 1.10235 1.11941 1.14743 1.19643 1.22252 1.26645 1.26841 1.27420 1.28247 1.29764 1.30410 1.31751 1.32573 1.36323 1.39141 1.40051 1.41329 1.42960 1.45375 1.47251 1.56845 1.57211 1.57752 1.60424 1.62075 1.62617 1.67341 1.69263 1.70901 1.75984 1.79139 1.86968 1.89814 1.97302 1.97488 2.01674 2.02037 2.05025 2.06995 2.09326 2.11613 2.23215 2.25493 2.26320 2.32617 2.35140 2.36614 2.53171 2.54651 2.55634 2.56191 2.58410 2.60792 2.62862 2.68984 2.71287 2.73167 2.77479 2.78263 2.81557 3.09088 3.09732 3.09893 3.11595 3.12755 3.13186 3.14823 3.16451 3.17309 3.21193 3.27138 3.28191 3.28535 3.29507 3.29791 3.31215 3.33140 3.51284 3.64865 3.66808 3.67550 3.70875 3.73482 3.83044 3.85522 3.87373 3.87767 3.90467 3.91092 3.91965 4.94392 4.95554 4.96715 4.97719 5.02859 5.09967 5.34430 5.35635 5.38728 5.41602 5.43127 5.60119 5.60583 5.65218 5.65989 5.68049 5.73845 5.77204 49.83308 49.86875 49.87343 49.89429 49.90279 49.92399 1-A. 1.4205 -3.8472 -0.2777 4.1104 15.2793 -22.7140 -40.5787 -3.1064 -4.9218 2.1360 31.2838 -6.7096 -24.5742 -3.1064 -4.9218 2.1360 -9.1643 -0.0508 4.3937 15.7116 -35.1571 15.3751 1.2131 -21.5628 -7.1351 7.7162 -217.6217 -401.2813 -152.3652 16.7421 -45.4186 -23.0171 46.1826 -21.3808 -2.0586 -157.0757 -168.9153 -112.3508 -43.1817 1.8807 -4.8872 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:.5949,.7605,1.2919;-.2444,1.0934,.7932;1.3813,1.3413,1.0326;.3196,-2.0153,.0835;-.879,-3.2796,-1.4618;-1.5234,-1.0106,-1.6816;2.5932,2.2886,.6224;2.9176,2.7907,1.3822;-1.509,1.5309,.0867;-1.6041,.9706,-.725;3.3514,1.7686,.3227;-1.4191,2.4396,-.2286;-1.0798,-2.5549,-.8541;-1.7921,-2.8852,-.2899;1.0878,-1.6415,.5722;1.2185,-2.2177,1.3366;-1.6747,-.1165,-2.0541;-2.5617,-.1432,-2.4337;.7883,-.2068,1.0084; 0.000000 1.031524 0.000000 1.011390 1.661815 0.000000 3.039981 3.238210 3.646216 0.000000 5.106663 4.960929 5.716950 2.328704 0.000000 4.057826 3.490989 4.619018 2.742605 2.369037 0.000000 2.603135 3.083745 1.591961 4.897285 6.885111 5.756657 0.000000 3.086168 3.636732 2.140836 5.615518 7.703954 6.599913 0.966790 0.000000 2.544147 1.513203 3.047074 3.989911 5.092680 3.096094 4.205866 4.781262 0.000000 2.991299 2.041751 3.484123 3.642777 4.374084 2.201437 4.601057 5.310248 0.990885 0.000000 3.090912 3.688744 2.137245 4.854640 6.823892 5.958587 0.966945 1.534701 4.871934 5.127486 0.000000 3.031077 2.058164 3.261734 4.792368 5.875539 3.745088 4.104290 4.639453 0.966061 1.561653 4.848837 0.000000 4.289774 4.089206 4.979635 1.768738 0.966810 1.807379 6.255398 7.039549 4.214610 3.566588 6.301822 5.044955 0.000000 4.635855 4.404269 5.448148 2.314128 1.537040 2.350166 6.843298 7.562563 4.441108 3.884781 6.963374 5.338187 0.966867 0.000000 2.555524 3.050142 3.032360 0.984226 3.269350 3.506592 4.208856 4.862990 4.128342 3.968871 4.100655 4.856040 2.750804 3.253236 0.000000 3.043106 3.660415 3.575639 1.555385 3.654855 4.252619 4.765131 5.288933 4.801371 4.730970 4.633388 5.576443 3.192940 3.486325 0.966112 0.000000 4.137138 3.408265 4.581652 3.485961 3.315024 0.980278 5.582335 6.430286 2.706288 1.718424 5.870599 3.151402 2.782030 3.285077 4.105392 4.927681 0.000000 4.965992 4.160716 5.455816 4.259444 3.689613 1.547875 6.467306 7.293240 3.203553 2.253207 6.798329 3.583143 3.241518 3.564612 4.959739 5.727842 0.965213 0.000000 1.026361 1.674283 1.657937 2.084715 4.280654 3.636788 3.103804 3.695735 3.024335 3.180307 3.307881 3.661401 3.531619 3.939254 1.529210 2.082431 3.931049 4.803582 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:-1.4126,-.2165,-.832;-.9064,.6821,-.8157;-2.1903,-.1655,-.1874;1.0937,-1.7428,-.0379;3.309,-1.4939,.6355;2.291,.6447,.5848;-3.4195,-.0447,.817;-4.2624,-.1002,.3468;-.1192,1.9743,-.8325;.639,1.8677,-.2035;-3.4301,-.7843,1.4398;-.6548,2.6972,-.4806;2.7091,-1.0266,.0384;3.1513,-1.0303,-.8214;.1656,-2.07,-.0545;.161,-2.8161,-.6683;1.9399,1.5167,.863;2.6678,2.1381,.7386;-.7763,-.9619,-.5269; 1.8834689 0.9720381 0.7358202 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= 3.99D-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 5.58867919e-01 -1.51358644e+00 -1.09236547e-01 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 0.000051210 -0.000086060 -0.000191276 0.000067183 0.000028123 0.000023054 -0.000189005 -0.000086569 0.000129141 0.000285219 0.000215494 0.000163254 0.001967848 -0.003919437 -0.004104096 -0.000197066 0.000419696 0.000017257 -0.007027902 0.000940670 -0.002233841 0.001765037 0.003378690 0.004559245 -0.001058270 -0.007726612 0.002629865 -0.000093936 -0.000160632 0.000359766 0.005336655 -0.004300376 -0.002348842 0.001089534 0.007832503 -0.002902250 0.002319941 0.006379058 0.000857847 -0.004292542 -0.002257256 0.003149791 -0.000285790 0.004416587 -0.007236880 0.000048712 -0.004793922 0.007153995 0.010433027 0.000574670 0.003072352 -0.010215588 -0.001027144 -0.003106748 -0.000004267 0.000172516 0.000008367 0.010433027 0.003695855 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.317713313220 -459.317713569230 -0.000000256010 -459.317713569243 -0.000000000013 -459.317713572635 -0.000000003392 -459.317713572714 -0.000000000078 -459.317713572724 -0.000000000011 -459.317713573 6 4.576765862581e+02 -1.658772208692e+03 4.501832422076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324522974 LenY= 11324475877 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) PT8845.400S Wed Jul 19 00:02:15 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 -0.720373 0.534826 0.521367 0.458631 0.329821 0.429052 -0.642034 0.338485 -0.743918 0.450410 0.334812 0.328460 -0.632437 0.322872 -0.756954 0.336521 -0.745524 0.326784 0.529200 1.00000 -19.17626 -19.15203 -19.15142 -19.14017 -19.13738 -19.13003 -1.08093 -1.04228 -1.03731 -1.02935 -1.02181 -1.01164 -0.57931 -0.57668 -0.55188 -0.55102 -0.54882 -0.54437 -0.53707 -0.44776 -0.43471 -0.42223 -0.40912 -0.39915 -0.38890 -0.35053 -0.34388 -0.34150 -0.33810 -0.32971 0.00424 0.02836 0.04559 0.06214 0.07661 0.09702 0.10943 0.11378 0.11680 0.12936 0.13349 0.14127 0.14877 0.15300 0.16655 0.17554 0.18079 0.18532 0.19699 0.20006 0.20890 0.22107 0.23428 0.23709 0.24645 0.25863 0.26519 0.26787 0.28567 0.29463 0.30344 0.31087 0.32238 0.34389 0.35873 0.40018 0.43491 0.47916 0.48902 0.49865 0.50574 0.50778 0.51069 0.53720 0.54989 0.57037 0.59143 0.63567 0.63777 0.65389 0.89928 0.91034 0.92551 0.94159 0.94696 0.96694 0.97313 0.98263 1.00683 1.01036 1.01287 1.02397 1.04486 1.05869 1.07458 1.09040 1.09936 1.11833 1.14320 1.19318 1.22116 1.26628 1.26806 1.27965 1.28179 1.29994 1.31223 1.31578 1.32839 1.36363 1.39470 1.40075 1.42074 1.43131 1.45119 1.46953 1.56409 1.57240 1.57826 1.60499 1.61592 1.62650 1.67108 1.68989 1.70580 1.75345 1.79377 1.86819 1.89474 1.96358 1.96685 2.00420 2.00900 2.03363 2.05980 2.08360 2.11324 2.22962 2.25173 2.26112 2.32052 2.35042 2.36620 2.53149 2.55352 2.56051 2.56267 2.58322 2.61782 2.63435 2.69311 2.71595 2.73276 2.77609 2.78003 2.81100 3.08252 3.08798 3.09634 3.11048 3.11963 3.13130 3.14397 3.15363 3.17268 3.20745 3.26717 3.27365 3.28562 3.28809 3.29240 3.30562 3.32583 3.50979 3.64567 3.66535 3.67438 3.70727 3.73404 3.82639 3.85113 3.87037 3.87659 3.90121 3.91151 3.92014 4.94468 4.95524 4.96564 4.98355 5.02446 5.10007 5.33965 5.35008 5.37990 5.41084 5.42212 5.58119 5.59005 5.64136 5.65043 5.66479 5.73736 5.77028 49.82990 49.86286 49.86895 49.88977 49.89829 49.92317 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 -0.712019 0.529645 0.521423 0.457007 0.330481 0.429573 -0.644912 0.339447 -0.743761 0.449207 0.336037 0.331362 -0.634161 0.324039 -0.758342 0.339413 -0.749779 0.330292 0.525049 1.00000 4.98738653e-01 -1.41311301e+00 -2.78652682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2677 -3.5918 -0.7083 3.8742 15.8564 -20.3329 -41.7202 -1.8183 -4.9185 2.3664 31.2553 -4.9340 -26.3213 -1.8183 -4.9185 2.3664 -11.7589 -0.1908 3.1946 16.4952 -36.4645 11.2331 0.7533 -17.2505 -6.4667 11.5895 -217.9952 -347.6765 -156.0751 21.1250 -40.3062 -13.4098 43.9992 -27.2215 -2.2228 -155.6712 -167.6519 -114.5571 -34.1905 7.3314 -2.7765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.3177136 4.32E-9 8.446E-6 3.170154,9.8749254,-13.0450794,13.0192212,12.5155444,4.6352413 C01 [X(H13O6)] 0.376797 -1.3954991 0.4836136 -0.000001717 0.000007415 -0.000002352 0.000003692 -0.000004416 0.000009050 -0.000005485 -0.000024286 0.000006447 0.000003096 0.000003235 -0.000003413 -0.000004148 0.000003298 -0.000008622 -0.000005613 0.000000941 0.000000260 0.000017587 -0.000003543 0.000005328 0.000007379 -0.000011204 0.000003388 0.000005663 0.000002742 0.000010307 0.000004903 0.000006872 0.000005986 0.000001444 -0.000007014 0.000003401 0.000002602 0.000006265 0.000009488 -0.000015947 0.000010027 -0.000018511 -0.000008339 0.000004298 -0.000006162 -0.000002686 -0.000005363 -0.000011785 -0.000002631 -0.000006040 -0.000007615 0.000000035 0.000021929 0.000008629 -0.000006587 0.000009509 0.000000204 0.000006752 -0.000014666 -0.000004027 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:.5949,.7605,1.2919;-.2444,1.0934,.7932;1.3813,1.3413,1.0326;.3196,-2.0153,.0835;-.879,-3.2796,-1.4618;-1.5234,-1.0105,-1.6816;2.5932,2.2886,.6224;2.9176,2.7907,1.3822;-1.509,1.5309,.0867;-1.6041,.9706,-.725;3.3514,1.7686,.3227;-1.4191,2.4396,-.2286;-1.0798,-2.5549,-.8541;-1.7921,-2.8852,-.2899;1.0878,-1.6415,.5722;1.2185,-2.2177,1.3366;-1.6747,-.1165,-2.0541;-2.5617,-.1432,-2.4337;.7883,-.2068,1.0084; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization basicity/ CONF46 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:.5949,.7605,1.2919;-.2444,1.0934,.7932;1.3813,1.3413,1.0326;.3196,-2.0153,.0835;-.879,-3.2796,-1.4618;-1.5234,-1.0106,-1.6816;2.5932,2.2886,.6224;2.9176,2.7907,1.3822;-1.509,1.5309,.0867;-1.6041,.9706,-.725;3.3514,1.7686,.3227;-1.4191,2.4396,-.2286;-1.0798,-2.5549,-.8541;-1.7921,-2.8852,-.2899;1.0878,-1.6415,.5722;1.2185,-2.2177,1.3366;-1.6747,-.1165,-2.0541;-2.5617,-.1432,-2.4337;.7883,-.2068,1.0084; Optimization basicity/ CONF46 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/CONF46/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 4 5 6 6 7 7 9 9 10 13 15 15 17 2 3 19 9 7 13 15 13 13 17 8 11 10 12 17 14 16 19 18 1.0315 1.0114 1.0264 1.5132 1.592 1.7687 0.9842 0.9668 1.8074 0.9803 0.9668 0.9669 0.9909 0.9661 1.7184 0.9669 0.9661 1.5292 0.9652 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 3 3 8 2 2 10 4 4 4 5 5 6 4 4 16 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 5 6 14 6 14 14 16 19 19 10 18 18 108.8655 108.8969 108.8983 111.2201 110.9042 105.0551 107.4068 110.2718 105.8731 113.4262 100.1511 112.1929 113.8124 105.2877 112.2226 105.7794 110.1887 111.1197 106.0665 105.4254 111.065 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 13 13 9 1 1 1 13 13 9 1 2 3 4 6 10 19 2 3 4 6 10 19 9 7 15 17 17 15 9 7 15 17 17 15 4 12 2 1 4 6 4 12 2 1 4 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.4934 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 178.6799 176.0137 172.5558 174.3815 179.9403 177.892 179.2004 182.685 178.3404 179.926 179.2544 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 19 19 3 3 19 19 2 2 3 3 2 2 12 12 5 5 6 6 14 14 4 4 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 9 9 9 9 15 15 15 15 17 17 17 17 15 15 15 15 15 15 17 17 17 17 17 17 8 11 8 11 10 12 10 12 4 16 4 16 6 18 6 18 16 19 16 19 16 19 10 18 10 18 10 18 114.9107 -128.2752 -126.452 -9.6379 95.5271 -19.8024 -23.4458 -138.7753 -12.9755 -130.0646 -131.3468 111.5641 47.9231 161.6513 165.4641 -80.8077 -82.7564 156.7821 156.2553 35.7938 37.6512 -82.8103 -46.8096 -164.8657 -167.2711 74.6728 71.2735 -46.7826 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. 0.00022 0.00042 0.00073 0.00160 0.00258 0.00389 0.00449 0.00616 0.00653 0.00685 0.00882 0.00930 0.01034 0.01156 0.01213 0.01326 0.01460 0.01496 0.01610 0.01729 0.01804 0.01891 0.01991 0.02268 0.02394 0.02433 0.02781 0.02934 0.03233 0.03422 0.03565 0.05333 0.06331 0.06711 0.06882 0.07104 0.07543 0.08561 0.33678 0.34721 0.39097 0.43008 0.45377 0.46451 0.52123 0.52140 0.52365 0.52402 0.52424 0.52443 0.52656 Angle between quadratic step and forces= 66.74 degrees. 1 2 0.00050613 0.00000029 0.00000028 0.00000007 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 1.94930 1.91125 1.93954 2.85954 3.00837 3.34243 1.85992 1.82701 3.41545 1.85246 1.82697 1.82726 1.87250 1.82559 3.24735 1.82711 1.82569 2.88979 1.82399 1.90006 1.90061 1.90063 1.94116 1.93564 1.83356 1.87460 1.92461 1.84783 1.97966 1.74797 1.95814 1.98640 1.83762 1.95865 1.84620 1.92316 1.93941 1.85121 1.84002 1.93845 3.11530 3.11855 3.07202 3.01167 3.04353 3.14055 3.10480 3.12764 3.18845 3.11263 3.14030 3.12858 2.00557 -2.23883 -2.20700 -0.16821 1.66726 -0.34562 -0.40921 -2.42209 -0.22647 -2.27006 -2.29243 1.94716 0.83642 2.82135 2.88789 -1.41036 -1.44437 2.73636 2.72717 0.62472 0.65714 -1.44531 -0.81698 -2.87745 -2.91943 1.30329 1.24396 -0.81651 -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 -0.00001 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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 0.00001 -0.00012 0.00009 -0.00009 0.00064 0.00042 -0.00002 0.00000 -0.00033 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00015 0.00000 0.00001 -0.00027 0.00001 0.00003 0.00009 -0.00012 0.00016 -0.00003 0.00001 -0.00019 0.00020 0.00001 -0.00050 -0.00029 -0.00012 0.00083 0.00001 0.00006 -0.00001 -0.00008 -0.00023 0.00050 -0.00003 0.00065 -0.00006 0.00006 0.00014 -0.00008 -0.00011 0.00017 0.00002 0.00016 0.00000 0.00017 0.00008 -0.00005 -0.00145 -0.00138 -0.00143 -0.00136 -0.00017 -0.00016 -0.00008 -0.00007 0.00023 0.00041 0.00019 0.00037 0.00004 0.00060 0.00014 0.00071 0.00008 0.00040 -0.00052 -0.00020 -0.00040 -0.00009 0.00002 -0.00095 0.00043 -0.00054 -0.00028 -0.00125 0.00001 -0.00012 0.00009 -0.00009 0.00064 0.00042 -0.00002 0.00000 -0.00033 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00015 0.00000 0.00001 -0.00027 0.00001 0.00003 0.00009 -0.00012 0.00016 -0.00003 0.00001 -0.00019 0.00020 0.00001 -0.00050 -0.00029 -0.00012 0.00083 0.00001 0.00006 -0.00001 -0.00008 -0.00023 0.00050 -0.00003 0.00065 -0.00006 0.00006 0.00014 -0.00008 -0.00011 0.00017 0.00002 0.00016 0.00000 0.00017 0.00008 -0.00005 -0.00145 -0.00138 -0.00143 -0.00136 -0.00017 -0.00016 -0.00008 -0.00007 0.00023 0.00041 0.00019 0.00037 0.00004 0.00060 0.00014 0.00071 0.00008 0.00040 -0.00052 -0.00020 -0.00040 -0.00009 0.00002 -0.00095 0.00043 -0.00054 -0.00028 -0.00125 1.94931 1.91113 1.93963 2.85945 3.00901 3.34285 1.85989 1.82701 3.41512 1.85248 1.82696 1.82724 1.87251 1.82559 3.24721 1.82712 1.82569 2.88951 1.82400 1.90010 1.90070 1.90051 1.94131 1.93561 1.83356 1.87441 1.92481 1.84784 1.97916 1.74768 1.95802 1.98723 1.83762 1.95871 1.84619 1.92308 1.93917 1.85171 1.83999 1.93910 3.11524 3.11861 3.07216 3.01159 3.04342 3.14072 3.10482 3.12779 3.18846 3.11279 3.14039 3.12853 2.00412 -2.24021 -2.20843 -0.16957 1.66709 -0.34578 -0.40928 -2.42216 -0.22623 -2.26964 -2.29224 1.94753 0.83645 2.82195 2.88803 -1.40965 -1.44429 2.73676 2.72665 0.62452 0.65674 -1.44540 -0.81696 -2.87840 -2.91901 1.30275 1.24368 -0.81776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001894 0.000506 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.040814e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 291.5983356767 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) -0.0133312220 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.031524 0.000000 1.011390 1.661815 0.000000 3.039981 3.238210 3.646216 0.000000 5.106663 4.960929 5.716950 2.328704 0.000000 4.057826 3.490989 4.619018 2.742605 2.369037 0.000000 2.603135 3.083745 1.591961 4.897285 6.885111 5.756657 0.000000 3.086168 3.636732 2.140836 5.615518 7.703954 6.599913 0.966790 0.000000 2.544147 1.513203 3.047074 3.989911 5.092680 3.096094 4.205866 4.781262 0.000000 2.991299 2.041751 3.484123 3.642777 4.374084 2.201437 4.601057 5.310248 0.990885 0.000000 3.090912 3.688744 2.137245 4.854640 6.823892 5.958587 0.966945 1.534701 4.871934 5.127486 0.000000 3.031077 2.058164 3.261734 4.792368 5.875539 3.745088 4.104290 4.639453 0.966061 1.561653 4.848837 0.000000 4.289774 4.089206 4.979635 1.768738 0.966810 1.807379 6.255398 7.039549 4.214610 3.566588 6.301822 5.044955 0.000000 4.635855 4.404269 5.448148 2.314128 1.537040 2.350166 6.843298 7.562563 4.441108 3.884781 6.963374 5.338187 0.966867 0.000000 2.555524 3.050142 3.032360 0.984226 3.269350 3.506592 4.208856 4.862990 4.128342 3.968871 4.100655 4.856040 2.750804 3.253236 0.000000 3.043106 3.660415 3.575639 1.555385 3.654855 4.252619 4.765131 5.288933 4.801371 4.730970 4.633388 5.576443 3.192940 3.486325 0.966112 0.000000 4.137138 3.408265 4.581652 3.485961 3.315024 0.980278 5.582335 6.430286 2.706288 1.718424 5.870599 3.151402 2.782030 3.285077 4.105392 4.927681 0.000000 4.965992 4.160716 5.455816 4.259444 3.689613 1.547875 6.467306 7.293240 3.203553 2.253207 6.798329 3.583143 3.241518 3.564612 4.959739 5.727842 0.965213 0.000000 1.026361 1.674283 1.657937 2.084715 4.280654 3.636788 3.103804 3.695735 3.024335 3.180307 3.307881 3.661401 3.531619 3.939254 1.529210 2.082431 3.931049 4.803582 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:-1.4126,-.2165,-.832;-.9064,.6821,-.8157;-2.1903,-.1655,-.1874;1.0937,-1.7428,-.0379;3.309,-1.4939,.6355;2.291,.6447,.5848;-3.4195,-.0447,.817;-4.2624,-.1002,.3468;-.1192,1.9743,-.8325;.639,1.8677,-.2035;-3.4301,-.7843,1.4398;-.6548,2.6972,-.4806;2.7091,-1.0266,.0384;3.1513,-1.0303,-.8214;.1656,-2.07,-.0545;.161,-2.8161,-.6683;1.9399,1.5167,.863;2.6678,2.1381,.7386;-.7763,-.9619,-.5269; 1.8834689 0.9720381 0.7358202 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= 3.99D-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 -459.317713572719 -459.317713573 1 4.576765851208e+02 -1.658772198179e+03 4.501832328320e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324522974 LenY= 11324475877 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= 11324620800 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= 2.34D+01 1.04D+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= 8.55D-01 1.33D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 7.78D-03 1.30D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-05 6.72D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.65D-08 1.74D-05. 30 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 2.13D-11 4.42D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.25D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 318 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.219 -0.496 62.707 0.347 -0.580 55.880 59.890 -0.628 58.652 0.551 -0.503 52.907 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1198S Wed Jul 19 00:04:48 2023 -19.17626 -19.15202 -19.15142 -19.14017 -19.13738 -19.13003 -1.08093 -1.04228 -1.03731 -1.02935 -1.02181 -1.01164 -0.57931 -0.57668 -0.55188 -0.55102 -0.54882 -0.54437 -0.53707 -0.44776 -0.43471 -0.42223 -0.40912 -0.39915 -0.38890 -0.35053 -0.34388 -0.34150 -0.33810 -0.32971 0.00424 0.02836 0.04559 0.06214 0.07661 0.09702 0.10943 0.11378 0.11680 0.12936 0.13349 0.14127 0.14877 0.15300 0.16655 0.17554 0.18079 0.18532 0.19699 0.20006 0.20890 0.22107 0.23428 0.23709 0.24645 0.25863 0.26519 0.26787 0.28567 0.29463 0.30344 0.31087 0.32238 0.34389 0.35873 0.40018 0.43491 0.47916 0.48902 0.49865 0.50574 0.50778 0.51069 0.53720 0.54989 0.57037 0.59143 0.63567 0.63777 0.65389 0.89928 0.91034 0.92551 0.94159 0.94696 0.96694 0.97313 0.98263 1.00683 1.01036 1.01287 1.02397 1.04486 1.05869 1.07458 1.09040 1.09936 1.11833 1.14320 1.19318 1.22116 1.26628 1.26806 1.27965 1.28179 1.29994 1.31223 1.31578 1.32839 1.36363 1.39470 1.40075 1.42074 1.43131 1.45119 1.46953 1.56409 1.57240 1.57826 1.60499 1.61592 1.62650 1.67108 1.68989 1.70580 1.75345 1.79377 1.86819 1.89474 1.96358 1.96685 2.00420 2.00900 2.03363 2.05980 2.08360 2.11324 2.22962 2.25173 2.26112 2.32052 2.35042 2.36620 2.53149 2.55352 2.56051 2.56267 2.58322 2.61782 2.63435 2.69311 2.71595 2.73276 2.77609 2.78003 2.81100 3.08252 3.08798 3.09634 3.11048 3.11963 3.13130 3.14397 3.15363 3.17268 3.20745 3.26717 3.27365 3.28563 3.28809 3.29240 3.30562 3.32583 3.50979 3.64567 3.66535 3.67438 3.70727 3.73404 3.82639 3.85113 3.87037 3.87659 3.90121 3.91151 3.92014 4.94468 4.95524 4.96564 4.98355 5.02446 5.10007 5.33965 5.35008 5.37990 5.41084 5.42212 5.58119 5.59005 5.64136 5.65043 5.66479 5.73736 5.77028 49.82990 49.86286 49.86895 49.88977 49.89829 49.92317 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 -0.712019 0.529645 0.521423 0.457007 0.330480 0.429573 -0.644912 0.339446 -0.743761 0.449207 0.336037 0.331362 -0.634161 0.324039 -0.758342 0.339413 -0.749779 0.330292 0.525049 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.864098 0.030571 0.036808 0.020359 0.038078 0.010086 1.00000 4.98738673e-01 -1.41311293e+00 -2.78652682e-01 6.42192051e+01 -4.95818891e-01 6.27070287e+01 3.46698008e-01 -5.80492335e-01 5.58801180e+01 -17.5236 -9.9562 -0.0014 -0.0012 0.0002 10.7954 23.7237 33.0325 50.1134 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 21.1050 30.2635 49.3926 67.2245 73.8169 103.4794 127.7773 196.8685 208.5193 233.5081 255.8054 264.6826 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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:.5949,.7605,1.2919;-.2444,1.0934,.7932;1.3813,1.3413,1.0326;.3196,-2.0153,.0835;-.879,-3.2796,-1.4618;-1.5234,-1.0105,-1.6816;2.5932,2.2886,.6224;2.9176,2.7907,1.3822;-1.509,1.5309,.0867;-1.6041,.9706,-.725;3.3514,1.7686,.3227;-1.4191,2.4396,-.2286;-1.0798,-2.5549,-.8541;-1.7921,-2.8852,-.2899;1.0878,-1.6415,.5722;1.2185,-2.2177,1.3366;-1.6747,-.1165,-2.0541;-2.5617,-.1432,-2.4337;.7883,-.2068,1.0084; Gaussian 16 19-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:.5949,.7605,1.2919;-.2444,1.0934,.7932;1.3813,1.3413,1.0326;.3196,-2.0153,.0835;-.879,-3.2796,-1.4618;-1.5234,-1.0106,-1.6816;2.5932,2.2886,.6224;2.9176,2.7907,1.3822;-1.509,1.5309,.0867;-1.6041,.9706,-.725;3.3514,1.7686,.3227;-1.4191,2.4396,-.2286;-1.0798,-2.5549,-.8541;-1.7921,-2.8852,-.2899;1.0878,-1.6415,.5722;1.2185,-2.2177,1.3366;-1.6747,-.1165,-2.0541;-2.5617,-.1432,-2.4337;.7883,-.2068,1.0084; 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/ CONF46 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 30 291.5983356767 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) -0.0133312220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031524 0.000000 1.011390 1.661815 0.000000 3.039981 3.238210 3.646216 0.000000 5.106663 4.960929 5.716950 2.328704 0.000000 4.057826 3.490989 4.619018 2.742605 2.369037 0.000000 2.603135 3.083745 1.591961 4.897285 6.885111 5.756657 0.000000 3.086168 3.636732 2.140836 5.615518 7.703954 6.599913 0.966790 0.000000 2.544147 1.513203 3.047074 3.989911 5.092680 3.096094 4.205866 4.781262 0.000000 2.991299 2.041751 3.484123 3.642777 4.374084 2.201437 4.601057 5.310248 0.990885 0.000000 3.090912 3.688744 2.137245 4.854640 6.823892 5.958587 0.966945 1.534701 4.871934 5.127486 0.000000 3.031077 2.058164 3.261734 4.792368 5.875539 3.745088 4.104290 4.639453 0.966061 1.561653 4.848837 0.000000 4.289774 4.089206 4.979635 1.768738 0.966810 1.807379 6.255398 7.039549 4.214610 3.566588 6.301822 5.044955 0.000000 4.635855 4.404269 5.448148 2.314128 1.537040 2.350166 6.843298 7.562563 4.441108 3.884781 6.963374 5.338187 0.966867 0.000000 2.555524 3.050142 3.032360 0.984226 3.269350 3.506592 4.208856 4.862990 4.128342 3.968871 4.100655 4.856040 2.750804 3.253236 0.000000 3.043106 3.660415 3.575639 1.555385 3.654855 4.252619 4.765131 5.288933 4.801371 4.730970 4.633388 5.576443 3.192940 3.486325 0.966112 0.000000 4.137138 3.408265 4.581652 3.485961 3.315024 0.980278 5.582335 6.430286 2.706288 1.718424 5.870599 3.151402 2.782030 3.285077 4.105392 4.927681 0.000000 4.965992 4.160716 5.455816 4.259444 3.689613 1.547875 6.467306 7.293240 3.203553 2.253207 6.798329 3.583143 3.241518 3.564612 4.959739 5.727842 0.965213 0.000000 1.026361 1.674283 1.657937 2.084715 4.280654 3.636788 3.103804 3.695735 3.024335 3.180307 3.307881 3.661401 3.531619 3.939254 1.529210 2.082431 3.931049 4.803582 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:-1.4126,-.2165,-.832;-.9064,.6821,-.8157;-2.1903,-.1655,-.1874;1.0937,-1.7428,-.0379;3.309,-1.4939,.6355;2.291,.6447,.5848;-3.4195,-.0447,.817;-4.2624,-.1002,.3468;-.1192,1.9743,-.8325;.639,1.8677,-.2035;-3.4301,-.7843,1.4398;-.6548,2.6972,-.4806;2.7091,-1.0266,.0384;3.1513,-1.0303,-.8214;.1656,-2.07,-.0545;.161,-2.8161,-.6683;1.9399,1.5167,.863;2.6678,2.1381,.7386;-.7763,-.9619,-.5269; 1.8834689 0.9720381 0.7358202 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= 3.99D-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 -459.317713572720 -459.317713573 1 4.576765868834e+02 -1.658772198722e+03 4.501832316129e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324522974 LenY= 11324475877 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. PT37.100S Wed Jul 19 00:04:54 2023 -19.17626 -19.15203 -19.15142 -19.14017 -19.13738 -19.13003 -1.08093 -1.04228 -1.03731 -1.02935 -1.02181 -1.01164 -0.57931 -0.57668 -0.55188 -0.55102 -0.54882 -0.54437 -0.53707 -0.44776 -0.43471 -0.42223 -0.40912 -0.39915 -0.38890 -0.35053 -0.34388 -0.34150 -0.33810 -0.32971 0.00424 0.02836 0.04559 0.06214 0.07661 0.09702 0.10943 0.11378 0.11680 0.12936 0.13349 0.14127 0.14877 0.15300 0.16655 0.17554 0.18079 0.18532 0.19699 0.20006 0.20890 0.22107 0.23428 0.23709 0.24645 0.25863 0.26519 0.26787 0.28567 0.29463 0.30344 0.31087 0.32238 0.34389 0.35873 0.40018 0.43491 0.47916 0.48902 0.49865 0.50574 0.50778 0.51069 0.53720 0.54989 0.57037 0.59143 0.63567 0.63777 0.65389 0.89928 0.91034 0.92551 0.94159 0.94696 0.96694 0.97313 0.98263 1.00683 1.01036 1.01287 1.02397 1.04486 1.05869 1.07458 1.09040 1.09936 1.11833 1.14320 1.19318 1.22116 1.26628 1.26806 1.27965 1.28179 1.29994 1.31223 1.31578 1.32839 1.36363 1.39470 1.40075 1.42074 1.43131 1.45119 1.46953 1.56409 1.57240 1.57826 1.60499 1.61592 1.62650 1.67108 1.68989 1.70580 1.75345 1.79377 1.86819 1.89474 1.96358 1.96685 2.00420 2.00900 2.03363 2.05980 2.08360 2.11324 2.22962 2.25173 2.26112 2.32052 2.35042 2.36620 2.53149 2.55352 2.56051 2.56267 2.58322 2.61782 2.63435 2.69311 2.71595 2.73276 2.77609 2.78003 2.81100 3.08252 3.08798 3.09634 3.11048 3.11963 3.13130 3.14397 3.15363 3.17268 3.20745 3.26717 3.27365 3.28562 3.28809 3.29240 3.30562 3.32583 3.50979 3.64567 3.66535 3.67438 3.70727 3.73404 3.82639 3.85113 3.87037 3.87659 3.90121 3.91151 3.92014 4.94468 4.95524 4.96564 4.98355 5.02446 5.10007 5.33965 5.35008 5.37990 5.41084 5.42212 5.58119 5.59005 5.64136 5.65043 5.66479 5.73736 5.77028 49.82990 49.86286 49.86895 49.88977 49.89829 49.92317 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 -0.712019 0.529645 0.521423 0.457007 0.330481 0.429573 -0.644912 0.339447 -0.743761 0.449207 0.336037 0.331362 -0.634161 0.324039 -0.758342 0.339413 -0.749779 0.330292 0.525049 1.00000 1.2677 -3.5918 -0.7083 3.8742 15.8564 -20.3329 -41.7202 -1.8183 -4.9185 2.3664 31.2553 -4.9340 -26.3213 -1.8183 -4.9185 2.3664 -11.7589 -0.1908 3.1946 16.4952 -36.4645 11.2331 0.7533 -17.2505 -6.4667 11.5895 -217.9952 -347.6765 -156.0751 21.1250 -40.3062 -13.4098 43.9992 -27.2215 -2.2228 -155.6712 -167.6519 -114.5571 -34.1905 7.3314 -2.7765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 19-Jul-2023 0 Wavefunction basicity/ CONF46 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3177136 RMSD=6.520e-10 Dipole=0.376797,-1.3954992,0.4836137 Quadrupole=3.1701541,9.8749252,-13.0450793,13.0192212,12.5155447,4.6352414 PG=C01 [X(H13O6)] 0 0.5949253579 0.7605083351 1.2919209275 0 -0.2443966257 1.0933994139 0.7931580916 0 1.38129161 1.3412710372 1.0325904193 0 0.3195854249 -2.01534596 0.0834905093 0 -0.8790092673 -3.2796327214 -1.4617643529 0 -1.5234226421 -1.0105499736 -1.6816127804 0 2.5931864771 2.2885740417 0.6223850442 0 2.917581651 2.7906668126 1.3822224475 0 -1.5090311384 1.5308554351 0.0866764749 0 -1.6040747122 0.9705595542 -0.7250431444 0 3.3513690361 1.7686471234 0.3226885638 0 -1.4190777166 2.4395908998 -0.2285720755 0 -1.0797539259 -2.5549152786 -0.8541389347 0 -1.7920767597 -2.8851952134 -0.2899200341 0 1.0877842939 -1.6415295136 0.572194755 0 1.2184573036 -2.2176968792 1.3366087037 0 -1.6746829974 -0.1164913842 -2.0540711653 0 -2.5617198152 -0.1432100667 -2.4336614736 0 0.7882664461 -0.2067896623 1.008423024 Gaussian 16 19-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:.5949,.7605,1.2919;-.2444,1.0934,.7932;1.3813,1.3413,1.0326;.3196,-2.0153,.0835;-.879,-3.2796,-1.4618;-1.5234,-1.0106,-1.6816;2.5932,2.2886,.6224;2.9176,2.7907,1.3822;-1.509,1.5309,.0867;-1.6041,.9706,-.725;3.3514,1.7686,.3227;-1.4191,2.4396,-.2286;-1.0798,-2.5549,-.8541;-1.7921,-2.8852,-.2899;1.0878,-1.6415,.5722;1.2185,-2.2177,1.3366;-1.6747,-.1165,-2.0541;-2.5617,-.1432,-2.4337;.7883,-.2068,1.0084; 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/ CONF46 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 30 291.5983356767 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) -0.0133312220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031524 0.000000 1.011390 1.661815 0.000000 3.039981 3.238210 3.646216 0.000000 5.106663 4.960929 5.716950 2.328704 0.000000 4.057826 3.490989 4.619018 2.742605 2.369037 0.000000 2.603135 3.083745 1.591961 4.897285 6.885111 5.756657 0.000000 3.086168 3.636732 2.140836 5.615518 7.703954 6.599913 0.966790 0.000000 2.544147 1.513203 3.047074 3.989911 5.092680 3.096094 4.205866 4.781262 0.000000 2.991299 2.041751 3.484123 3.642777 4.374084 2.201437 4.601057 5.310248 0.990885 0.000000 3.090912 3.688744 2.137245 4.854640 6.823892 5.958587 0.966945 1.534701 4.871934 5.127486 0.000000 3.031077 2.058164 3.261734 4.792368 5.875539 3.745088 4.104290 4.639453 0.966061 1.561653 4.848837 0.000000 4.289774 4.089206 4.979635 1.768738 0.966810 1.807379 6.255398 7.039549 4.214610 3.566588 6.301822 5.044955 0.000000 4.635855 4.404269 5.448148 2.314128 1.537040 2.350166 6.843298 7.562563 4.441108 3.884781 6.963374 5.338187 0.966867 0.000000 2.555524 3.050142 3.032360 0.984226 3.269350 3.506592 4.208856 4.862990 4.128342 3.968871 4.100655 4.856040 2.750804 3.253236 0.000000 3.043106 3.660415 3.575639 1.555385 3.654855 4.252619 4.765131 5.288933 4.801371 4.730970 4.633388 5.576443 3.192940 3.486325 0.966112 0.000000 4.137138 3.408265 4.581652 3.485961 3.315024 0.980278 5.582335 6.430286 2.706288 1.718424 5.870599 3.151402 2.782030 3.285077 4.105392 4.927681 0.000000 4.965992 4.160716 5.455816 4.259444 3.689613 1.547875 6.467306 7.293240 3.203553 2.253207 6.798329 3.583143 3.241518 3.564612 4.959739 5.727842 0.965213 0.000000 1.026361 1.674283 1.657937 2.084715 4.280654 3.636788 3.103804 3.695735 3.024335 3.180307 3.307881 3.661401 3.531619 3.939254 1.529210 2.082431 3.931049 4.803582 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:-1.4126,-.2165,-.832;-.9064,.6821,-.8157;-2.1903,-.1655,-.1874;1.0937,-1.7428,-.0379;3.309,-1.4939,.6355;2.291,.6447,.5848;-3.4195,-.0447,.817;-4.2624,-.1002,.3468;-.1192,1.9743,-.8325;.639,1.8677,-.2035;-3.4301,-.7843,1.4398;-.6548,2.6972,-.4806;2.7091,-1.0266,.0384;3.1513,-1.0303,-.8214;.1656,-2.07,-.0545;.161,-2.8161,-.6683;1.9399,1.5167,.863;2.6678,2.1381,.7386;-.7763,-.9619,-.5269; 1.8834689 0.9720381 0.7358202 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= 3.99D-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 -459.317713572720 -459.317713573 1 4.576765868834e+02 -1.658772198722e+03 4.501832316129e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324522974 LenY= 11324475877 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. PT245.800S Wed Jul 19 00:05:29 2023 -19.17626 -19.15203 -19.15142 -19.14017 -19.13738 -19.13003 -1.08093 -1.04228 -1.03731 -1.02935 -1.02181 -1.01164 -0.57931 -0.57668 -0.55188 -0.55102 -0.54882 -0.54437 -0.53707 -0.44776 -0.43471 -0.42223 -0.40912 -0.39915 -0.38890 -0.35053 -0.34388 -0.34150 -0.33810 -0.32971 0.00424 0.02836 0.04559 0.06214 0.07661 0.09702 0.10943 0.11378 0.11680 0.12936 0.13349 0.14127 0.14877 0.15300 0.16655 0.17554 0.18079 0.18532 0.19699 0.20006 0.20890 0.22107 0.23428 0.23709 0.24645 0.25863 0.26519 0.26787 0.28567 0.29463 0.30344 0.31087 0.32238 0.34389 0.35873 0.40018 0.43491 0.47916 0.48902 0.49865 0.50574 0.50778 0.51069 0.53720 0.54989 0.57037 0.59143 0.63567 0.63777 0.65389 0.89928 0.91034 0.92551 0.94159 0.94696 0.96694 0.97313 0.98263 1.00683 1.01036 1.01287 1.02397 1.04486 1.05869 1.07458 1.09040 1.09936 1.11833 1.14320 1.19318 1.22116 1.26628 1.26806 1.27965 1.28179 1.29994 1.31223 1.31578 1.32839 1.36363 1.39470 1.40075 1.42074 1.43131 1.45119 1.46953 1.56409 1.57240 1.57826 1.60499 1.61592 1.62650 1.67108 1.68989 1.70580 1.75345 1.79377 1.86819 1.89474 1.96358 1.96685 2.00420 2.00900 2.03363 2.05980 2.08360 2.11324 2.22962 2.25173 2.26112 2.32052 2.35042 2.36620 2.53149 2.55352 2.56051 2.56267 2.58322 2.61782 2.63435 2.69311 2.71595 2.73276 2.77609 2.78003 2.81100 3.08252 3.08798 3.09634 3.11048 3.11963 3.13130 3.14397 3.15363 3.17268 3.20745 3.26717 3.27365 3.28562 3.28809 3.29240 3.30562 3.32583 3.50979 3.64567 3.66535 3.67438 3.70727 3.73404 3.82639 3.85113 3.87037 3.87659 3.90121 3.91151 3.92014 4.94468 4.95524 4.96564 4.98355 5.02446 5.10007 5.33965 5.35008 5.37990 5.41084 5.42212 5.58119 5.59005 5.64136 5.65043 5.66479 5.73736 5.77028 49.82990 49.86286 49.86895 49.88977 49.89829 49.92317 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 -0.712019 0.529645 0.521423 0.457007 0.330481 0.429573 -0.644912 0.339447 -0.743761 0.449207 0.336037 0.331362 -0.634161 0.324039 -0.758342 0.339413 -0.749779 0.330292 0.525049 1.00000 1.2677 -3.5918 -0.7083 3.8742 15.8564 -20.3329 -41.7202 -1.8183 -4.9185 2.3664 31.2553 -4.9340 -26.3213 -1.8183 -4.9185 2.3664 -11.7589 -0.1908 3.1946 16.4952 -36.4645 11.2331 0.7533 -17.2505 -6.4667 11.5895 -217.9952 -347.6765 -156.0751 21.1250 -40.3062 -13.4098 43.9992 -27.2215 -2.2228 -155.6712 -167.6519 -114.5571 -34.1905 7.3314 -2.7765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 19-Jul-2023 0 Wavefunction basicity/CONF46 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3177136 RMSD=6.520e-10 Dipole=0.376797,-1.3954992,0.4836137 Quadrupole=3.1701541,9.8749252,-13.0450793,13.0192212,12.5155447,4.6352414 PG=C01 [X(H13O6)] 0 0.5949253579 0.7605083351 1.2919209275 0 -0.2443966257 1.0933994139 0.7931580916 0 1.38129161 1.3412710372 1.0325904193 0 0.3195854249 -2.01534596 0.0834905093 0 -0.8790092673 -3.2796327214 -1.4617643529 0 -1.5234226421 -1.0105499736 -1.6816127804 0 2.5931864771 2.2885740417 0.6223850442 0 2.917581651 2.7906668126 1.3822224475 0 -1.5090311384 1.5308554351 0.0866764749 0 -1.6040747122 0.9705595542 -0.7250431444 0 3.3513690361 1.7686471234 0.3226885638 0 -1.4190777166 2.4395908998 -0.2285720755 0 -1.0797539259 -2.5549152786 -0.8541389347 0 -1.7920767597 -2.8851952134 -0.2899200341 0 1.0877842939 -1.6415295136 0.572194755 0 1.2184573036 -2.2176968792 1.3366087037 0 -1.6746829974 -0.1164913842 -2.0540711653 0 -2.5617198152 -0.1432100667 -2.4336614736 0 0.7882664461 -0.2067896623 1.008423024 Gaussian 16 19-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:.5949,.7605,1.2919;-.2444,1.0934,.7932;1.3813,1.3413,1.0326;.3196,-2.0153,.0835;-.879,-3.2796,-1.4618;-1.5234,-1.0106,-1.6816;2.5932,2.2886,.6224;2.9176,2.7907,1.3822;-1.509,1.5309,.0867;-1.6041,.9706,-.725;3.3514,1.7686,.3227;-1.4191,2.4396,-.2286;-1.0798,-2.5549,-.8541;-1.7921,-2.8852,-.2899;1.0878,-1.6415,.5722;1.2185,-2.2177,1.3366;-1.6747,-.1165,-2.0541;-2.5617,-.1432,-2.4337;.7883,-.2068,1.0084; 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/ CONF46 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 30 291.5983356767 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) -0.0133312220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031524 0.000000 1.011390 1.661815 0.000000 3.039981 3.238210 3.646216 0.000000 5.106663 4.960929 5.716950 2.328704 0.000000 4.057826 3.490989 4.619018 2.742605 2.369037 0.000000 2.603135 3.083745 1.591961 4.897285 6.885111 5.756657 0.000000 3.086168 3.636732 2.140836 5.615518 7.703954 6.599913 0.966790 0.000000 2.544147 1.513203 3.047074 3.989911 5.092680 3.096094 4.205866 4.781262 0.000000 2.991299 2.041751 3.484123 3.642777 4.374084 2.201437 4.601057 5.310248 0.990885 0.000000 3.090912 3.688744 2.137245 4.854640 6.823892 5.958587 0.966945 1.534701 4.871934 5.127486 0.000000 3.031077 2.058164 3.261734 4.792368 5.875539 3.745088 4.104290 4.639453 0.966061 1.561653 4.848837 0.000000 4.289774 4.089206 4.979635 1.768738 0.966810 1.807379 6.255398 7.039549 4.214610 3.566588 6.301822 5.044955 0.000000 4.635855 4.404269 5.448148 2.314128 1.537040 2.350166 6.843298 7.562563 4.441108 3.884781 6.963374 5.338187 0.966867 0.000000 2.555524 3.050142 3.032360 0.984226 3.269350 3.506592 4.208856 4.862990 4.128342 3.968871 4.100655 4.856040 2.750804 3.253236 0.000000 3.043106 3.660415 3.575639 1.555385 3.654855 4.252619 4.765131 5.288933 4.801371 4.730970 4.633388 5.576443 3.192940 3.486325 0.966112 0.000000 4.137138 3.408265 4.581652 3.485961 3.315024 0.980278 5.582335 6.430286 2.706288 1.718424 5.870599 3.151402 2.782030 3.285077 4.105392 4.927681 0.000000 4.965992 4.160716 5.455816 4.259444 3.689613 1.547875 6.467306 7.293240 3.203553 2.253207 6.798329 3.583143 3.241518 3.564612 4.959739 5.727842 0.965213 0.000000 1.026361 1.674283 1.657937 2.084715 4.280654 3.636788 3.103804 3.695735 3.024335 3.180307 3.307881 3.661401 3.531619 3.939254 1.529210 2.082431 3.931049 4.803582 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:-1.4126,-.2165,-.832;-.9064,.6821,-.8157;-2.1903,-.1655,-.1874;1.0937,-1.7428,-.0379;3.309,-1.4939,.6355;2.291,.6447,.5848;-3.4195,-.0447,.817;-4.2624,-.1002,.3468;-.1192,1.9743,-.8325;.639,1.8677,-.2035;-3.4301,-.7843,1.4398;-.6548,2.6972,-.4806;2.7091,-1.0266,.0384;3.1513,-1.0303,-.8214;.1656,-2.07,-.0545;.161,-2.8161,-.6683;1.9399,1.5167,.863;2.6678,2.1381,.7386;-.7763,-.9619,-.5269; 1.8834689 0.9720381 0.7358202 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= 2.96D-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 -459.322809128451 -459.334282794461 -0.011473666010 -459.334326682121 -0.000043887660 -459.334335376261 -0.000008694140 -459.334339930674 -0.000004554412 -459.334339966745 -0.000000036071 -459.334339986900 -0.000000020154 -459.334339986958 -0.000000000058 -459.334339986999 -0.000000000041 -459.334339987 9 4.576395144959e+02 -1.658815352753e+03 4.502468316171e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324314182 LenY= 11324163972 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. PT374S Wed Jul 19 00:06:16 2023 -19.17586 -19.15169 -19.15111 -19.14004 -19.13720 -19.12989 -1.08011 -1.04147 -1.03629 -1.02844 -1.02086 -1.01064 -0.57836 -0.57578 -0.55093 -0.54990 -0.54786 -0.54330 -0.53610 -0.44774 -0.43475 -0.42232 -0.40922 -0.39947 -0.38924 -0.35091 -0.34414 -0.34178 -0.33840 -0.33001 0.00321 0.02734 0.04390 0.06059 0.07522 0.09514 0.10733 0.11240 0.11559 0.12832 0.13244 0.14002 0.14779 0.15167 0.16494 0.17364 0.17933 0.18369 0.19417 0.19808 0.20645 0.21810 0.23198 0.23446 0.24160 0.25504 0.26183 0.26582 0.28196 0.29096 0.29968 0.30188 0.31488 0.33532 0.34859 0.38814 0.42387 0.46470 0.46760 0.47861 0.48317 0.48897 0.49234 0.49588 0.51664 0.53062 0.54268 0.54663 0.56729 0.57443 0.59337 0.62121 0.62625 0.63489 0.65259 0.67003 0.68032 0.69452 0.70030 0.71765 0.74758 0.76061 0.77242 0.78833 0.80337 0.81693 0.83034 0.83608 0.84419 0.84739 0.86319 0.86625 0.87276 0.89432 0.91662 0.93255 0.94163 0.94702 0.96330 0.98603 0.99371 1.00548 1.01243 1.01732 1.02738 1.03108 1.05060 1.05135 1.08586 1.09416 1.10877 1.11288 1.12114 1.12947 1.13421 1.15306 1.17355 1.18701 1.18780 1.19695 1.21596 1.22640 1.22994 1.25245 1.26017 1.29676 1.31298 1.32611 1.33108 1.34064 1.36141 1.41554 1.44990 1.45449 1.46794 1.47031 1.50848 1.51772 1.53135 1.54627 1.55554 1.56349 1.57166 1.57816 1.62401 1.64130 1.66926 1.68285 1.71584 1.72593 1.73930 1.78176 1.85782 1.92760 1.93646 1.95446 1.97009 2.16794 2.19539 2.22244 2.24125 2.28887 2.31465 2.65978 2.68367 2.69536 2.71149 2.73104 2.75393 2.76285 2.77721 2.80175 2.86112 2.87879 2.91887 2.93927 3.07549 3.08888 3.10653 3.12560 3.13908 3.15259 3.17526 3.20036 3.21458 3.22716 3.23628 3.27994 3.29310 3.30692 3.32401 3.32953 3.34703 3.36025 3.38083 3.41558 3.41714 3.42839 3.44720 3.47368 3.48409 3.48686 3.52085 3.54062 3.55602 3.58283 3.65458 3.69738 3.76359 3.81194 3.85258 3.92046 3.96524 3.98480 3.98636 3.99974 4.00398 4.01951 4.02541 4.03297 4.08418 4.15834 4.17886 4.20967 4.21651 4.22586 4.24770 4.26352 4.33759 4.37014 4.37284 4.42743 4.55172 4.55845 4.61524 4.62644 4.64194 4.67750 4.74804 4.75122 4.80607 4.83549 4.85884 4.89048 4.90925 5.03871 5.04732 5.07391 5.11134 5.11511 5.13274 5.13846 5.14474 5.17085 5.17795 5.19296 5.20914 5.21495 5.26200 5.26412 5.27276 5.29486 5.31220 5.36047 5.37587 5.40472 5.42010 5.43590 5.43857 5.44970 5.47447 5.48296 5.53857 5.54625 5.56625 5.57232 5.57874 5.57957 5.59447 5.61170 5.61409 5.64417 5.66437 5.70147 5.71653 5.72033 5.72261 5.76254 5.79771 5.85679 5.90541 5.91474 6.72785 6.76032 6.91232 6.93910 6.95965 6.97427 6.97737 6.98454 6.99257 7.00309 7.02600 7.05312 7.10705 14.37114 14.37584 14.37838 14.38136 14.38774 14.39454 14.40287 14.40327 14.40796 14.40989 14.41330 14.42125 14.42359 14.43673 14.44181 14.45080 14.47205 14.49039 14.64041 14.64513 14.65825 14.66391 14.67238 14.84540 14.87884 15.03528 15.04358 15.05128 15.05245 15.06337 49.93859 49.97323 49.97989 50.00881 50.02626 50.04291 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 -0.871851 0.633812 0.606039 0.518269 0.295221 0.493357 -0.627791 0.310338 -0.813565 0.524815 0.307802 0.301708 -0.594904 0.291263 -0.820581 0.308122 -0.800184 0.303531 0.634598 1.00000 1.1206 -3.4816 -0.6864 3.7214 15.0323 -20.3252 -41.1134 -1.9327 -4.7316 2.2356 30.5010 -4.8564 -25.6446 -1.9327 -4.7316 2.2356 -12.4348 -0.0728 2.8848 15.8736 -35.2786 10.8972 0.6366 -16.6385 -6.2044 11.2491 -233.8123 -348.4978 -153.8001 17.8615 -38.5456 -12.5568 42.9254 -26.4815 -2.4378 -156.9202 -167.0945 -112.9077 -33.3286 7.5388 -2.6817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 19-Jul-2023 0 Single Point basicity/ CONF46water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.33434 RMSD=5.689e-09 Dipole=0.3920541,-1.3243381,0.4858 Quadrupole=3.0040651,9.7305682,-12.7346333,12.6903397,12.1414739,4.6041524 PG=C01 [X(H13O6)] 0 0.5949253579 0.7605083351 1.2919209275 0 -0.2443966257 1.0933994139 0.7931580916 0 1.38129161 1.3412710372 1.0325904193 0 0.3195854249 -2.01534596 0.0834905093 0 -0.8790092673 -3.2796327214 -1.4617643529 0 -1.5234226421 -1.0105499736 -1.6816127804 0 2.5931864771 2.2885740417 0.6223850442 0 2.917581651 2.7906668126 1.3822224475 0 -1.5090311384 1.5308554351 0.0866764749 0 -1.6040747122 0.9705595542 -0.7250431444 0 3.3513690361 1.7686471234 0.3226885638 0 -1.4190777166 2.4395908998 -0.2285720755 0 -1.0797539259 -2.5549152786 -0.8541389347 0 -1.7920767597 -2.8851952134 -0.2899200341 0 1.0877842939 -1.6415295136 0.572194755 0 1.2184573036 -2.2176968792 1.3366087037 0 -1.6746829974 -0.1164913842 -2.0540711653 0 -2.5617198152 -0.1432100667 -2.4336614736 0 0.7882664461 -0.2067896623 1.008423024