Gaussian 16 GINC-CIBELES2-144 LAMSABHI Optimization basicity/ CONF213 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3105,-1.9473,-3.5904;-3.1917,-2.0255,-3.9702;-2.0974,-2.8408,-3.3009;.9786,.7956,-.4822;3.5163,-1.7901,1.5065;-3.4512,-.5441,-1.0657;2.0733,.4762,3.3732;1.7275,-.2138,3.9481;.5977,1.7457,-.2694;.3381,1.7232,.7287;2.5479,-.0055,2.6678;-.2693,1.8596,-.8142;3.3381,-.8675,1.2928;4.1989,-.4916,1.0774;1.4265,-.5817,-.6846;.6599,-1.0707,-.2982;-2.5248,-.5235,-1.3287;-2.4727,-1.0415,-2.1689;-.0344,1.5711,2.1734;.7468,1.1818,2.6464;-.1725,2.4386,2.5691;-.78,-1.6511,.4701;-.8111,-1.0678,1.2357;-1.4564,-1.2863,-.1382;-1.5519,1.9692,-1.5918;-1.3235,2.0861,-2.5206;-1.9582,1.071,-1.5362;2.1548,-.7151,-.0435; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228900/Gau-19615.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228900/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF213 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 -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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 16 17 17 17 19 19 22 22 25 25 2 3 18 9 15 13 17 8 11 20 10 12 19 13 25 14 28 16 28 22 18 24 27 20 21 23 24 26 27 0.9628 0.9631 1.6934 1.0455 1.4624 0.9637 0.9631 0.9624 0.9772 1.669 1.0315 1.0302 1.4998 1.805 1.5039 0.9638 1.7915 0.9881 0.9794 1.7322 0.9884 1.7722 1.7049 0.9928 0.9634 0.963 0.9801 0.9636 0.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 8 8 11 4 4 10 5 5 5 11 11 14 4 4 16 6 6 6 18 18 24 10 10 20 16 16 23 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 18 18 11 20 20 10 12 12 11 14 28 14 28 28 16 28 28 18 24 27 24 27 27 20 21 21 23 24 24 26 27 27 104.2291 106.6697 105.3699 104.6167 106.1168 106.2592 105.592 107.4266 107.5979 111.6769 104.9411 111.6546 112.0239 103.7943 112.9577 100.0404 105.3952 104.6834 105.7584 112.7803 111.8956 108.2759 111.6647 106.4991 107.6569 109.8712 105.6819 100.1633 99.9991 104.2288 107.7645 104.8094 105.1902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 7 9 15 1 7 17 17 13 9 9 7 9 15 1 7 17 17 13 4 10 11 12 16 18 20 24 27 28 4 10 11 12 16 18 20 24 27 28 15 19 13 25 22 17 19 22 25 15 15 19 13 25 22 17 19 22 25 15 1 5 4 22 1 5 4 4 4 10 1 5 4 22 1 5 4 4 4 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.0757 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 176.5759 176.4079 177.6467 181.9736 177.3904 177.2617 173.6701 174.1848 173.3212 185.6727 183.0351 180.8233 179.9402 190.4689 179.8138 178.7917 182.1839 181.796 183.9713 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 2 3 3 3 8 8 8 20 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 11 11 14 14 4 4 28 28 6 6 18 18 27 27 6 6 18 18 24 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 6 24 27 6 24 27 5 14 28 5 14 28 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 4 16 23 24 23 24 16 23 16 23 16 23 12 26 12 26 12 26 18.3984 139.5512 -104.4283 -92.1623 28.9906 145.0111 -16.9935 -135.286 103.0182 -128.3448 113.3628 -8.333 -135.6585 106.8193 -25.083 -142.6052 50.4003 -57.273 -62.8543 -170.5276 49.0156 164.178 162.4562 -82.3814 -73.3586 38.0713 174.0743 -74.4958 159.8059 56.6654 40.4669 -62.6736 -80.2449 176.6145 -45.1401 60.5212 61.9848 167.6461 -169.1683 -67.0855 73.0474 175.1302 -45.9933 56.0895 131.8953 -115.5019 -108.2065 4.3963 8.9307 121.5335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 586.4298898014 28 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= 312 RedAO= T EigKep= 1.58D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 41 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00105 0.00144 0.00246 0.00323 0.00397 0.00494 0.00565 0.00743 0.00926 0.01025 0.01125 0.01236 0.01309 0.01392 0.01467 0.01627 0.01867 0.02048 0.02157 0.02699 0.02766 0.03055 0.03374 0.03501 0.03908 0.04256 0.04442 0.04586 0.04760 0.05177 0.05473 0.05617 0.05892 0.06142 0.06385 0.06709 0.06809 0.07136 0.07236 0.07481 0.07729 0.08048 0.08216 0.08404 0.08568 0.08822 0.09181 0.09475 0.10060 0.10291 0.10414 0.10859 0.11350 0.12528 0.13047 0.15053 0.15943 0.22783 0.36889 0.40338 0.40880 0.45470 0.48185 0.48422 0.49771 0.50367 0.50885 0.51165 0.53504 0.54677 0.54695 0.54755 0.54796 0.54823 0.54853 0.54978 0.55239 -3.21601056e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.82573 1.82595 3.31210 1.95401 2.87755 1.82706 1.82456 1.82429 1.85277 3.23444 1.91928 1.94366 2.99197 3.43457 2.88359 1.82697 3.41746 1.86245 1.85373 3.42041 1.86322 3.44156 3.27250 1.87369 1.82436 1.84126 1.85129 1.82542 1.86774 1.82788 1.94455 1.92415 1.83667 1.92900 1.87497 1.80862 1.87900 1.87058 1.96623 1.83528 1.98311 1.97189 1.73945 1.97306 1.67825 1.85652 1.83721 1.85251 2.04066 2.02432 1.89590 1.91289 1.73325 1.89355 2.03085 1.86685 1.66725 1.74465 1.83194 1.94598 1.83781 1.84646 3.13680 2.99547 3.05692 3.08696 3.18068 3.05207 3.02600 3.04448 3.02179 3.03289 3.33558 3.28068 3.12133 3.10971 3.42770 3.08357 3.10668 3.19961 3.19570 3.15874 0.43888 2.66603 -1.77576 -1.60441 0.62274 2.46414 -0.17881 -2.27435 1.92575 -2.23184 1.95581 -0.12727 -2.64420 1.42808 -0.66461 -2.87552 0.73258 -1.12854 -1.20504 -3.06617 1.03948 -3.10218 2.97918 -1.16248 -1.30033 0.69469 3.06360 -1.22456 2.95450 1.21330 0.86864 -0.87256 -1.21083 -2.95203 -0.63252 1.20422 1.21361 3.05034 3.02515 -1.55873 0.92152 2.62083 -1.06042 0.63889 2.49871 -1.73736 -1.65327 0.39384 0.31409 2.36120 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00011 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 -0.00006 0.00001 0.00032 0.00004 -0.00003 -0.00000 -0.00007 0.00001 0.00000 -0.00014 0.00000 -0.00001 -0.00008 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00021 0.00005 -0.00000 -0.00000 -0.00020 -0.00006 0.00001 0.00001 0.00003 -0.00000 0.00015 0.00004 -0.00003 -0.00019 0.00002 0.00012 0.00000 0.00001 -0.00006 0.00007 -0.00005 -0.00021 0.00022 0.00004 0.00000 -0.00001 -0.00008 0.00005 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00012 0.00010 0.00002 -0.00001 0.00004 0.00010 -0.00018 -0.00007 -0.00006 0.00008 -0.00003 -0.00014 -0.00000 -0.00011 -0.00008 -0.00001 0.00002 0.00003 -0.00002 0.00037 0.00030 0.00045 0.00019 0.00012 0.00027 -0.00017 -0.00017 0.00004 -0.00012 -0.00013 0.00009 -0.00015 -0.00018 -0.00025 -0.00029 -0.00004 -0.00005 -0.00001 -0.00003 0.00006 0.00007 0.00003 0.00005 0.00009 0.00010 0.00014 0.00015 0.00016 0.00011 0.00007 0.00003 0.00013 0.00008 -0.00006 -0.00007 0.00009 0.00008 -0.00009 -0.00020 -0.00005 -0.00016 0.00013 0.00002 0.00006 0.00006 -0.00003 -0.00003 -0.00005 -0.00006 -0.00000 0.00000 -0.00003 -0.00000 0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00013 0.00006 -0.00000 0.00000 0.00010 0.00002 -0.00001 -0.00018 0.00000 -0.00009 -0.00009 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00018 -0.00003 -0.00001 -0.00000 0.00005 -0.00000 0.00010 -0.00002 -0.00002 -0.00011 -0.00004 0.00013 -0.00001 0.00001 -0.00013 -0.00003 0.00005 -0.00001 0.00011 0.00001 -0.00004 -0.00000 -0.00002 0.00012 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00033 0.00005 -0.00007 -0.00014 -0.00009 -0.00014 -0.00009 -0.00020 -0.00002 0.00002 0.00011 -0.00009 -0.00002 0.00002 0.00001 -0.00009 -0.00005 -0.00003 -0.00003 -0.00016 -0.00005 -0.00003 -0.00016 -0.00005 -0.00005 -0.00001 0.00009 0.00001 0.00005 0.00014 0.00000 0.00005 -0.00008 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00015 0.00013 0.00012 0.00010 0.00001 0.00001 0.00004 0.00004 -0.00009 -0.00005 -0.00017 -0.00013 -0.00006 -0.00002 0.00002 0.00004 0.00015 0.00017 0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00004 -0.00007 -0.00015 -0.00007 -0.00015 0.00002 -0.00005 -0.00000 0.00000 -0.00014 -0.00000 0.00006 -0.00000 -0.00000 -0.00000 -0.00001 -0.00012 -0.00007 0.00002 0.00044 0.00011 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00032 0.00001 -0.00010 -0.00017 0.00002 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00026 0.00001 0.00002 0.00001 -0.00038 -0.00009 -0.00000 0.00001 0.00008 -0.00000 0.00025 0.00002 -0.00005 -0.00031 -0.00002 0.00024 -0.00000 0.00002 -0.00019 0.00004 0.00000 -0.00022 0.00033 0.00005 -0.00004 -0.00001 -0.00010 0.00017 0.00001 -0.00002 -0.00005 0.00002 0.00000 -0.00013 0.00043 0.00007 -0.00008 -0.00009 0.00001 -0.00032 -0.00016 -0.00025 0.00006 -0.00001 -0.00003 -0.00010 -0.00013 -0.00006 -0.00001 -0.00007 -0.00002 -0.00004 0.00034 0.00014 0.00040 0.00016 -0.00004 0.00022 -0.00022 -0.00018 0.00013 -0.00011 -0.00008 0.00023 -0.00015 -0.00013 -0.00032 -0.00031 -0.00007 -0.00008 -0.00002 -0.00004 0.00020 0.00020 0.00015 0.00015 0.00010 0.00011 0.00018 0.00019 0.00006 0.00006 -0.00010 -0.00010 0.00007 0.00007 -0.00004 -0.00003 0.00024 0.00025 -0.00006 -0.00019 -0.00004 -0.00016 0.00010 -0.00002 -0.00001 -0.00009 -0.00010 -0.00018 -0.00003 -0.00011 1.82573 1.82595 3.31197 1.95400 2.87761 1.82706 1.82456 1.82429 1.85277 3.23433 1.91921 1.94368 2.99241 3.43468 2.88356 1.82697 3.41749 1.86247 1.85373 3.42009 1.86323 3.44147 3.27233 1.87371 1.82436 1.84128 1.85130 1.82542 1.86775 1.82787 1.94481 1.92416 1.83669 1.92901 1.87459 1.80853 1.87899 1.87058 1.96632 1.83528 1.98337 1.97192 1.73939 1.97276 1.67824 1.85676 1.83721 1.85253 2.04047 2.02436 1.89590 1.91268 1.73358 1.89360 2.03082 1.86684 1.66715 1.74481 1.83195 1.94596 1.83776 1.84648 3.13681 2.99534 3.05734 3.08703 3.18060 3.05197 3.02601 3.04416 3.02163 3.03264 3.33564 3.28067 3.12130 3.10961 3.42757 3.08351 3.10667 3.19954 3.19568 3.15870 0.43922 2.66616 -1.77536 -1.60425 0.62269 2.46435 -0.17903 -2.27453 1.92588 -2.23195 1.95573 -0.12704 -2.64434 1.42795 -0.66493 -2.87583 0.73252 -1.12863 -1.20506 -3.06621 1.03969 -3.10198 2.97933 -1.16233 -1.30024 0.69479 3.06378 -1.22437 2.95457 1.21336 0.86854 -0.87267 -1.21076 -2.95196 -0.63256 1.20419 1.21385 3.05059 3.02509 -1.55891 0.92148 2.62067 -1.06032 0.63887 2.49870 -1.73745 -1.65337 0.39366 0.31406 2.36109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000857 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.569421e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 16 17 17 17 19 19 22 22 25 25 2 3 18 9 15 13 17 8 11 20 10 12 19 13 25 14 28 16 28 22 18 24 27 20 21 23 24 26 27 0.9661 0.9662 1.7527 1.034 1.5227 0.9668 0.9655 0.9654 0.9804 1.7116 1.0156 1.0285 1.5833 1.8175 1.5259 0.9668 1.8084 0.9856 0.981 1.81 0.986 1.8212 1.7317 0.9915 0.9654 0.9744 0.9797 0.966 0.9884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 8 8 11 4 4 10 5 5 5 11 11 14 4 4 16 6 6 6 18 18 24 10 10 20 16 16 23 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 18 18 11 20 20 10 12 12 11 14 28 14 28 28 16 28 28 18 24 27 24 27 27 20 21 21 23 24 24 26 27 27 104.7296 111.4143 110.2459 105.2332 110.5236 107.4278 103.6265 107.6586 107.1761 112.6567 105.154 113.6241 112.9812 99.663 113.0482 96.1568 106.3708 105.2644 106.141 116.9214 115.9851 108.6269 109.6008 99.3077 108.4924 116.3594 106.9627 95.5264 99.9609 104.9625 111.4965 105.2986 105.7945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 7 9 15 1 7 17 17 13 9 9 7 9 15 1 7 17 17 4 10 11 12 16 18 20 24 27 28 4 10 11 12 16 18 20 24 27 15 19 13 25 22 17 19 22 25 15 15 19 13 25 22 17 19 22 25 1 5 4 22 1 5 4 4 4 10 1 5 4 22 1 5 4 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.7256 -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 = 0.0 171.6279 175.1484 176.8697 182.2396 174.8707 173.3772 174.4358 173.1359 173.772 191.1148 187.9693 178.839 178.1731 196.3929 176.6753 177.9994 183.3244 183.1001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 2 3 3 3 8 8 8 20 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 11 11 14 14 4 4 28 28 6 6 18 18 27 27 6 6 18 18 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 6 24 27 6 24 27 5 14 28 5 14 28 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 4 16 23 24 23 24 16 23 16 23 16 23 12 26 12 26 12 25.146 152.752 -101.7435 -91.9258 35.6802 141.1847 -10.2453 -130.3106 110.3375 -127.8751 112.0596 -7.2923 -151.5013 81.8229 -38.0794 -164.7553 41.974 -64.6608 -69.0436 -175.6784 59.5578 -177.7417 170.6943 -66.6052 -74.5037 39.8027 175.5313 -70.1623 169.2805 69.5171 49.7692 -49.9942 -69.3753 -169.1387 -36.2406 68.9966 69.5345 174.7717 173.3284 -89.3084 52.7991 150.1623 -60.7576 36.6056 143.1658 -99.5434 -94.7253 22.5655 17.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0235662106 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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3105,-1.9474,-3.5904;-3.1917,-2.0255,-3.9702;-2.0974,-2.8408,-3.3009;.9786,.7956,-.4822;3.5163,-1.7902,1.5065;-3.4512,-.5441,-1.0657;2.0733,.4762,3.3732;1.7275,-.2138,3.9481;.5977,1.7457,-.2694;.3381,1.7232,.7286;2.5479,-.0055,2.6678;-.2693,1.8596,-.8142;3.3381,-.8675,1.2928;4.1989,-.4916,1.0774;1.4265,-.5817,-.6847;.6599,-1.0707,-.2982;-2.5248,-.5235,-1.3287;-2.4727,-1.0415,-2.1689;-.0344,1.5711,2.1734;.7468,1.1818,2.6464;-.1725,2.4386,2.5691;-.78,-1.6511,.4701;-.8111,-1.0678,1.2357;-1.4564,-1.2863,-.1382;-1.5519,1.9692,-1.5918;-1.3235,2.0861,-2.5206;-1.9582,1.071,-1.5362;2.1548,-.7151,-.0435; 0.000000 0.962787 0.000000 0.963057 1.519953 0.000000 5.291752 6.125041 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3.87605 3.87922 3.88246 3.90566 3.90863 3.92010 3.92991 3.94381 3.94575 3.96464 4.95820 4.97643 4.98392 4.98778 5.00711 5.02530 5.03529 5.05715 5.16932 5.35614 5.37519 5.38432 5.39997 5.41609 5.43269 5.46306 5.47177 5.59513 5.60134 5.65573 5.66343 5.66773 5.68121 5.68766 5.71531 5.79136 5.79954 49.85438 49.86133 49.87231 49.88812 49.90197 49.91755 49.93373 49.93836 49.96984 1-A. -1.2446 -2.8090 2.3588 3.8734 10.8043 -42.1756 -51.5496 -9.1238 -9.7341 2.0068 38.4446 -14.5353 -23.9093 -9.1238 -9.7341 2.0068 -167.1352 -33.9888 2.1361 41.5085 -99.0069 44.5528 11.1328 8.5561 0.1637 30.4346 -1205.6967 -618.4083 -376.7723 -24.9716 -254.4091 22.4417 36.9140 4.0442 13.8198 -236.4391 -310.4714 -194.1458 -12.8744 -40.7625 -80.1333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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4.025726 3.311706 7.348913 0.000000 8.509394 9.424622 8.370328 4.737947 3.491728 7.603733 0.965373 0.000000 5.434653 6.246236 5.831121 1.034016 5.019924 4.832033 4.156165 4.933733 0.000000 5.886214 6.705299 6.208010 1.611070 4.927380 4.829556 3.465590 4.190620 1.015640 0.000000 7.746829 8.695319 7.649351 3.648737 2.364714 7.305301 0.980444 1.546155 3.992587 3.501402 0.000000 4.893877 5.616755 5.422962 1.665028 5.872843 4.111926 5.041072 5.755486 1.028541 1.645113 4.923729 0.000000 7.120747 8.086377 6.946460 3.459488 0.966839 7.456097 2.795540 3.224910 4.160092 4.090189 1.817497 5.063513 0.000000 7.653583 8.611018 7.532242 3.792123 1.535634 8.132089 3.294182 3.836407 4.421985 4.478329 2.368557 5.366772 0.966792 0.000000 4.455068 5.411877 4.458222 1.522734 3.315904 4.991068 4.150775 4.670744 2.547366 2.871549 3.520911 3.024582 2.785560 3.292097 0.000000 4.201882 5.152767 4.138426 1.900518 3.590079 4.343813 4.037343 4.412418 2.769431 2.822372 3.546428 3.108821 3.169162 3.869186 0.985566 0.000000 2.735083 3.241748 3.201407 3.888996 7.060884 0.965516 6.700350 7.020486 4.024202 4.118886 6.574151 3.350965 6.605750 7.247025 4.063946 3.480947 0.000000 1.752690 2.289507 2.275445 4.140511 7.113878 1.560023 7.197844 7.520581 4.448816 4.701027 6.948757 3.806995 6.726965 7.340873 4.062312 3.576583 0.985976 0.000000 6.645132 7.460152 6.827538 2.897187 4.968432 5.105717 2.698583 3.182558 2.586376 1.583281 3.099147 3.066275 4.270068 4.843738 3.667715 3.280371 4.574425 5.292137 0.000000 7.187170 8.053137 7.275212 3.160767 4.293060 5.916596 1.711594 2.240555 3.032901 2.117953 2.212698 3.731790 3.625425 4.196604 3.700490 3.401809 5.335018 5.968932 0.991515 0.000000 7.338035 8.100496 7.575606 3.701142 5.820786 5.463478 3.177367 3.599905 3.188978 2.190004 3.773562 3.543015 5.115464 5.636183 4.604572 4.217698 5.058056 5.869968 0.965411 1.572786 0.000000 4.390917 5.214712 4.319109 3.054407 4.778576 3.374421 4.287873 4.419696 3.483485 3.113276 4.163754 3.550647 4.443660 5.273171 2.769454 1.810003 2.796833 3.231013 2.880369 3.255034 3.631059 0.000000 5.118175 5.933334 5.160204 2.823071 4.789545 3.742127 3.655252 3.862183 3.019577 2.418583 3.701467 3.190099 4.320706 5.105275 2.949468 2.136622 3.196138 3.810283 1.928411 2.395905 2.657813 0.974353 0.000000 3.690274 4.449277 3.763112 3.154949 5.565660 2.416872 5.104242 5.314424 3.480415 3.267668 4.988937 3.261775 5.176608 5.938858 3.063055 2.202109 1.821197 2.331521 3.312443 3.891792 3.962387 0.979663 1.549839 0.000000 4.403599 4.919743 5.120675 3.027882 7.205214 3.277826 6.396346 7.029348 2.553251 2.985862 6.331338 1.525928 6.459554 6.812293 4.108359 4.029091 2.714721 3.195544 4.107244 4.936505 4.413563 4.077247 3.883375 3.438403 0.000000 4.272706 4.701721 5.083748 3.431985 7.616484 3.730533 7.104524 7.778515 3.060538 3.701739 6.950530 2.083708 6.875473 7.143881 4.427044 4.498036 3.162596 3.391164 4.967308 5.739072 5.312441 4.787014 4.698628 4.115302 0.965972 0.000000 3.642291 4.157201 4.325916 3.175648 7.109218 2.322986 6.457830 6.985219 2.955947 3.259875 6.368413 2.025139 6.458103 6.924916 3.947493 3.682162 1.731733 2.261995 4.155490 4.993872 4.540060 3.491515 3.481962 2.708476 0.988367 1.558751 0.000000 5.362748 6.325889 5.276107 2.030520 2.367824 5.846796 3.539479 4.050785 2.972540 3.139869 2.770770 3.675157 1.808442 2.360965 0.980954 1.562906 4.947756 4.990858 3.723097 3.492034 4.670216 3.216176 3.278405 3.733525 4.919742 5.277194 4.826924 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9868,-1.8523,.042;-4.9508,-1.8518,.1068;-3.7038,-2.5931,.594;.3413,.0414,-1.2809;3.3365,-2.7646,-.1903;-3.4217,.9111,1.5477;3.8543,.3959,.6528;4.1446,.1574,1.5421;.3457,1.0571,-1.4746;.832,1.4511,-.6747;3.6307,-.4541,.2183;-.6275,1.3872,-1.4312;3.0985,-1.9537,-.6599;3.5001,-2.0412,-1.535;.3733,-1.3828,-.7429;.1531,-1.1487,.1888;-2.8405,.4731,.9131;-3.3044,-.3535,.6418;1.5383,1.78,.7036;2.4217,1.33,.7196;1.6942,2.7136,.8933;-.2541,-.242,1.7015;.3009,.5327,1.4988;-1.1682,.0394,1.4894;-2.0614,1.8839,-1.2715;-2.6111,1.6262,-2.0228;-2.4223,1.393,-.4932;1.3168,-1.6507,-.7258; 1.0143411 0.4208656 0.3739563 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.62D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -4.89676301e-01 -1.10513162e+00 9.28012034e-01 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001832197 0.001929092 -0.000424007 -0.003357230 0.000163838 -0.002332335 0.001665956 -0.003542776 0.000762289 -0.001218008 0.002315373 0.000137965 0.000318257 -0.003368956 0.000883104 -0.002548816 -0.000112501 0.000971132 0.000173098 0.002156653 0.000747147 -0.000869563 -0.002162558 0.002869018 0.000241365 0.000319515 0.000181418 0.000434216 0.000167800 -0.002757238 0.001939571 -0.001444822 -0.002646627 0.002410625 -0.000167864 0.001421046 -0.001952003 0.001509624 -0.000057015 0.002710474 0.001756107 -0.000789492 0.000940858 -0.001629994 -0.001884900 -0.000404162 -0.000436151 -0.000099643 0.001015014 0.000618590 0.001179154 0.000143015 -0.000073101 -0.000341806 -0.001651702 -0.000708851 0.000780370 0.000253845 -0.000335964 0.000346264 -0.000820792 0.002303072 0.001200132 0.001253496 -0.002447984 0.000031933 0.000133658 0.001532716 0.003280446 -0.002157158 0.001013460 -0.002188926 -0.001288657 0.001895349 0.000292004 0.000210094 0.001229171 -0.002760172 -0.000978238 -0.001983515 0.000103555 0.001570589 -0.000495323 0.001095183 0.003542776 0.001572361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.764364650282 -688.764365425343 -0.000000775061 -688.764365427714 -0.000000002371 -688.764365433440 -0.000000005726 -688.764365433811 -0.000000000371 -688.764365433798 0.000000000013 -688.764365434 6 6.863438233723e+02 -2.799073606406e+03 8.320234011762e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT17788.700S Tue Aug 1 12:31:53 2023 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.642398 0.328428 0.327056 0.483399 0.325469 0.333377 -0.730015 0.318947 -0.708860 0.493127 0.426127 0.529315 -0.633369 0.326796 -0.788329 0.395061 -0.782827 0.469887 -0.774263 0.462722 0.346150 -0.651156 0.293465 0.393386 -0.752918 0.329258 0.456011 0.426154 1.00000 -19.17512 -19.14992 -19.14208 -19.13888 -19.13772 -19.13525 -19.13039 -19.12758 -19.11750 -1.08084 -1.03930 -1.03474 -1.02914 -1.02617 -1.01950 -1.01243 -1.01182 -0.99955 -0.57631 -0.56590 -0.55010 -0.54815 -0.54644 -0.54444 -0.54206 -0.53896 -0.53566 -0.52781 -0.45036 -0.43793 -0.43621 -0.41690 -0.40884 -0.40289 -0.40124 -0.38941 -0.37934 -0.34439 -0.34323 -0.33787 -0.33667 -0.33421 -0.33159 -0.32909 -0.31856 0.00083 0.01839 0.03954 0.05130 0.06606 0.06815 0.07930 0.09235 0.10727 0.11242 0.11438 0.12027 0.12688 0.12962 0.13724 0.14081 0.14934 0.15798 0.16339 0.16666 0.17016 0.17918 0.18375 0.18963 0.19874 0.20545 0.20762 0.21499 0.21721 0.22279 0.22860 0.23188 0.24277 0.24763 0.25229 0.26407 0.27050 0.27251 0.27780 0.27974 0.28548 0.29149 0.30019 0.30353 0.30676 0.31663 0.34513 0.34828 0.35985 0.36480 0.41815 0.44389 0.45023 0.45562 0.48398 0.49521 0.49593 0.50200 0.51153 0.51952 0.52376 0.52723 0.55746 0.56414 0.57064 0.58661 0.60003 0.60237 0.62092 0.63212 0.65200 0.65673 0.67205 0.68080 0.91411 0.92266 0.93633 0.94113 0.94642 0.96344 0.97272 0.97989 0.99143 0.99836 1.00681 1.01878 1.02749 1.03267 1.04478 1.04753 1.05732 1.06608 1.07973 1.08603 1.09048 1.09477 1.10646 1.11431 1.12065 1.12724 1.15460 1.19109 1.20182 1.22822 1.23612 1.25555 1.26400 1.27087 1.27790 1.28116 1.29894 1.30852 1.32890 1.33434 1.34680 1.35338 1.37270 1.39178 1.39829 1.40883 1.41577 1.43314 1.46970 1.48823 1.52276 1.53992 1.54476 1.55678 1.56005 1.59012 1.59417 1.60913 1.61273 1.61874 1.64019 1.64183 1.65580 1.67199 1.68483 1.72297 1.74892 1.75190 1.79442 1.79936 1.81850 1.84541 1.90356 1.96910 1.96978 2.01016 2.02023 2.03608 2.04325 2.08967 2.09518 2.15046 2.22881 2.24077 2.24798 2.25530 2.26977 2.28716 2.33622 2.36430 2.38148 2.38629 2.46874 2.54467 2.55332 2.56439 2.56594 2.57523 2.59380 2.61006 2.63192 2.69454 2.69828 2.71772 2.72783 2.74450 2.76833 2.77858 2.79259 2.85052 2.88215 2.91600 3.08383 3.08737 3.09441 3.09641 3.09749 3.10322 3.10716 3.11640 3.13290 3.13464 3.14761 3.15453 3.16102 3.16691 3.19511 3.20270 3.26251 3.28514 3.28941 3.30129 3.30565 3.31260 3.31715 3.32116 3.33844 3.34980 3.47658 3.66958 3.67354 3.67611 3.68597 3.70582 3.71706 3.73872 3.75288 3.86168 3.87637 3.88134 3.89098 3.90162 3.90712 3.92472 3.93369 3.94521 3.95727 4.95978 4.96784 4.98524 5.00480 5.01473 5.02836 5.04117 5.05877 5.15056 5.35047 5.37097 5.38497 5.40695 5.41471 5.41851 5.45218 5.50247 5.59260 5.59748 5.64556 5.65310 5.66300 5.66596 5.68899 5.71538 5.73265 5.75107 49.84556 49.85333 49.87108 49.88740 49.89781 49.90948 49.92454 49.92915 49.97200 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.649133 0.332763 0.326622 0.462035 0.331080 0.338801 -0.731618 0.321019 -0.641577 0.467929 0.421496 0.529603 -0.643875 0.326690 -0.750573 0.355112 -0.759432 0.439270 -0.781350 0.455804 0.359293 -0.710713 0.353978 0.388011 -0.752650 0.336065 0.445889 0.429461 1.00000 -4.49778453e-01 -9.98912967e-01 3.73660129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1432 -2.5390 0.9497 2.9420 12.2688 -36.8258 -53.5692 -7.0756 -4.7107 2.8405 38.3109 -10.7837 -27.5271 -7.0756 -4.7107 2.8405 -131.0224 -37.5911 -17.4577 30.8428 -113.3369 41.4189 4.1675 6.6082 19.4503 32.7681 -1070.0197 -565.8553 -431.5767 -22.9849 -94.4961 28.9474 24.9517 21.6273 18.4152 -183.3209 -264.9203 -178.8296 5.9587 -61.2067 -54.8285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7643654 3.298E-9 5.753E-6 12.8946526,-13.7169738,0.8223213,-2.8304928,21.8027373,5.5394066 C01 [X(H19O9)] -0.0704364 -1.0824396 -0.4038725 -0.000004968 0.000001120 0.000000918 0.000004344 -0.000010605 0.000002069 0.000002002 -0.000006906 0.000005101 -0.000005082 -0.000005461 -0.000000381 0.000007849 0.000006915 0.000001153 0.000001573 -0.000006209 0.000011445 0.000010896 0.000000918 0.000005631 0.000000915 0.000008684 0.000000930 0.000000288 0.000010969 0.000002647 0.000000022 0.000001319 -0.000009364 -0.000008963 0.000012547 -0.000007532 -0.000009158 -0.000004136 -0.000005774 0.000004373 -0.000002997 0.000005572 0.000000741 0.000008336 -0.000006342 0.000013293 0.000003015 0.000000025 -0.000004125 0.000005057 0.000007824 0.000010803 -0.000001608 -0.000006683 0.000002014 -0.000006039 0.000003321 -0.000001317 -0.000005760 -0.000000204 -0.000000407 0.000002623 -0.000001118 -0.000002412 0.000002744 -0.000000482 0.000007877 0.000004122 -0.000002893 0.000003006 0.000000821 0.000000500 -0.000013861 -0.000006266 0.000003542 -0.000006086 -0.000002741 -0.000001085 -0.000002427 -0.000003830 -0.000001596 -0.000006184 -0.000007407 0.000000901 -0.000005004 0.000000775 -0.000008123 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9535,-1.9946,-3.3968;-2.661,-2.1309,-4.0404;-1.7299,-2.8818,-3.086;.9426,.7571,-.549;3.6869,-1.8574,1.3661;-3.6482,-.4507,-1.1681;2.1495,.3721,3.2722;1.9632,-.2789,3.9602;.5949,1.7089,-.3431;.3093,1.6539,.63;2.6202,-.1235,2.5692;-.2559,1.8578,-.9014;3.4169,-.9519,1.1613;4.2243,-.5074,.8694;1.308,-.7182,-.6434;.5292,-1.0524,-.1404;-2.6918,-.4097,-1.2935;-2.49,-.9999,-2.0572;-.1165,1.2537,2.1015;.6929,.9633,2.5951;-.5354,1.9449,2.6294;-1.0078,-1.1613,.8093;-.8582,-.3474,1.3236;-1.6531,-.908,.117;-1.5677,2.0339,-1.6608;-1.4148,2.1694,-2.6049;-2.0314,1.1643,-1.5854;2.0763,-.8513,-.0483; Gaussian 16 GINC-CIBELES2-144 LAMSABHI Optimization basicity/ CONF213 water EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9535,-1.9946,-3.3968;-2.661,-2.1309,-4.0404;-1.7299,-2.8818,-3.086;.9426,.7571,-.549;3.6869,-1.8574,1.3661;-3.6482,-.4506,-1.1681;2.1495,.3721,3.2722;1.9632,-.2789,3.9602;.5949,1.7089,-.3431;.3093,1.6539,.63;2.6202,-.1235,2.5692;-.2559,1.8578,-.9014;3.4169,-.9519,1.1613;4.2243,-.5074,.8694;1.308,-.7182,-.6434;.5292,-1.0524,-.1404;-2.6918,-.4097,-1.2935;-2.49,-.9999,-2.0572;-.1165,1.2537,2.1015;.6929,.9633,2.5951;-.5354,1.9449,2.6294;-1.0078,-1.1613,.8093;-.8582,-.3474,1.3236;-1.6531,-.908,.117;-1.5677,2.0339,-1.6608;-1.4148,2.1694,-2.6049;-2.0314,1.1643,-1.5854;2.0763,-.8513,-.0483; Optimization basicity/ CONF213 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 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF213/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 16 17 17 17 19 19 22 22 25 25 2 3 18 9 15 13 17 8 11 20 10 12 19 13 25 14 28 16 28 22 18 24 27 20 21 23 24 26 27 0.9661 0.9662 1.7527 1.034 1.5227 0.9668 0.9655 0.9654 0.9804 1.7116 1.0156 1.0285 1.5833 1.8175 1.5259 0.9668 1.8084 0.9856 0.981 1.81 0.986 1.8212 1.7317 0.9915 0.9654 0.9744 0.9797 0.966 0.9884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 8 8 11 4 4 10 5 5 5 11 11 14 4 4 16 6 6 6 18 18 24 10 10 20 16 16 23 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 18 18 11 20 20 10 12 12 11 14 28 14 28 28 16 28 28 18 24 27 24 27 27 20 21 21 23 24 24 26 27 27 104.7296 111.4143 110.2459 105.2332 110.5236 107.4278 103.6265 107.6586 107.1761 112.6567 105.154 113.6241 112.9812 99.663 113.0482 96.1568 106.3708 105.2644 106.141 116.9214 115.9851 108.6269 109.6008 99.3077 108.4924 116.3594 106.9627 95.5264 99.9609 104.9625 111.4965 105.2986 105.7945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 7 9 15 1 7 17 17 13 9 9 7 9 15 1 7 17 17 13 4 10 11 12 16 18 20 24 27 28 4 10 11 12 16 18 20 24 27 28 15 19 13 25 22 17 19 22 25 15 15 19 13 25 22 17 19 22 25 15 1 5 4 22 1 5 4 4 4 10 1 5 4 22 1 5 4 4 4 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.7256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6279 175.1484 176.8697 182.2396 174.8707 173.3772 174.4358 173.1359 173.772 191.1148 187.9693 178.839 178.1731 196.3929 176.6753 177.9994 183.3244 183.1001 180.9823 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 2 3 3 3 8 8 8 20 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 11 11 14 14 4 4 28 28 6 6 18 18 27 27 6 6 18 18 24 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 6 24 27 6 24 27 5 14 28 5 14 28 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 4 16 4 16 4 16 23 24 23 24 16 23 16 23 16 23 12 26 12 26 12 26 25.146 152.752 -101.7435 -91.9258 35.6802 141.1847 -10.2453 -130.3106 110.3375 -127.8751 112.0596 -7.2923 -151.5013 81.8229 -38.0794 -164.7553 41.974 -64.6608 -69.0436 -175.6784 59.5578 -177.7417 170.6943 -66.6052 -74.5037 39.8027 175.5313 -70.1623 169.2805 69.5171 49.7692 -49.9942 -69.3753 -169.1387 -36.2406 68.9966 69.5345 174.7717 173.3284 -89.3084 52.7991 150.1623 -60.7576 36.6056 143.1658 -99.5434 -94.7253 22.5655 17.9962 135.287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00036 0.00077 0.00132 0.00169 0.00214 0.00244 0.00263 0.00288 0.00322 0.00395 0.00417 0.00438 0.00477 0.00583 0.00632 0.00685 0.00752 0.00782 0.00876 0.00945 0.01033 0.01059 0.01151 0.01241 0.01254 0.01330 0.01369 0.01454 0.01508 0.01547 0.01623 0.01694 0.01719 0.01812 0.01839 0.01857 0.02017 0.02055 0.02129 0.02192 0.02411 0.02563 0.02948 0.03084 0.03326 0.03756 0.04463 0.04774 0.05181 0.05641 0.05860 0.06524 0.06587 0.06824 0.07015 0.07796 0.08864 0.19745 0.30873 0.33976 0.36725 0.42692 0.43190 0.45086 0.45596 0.46262 0.46552 0.46735 0.47532 0.52081 0.52309 0.52349 0.52470 0.52579 0.52604 0.52645 0.52661 Angle between quadratic step and forces= 56.45 degrees. 1 2 0.00053660 0.00000023 0.00000017 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.82573 1.82595 3.31210 1.95401 2.87755 1.82706 1.82456 1.82429 1.85277 3.23444 1.91928 1.94366 2.99197 3.43457 2.88359 1.82697 3.41746 1.86245 1.85373 3.42041 1.86322 3.44156 3.27250 1.87369 1.82436 1.84126 1.85129 1.82542 1.86774 1.82788 1.94455 1.92415 1.83667 1.92900 1.87497 1.80862 1.87900 1.87058 1.96623 1.83528 1.98311 1.97189 1.73945 1.97306 1.67825 1.85652 1.83721 1.85251 2.04066 2.02432 1.89590 1.91289 1.73325 1.89355 2.03085 1.86685 1.66725 1.74465 1.83194 1.94598 1.83781 1.84646 3.13680 2.99547 3.05692 3.08696 3.18068 3.05207 3.02600 3.04448 3.02179 3.03289 3.33558 3.28068 3.12133 3.10971 3.42770 3.08357 3.10668 3.19961 3.19570 3.15874 0.43888 2.66603 -1.77576 -1.60441 0.62274 2.46414 -0.17881 -2.27435 1.92575 -2.23184 1.95581 -0.12727 -2.64420 1.42808 -0.66461 -2.87552 0.73258 -1.12854 -1.20504 -3.06617 1.03948 -3.10218 2.97918 -1.16248 -1.30033 0.69469 3.06360 -1.22456 2.95450 1.21330 0.86864 -0.87256 -1.21083 -2.95203 -0.63252 1.20422 1.21361 3.05034 3.02515 -1.55873 0.92152 2.62083 -1.06042 0.63889 2.49871 -1.73736 -1.65327 0.39384 0.31409 2.36120 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00013 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00024 -0.00009 0.00008 0.00052 0.00021 -0.00023 0.00000 0.00041 0.00005 -0.00003 -0.00052 0.00000 -0.00035 -0.00038 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00003 -0.00001 0.00085 -0.00014 0.00003 0.00002 -0.00033 -0.00008 0.00003 0.00002 0.00006 -0.00001 0.00089 0.00016 -0.00031 -0.00078 -0.00012 0.00038 -0.00000 0.00005 -0.00113 0.00011 0.00045 0.00011 0.00050 -0.00005 0.00006 -0.00002 -0.00010 0.00028 0.00005 -0.00013 -0.00011 0.00003 -0.00007 -0.00026 0.00058 0.00017 -0.00014 -0.00018 -0.00012 -0.00053 -0.00020 -0.00014 -0.00001 0.00009 -0.00009 -0.00006 -0.00026 -0.00016 0.00009 -0.00001 0.00001 -0.00013 0.00046 -0.00055 0.00018 -0.00002 -0.00102 -0.00030 -0.00012 -0.00010 0.00084 -0.00010 -0.00009 0.00085 -0.00083 -0.00083 -0.00094 -0.00094 -0.00001 -0.00001 0.00000 0.00000 0.00036 0.00037 0.00032 0.00033 0.00016 0.00009 0.00018 0.00012 -0.00023 -0.00018 -0.00049 -0.00045 -0.00016 -0.00011 -0.00009 -0.00002 0.00033 0.00040 0.00033 0.00021 0.00056 0.00044 0.00017 0.00005 -0.00105 -0.00129 -0.00075 -0.00100 -0.00003 -0.00027 -0.00001 0.00001 -0.00013 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00024 -0.00009 0.00008 0.00052 0.00021 -0.00023 0.00000 0.00041 0.00005 -0.00003 -0.00052 0.00000 -0.00035 -0.00038 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00003 -0.00001 0.00085 -0.00014 0.00003 0.00002 -0.00033 -0.00008 0.00003 0.00002 0.00006 -0.00001 0.00089 0.00015 -0.00031 -0.00078 -0.00012 0.00038 -0.00000 0.00005 -0.00113 0.00011 0.00045 0.00011 0.00050 -0.00005 0.00006 -0.00002 -0.00010 0.00028 0.00005 -0.00013 -0.00011 0.00003 -0.00007 -0.00026 0.00058 0.00017 -0.00014 -0.00018 -0.00012 -0.00053 -0.00020 -0.00014 -0.00001 0.00009 -0.00009 -0.00006 -0.00026 -0.00016 0.00009 -0.00001 0.00001 -0.00013 0.00046 -0.00055 0.00018 -0.00002 -0.00102 -0.00030 -0.00012 -0.00010 0.00084 -0.00010 -0.00009 0.00085 -0.00083 -0.00083 -0.00094 -0.00094 -0.00001 -0.00001 0.00000 0.00000 0.00036 0.00037 0.00032 0.00033 0.00016 0.00009 0.00018 0.00012 -0.00023 -0.00018 -0.00049 -0.00045 -0.00016 -0.00011 -0.00009 -0.00002 0.00033 0.00040 0.00033 0.00021 0.00056 0.00044 0.00017 0.00005 -0.00105 -0.00129 -0.00075 -0.00100 -0.00003 -0.00027 1.82572 1.82595 3.31197 1.95404 2.87753 1.82706 1.82456 1.82429 1.85276 3.23469 1.91919 1.94374 2.99248 3.43478 2.88336 1.82698 3.41787 1.86250 1.85370 3.41988 1.86323 3.44122 3.27212 1.87368 1.82437 1.84128 1.85132 1.82542 1.86777 1.82787 1.94540 1.92401 1.83670 1.92902 1.87464 1.80854 1.87903 1.87060 1.96629 1.83527 1.98401 1.97205 1.73914 1.97229 1.67813 1.85690 1.83721 1.85256 2.03954 2.02443 1.89634 1.91300 1.73374 1.89350 2.03091 1.86684 1.66715 1.74493 1.83199 1.94585 1.83770 1.84649 3.13673 2.99521 3.05749 3.08713 3.18054 3.05189 3.02588 3.04395 3.02159 3.03275 3.33557 3.28077 3.12124 3.10965 3.42744 3.08340 3.10677 3.19960 3.19571 3.15861 0.43934 2.66548 -1.77558 -1.60443 0.62172 2.46384 -0.17893 -2.27445 1.92659 -2.23195 1.95572 -0.12643 -2.64502 1.42725 -0.66555 -2.87646 0.73258 -1.12855 -1.20503 -3.06617 1.03984 -3.10181 2.97949 -1.16215 -1.30017 0.69478 3.06378 -1.22445 2.95428 1.21312 0.86815 -0.87301 -1.21098 -2.95214 -0.63261 1.20419 1.21394 3.05074 3.02548 -1.55851 0.92207 2.62126 -1.06025 0.63894 2.49767 -1.73865 -1.65402 0.39284 0.31406 2.36093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.002001 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.211194e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.9538205426 28 28 28 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) -0.0242511173 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966135 0.000000 0.966249 1.530283 0.000000 4.906013 5.789333 5.178733 0.000000 7.383616 8.342722 7.085998 4.246674 0.000000 3.197355 3.471053 3.642613 4.787219 7.886981 0.000000 8.179941 9.103878 8.127947 4.025726 3.311706 7.348913 0.000000 8.509394 9.424622 8.370328 4.737947 3.491728 7.603733 0.965373 0.000000 5.434653 6.246236 5.831121 1.034016 5.019924 4.832033 4.156165 4.933733 0.000000 5.886214 6.705299 6.208010 1.611070 4.927380 4.829556 3.465590 4.190620 1.015640 0.000000 7.746829 8.695319 7.649351 3.648737 2.364714 7.305301 0.980444 1.546155 3.992587 3.501402 0.000000 4.893877 5.616755 5.422962 1.665028 5.872843 4.111926 5.041072 5.755486 1.028541 1.645113 4.923729 0.000000 7.120747 8.086377 6.946460 3.459488 0.966839 7.456097 2.795540 3.224910 4.160092 4.090189 1.817497 5.063513 0.000000 7.653583 8.611018 7.532242 3.792123 1.535634 8.132089 3.294182 3.836407 4.421985 4.478329 2.368557 5.366772 0.966792 0.000000 4.455068 5.411877 4.458222 1.522734 3.315904 4.991068 4.150775 4.670744 2.547366 2.871549 3.520911 3.024582 2.785560 3.292097 0.000000 4.201882 5.152767 4.138426 1.900518 3.590079 4.343813 4.037343 4.412418 2.769431 2.822372 3.546428 3.108821 3.169162 3.869186 0.985566 0.000000 2.735083 3.241748 3.201407 3.888996 7.060884 0.965516 6.700350 7.020486 4.024202 4.118886 6.574151 3.350965 6.605750 7.247025 4.063946 3.480947 0.000000 1.752690 2.289507 2.275445 4.140511 7.113878 1.560023 7.197844 7.520581 4.448816 4.701027 6.948757 3.806995 6.726965 7.340873 4.062312 3.576583 0.985976 0.000000 6.645132 7.460152 6.827538 2.897187 4.968432 5.105717 2.698583 3.182558 2.586376 1.583281 3.099147 3.066275 4.270068 4.843738 3.667715 3.280371 4.574425 5.292137 0.000000 7.187170 8.053137 7.275212 3.160767 4.293060 5.916596 1.711594 2.240555 3.032901 2.117953 2.212698 3.731790 3.625425 4.196604 3.700490 3.401809 5.335018 5.968932 0.991515 0.000000 7.338035 8.100496 7.575606 3.701142 5.820786 5.463478 3.177367 3.599905 3.188978 2.190004 3.773562 3.543015 5.115464 5.636183 4.604572 4.217698 5.058056 5.869968 0.965411 1.572786 0.000000 4.390917 5.214712 4.319109 3.054407 4.778576 3.374421 4.287873 4.419696 3.483485 3.113276 4.163754 3.550647 4.443660 5.273171 2.769454 1.810003 2.796833 3.231013 2.880369 3.255034 3.631059 0.000000 5.118175 5.933334 5.160204 2.823071 4.789545 3.742127 3.655252 3.862183 3.019577 2.418583 3.701467 3.190099 4.320706 5.105275 2.949468 2.136622 3.196138 3.810283 1.928411 2.395905 2.657813 0.974353 0.000000 3.690274 4.449277 3.763112 3.154949 5.565660 2.416872 5.104242 5.314424 3.480415 3.267668 4.988937 3.261775 5.176608 5.938858 3.063055 2.202109 1.821197 2.331521 3.312443 3.891792 3.962387 0.979663 1.549839 0.000000 4.403599 4.919743 5.120675 3.027882 7.205214 3.277826 6.396346 7.029348 2.553251 2.985862 6.331338 1.525928 6.459554 6.812293 4.108359 4.029091 2.714721 3.195544 4.107244 4.936505 4.413563 4.077247 3.883375 3.438403 0.000000 4.272706 4.701721 5.083748 3.431985 7.616484 3.730533 7.104524 7.778515 3.060538 3.701739 6.950530 2.083708 6.875473 7.143881 4.427044 4.498036 3.162596 3.391164 4.967308 5.739072 5.312441 4.787014 4.698628 4.115302 0.965972 0.000000 3.642291 4.157201 4.325916 3.175648 7.109218 2.322986 6.457830 6.985219 2.955947 3.259875 6.368413 2.025139 6.458103 6.924916 3.947493 3.682162 1.731733 2.261995 4.155490 4.993872 4.540060 3.491515 3.481962 2.708476 0.988367 1.558751 0.000000 5.362748 6.325889 5.276107 2.030520 2.367824 5.846796 3.539479 4.050785 2.972540 3.139869 2.770770 3.675157 1.808442 2.360965 0.980954 1.562906 4.947756 4.990858 3.723097 3.492034 4.670216 3.216176 3.278405 3.733525 4.919742 5.277194 4.826924 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9868,-1.8523,.042;-4.9508,-1.8518,.1068;-3.7038,-2.5931,.594;.3413,.0414,-1.2809;3.3365,-2.7646,-.1903;-3.4217,.9111,1.5477;3.8543,.3959,.6528;4.1446,.1574,1.5421;.3457,1.0571,-1.4746;.832,1.4511,-.6747;3.6307,-.4541,.2183;-.6275,1.3872,-1.4312;3.0985,-1.9537,-.6599;3.5001,-2.0412,-1.535;.3733,-1.3828,-.7429;.1531,-1.1487,.1888;-2.8405,.4731,.9131;-3.3044,-.3535,.6418;1.5383,1.78,.7036;2.4217,1.33,.7196;1.6942,2.7136,.8933;-.2541,-.242,1.7015;.3009,.5327,1.4988;-1.1682,.0394,1.4894;-2.0614,1.8839,-1.2715;-2.6111,1.6262,-2.0228;-2.4223,1.393,-.4932;1.3168,-1.6507,-.7258; 1.0143411 0.4208656 0.3739563 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= 312 RedAO= T EigKep= 1.62D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.764365433789 -688.764365434 1 6.863438255461e+02 -2.799073618871e+03 8.320234114666e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 48828 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.62D+01 1.27D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D+00 1.25D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 1.14D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.50D-05 5.05D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.23D-08 1.63D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.37D-11 4.20D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.13D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.796 -1.726 95.777 1.224 1.460 91.298 90.621 -1.570 89.599 1.143 1.039 86.065 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3959.800S Tue Aug 1 12:40:09 2023 -19.17512 -19.14992 -19.14208 -19.13888 -19.13772 -19.13525 -19.13039 -19.12758 -19.11750 -1.08084 -1.03930 -1.03474 -1.02914 -1.02617 -1.01950 -1.01243 -1.01182 -0.99955 -0.57631 -0.56590 -0.55010 -0.54815 -0.54644 -0.54444 -0.54206 -0.53896 -0.53566 -0.52781 -0.45036 -0.43793 -0.43621 -0.41690 -0.40884 -0.40289 -0.40124 -0.38941 -0.37934 -0.34439 -0.34323 -0.33787 -0.33667 -0.33421 -0.33159 -0.32909 -0.31856 0.00083 0.01839 0.03954 0.05130 0.06606 0.06815 0.07930 0.09235 0.10727 0.11242 0.11438 0.12027 0.12688 0.12962 0.13724 0.14081 0.14934 0.15798 0.16339 0.16666 0.17016 0.17918 0.18375 0.18963 0.19874 0.20545 0.20762 0.21499 0.21721 0.22279 0.22860 0.23188 0.24277 0.24763 0.25229 0.26407 0.27050 0.27251 0.27780 0.27974 0.28548 0.29149 0.30019 0.30353 0.30676 0.31663 0.34513 0.34828 0.35985 0.36480 0.41815 0.44389 0.45023 0.45562 0.48398 0.49521 0.49593 0.50200 0.51153 0.51952 0.52376 0.52723 0.55746 0.56414 0.57064 0.58661 0.60003 0.60237 0.62092 0.63212 0.65200 0.65673 0.67205 0.68080 0.91411 0.92266 0.93633 0.94113 0.94642 0.96344 0.97272 0.97989 0.99143 0.99836 1.00681 1.01878 1.02749 1.03267 1.04478 1.04753 1.05732 1.06608 1.07973 1.08603 1.09048 1.09477 1.10646 1.11431 1.12065 1.12724 1.15460 1.19109 1.20182 1.22822 1.23612 1.25555 1.26400 1.27087 1.27790 1.28116 1.29894 1.30852 1.32890 1.33434 1.34680 1.35338 1.37270 1.39178 1.39829 1.40883 1.41577 1.43314 1.46970 1.48823 1.52276 1.53992 1.54476 1.55678 1.56005 1.59012 1.59417 1.60913 1.61273 1.61874 1.64019 1.64183 1.65580 1.67199 1.68483 1.72297 1.74892 1.75190 1.79442 1.79936 1.81850 1.84541 1.90356 1.96910 1.96978 2.01016 2.02023 2.03608 2.04325 2.08967 2.09518 2.15046 2.22881 2.24077 2.24798 2.25530 2.26977 2.28716 2.33622 2.36430 2.38148 2.38629 2.46874 2.54467 2.55332 2.56439 2.56594 2.57523 2.59380 2.61006 2.63192 2.69454 2.69828 2.71772 2.72783 2.74450 2.76833 2.77858 2.79259 2.85052 2.88215 2.91600 3.08383 3.08737 3.09441 3.09641 3.09749 3.10322 3.10716 3.11640 3.13290 3.13464 3.14761 3.15453 3.16102 3.16691 3.19511 3.20270 3.26251 3.28514 3.28941 3.30129 3.30565 3.31260 3.31715 3.32116 3.33844 3.34980 3.47658 3.66958 3.67354 3.67611 3.68597 3.70582 3.71706 3.73872 3.75288 3.86168 3.87637 3.88134 3.89098 3.90162 3.90712 3.92472 3.93369 3.94521 3.95727 4.95978 4.96784 4.98524 5.00480 5.01473 5.02836 5.04117 5.05877 5.15056 5.35047 5.37097 5.38497 5.40695 5.41471 5.41851 5.45218 5.50247 5.59260 5.59748 5.64556 5.65310 5.66300 5.66596 5.68899 5.71538 5.73265 5.75107 49.84556 49.85333 49.87108 49.88740 49.89781 49.90948 49.92454 49.92915 49.97200 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.649133 0.332763 0.326622 0.462035 0.331080 0.338801 -0.731618 0.321019 -0.641577 0.467929 0.421496 0.529603 -0.643875 0.326690 -0.750573 0.355112 -0.759432 0.439270 -0.781350 0.455804 0.359293 -0.710713 0.353978 0.388012 -0.752650 0.336065 0.445889 0.429461 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.010252 0.010897 0.817991 0.013895 0.034000 0.018638 0.033746 0.031276 0.029305 1.00000 -4.49778433e-01 -9.98912999e-01 3.73660204e-01 9.77955316e+01 -1.72638370e+00 9.57766331e+01 1.22430689e+00 1.45960354e+00 9.12983605e+01 -19.4976 -3.8220 -0.0010 -0.0004 0.0008 6.4005 13.7493 26.4964 33.1537 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 52 53 54 55 56 57 58 59 60 61 62 63 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF213 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 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 591.9538205426 28 28 28 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) -0.0242511173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966135 0.000000 0.966249 1.530283 0.000000 4.906013 5.789333 5.178733 0.000000 7.383616 8.342722 7.085998 4.246674 0.000000 3.197355 3.471053 3.642613 4.787219 7.886981 0.000000 8.179941 9.103878 8.127947 4.025726 3.311706 7.348913 0.000000 8.509394 9.424622 8.370328 4.737947 3.491728 7.603733 0.965373 0.000000 5.434653 6.246236 5.831121 1.034016 5.019924 4.832033 4.156165 4.933733 0.000000 5.886214 6.705299 6.208010 1.611070 4.927380 4.829556 3.465590 4.190620 1.015640 0.000000 7.746829 8.695319 7.649351 3.648737 2.364714 7.305301 0.980444 1.546155 3.992587 3.501402 0.000000 4.893877 5.616755 5.422962 1.665028 5.872843 4.111926 5.041072 5.755486 1.028541 1.645113 4.923729 0.000000 7.120747 8.086377 6.946460 3.459488 0.966839 7.456097 2.795540 3.224910 4.160092 4.090189 1.817497 5.063513 0.000000 7.653583 8.611018 7.532242 3.792123 1.535634 8.132089 3.294182 3.836407 4.421985 4.478329 2.368557 5.366772 0.966792 0.000000 4.455068 5.411877 4.458222 1.522734 3.315904 4.991068 4.150775 4.670744 2.547366 2.871549 3.520911 3.024582 2.785560 3.292097 0.000000 4.201882 5.152767 4.138426 1.900518 3.590079 4.343813 4.037343 4.412418 2.769431 2.822372 3.546428 3.108821 3.169162 3.869186 0.985566 0.000000 2.735083 3.241748 3.201407 3.888996 7.060884 0.965516 6.700350 7.020486 4.024202 4.118886 6.574151 3.350965 6.605750 7.247025 4.063946 3.480947 0.000000 1.752690 2.289507 2.275445 4.140511 7.113878 1.560023 7.197844 7.520581 4.448816 4.701027 6.948757 3.806995 6.726965 7.340873 4.062312 3.576583 0.985976 0.000000 6.645132 7.460152 6.827538 2.897187 4.968432 5.105717 2.698583 3.182558 2.586376 1.583281 3.099147 3.066275 4.270068 4.843738 3.667715 3.280371 4.574425 5.292137 0.000000 7.187170 8.053137 7.275212 3.160767 4.293060 5.916596 1.711594 2.240555 3.032901 2.117953 2.212698 3.731790 3.625425 4.196604 3.700490 3.401809 5.335018 5.968932 0.991515 0.000000 7.338035 8.100496 7.575606 3.701142 5.820786 5.463478 3.177367 3.599905 3.188978 2.190004 3.773562 3.543015 5.115464 5.636183 4.604572 4.217698 5.058056 5.869968 0.965411 1.572786 0.000000 4.390917 5.214712 4.319109 3.054407 4.778576 3.374421 4.287873 4.419696 3.483485 3.113276 4.163754 3.550647 4.443660 5.273171 2.769454 1.810003 2.796833 3.231013 2.880369 3.255034 3.631059 0.000000 5.118175 5.933334 5.160204 2.823071 4.789545 3.742127 3.655252 3.862183 3.019577 2.418583 3.701467 3.190099 4.320706 5.105275 2.949468 2.136622 3.196138 3.810283 1.928411 2.395905 2.657813 0.974353 0.000000 3.690274 4.449277 3.763112 3.154949 5.565660 2.416872 5.104242 5.314424 3.480415 3.267668 4.988937 3.261775 5.176608 5.938858 3.063055 2.202109 1.821197 2.331521 3.312443 3.891792 3.962387 0.979663 1.549839 0.000000 4.403599 4.919743 5.120675 3.027882 7.205214 3.277826 6.396346 7.029348 2.553251 2.985862 6.331338 1.525928 6.459554 6.812293 4.108359 4.029091 2.714721 3.195544 4.107244 4.936505 4.413563 4.077247 3.883375 3.438403 0.000000 4.272706 4.701721 5.083748 3.431985 7.616484 3.730533 7.104524 7.778515 3.060538 3.701739 6.950530 2.083708 6.875473 7.143881 4.427044 4.498036 3.162596 3.391164 4.967308 5.739072 5.312441 4.787014 4.698628 4.115302 0.965972 0.000000 3.642291 4.157201 4.325916 3.175648 7.109218 2.322986 6.457830 6.985219 2.955947 3.259875 6.368413 2.025139 6.458103 6.924916 3.947493 3.682162 1.731733 2.261995 4.155490 4.993872 4.540060 3.491515 3.481962 2.708476 0.988367 1.558751 0.000000 5.362748 6.325889 5.276107 2.030520 2.367824 5.846796 3.539479 4.050785 2.972540 3.139869 2.770770 3.675157 1.808442 2.360965 0.980954 1.562906 4.947756 4.990858 3.723097 3.492034 4.670216 3.216176 3.278405 3.733525 4.919742 5.277194 4.826924 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9868,-1.8523,.042;-4.9508,-1.8518,.1068;-3.7038,-2.5931,.594;.3413,.0414,-1.2809;3.3365,-2.7646,-.1903;-3.4217,.9111,1.5477;3.8543,.3959,.6528;4.1446,.1574,1.5421;.3457,1.0571,-1.4746;.832,1.4511,-.6747;3.6307,-.4541,.2183;-.6275,1.3872,-1.4312;3.0985,-1.9537,-.6599;3.5001,-2.0412,-1.535;.3733,-1.3828,-.7429;.1531,-1.1487,.1888;-2.8405,.4731,.9131;-3.3044,-.3535,.6418;1.5383,1.78,.7036;2.4217,1.33,.7196;1.6942,2.7136,.8933;-.2541,-.242,1.7015;.3009,.5327,1.4988;-1.1682,.0394,1.4894;-2.0614,1.8839,-1.2715;-2.6111,1.6262,-2.0228;-2.4223,1.393,-.4932;1.3168,-1.6507,-.7258; 1.0143411 0.4208656 0.3739563 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= 312 RedAO= T EigKep= 1.62D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.764365433792 -688.764365434 1 6.863438224185e+02 -2.799073617856e+03 8.320234135799e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT77.500S Tue Aug 1 12:40:19 2023 -19.17512 -19.14992 -19.14208 -19.13888 -19.13772 -19.13525 -19.13039 -19.12758 -19.11750 -1.08084 -1.03930 -1.03474 -1.02914 -1.02617 -1.01950 -1.01243 -1.01182 -0.99955 -0.57631 -0.56590 -0.55010 -0.54815 -0.54644 -0.54444 -0.54206 -0.53896 -0.53566 -0.52781 -0.45036 -0.43793 -0.43621 -0.41690 -0.40884 -0.40289 -0.40124 -0.38941 -0.37934 -0.34439 -0.34323 -0.33787 -0.33667 -0.33421 -0.33159 -0.32909 -0.31856 0.00083 0.01839 0.03954 0.05130 0.06606 0.06815 0.07930 0.09235 0.10727 0.11242 0.11438 0.12027 0.12688 0.12962 0.13724 0.14081 0.14934 0.15798 0.16339 0.16666 0.17016 0.17918 0.18375 0.18963 0.19874 0.20545 0.20762 0.21499 0.21721 0.22279 0.22860 0.23188 0.24277 0.24763 0.25229 0.26407 0.27050 0.27251 0.27780 0.27974 0.28548 0.29149 0.30019 0.30353 0.30676 0.31663 0.34513 0.34828 0.35985 0.36480 0.41815 0.44389 0.45023 0.45562 0.48398 0.49521 0.49593 0.50200 0.51153 0.51952 0.52376 0.52723 0.55746 0.56414 0.57064 0.58661 0.60003 0.60237 0.62092 0.63212 0.65200 0.65673 0.67205 0.68080 0.91411 0.92266 0.93633 0.94113 0.94642 0.96344 0.97272 0.97989 0.99143 0.99836 1.00681 1.01878 1.02749 1.03267 1.04478 1.04753 1.05732 1.06608 1.07973 1.08603 1.09048 1.09477 1.10646 1.11431 1.12065 1.12724 1.15460 1.19109 1.20182 1.22822 1.23612 1.25555 1.26400 1.27087 1.27790 1.28116 1.29894 1.30852 1.32890 1.33434 1.34680 1.35338 1.37270 1.39178 1.39829 1.40883 1.41577 1.43314 1.46970 1.48823 1.52276 1.53992 1.54476 1.55678 1.56005 1.59012 1.59417 1.60913 1.61273 1.61874 1.64019 1.64183 1.65580 1.67199 1.68483 1.72297 1.74892 1.75190 1.79442 1.79936 1.81850 1.84541 1.90356 1.96910 1.96978 2.01016 2.02023 2.03608 2.04325 2.08967 2.09518 2.15046 2.22881 2.24077 2.24798 2.25530 2.26977 2.28716 2.33622 2.36430 2.38148 2.38629 2.46874 2.54467 2.55332 2.56439 2.56594 2.57523 2.59380 2.61006 2.63192 2.69454 2.69828 2.71772 2.72783 2.74450 2.76833 2.77858 2.79259 2.85052 2.88215 2.91600 3.08383 3.08737 3.09441 3.09641 3.09749 3.10322 3.10716 3.11640 3.13290 3.13464 3.14761 3.15453 3.16102 3.16691 3.19511 3.20270 3.26251 3.28514 3.28941 3.30129 3.30565 3.31260 3.31715 3.32116 3.33844 3.34980 3.47658 3.66958 3.67354 3.67611 3.68597 3.70582 3.71706 3.73872 3.75288 3.86168 3.87637 3.88134 3.89098 3.90162 3.90712 3.92472 3.93369 3.94521 3.95727 4.95978 4.96784 4.98524 5.00480 5.01473 5.02836 5.04117 5.05877 5.15056 5.35047 5.37097 5.38497 5.40695 5.41471 5.41851 5.45218 5.50247 5.59260 5.59748 5.64556 5.65310 5.66300 5.66596 5.68899 5.71538 5.73265 5.75107 49.84556 49.85333 49.87108 49.88740 49.89781 49.90948 49.92454 49.92915 49.97200 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.649133 0.332763 0.326622 0.462035 0.331080 0.338801 -0.731618 0.321019 -0.641577 0.467929 0.421496 0.529603 -0.643875 0.326690 -0.750573 0.355112 -0.759432 0.439270 -0.781350 0.455804 0.359293 -0.710713 0.353978 0.388011 -0.752649 0.336065 0.445889 0.429461 1.00000 -1.1432 -2.5390 0.9497 2.9420 12.2688 -36.8258 -53.5692 -7.0756 -4.7107 2.8405 38.3109 -10.7837 -27.5271 -7.0756 -4.7107 2.8405 -131.0224 -37.5911 -17.4577 30.8428 -113.3369 41.4189 4.1675 6.6082 19.4503 32.7681 -1070.0197 -565.8553 -431.5767 -22.9849 -94.4961 28.9474 24.9517 21.6273 18.4152 -183.3209 -264.9203 -178.8296 5.9587 -61.2067 -54.8285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-144 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF213 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7643654 RMSD=7.442e-10 Dipole=-0.0704364,-1.0824395,-0.4038724 Quadrupole=12.894653,-13.7169736,0.8223206,-2.8304926,21.8027375,5.5394066 PG=C01 [X(H19O9)] 0 -1.9535007959 -1.9946220967 -3.3968083515 0 -2.6610193595 -2.1309219834 -4.0404356168 0 -1.7298770241 -2.8817614901 -3.0859827227 0 0.9426037514 0.7570685619 -0.5490481856 0 3.6868524372 -1.8574123158 1.3661084395 0 -3.6482200526 -0.4506502597 -1.1680969102 0 2.1495033531 0.3721380449 3.2721674426 0 1.9631748907 -0.2788829713 3.9602069585 0 0.5949442497 1.7088623681 -0.3431091807 0 0.3093299367 1.6539340191 0.6299951779 0 2.6201704792 -0.1234735291 2.5692362983 0 -0.2559147209 1.8578340731 -0.901449031 0 3.4169028213 -0.9518924616 1.161317908 0 4.2242845458 -0.5073747498 0.8693831762 0 1.3079820729 -0.7181620829 -0.6434446658 0 0.5291536459 -1.0523541966 -0.1403727218 0 -2.6917599927 -0.4097429923 -1.2935226539 0 -2.4899629377 -0.9998815535 -2.0571733459 0 -0.1164763175 1.2537321263 2.1014928551 0 0.6929066567 0.9632731335 2.5950859564 0 -0.5354349167 1.9449311612 2.6294482801 0 -1.0078411551 -1.1612735324 0.8093076631 0 -0.8582230494 -0.3473706342 1.3236416174 0 -1.6530891917 -0.9079871194 0.1170360343 0 -1.5677409751 2.033906647 -1.6607689081 0 -1.4148238546 2.1693564305 -2.604893541 0 -2.0314339757 1.1643240924 -1.5853808446 0 2.0763412363 -0.8513257304 -0.0483287671 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9535,-1.9946,-3.3968;-2.661,-2.1309,-4.0404;-1.7299,-2.8818,-3.086;.9426,.7571,-.549;3.6869,-1.8574,1.3661;-3.6482,-.4506,-1.1681;2.1495,.3721,3.2722;1.9632,-.2789,3.9602;.5949,1.7089,-.3431;.3093,1.6539,.63;2.6202,-.1235,2.5692;-.2559,1.8578,-.9014;3.4169,-.9519,1.1613;4.2243,-.5074,.8694;1.308,-.7182,-.6434;.5292,-1.0524,-.1404;-2.6918,-.4097,-1.2935;-2.49,-.9999,-2.0572;-.1165,1.2537,2.1015;.6929,.9633,2.5951;-.5354,1.9449,2.6294;-1.0078,-1.1613,.8093;-.8582,-.3474,1.3236;-1.6531,-.908,.117;-1.5677,2.0339,-1.6608;-1.4148,2.1694,-2.6049;-2.0314,1.1643,-1.5854;2.0763,-.8513,-.0483; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF213 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 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 591.9538205426 28 28 28 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) -0.0242511173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966135 0.000000 0.966249 1.530283 0.000000 4.906013 5.789333 5.178733 0.000000 7.383616 8.342722 7.085998 4.246674 0.000000 3.197355 3.471053 3.642613 4.787219 7.886981 0.000000 8.179941 9.103878 8.127947 4.025726 3.311706 7.348913 0.000000 8.509394 9.424622 8.370328 4.737947 3.491728 7.603733 0.965373 0.000000 5.434653 6.246236 5.831121 1.034016 5.019924 4.832033 4.156165 4.933733 0.000000 5.886214 6.705299 6.208010 1.611070 4.927380 4.829556 3.465590 4.190620 1.015640 0.000000 7.746829 8.695319 7.649351 3.648737 2.364714 7.305301 0.980444 1.546155 3.992587 3.501402 0.000000 4.893877 5.616755 5.422962 1.665028 5.872843 4.111926 5.041072 5.755486 1.028541 1.645113 4.923729 0.000000 7.120747 8.086377 6.946460 3.459488 0.966839 7.456097 2.795540 3.224910 4.160092 4.090189 1.817497 5.063513 0.000000 7.653583 8.611018 7.532242 3.792123 1.535634 8.132089 3.294182 3.836407 4.421985 4.478329 2.368557 5.366772 0.966792 0.000000 4.455068 5.411877 4.458222 1.522734 3.315904 4.991068 4.150775 4.670744 2.547366 2.871549 3.520911 3.024582 2.785560 3.292097 0.000000 4.201882 5.152767 4.138426 1.900518 3.590079 4.343813 4.037343 4.412418 2.769431 2.822372 3.546428 3.108821 3.169162 3.869186 0.985566 0.000000 2.735083 3.241748 3.201407 3.888996 7.060884 0.965516 6.700350 7.020486 4.024202 4.118886 6.574151 3.350965 6.605750 7.247025 4.063946 3.480947 0.000000 1.752690 2.289507 2.275445 4.140511 7.113878 1.560023 7.197844 7.520581 4.448816 4.701027 6.948757 3.806995 6.726965 7.340873 4.062312 3.576583 0.985976 0.000000 6.645132 7.460152 6.827538 2.897187 4.968432 5.105717 2.698583 3.182558 2.586376 1.583281 3.099147 3.066275 4.270068 4.843738 3.667715 3.280371 4.574425 5.292137 0.000000 7.187170 8.053137 7.275212 3.160767 4.293060 5.916596 1.711594 2.240555 3.032901 2.117953 2.212698 3.731790 3.625425 4.196604 3.700490 3.401809 5.335018 5.968932 0.991515 0.000000 7.338035 8.100496 7.575606 3.701142 5.820786 5.463478 3.177367 3.599905 3.188978 2.190004 3.773562 3.543015 5.115464 5.636183 4.604572 4.217698 5.058056 5.869968 0.965411 1.572786 0.000000 4.390917 5.214712 4.319109 3.054407 4.778576 3.374421 4.287873 4.419696 3.483485 3.113276 4.163754 3.550647 4.443660 5.273171 2.769454 1.810003 2.796833 3.231013 2.880369 3.255034 3.631059 0.000000 5.118175 5.933334 5.160204 2.823071 4.789545 3.742127 3.655252 3.862183 3.019577 2.418583 3.701467 3.190099 4.320706 5.105275 2.949468 2.136622 3.196138 3.810283 1.928411 2.395905 2.657813 0.974353 0.000000 3.690274 4.449277 3.763112 3.154949 5.565660 2.416872 5.104242 5.314424 3.480415 3.267668 4.988937 3.261775 5.176608 5.938858 3.063055 2.202109 1.821197 2.331521 3.312443 3.891792 3.962387 0.979663 1.549839 0.000000 4.403599 4.919743 5.120675 3.027882 7.205214 3.277826 6.396346 7.029348 2.553251 2.985862 6.331338 1.525928 6.459554 6.812293 4.108359 4.029091 2.714721 3.195544 4.107244 4.936505 4.413563 4.077247 3.883375 3.438403 0.000000 4.272706 4.701721 5.083748 3.431985 7.616484 3.730533 7.104524 7.778515 3.060538 3.701739 6.950530 2.083708 6.875473 7.143881 4.427044 4.498036 3.162596 3.391164 4.967308 5.739072 5.312441 4.787014 4.698628 4.115302 0.965972 0.000000 3.642291 4.157201 4.325916 3.175648 7.109218 2.322986 6.457830 6.985219 2.955947 3.259875 6.368413 2.025139 6.458103 6.924916 3.947493 3.682162 1.731733 2.261995 4.155490 4.993872 4.540060 3.491515 3.481962 2.708476 0.988367 1.558751 0.000000 5.362748 6.325889 5.276107 2.030520 2.367824 5.846796 3.539479 4.050785 2.972540 3.139869 2.770770 3.675157 1.808442 2.360965 0.980954 1.562906 4.947756 4.990858 3.723097 3.492034 4.670216 3.216176 3.278405 3.733525 4.919742 5.277194 4.826924 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9868,-1.8523,.042;-4.9508,-1.8518,.1068;-3.7038,-2.5931,.594;.3413,.0414,-1.2809;3.3365,-2.7646,-.1903;-3.4217,.9111,1.5477;3.8543,.3959,.6528;4.1446,.1574,1.5421;.3457,1.0571,-1.4746;.832,1.4511,-.6747;3.6307,-.4541,.2183;-.6275,1.3872,-1.4312;3.0985,-1.9537,-.6599;3.5001,-2.0412,-1.535;.3733,-1.3828,-.7429;.1531,-1.1487,.1888;-2.8405,.4731,.9131;-3.3044,-.3535,.6418;1.5383,1.78,.7036;2.4217,1.33,.7196;1.6942,2.7136,.8933;-.2541,-.242,1.7015;.3009,.5327,1.4988;-1.1682,.0394,1.4894;-2.0614,1.8839,-1.2715;-2.6111,1.6262,-2.0228;-2.4223,1.393,-.4932;1.3168,-1.6507,-.7258; 1.0143411 0.4208656 0.3739563 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= 312 RedAO= T EigKep= 1.62D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.764365433792 -688.764365434 1 6.863438224185e+02 -2.799073617856e+03 8.320234135799e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1483.600S Tue Aug 1 12:43:51 2023 -19.17512 -19.14992 -19.14208 -19.13888 -19.13772 -19.13525 -19.13039 -19.12758 -19.11750 -1.08084 -1.03930 -1.03474 -1.02914 -1.02617 -1.01950 -1.01243 -1.01182 -0.99955 -0.57631 -0.56590 -0.55010 -0.54815 -0.54644 -0.54444 -0.54206 -0.53896 -0.53566 -0.52781 -0.45036 -0.43793 -0.43621 -0.41690 -0.40884 -0.40289 -0.40124 -0.38941 -0.37934 -0.34439 -0.34323 -0.33787 -0.33667 -0.33421 -0.33159 -0.32909 -0.31856 0.00083 0.01839 0.03954 0.05130 0.06606 0.06815 0.07930 0.09235 0.10727 0.11242 0.11438 0.12027 0.12688 0.12962 0.13724 0.14081 0.14934 0.15798 0.16339 0.16666 0.17016 0.17918 0.18375 0.18963 0.19874 0.20545 0.20762 0.21499 0.21721 0.22279 0.22860 0.23188 0.24277 0.24763 0.25229 0.26407 0.27050 0.27251 0.27780 0.27974 0.28548 0.29149 0.30019 0.30353 0.30676 0.31663 0.34513 0.34828 0.35985 0.36480 0.41815 0.44389 0.45023 0.45562 0.48398 0.49521 0.49593 0.50200 0.51153 0.51952 0.52376 0.52723 0.55746 0.56414 0.57064 0.58661 0.60003 0.60237 0.62092 0.63212 0.65200 0.65673 0.67205 0.68080 0.91411 0.92266 0.93633 0.94113 0.94642 0.96344 0.97272 0.97989 0.99143 0.99836 1.00681 1.01878 1.02749 1.03267 1.04478 1.04753 1.05732 1.06608 1.07973 1.08603 1.09048 1.09477 1.10646 1.11431 1.12065 1.12724 1.15460 1.19109 1.20182 1.22822 1.23612 1.25555 1.26400 1.27087 1.27790 1.28116 1.29894 1.30852 1.32890 1.33434 1.34680 1.35338 1.37270 1.39178 1.39829 1.40883 1.41577 1.43314 1.46970 1.48823 1.52276 1.53992 1.54476 1.55678 1.56005 1.59012 1.59417 1.60913 1.61273 1.61874 1.64019 1.64183 1.65580 1.67199 1.68483 1.72297 1.74892 1.75190 1.79442 1.79936 1.81850 1.84541 1.90356 1.96910 1.96978 2.01016 2.02023 2.03608 2.04325 2.08967 2.09518 2.15046 2.22881 2.24077 2.24798 2.25530 2.26977 2.28716 2.33622 2.36430 2.38148 2.38629 2.46874 2.54467 2.55332 2.56439 2.56594 2.57523 2.59380 2.61006 2.63192 2.69454 2.69828 2.71772 2.72783 2.74450 2.76833 2.77858 2.79259 2.85052 2.88215 2.91600 3.08383 3.08737 3.09441 3.09641 3.09749 3.10322 3.10716 3.11640 3.13290 3.13464 3.14761 3.15453 3.16102 3.16691 3.19511 3.20270 3.26251 3.28514 3.28941 3.30129 3.30565 3.31260 3.31715 3.32116 3.33844 3.34980 3.47658 3.66958 3.67354 3.67611 3.68597 3.70582 3.71706 3.73872 3.75288 3.86168 3.87637 3.88134 3.89098 3.90162 3.90712 3.92472 3.93369 3.94521 3.95727 4.95978 4.96784 4.98524 5.00480 5.01473 5.02836 5.04117 5.05877 5.15056 5.35047 5.37097 5.38497 5.40695 5.41471 5.41851 5.45218 5.50247 5.59260 5.59748 5.64556 5.65310 5.66300 5.66596 5.68899 5.71538 5.73265 5.75107 49.84556 49.85333 49.87108 49.88740 49.89781 49.90948 49.92454 49.92915 49.97200 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.649133 0.332763 0.326622 0.462035 0.331080 0.338801 -0.731618 0.321019 -0.641577 0.467929 0.421496 0.529603 -0.643875 0.326690 -0.750573 0.355112 -0.759432 0.439270 -0.781350 0.455804 0.359293 -0.710713 0.353978 0.388011 -0.752649 0.336065 0.445889 0.429461 1.00000 -1.1432 -2.5390 0.9497 2.9420 12.2688 -36.8258 -53.5692 -7.0756 -4.7107 2.8405 38.3109 -10.7837 -27.5271 -7.0756 -4.7107 2.8405 -131.0224 -37.5911 -17.4577 30.8428 -113.3369 41.4189 4.1675 6.6082 19.4503 32.7681 -1070.0197 -565.8553 -431.5767 -22.9849 -94.4961 28.9474 24.9517 21.6273 18.4152 -183.3209 -264.9203 -178.8296 5.9587 -61.2067 -54.8285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-144 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF213 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7643654 RMSD=7.443e-10 Dipole=-0.0704364,-1.0824395,-0.4038724 Quadrupole=12.894653,-13.7169736,0.8223206,-2.8304926,21.8027375,5.5394066 PG=C01 [X(H19O9)] 0 -1.9535007959 -1.9946220967 -3.3968083515 0 -2.6610193595 -2.1309219834 -4.0404356168 0 -1.7298770241 -2.8817614901 -3.0859827227 0 0.9426037514 0.7570685619 -0.5490481856 0 3.6868524372 -1.8574123158 1.3661084395 0 -3.6482200526 -0.4506502597 -1.1680969102 0 2.1495033531 0.3721380449 3.2721674426 0 1.9631748907 -0.2788829713 3.9602069585 0 0.5949442497 1.7088623681 -0.3431091807 0 0.3093299367 1.6539340191 0.6299951779 0 2.6201704792 -0.1234735291 2.5692362983 0 -0.2559147209 1.8578340731 -0.901449031 0 3.4169028213 -0.9518924616 1.161317908 0 4.2242845458 -0.5073747498 0.8693831762 0 1.3079820729 -0.7181620829 -0.6434446658 0 0.5291536459 -1.0523541966 -0.1403727218 0 -2.6917599927 -0.4097429923 -1.2935226539 0 -2.4899629377 -0.9998815535 -2.0571733459 0 -0.1164763175 1.2537321263 2.1014928551 0 0.6929066567 0.9632731335 2.5950859564 0 -0.5354349167 1.9449311612 2.6294482801 0 -1.0078411551 -1.1612735324 0.8093076631 0 -0.8582230494 -0.3473706342 1.3236416174 0 -1.6530891917 -0.9079871194 0.1170360343 0 -1.5677409751 2.033906647 -1.6607689081 0 -1.4148238546 2.1693564305 -2.604893541 0 -2.0314339757 1.1643240924 -1.5853808446 0 2.0763412363 -0.8513257304 -0.0483287671 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9535,-1.9946,-3.3968;-2.661,-2.1309,-4.0404;-1.7299,-2.8818,-3.086;.9426,.7571,-.549;3.6869,-1.8574,1.3661;-3.6482,-.4506,-1.1681;2.1495,.3721,3.2722;1.9632,-.2789,3.9602;.5949,1.7089,-.3431;.3093,1.6539,.63;2.6202,-.1235,2.5692;-.2559,1.8578,-.9014;3.4169,-.9519,1.1613;4.2243,-.5074,.8694;1.308,-.7182,-.6434;.5292,-1.0524,-.1404;-2.6918,-.4097,-1.2935;-2.49,-.9999,-2.0572;-.1165,1.2537,2.1015;.6929,.9633,2.5951;-.5354,1.9449,2.6294;-1.0078,-1.1613,.8093;-.8582,-.3474,1.3236;-1.6531,-.908,.117;-1.5677,2.0339,-1.6608;-1.4148,2.1694,-2.6049;-2.0314,1.1643,-1.5854;2.0763,-.8513,-.0483; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF213 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 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 576 A 522 A 522 731 576 45 45 591.9538205426 28 28 28 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) -0.0242511173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966135 0.000000 0.966249 1.530283 0.000000 4.906013 5.789333 5.178733 0.000000 7.383616 8.342722 7.085998 4.246674 0.000000 3.197355 3.471053 3.642613 4.787219 7.886981 0.000000 8.179941 9.103878 8.127947 4.025726 3.311706 7.348913 0.000000 8.509394 9.424622 8.370328 4.737947 3.491728 7.603733 0.965373 0.000000 5.434653 6.246236 5.831121 1.034016 5.019924 4.832033 4.156165 4.933733 0.000000 5.886214 6.705299 6.208010 1.611070 4.927380 4.829556 3.465590 4.190620 1.015640 0.000000 7.746829 8.695319 7.649351 3.648737 2.364714 7.305301 0.980444 1.546155 3.992587 3.501402 0.000000 4.893877 5.616755 5.422962 1.665028 5.872843 4.111926 5.041072 5.755486 1.028541 1.645113 4.923729 0.000000 7.120747 8.086377 6.946460 3.459488 0.966839 7.456097 2.795540 3.224910 4.160092 4.090189 1.817497 5.063513 0.000000 7.653583 8.611018 7.532242 3.792123 1.535634 8.132089 3.294182 3.836407 4.421985 4.478329 2.368557 5.366772 0.966792 0.000000 4.455068 5.411877 4.458222 1.522734 3.315904 4.991068 4.150775 4.670744 2.547366 2.871549 3.520911 3.024582 2.785560 3.292097 0.000000 4.201882 5.152767 4.138426 1.900518 3.590079 4.343813 4.037343 4.412418 2.769431 2.822372 3.546428 3.108821 3.169162 3.869186 0.985566 0.000000 2.735083 3.241748 3.201407 3.888996 7.060884 0.965516 6.700350 7.020486 4.024202 4.118886 6.574151 3.350965 6.605750 7.247025 4.063946 3.480947 0.000000 1.752690 2.289507 2.275445 4.140511 7.113878 1.560023 7.197844 7.520581 4.448816 4.701027 6.948757 3.806995 6.726965 7.340873 4.062312 3.576583 0.985976 0.000000 6.645132 7.460152 6.827538 2.897187 4.968432 5.105717 2.698583 3.182558 2.586376 1.583281 3.099147 3.066275 4.270068 4.843738 3.667715 3.280371 4.574425 5.292137 0.000000 7.187170 8.053137 7.275212 3.160767 4.293060 5.916596 1.711594 2.240555 3.032901 2.117953 2.212698 3.731790 3.625425 4.196604 3.700490 3.401809 5.335018 5.968932 0.991515 0.000000 7.338035 8.100496 7.575606 3.701142 5.820786 5.463478 3.177367 3.599905 3.188978 2.190004 3.773562 3.543015 5.115464 5.636183 4.604572 4.217698 5.058056 5.869968 0.965411 1.572786 0.000000 4.390917 5.214712 4.319109 3.054407 4.778576 3.374421 4.287873 4.419696 3.483485 3.113276 4.163754 3.550647 4.443660 5.273171 2.769454 1.810003 2.796833 3.231013 2.880369 3.255034 3.631059 0.000000 5.118175 5.933334 5.160204 2.823071 4.789545 3.742127 3.655252 3.862183 3.019577 2.418583 3.701467 3.190099 4.320706 5.105275 2.949468 2.136622 3.196138 3.810283 1.928411 2.395905 2.657813 0.974353 0.000000 3.690274 4.449277 3.763112 3.154949 5.565660 2.416872 5.104242 5.314424 3.480415 3.267668 4.988937 3.261775 5.176608 5.938858 3.063055 2.202109 1.821197 2.331521 3.312443 3.891792 3.962387 0.979663 1.549839 0.000000 4.403599 4.919743 5.120675 3.027882 7.205214 3.277826 6.396346 7.029348 2.553251 2.985862 6.331338 1.525928 6.459554 6.812293 4.108359 4.029091 2.714721 3.195544 4.107244 4.936505 4.413563 4.077247 3.883375 3.438403 0.000000 4.272706 4.701721 5.083748 3.431985 7.616484 3.730533 7.104524 7.778515 3.060538 3.701739 6.950530 2.083708 6.875473 7.143881 4.427044 4.498036 3.162596 3.391164 4.967308 5.739072 5.312441 4.787014 4.698628 4.115302 0.965972 0.000000 3.642291 4.157201 4.325916 3.175648 7.109218 2.322986 6.457830 6.985219 2.955947 3.259875 6.368413 2.025139 6.458103 6.924916 3.947493 3.682162 1.731733 2.261995 4.155490 4.993872 4.540060 3.491515 3.481962 2.708476 0.988367 1.558751 0.000000 5.362748 6.325889 5.276107 2.030520 2.367824 5.846796 3.539479 4.050785 2.972540 3.139869 2.770770 3.675157 1.808442 2.360965 0.980954 1.562906 4.947756 4.990858 3.723097 3.492034 4.670216 3.216176 3.278405 3.733525 4.919742 5.277194 4.826924 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9868,-1.8523,.042;-4.9508,-1.8518,.1068;-3.7038,-2.5931,.594;.3413,.0414,-1.2809;3.3365,-2.7646,-.1903;-3.4217,.9111,1.5477;3.8543,.3959,.6528;4.1446,.1574,1.5421;.3457,1.0571,-1.4746;.832,1.4511,-.6747;3.6307,-.4541,.2183;-.6275,1.3872,-1.4312;3.0985,-1.9537,-.6599;3.5001,-2.0412,-1.535;.3733,-1.3828,-.7429;.1531,-1.1487,.1888;-2.8405,.4731,.9131;-3.3044,-.3535,.6418;1.5383,1.78,.7036;2.4217,1.33,.7196;1.6942,2.7136,.8933;-.2541,-.242,1.7015;.3009,.5327,1.4988;-1.1682,.0394,1.4894;-2.0614,1.8839,-1.2715;-2.6111,1.6262,-2.0228;-2.4223,1.393,-.4932;1.3168,-1.6507,-.7258; 1.0143411 0.4208656 0.3739563 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= 522 RedAO= T EigKep= 1.01D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771797845493 -688.788733135700 -0.016935290207 -688.788799984813 -0.000066849113 -688.788812761108 -0.000012776294 -688.788819375968 -0.000006614860 -688.788819430852 -0.000000054884 -688.788819460621 -0.000000029769 -688.788819460685 -0.000000000064 -688.788819460775 -0.000000000090 -688.788819461 9 6.862867773593e+02 -2.799167952762e+03 8.321503395178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1220.200S Tue Aug 1 12:46:24 2023 -19.17470 -19.14961 -19.14176 -19.13864 -19.13762 -19.13498 -19.13026 -19.12744 -19.11744 -1.07989 -1.03848 -1.03386 -1.02835 -1.02520 -1.01850 -1.01145 -1.01090 -0.99852 -0.57529 -0.56497 -0.54915 -0.54723 -0.54546 -0.54348 -0.54101 -0.53796 -0.53464 -0.52684 -0.45034 -0.43796 -0.43625 -0.41702 -0.40914 -0.40307 -0.40139 -0.38954 -0.37958 -0.34474 -0.34353 -0.33819 -0.33697 -0.33445 -0.33176 -0.32936 -0.31889 -0.00024 0.01723 0.03815 0.04970 0.06461 0.06660 0.07746 0.09093 0.10598 0.11060 0.11288 0.11926 0.12560 0.12833 0.13593 0.13948 0.14788 0.15621 0.16118 0.16517 0.16798 0.17629 0.18074 0.18647 0.19579 0.20287 0.20488 0.21153 0.21485 0.21941 0.22600 0.22920 0.23666 0.24429 0.24904 0.26161 0.26782 0.26827 0.27450 0.27720 0.28218 0.28715 0.29642 0.29916 0.30136 0.31056 0.32889 0.33877 0.35339 0.35386 0.40185 0.42742 0.43422 0.44441 0.45972 0.47342 0.47879 0.48202 0.48830 0.49147 0.49671 0.51189 0.51828 0.52118 0.53416 0.53860 0.54956 0.55384 0.56268 0.57505 0.58261 0.59020 0.59271 0.60281 0.61186 0.61218 0.62688 0.63491 0.65345 0.65888 0.66340 0.66725 0.68144 0.70162 0.70695 0.71630 0.72811 0.75679 0.76036 0.76738 0.78544 0.79449 0.80016 0.81358 0.82602 0.82657 0.83597 0.84333 0.85152 0.86157 0.86956 0.87228 0.89107 0.89260 0.89481 0.90824 0.91008 0.91444 0.92926 0.93937 0.94641 0.94776 0.95344 0.96642 0.97339 0.98259 0.99471 1.00227 1.00386 1.00904 1.01832 1.02570 1.02995 1.03466 1.03837 1.04534 1.06508 1.06667 1.07391 1.09168 1.10055 1.10610 1.11114 1.11360 1.13088 1.13482 1.14363 1.14685 1.15857 1.16829 1.17489 1.18191 1.19086 1.19256 1.21683 1.21770 1.22064 1.22316 1.24599 1.25671 1.26274 1.28619 1.29138 1.30706 1.31563 1.32274 1.33332 1.33889 1.35766 1.36879 1.39020 1.39892 1.40466 1.41858 1.42684 1.44053 1.45287 1.46108 1.47677 1.49869 1.51722 1.52951 1.53057 1.54357 1.54953 1.55901 1.56655 1.56759 1.58600 1.59776 1.60754 1.62007 1.63950 1.67169 1.69359 1.69464 1.71065 1.72931 1.74040 1.74809 1.76801 1.77231 1.80925 1.83183 1.86578 1.91272 1.93450 1.98129 2.00809 2.01445 2.05287 2.10106 2.15157 2.17878 2.18969 2.19195 2.22632 2.23860 2.24800 2.27879 2.32365 2.39463 2.67962 2.68510 2.71054 2.72121 2.72310 2.72860 2.75725 2.76182 2.78606 2.81270 2.82189 2.85161 2.86265 2.88493 2.89781 2.90969 2.94477 2.99628 3.01198 3.08618 3.10916 3.12439 3.13957 3.14436 3.15618 3.16260 3.18079 3.18935 3.21817 3.22518 3.24042 3.25591 3.27798 3.29277 3.30724 3.31117 3.32331 3.32631 3.33374 3.33608 3.34372 3.35274 3.36967 3.38242 3.39910 3.40652 3.41882 3.42575 3.43996 3.46138 3.46753 3.47316 3.48464 3.49074 3.51229 3.52033 3.53894 3.54344 3.56166 3.57114 3.57773 3.59323 3.62962 3.63885 3.67353 3.69927 3.80059 3.81113 3.83242 3.85518 3.92867 3.95574 3.96640 3.97984 3.98558 4.00014 4.00832 4.01647 4.02618 4.03776 4.04509 4.06603 4.10271 4.12867 4.13980 4.16897 4.17626 4.20613 4.21400 4.22035 4.22676 4.23809 4.26174 4.27429 4.31236 4.32910 4.33881 4.34370 4.36803 4.40288 4.41163 4.43334 4.55764 4.55780 4.62789 4.63837 4.64026 4.64403 4.67643 4.72704 4.74702 4.75305 4.76072 4.81062 4.82280 4.84309 4.85201 4.87871 4.88268 4.89908 4.93595 5.02769 5.05049 5.06639 5.07746 5.09261 5.11172 5.11963 5.12801 5.14515 5.15957 5.17991 5.18660 5.20576 5.21090 5.21407 5.21838 5.22826 5.25106 5.27894 5.28490 5.28661 5.29209 5.29774 5.31023 5.32801 5.35481 5.36673 5.38112 5.38853 5.40195 5.40567 5.41525 5.42360 5.42867 5.44015 5.44411 5.45312 5.45737 5.46362 5.48342 5.52451 5.53459 5.55303 5.56459 5.56725 5.57030 5.57832 5.57976 5.58076 5.59413 5.59688 5.60466 5.61536 5.62517 5.64114 5.66916 5.68339 5.69773 5.71481 5.72077 5.72125 5.74972 5.75058 5.76837 5.78156 5.84835 5.86511 5.89717 5.91581 5.94692 5.96366 6.72832 6.78540 6.91503 6.92876 6.94970 6.95207 6.96426 6.96900 6.97904 6.98752 6.99736 7.00296 7.01070 7.02350 7.03852 7.06224 7.09759 7.12152 7.15205 14.36586 14.37401 14.37863 14.37957 14.38326 14.38670 14.38878 14.39637 14.39856 14.40278 14.40506 14.41326 14.41376 14.42237 14.42413 14.42718 14.43523 14.43710 14.43952 14.44695 14.45123 14.45716 14.47065 14.47904 14.49301 14.50433 14.51974 14.63952 14.64600 14.66204 14.66359 14.67023 14.67817 14.70115 14.71640 14.85043 14.89956 15.04048 15.04662 15.05248 15.05435 15.05664 15.06521 15.06580 15.08350 49.95617 49.97711 49.98554 50.01249 50.02006 50.02641 50.05259 50.07002 50.08692 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.624889 0.307178 0.304944 0.584704 0.296035 0.297669 -0.786958 0.297368 -0.813431 0.562173 0.486754 0.637281 -0.602430 0.293384 -0.920323 0.436303 -0.786879 0.501981 -0.787788 0.514950 0.309459 -0.810200 0.370412 0.449501 -0.843420 0.305358 0.529953 0.490910 1.00000 -1.0473 -2.4016 0.7703 2.7308 11.2957 -36.4682 -52.9902 -6.8833 -4.4833 2.7298 37.3499 -10.4139 -26.9360 -6.8833 -4.4833 2.7298 -126.3324 -35.4923 -17.6837 30.4586 -109.4645 39.3762 4.2888 6.4488 18.6209 31.9166 -1088.8743 -564.0704 -427.3188 -20.7574 -90.5519 25.9335 23.5943 21.4748 16.8204 -188.7635 -266.0758 -177.1137 7.6598 -58.8353 -54.4556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-144 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF213 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7888195 RMSD=4.500e-09 Dipole=-0.0291774,-0.9950707,-0.4041201 Quadrupole=12.4785058,-13.3242801,0.8457744,-2.8328458,21.2868622,5.415937 PG=C01 [X(H19O9)] 0 -1.9535007959 -1.9946220967 -3.3968083515 0 -2.6610193595 -2.1309219834 -4.0404356168 0 -1.7298770241 -2.8817614901 -3.0859827227 0 0.9426037514 0.7570685619 -0.5490481856 0 3.6868524372 -1.8574123158 1.3661084395 0 -3.6482200526 -0.4506502597 -1.1680969102 0 2.1495033531 0.3721380449 3.2721674426 0 1.9631748907 -0.2788829713 3.9602069585 0 0.5949442497 1.7088623681 -0.3431091807 0 0.3093299367 1.6539340191 0.6299951779 0 2.6201704792 -0.1234735291 2.5692362983 0 -0.2559147209 1.8578340731 -0.901449031 0 3.4169028213 -0.9518924616 1.161317908 0 4.2242845458 -0.5073747498 0.8693831762 0 1.3079820729 -0.7181620829 -0.6434446658 0 0.5291536459 -1.0523541966 -0.1403727218 0 -2.6917599927 -0.4097429923 -1.2935226539 0 -2.4899629377 -0.9998815535 -2.0571733459 0 -0.1164763175 1.2537321263 2.1014928551 0 0.6929066567 0.9632731335 2.5950859564 0 -0.5354349167 1.9449311612 2.6294482801 0 -1.0078411551 -1.1612735324 0.8093076631 0 -0.8582230494 -0.3473706342 1.3236416174 0 -1.6530891917 -0.9079871194 0.1170360343 0 -1.5677409751 2.033906647 -1.6607689081 0 -1.4148238546 2.1693564305 -2.604893541 0 -2.0314339757 1.1643240924 -1.5853808446 0 2.0763412363 -0.8513257304 -0.0483287671