Gaussian 16 GINC-CIBELES2-007 LAMSABHI Optimization basicity/ CONF181 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:-3.6696,-2.0576,.0475;-3.9092,-2.2253,-.8696;-4.2204,-1.31,.3016;2.2043,.328,.8597;-.8652,3.9259,-.2205;.8173,-3.5905,1.0202;-1.1399,-1.0764,.0351;-2.0518,-1.4472,.0385;1.7843,1.2599,.7376;.7957,1.2261,1.0915;-.5734,-1.7289,.4901;1.6806,1.4442,-.2614;-1.141,3.0816,-.5909;-.3735,2.7839,-1.1033;2.8122,-1.035,1.0389;2.0772,-1.6716,1.1784;.677,-2.704,1.3714;.4515,-2.8351,2.299;-.6308,1.2118,1.3776;-.9368,1.9102,.7563;-.911,.3668,.9498;-.0078,-.5049,-2.3766;-.4463,-.7501,-1.5305;-.7292,-.2537,-2.962;1.2324,1.7313,-1.7054;1.9458,1.9249,-2.3228;.7993,.8915,-2.0207;3.3128,-1.0406,1.8617; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228891/Gau-2602.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228891/" 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/ CONF181 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 7 9 9 10 11 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 8 9 15 13 17 8 11 21 23 10 12 19 17 25 14 20 16 28 17 18 20 21 23 24 27 26 27 0.9626 0.9627 1.7292 1.0295 1.5031 0.9623 0.9638 0.9845 0.9765 1.7238 1.7432 1.0506 1.0212 1.455 1.8141 1.5389 0.9696 1.7969 0.9823 0.9631 1.7503 0.9637 0.9836 0.9877 0.984 0.9624 1.6517 0.9631 0.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 11 21 4 4 10 5 5 14 4 4 16 6 6 6 11 11 16 10 10 20 23 23 24 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 8 8 11 21 23 21 23 23 10 12 12 14 20 20 16 28 28 11 16 18 16 18 18 20 21 21 24 27 27 26 27 27 104.1418 106.8219 105.2191 106.4993 115.8847 116.2387 103.6012 108.222 105.4902 108.3468 108.7151 103.8726 104.2322 104.5229 96.0907 107.573 108.505 105.304 114.6909 112.7039 105.0467 100.416 112.3003 111.9409 100.0067 101.6141 104.222 104.7116 104.0739 106.0654 115.0421 105.4437 106.7783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 9 7 9 15 13 7 7 22 9 1 9 7 9 15 13 7 7 22 4 8 10 11 12 16 20 21 23 27 4 8 10 11 12 16 20 21 23 27 15 7 19 17 25 17 19 19 22 25 15 7 19 17 25 17 19 19 22 25 1 24 6 4 1 5 1 4 4 4 1 24 6 4 1 5 1 4 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.7885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8005 181.1736 170.2356 170.9886 175.2717 182.8099 171.0506 175.5242 176.0173 180.0646 178.3448 188.3687 178.7845 173.4653 179.0552 165.8417 174.6878 182.2732 185.4506 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 D51 D52 D53 2 2 2 3 3 3 8 8 8 21 21 21 23 23 23 8 8 11 11 23 23 8 8 11 11 21 21 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 4 28 28 28 23 23 24 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 17 17 17 17 17 17 25 25 25 25 11 21 23 11 21 23 6 16 18 6 16 18 6 16 18 10 20 10 20 10 20 24 27 24 27 24 27 16 28 16 28 20 21 20 21 26 27 26 27 10 21 10 21 6 11 18 6 11 18 12 26 12 26 -114.9599 130.3551 6.2919 134.9382 20.2533 -103.8099 61.954 -177.8918 -60.3881 -175.3602 -55.206 62.2976 -66.3753 53.7789 171.2825 177.253 -81.1018 59.5176 161.1628 -52.7427 48.9024 31.2408 141.7536 151.9735 -97.5137 -98.4234 12.0894 16.9294 -96.4908 -95.2916 151.2882 -149.4224 -43.4744 -35.5594 70.3886 -73.8111 45.0023 173.1382 -68.0483 -76.6106 -178.9714 28.5425 -73.8183 147.6165 25.6363 -92.9969 -97.2025 140.8173 22.1842 36.6373 159.8782 146.0142 -90.7449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 604.2524960450 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= 1.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 33 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00107 0.00188 0.00248 0.00291 0.00334 0.00449 0.00478 0.00520 0.00695 0.00912 0.01020 0.01184 0.01388 0.01484 0.01616 0.01728 0.02265 0.02428 0.02488 0.02621 0.03049 0.03329 0.03461 0.03694 0.03934 0.04232 0.04531 0.04746 0.05019 0.05290 0.05300 0.05394 0.05887 0.06081 0.06503 0.06650 0.06730 0.07005 0.07227 0.07533 0.07684 0.08145 0.08273 0.08458 0.08561 0.09062 0.09551 0.10456 0.10619 0.10665 0.11353 0.11754 0.12565 0.14260 0.15662 0.16110 0.17359 0.35746 0.40172 0.42205 0.45055 0.46841 0.49405 0.49564 0.50434 0.50609 0.50999 0.53283 0.54670 0.54714 0.54810 0.54876 0.54904 0.55021 0.55305 0.59533 0.84134 -2.50520233e-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 D51 D52 D53 1.82570 1.82579 3.37095 1.93496 2.90999 1.82419 1.82698 1.85584 1.85053 3.29851 3.32893 1.96524 1.91449 2.83796 3.42401 3.01102 1.84783 3.43566 1.85892 1.82530 3.35504 1.82702 1.85886 1.86631 1.86377 1.82420 3.21701 1.82433 1.87697 1.82714 1.91458 1.92780 1.86704 2.02536 1.98735 1.89479 1.89922 1.78608 1.89266 1.89119 1.81561 1.83351 1.93761 1.68116 1.92211 1.94138 1.84483 1.98508 1.99660 1.83827 1.70787 1.97870 1.96213 1.73505 1.76061 1.83064 1.83742 1.85340 1.92845 2.06223 1.82926 1.87035 3.13470 3.11711 3.16581 2.97499 2.94831 3.06345 3.20506 2.97452 3.05720 3.03104 3.12358 3.10683 3.28928 3.16489 3.02713 3.10291 2.87182 3.07915 3.14824 3.25638 -2.00458 2.15071 0.10369 2.28183 0.15393 -1.89308 1.05695 -3.13569 -1.08928 -3.00460 -0.91407 1.13235 -1.12755 0.96299 3.00940 3.13538 -1.38525 1.00654 2.76909 -0.97134 0.79121 0.38934 2.43509 2.48104 -1.75639 -1.81322 0.23253 0.23381 -1.80950 -1.72189 2.51798 -2.54717 -0.69022 -0.56571 1.29125 -1.35196 0.75314 2.96790 -1.21019 -1.41572 3.10005 0.44755 -1.31987 2.51792 0.42749 -1.64618 -1.66253 2.53023 0.45656 0.66845 2.87761 2.63194 -1.44208 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00007 0.00001 -0.00006 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00007 0.00008 0.00001 0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00005 -0.00021 0.00002 -0.00027 0.00002 0.00006 0.00014 0.00005 -0.00001 0.00001 0.00001 -0.00000 -0.00008 -0.00005 0.00009 0.00006 0.00000 0.00004 0.00004 0.00000 -0.00014 0.00004 0.00003 0.00000 -0.00006 0.00002 0.00000 -0.00002 0.00007 0.00011 -0.00007 0.00000 0.00002 0.00007 -0.00003 0.00001 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00007 0.00003 -0.00010 0.00003 0.00006 0.00000 0.00000 0.00005 -0.00002 0.00002 -0.00001 -0.00002 0.00010 0.00022 0.00006 0.00018 0.00031 0.00026 0.00022 0.00019 0.00000 -0.00004 -0.00006 0.00014 0.00010 0.00007 -0.00001 -0.00003 0.00009 0.00008 -0.00010 -0.00012 -0.00023 -0.00016 -0.00008 -0.00002 0.00006 0.00012 0.00008 -0.00001 0.00006 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00003 -0.00006 -0.00005 0.00000 0.00006 -0.00003 0.00003 -0.00010 -0.00008 -0.00006 0.00002 0.00004 0.00007 -0.00008 0.00002 -0.00006 0.00004 -0.00000 -0.00000 -0.00003 -0.00001 -0.00005 -0.00001 -0.00000 0.00000 -0.00000 0.00022 -0.00003 -0.00002 0.00000 0.00005 0.00009 0.00002 0.00001 0.00004 -0.00001 -0.00001 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0.00000 -0.00011 -0.00001 0.00000 0.00001 -0.00000 0.00022 -0.00008 -0.00002 -0.00001 0.00005 0.00015 0.00010 0.00002 0.00009 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00011 -0.00000 0.00001 -0.00002 0.00009 -0.00017 -0.00007 -0.00016 0.00014 0.00005 0.00009 -0.00002 0.00009 0.00003 0.00002 -0.00000 -0.00004 -0.00006 0.00011 0.00002 0.00002 0.00008 0.00002 -0.00001 -0.00012 -0.00001 0.00003 0.00008 -0.00005 -0.00001 0.00006 0.00019 0.00024 0.00010 -0.00017 0.00001 -0.00006 0.00014 0.00000 0.00015 0.00014 0.00004 0.00007 -0.00004 -0.00016 0.00013 0.00006 0.00005 0.00013 0.00015 -0.00003 -0.00007 0.00010 -0.00005 0.00008 0.00004 -0.00008 0.00008 0.00006 -0.00005 0.00012 0.00010 0.00043 0.00040 0.00041 0.00026 0.00023 0.00024 0.00032 0.00029 0.00030 -0.00033 -0.00028 -0.00017 -0.00012 -0.00027 -0.00022 -0.00025 0.00012 -0.00015 0.00022 -0.00010 0.00027 0.00024 0.00016 0.00017 0.00009 0.00006 0.00005 0.00011 0.00009 0.00022 0.00015 0.00006 -0.00000 -0.00018 -0.00016 -0.00020 -0.00018 -0.00032 -0.00035 -0.00030 -0.00019 -0.00021 -0.00017 -0.00018 -0.00013 0.00008 0.00014 1.82570 1.82580 3.37086 1.93496 2.90988 1.82418 1.82698 1.85585 1.85052 3.29874 3.32886 1.96522 1.91448 2.83801 3.42416 3.01113 1.84785 3.43575 1.85892 1.82529 3.35506 1.82702 1.85886 1.86630 1.86376 1.82420 3.21690 1.82433 1.87698 1.82712 1.91466 1.92763 1.86697 2.02520 1.98749 1.89484 1.89930 1.78605 1.89275 1.89121 1.81563 1.83351 1.93757 1.68110 1.92222 1.94140 1.84485 1.98516 1.99662 1.83827 1.70775 1.97869 1.96216 1.73513 1.76055 1.83063 1.83748 1.85359 1.92869 2.06233 1.82909 1.87036 3.13464 3.11725 3.16581 2.97514 2.94845 3.06349 3.20513 2.97449 3.05703 3.03117 3.12364 3.10689 3.28941 3.16503 3.02710 3.10284 2.87193 3.07909 3.14832 3.25642 -2.00466 2.15079 0.10376 2.28178 0.15405 -1.89298 1.05738 -3.13529 -1.08887 -3.00435 -0.91383 1.13259 -1.12723 0.96328 3.00970 3.13505 -1.38553 1.00637 2.76897 -0.97161 0.79099 0.38909 2.43521 2.48089 -1.75617 -1.81333 0.23280 0.23405 -1.80935 -1.72171 2.51807 -2.54710 -0.69017 -0.56560 1.29134 -1.35175 0.75329 2.96796 -1.21019 -1.41590 3.09989 0.44735 -1.32005 2.51759 0.42714 -1.64648 -1.66272 2.53001 0.45639 0.66826 2.87748 2.63203 -1.44194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001185 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.252650e-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 7 9 9 10 11 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 8 9 15 13 17 8 11 21 23 10 12 19 17 25 14 20 16 28 17 18 20 21 23 24 27 26 27 0.9661 0.9662 1.7838 1.0239 1.5399 0.9653 0.9668 0.9821 0.9793 1.7455 1.7616 1.04 1.0131 1.5018 1.8119 1.5934 0.9778 1.8181 0.9837 0.9659 1.7754 0.9668 0.9837 0.9876 0.9863 0.9653 1.7024 0.9654 0.9933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 11 21 4 4 10 5 5 14 4 4 16 6 6 6 11 11 16 10 10 20 23 23 24 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 8 8 11 21 23 21 23 23 10 12 12 14 20 20 16 28 28 11 16 18 16 18 18 20 21 21 24 27 27 26 27 27 104.6874 109.6971 110.4548 106.9735 116.0447 113.867 108.5634 108.8171 102.3346 108.4415 108.357 104.0268 105.0524 111.017 96.3234 110.1289 111.2326 105.7012 113.7369 114.3967 105.3252 97.8537 113.3711 112.4216 99.4112 100.8752 104.8881 105.2767 106.192 110.4919 118.1572 104.809 107.1634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 9 7 9 15 13 7 7 22 9 1 9 7 9 15 13 7 7 4 8 10 11 12 16 20 21 23 27 4 8 10 11 12 16 20 21 23 15 7 19 17 25 17 19 19 22 25 15 7 19 17 25 17 19 19 22 1 24 6 4 1 5 1 4 4 4 1 24 6 4 1 5 1 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.6052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.597 181.3874 170.4544 168.9257 175.5229 183.6362 170.4275 175.1644 173.666 178.9678 178.0084 188.4618 181.3346 173.4418 177.7839 164.5433 176.4221 180.3809 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 D51 D52 2 2 2 3 3 3 8 8 8 21 21 21 23 23 23 8 8 11 11 23 23 8 8 11 11 21 21 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 4 28 28 28 23 23 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 17 17 17 17 17 17 25 25 25 11 21 23 11 21 23 6 16 18 6 16 18 6 16 18 10 20 10 20 10 20 24 27 24 27 24 27 16 28 16 28 20 21 20 21 26 27 26 27 10 21 10 21 6 11 18 6 11 18 12 26 12 -114.854 123.2265 5.9411 130.7391 8.8197 -108.4657 60.5589 -179.6621 -62.4111 -172.1511 -52.3721 64.8789 -64.6038 55.1752 172.4262 179.6441 -79.3692 57.6705 158.6573 -55.6538 45.333 22.3075 139.5204 142.1532 -100.6339 -103.89 13.3229 13.3966 -103.6769 -98.6569 144.2696 -145.942 -39.5464 -32.4126 73.983 -77.4618 43.1515 170.0481 -69.3387 -81.1147 177.6195 25.6427 -75.623 144.2659 24.4933 -94.3192 -95.2559 144.9715 26.159 38.2991 164.8749 150.7992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0247737611 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:-3.6696,-2.0576,.0475;-3.9092,-2.2253,-.8696;-4.2204,-1.31,.3017;2.2043,.328,.8597;-.8652,3.9259,-.2204;.8173,-3.5905,1.0202;-1.1398,-1.0764,.0351;-2.0518,-1.4472,.0385;1.7843,1.2599,.7376;.7957,1.2261,1.0915;-.5734,-1.7289,.4901;1.6806,1.4442,-.2614;-1.141,3.0816,-.5909;-.3735,2.7839,-1.1033;2.8122,-1.035,1.0389;2.0772,-1.6716,1.1783;.677,-2.704,1.3713;.4515,-2.8351,2.299;-.6308,1.2117,1.3776;-.9368,1.9102,.7563;-.911,.3668,.9498;-.0078,-.5049,-2.3766;-.4463,-.7501,-1.5305;-.7292,-.2537,-2.962;1.2324,1.7313,-1.7054;1.9458,1.9249,-2.3228;.7993,.8915,-2.0207;3.3128,-1.0406,1.8617; 0.000000 0.962623 0.000000 0.962719 1.518655 0.000000 6.391640 6.847208 6.653595 0.000000 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4.565103 4.217800 4.615030 3.118252 3.675011 3.508687 0.963061 0.000000 5.739857 5.762768 5.952900 3.253902 3.901137 5.416224 3.443704 4.223560 2.951938 3.130092 3.880008 2.043785 3.256637 2.408013 4.138145 4.293711 4.944482 5.715611 3.700832 3.429768 3.467582 1.651680 2.118194 2.129338 0.996137 1.572780 0.000000 7.285600 7.811627 7.697749 2.026300 6.815923 3.665789 4.812894 5.680513 2.982002 3.473771 4.178247 3.653255 6.545534 6.083324 0.963110 1.546576 3.155107 3.405717 4.567257 5.290393 4.544513 5.410798 5.071767 6.342349 4.973511 5.307816 5.012328 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 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3.89067 3.89434 3.91063 3.92574 3.92863 3.95693 3.96098 3.97293 4.95948 4.97809 4.98220 5.00529 5.00907 5.02626 5.03794 5.07649 5.16896 5.35240 5.38054 5.39228 5.39672 5.41371 5.42504 5.47377 5.52657 5.59272 5.60299 5.65340 5.65705 5.67508 5.67848 5.70090 5.74202 5.75774 5.79850 49.86225 49.86448 49.87202 49.87853 49.89634 49.91625 49.94109 49.95028 49.98337 1-A. -2.9370 2.3840 1.0544 3.9270 -23.6666 -22.6069 -56.7711 -4.3392 0.9147 -10.6998 10.6816 11.7413 -22.4229 -4.3392 0.9147 -10.6998 5.1046 70.2295 13.1322 -74.4922 -24.0977 20.3501 5.4321 -15.6546 -20.4517 10.9832 -1214.4668 -856.2104 -562.1235 -45.4638 -11.4794 40.2928 -108.0551 27.7274 -40.6459 -143.5675 -216.8020 -207.5245 13.4477 -41.0060 -23.1002 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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4.670931 5.217469 5.321580 3.539565 7.217056 0.966798 2.782179 3.295461 4.291611 4.091702 1.811906 4.704096 6.499620 6.209327 2.756734 1.775412 0.000000 4.889897 5.557745 5.462801 4.018476 7.639774 1.537375 3.306959 3.692814 4.737004 4.446032 2.368028 5.294893 6.972458 6.778103 3.265686 2.322979 0.966818 0.000000 4.726064 5.310728 4.654738 3.047981 3.268969 5.186327 2.723116 3.320528 2.534864 1.501783 3.156413 2.872596 2.779985 2.964577 4.189791 4.064028 4.311753 4.535419 0.000000 4.938306 5.394162 4.783490 3.528911 2.344372 5.905040 3.123422 3.648539 2.820574 1.925115 3.755816 2.857525 1.818072 2.157116 4.810360 4.775903 5.086845 5.406102 0.983666 0.000000 3.849405 4.424447 3.902744 3.131690 3.850604 4.447680 1.745497 2.348730 2.874130 1.946892 2.256994 3.098886 3.160045 3.254028 4.006878 3.692719 3.638773 3.941619 0.987609 1.562747 0.000000 4.643466 4.526324 5.146801 3.950295 4.974963 4.595096 2.745592 3.291259 3.985811 3.925072 3.189402 3.361868 4.097925 3.515886 4.349085 4.205343 4.376085 5.245154 4.140631 4.017099 3.526719 0.000000 3.817596 3.844792 4.326326 3.683284 4.886128 3.979935 1.761595 2.338301 3.755301 3.487747 2.274860 3.349260 3.973201 3.563264 4.066475 3.752980 3.669154 4.471372 3.482861 3.506913 2.731974 0.986262 0.000000 4.529763 4.236517 4.980777 4.846375 5.071871 5.302297 3.179239 3.485693 4.778385 4.623737 3.777930 4.101245 4.167412 3.687918 5.306798 5.126785 5.129496 5.970000 4.620559 4.352137 3.995392 0.965324 1.551213 0.000000 6.512620 6.608172 6.736413 3.108984 3.304368 6.097745 4.171468 4.966104 2.590877 2.893765 4.609006 1.593365 2.820130 1.865548 4.232148 4.613609 5.567804 6.293998 3.659533 3.268728 3.715847 2.687912 3.062637 3.175713 0.000000 7.354031 7.384100 7.613715 3.658395 3.907385 6.692922 5.030098 5.823756 3.221546 3.715416 5.412622 2.218683 3.555392 2.577855 4.656164 5.151790 6.236674 7.004627 4.598494 4.198707 4.670259 3.186618 3.758562 3.616134 0.965395 0.000000 5.811490 5.832663 6.128260 3.255910 3.833498 5.493073 3.554580 4.300967 2.972729 3.136992 4.010184 2.081917 3.141101 2.296336 4.126362 4.335237 5.061550 5.858821 3.715502 3.408111 3.505698 1.702371 2.192527 2.231704 0.993251 1.576217 0.000000 7.368575 7.887900 7.848174 2.093227 6.999456 3.717202 4.790411 5.676401 3.054858 3.572581 4.171337 3.683108 6.593114 6.067500 0.965906 1.553993 3.198879 3.475627 4.723186 5.413285 4.650547 5.312988 5.005893 6.269489 5.016744 5.400826 5.013875 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 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 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= 1.78D-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 -1.15551778e+00 9.37933499e-01 4.14829019e-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 0.001120433 -0.001429130 0.001518852 -0.000774695 -0.001636951 -0.003789123 -0.002496144 0.002693092 0.002023814 -0.000854451 0.002479197 -0.000491668 0.000147693 0.003635674 0.001175472 0.000423967 -0.002712437 -0.001475785 0.000158825 0.000762735 -0.000430764 0.000303750 -0.000244318 0.000110487 -0.000062604 0.000175555 0.000721888 0.002679640 -0.000063461 -0.001079916 0.001687437 -0.001276588 0.001160421 0.000544851 0.000001054 0.001807024 -0.002568802 -0.001353567 0.000411556 0.004100202 -0.002260498 -0.002479153 0.001143548 -0.000527897 -0.001864556 -0.001820312 -0.001577012 0.000269650 0.000005113 0.001735112 -0.001832129 -0.000853388 -0.000017413 0.003222289 -0.002192027 0.000736820 0.002047420 -0.000550704 0.000714605 -0.000262663 -0.000542000 -0.001064833 -0.000648555 0.001890538 -0.001123406 -0.000733196 -0.001301021 -0.000775960 0.002507878 -0.002212377 0.000349252 -0.002632290 -0.002270011 0.001850051 0.000386110 0.001629763 0.000872737 -0.001660050 0.000291831 0.000220016 -0.000337187 0.002370944 -0.000162430 0.002354173 0.004100202 0.001622456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.765667544400 -688.765668136899 -0.000000592499 -688.765668139224 -0.000000002325 -688.765668143385 -0.000000004161 -688.765668143497 -0.000000000112 -688.765668143 5 6.863479145827e+02 -2.814870171225e+03 8.397635481434e+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) PT15879.400S Tue Aug 1 12:28:01 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 -0.639517 0.324199 0.323262 0.527369 0.312310 0.331159 -0.887877 0.509011 -0.671728 0.445767 0.420785 0.477744 -0.666307 0.363968 -0.760114 0.463089 -0.635040 0.321548 -0.704002 0.383082 0.383943 -0.723818 0.412949 0.314683 -0.779221 0.359508 0.456625 0.336623 1.00000 -19.17512 -19.15137 -19.14062 -19.13972 -19.13954 -19.12863 -19.12723 -19.12617 -19.12422 -1.08040 -1.04135 -1.03177 -1.02907 -1.02404 -1.02042 -1.01678 -1.00630 -1.00107 -0.57950 -0.56525 -0.55148 -0.55088 -0.54863 -0.54164 -0.54128 -0.53546 -0.53356 -0.53111 -0.44714 -0.44234 -0.42971 -0.41898 -0.41209 -0.40152 -0.39941 -0.39307 -0.37760 -0.34421 -0.34230 -0.33949 -0.33615 -0.33271 -0.33038 -0.32546 -0.32352 -0.00065 0.02777 0.03082 0.05309 0.05919 0.07255 0.08280 0.09766 0.10198 0.11598 0.11819 0.12293 0.12696 0.13075 0.13355 0.14349 0.14791 0.15548 0.16371 0.16893 0.16978 0.18002 0.18064 0.19159 0.19799 0.19998 0.20537 0.21450 0.21655 0.22856 0.23309 0.23659 0.24394 0.24920 0.26119 0.26401 0.26785 0.27525 0.28112 0.28436 0.28964 0.29229 0.29507 0.30595 0.30777 0.32280 0.33091 0.35953 0.37269 0.37898 0.40051 0.43863 0.45405 0.45711 0.47326 0.48409 0.49743 0.50287 0.50616 0.51940 0.52584 0.52972 0.54857 0.56296 0.58213 0.59300 0.59700 0.60834 0.62453 0.63801 0.65636 0.66848 0.68401 0.69654 0.91382 0.92469 0.93010 0.94349 0.94487 0.95838 0.96398 0.97161 0.98175 0.99828 1.01566 1.02035 1.02628 1.03553 1.04674 1.05059 1.05779 1.07045 1.07568 1.08915 1.09273 1.10354 1.10904 1.12276 1.12947 1.13834 1.15028 1.18868 1.22612 1.24050 1.24883 1.26159 1.27381 1.27941 1.29343 1.29621 1.30040 1.31242 1.31774 1.32739 1.34439 1.35078 1.36446 1.37831 1.38650 1.41421 1.43134 1.45623 1.46758 1.46849 1.50233 1.51692 1.54044 1.55505 1.56461 1.57017 1.58964 1.59400 1.61813 1.63589 1.64225 1.65588 1.67241 1.68288 1.69652 1.70885 1.73822 1.74647 1.77463 1.78541 1.85782 1.87166 1.88620 1.96683 1.96977 2.01504 2.02350 2.02873 2.04337 2.08295 2.09382 2.18337 2.21446 2.22272 2.25497 2.26572 2.28032 2.31132 2.32720 2.35438 2.37128 2.41206 2.46878 2.53801 2.55306 2.56014 2.56329 2.58020 2.59814 2.60579 2.62018 2.68915 2.70683 2.72598 2.73595 2.75574 2.76124 2.79698 2.81383 2.86189 2.88486 2.92419 3.08103 3.08611 3.08819 3.09748 3.09893 3.10525 3.10683 3.11675 3.12588 3.13517 3.14121 3.14883 3.16157 3.17615 3.18913 3.19829 3.27136 3.28060 3.29059 3.29443 3.30512 3.30929 3.32053 3.33240 3.33767 3.35599 3.49885 3.65689 3.66772 3.67360 3.68674 3.70713 3.71273 3.74855 3.75161 3.85995 3.86343 3.88281 3.88455 3.90523 3.91401 3.91839 3.94327 3.94834 3.96113 4.95953 4.97276 4.97578 5.00055 5.01089 5.02487 5.03264 5.07206 5.15107 5.35574 5.36876 5.37950 5.39986 5.41111 5.42522 5.46464 5.51613 5.58848 5.59477 5.64597 5.65193 5.65814 5.67293 5.69189 5.70353 5.73543 5.75245 49.85365 49.85965 49.86683 49.87305 49.89519 49.90838 49.93316 49.94123 49.97347 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 -0.644787 0.323935 0.323487 0.521602 0.319174 0.330260 -0.883398 0.493976 -0.627164 0.451557 0.426983 0.463259 -0.702474 0.381854 -0.761739 0.457042 -0.640206 0.325456 -0.723648 0.385408 0.393558 -0.730743 0.414714 0.318488 -0.758733 0.362831 0.439735 0.339572 1.00000 -1.16234525e+00 9.92167215e-01 6.04855271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9544 2.5218 1.5374 4.1775 -19.0202 -21.2654 -56.4949 -4.0786 2.4933 -10.3256 13.2400 10.9948 -24.2347 -4.0786 2.4933 -10.3256 10.8910 55.7323 21.8420 -83.8922 -14.5449 18.5483 2.7387 -16.4880 -19.3969 13.1505 -1178.9100 -783.8994 -535.9082 -105.9249 7.0483 83.5716 -93.3255 34.8364 -49.1278 -137.1371 -216.9261 -214.3300 22.9633 -30.6821 -15.6427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7656681 8.539E-9 7.962E-6 2.2177065,4.8024473,-7.0201538,4.448677,9.2478421,-13.1072808 C01 [X(H19O9)] 0.3449355 -1.6063068 0.0457195 0.000001549 -0.000005043 -0.000007968 -0.000000939 -0.000000240 0.000004703 0.000006664 -0.000005839 -0.000009164 0.000008266 0.000015132 0.000002515 -0.000004918 -0.000012335 -0.000001990 0.000002652 0.000005058 0.000005126 0.000003549 0.000001052 -0.000025137 0.000004761 -0.000005862 0.000011146 -0.000009424 -0.000023075 0.000009601 -0.000000026 0.000003368 0.000004163 -0.000011972 -0.000002682 0.000002577 -0.000003479 -0.000000802 -0.000001769 -0.000003834 0.000009362 0.000001987 0.000003051 0.000001104 0.000001042 -0.000005509 -0.000009711 0.000007828 0.000010660 0.000013322 -0.000002650 -0.000001081 -0.000012389 0.000002207 0.000001080 -0.000000550 -0.000007950 0.000009170 0.000005608 0.000002743 -0.000008923 -0.000006995 -0.000003204 0.000000521 0.000011142 0.000000252 -0.000017505 0.000017645 0.000011798 0.000007186 -0.000005722 -0.000008083 0.000011500 -0.000006294 0.000002078 -0.000007249 0.000002127 -0.000006964 -0.000001112 -0.000000392 0.000007095 0.000011911 0.000004266 0.000002871 -0.000006548 0.000008745 -0.000004855 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:-3.7176,-2.0678,.009;-3.9632,-2.2031,-.9155;-4.3359,-1.399,.3313;2.1864,.3623,.881;-.8649,4.0131,-.4038;.8036,-3.6709,.9416;-1.1303,-1.1001,.1376;-2.0415,-1.4647,.1038;1.7857,1.2991,.7795;.8008,1.2735,1.1125;-.5701,-1.771,.5793;1.7054,1.5065,-.2089;-1.0573,3.1082,-.6795;-.2442,2.801,-1.1276;2.7837,-1.0516,1.0048;2.0691,-1.708,1.1663;.6905,-2.8089,1.3646;.5038,-3.0025,2.2932;-.6769,1.2803,1.3802;-.9554,1.9621,.7281;-.9433,.4192,.9765;.0009,-.5071,-2.2928;-.4465,-.7422,-1.4459;-.7123,-.3816,-2.931;1.2288,1.8091,-1.6989;1.898,2.0526,-2.3507;.8121,.9625,-2.0091;3.3749,-1.1161,1.7659; Gaussian 16 GINC-CIBELES2-007 LAMSABHI Optimization basicity/ CONF181 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:-3.7176,-2.0678,.009;-3.9632,-2.2031,-.9155;-4.3359,-1.399,.3313;2.1864,.3623,.881;-.8649,4.0131,-.4038;.8036,-3.6709,.9416;-1.1303,-1.1001,.1376;-2.0415,-1.4647,.1038;1.7857,1.2991,.7795;.8008,1.2735,1.1125;-.5701,-1.771,.5793;1.7054,1.5065,-.2089;-1.0573,3.1082,-.6795;-.2442,2.801,-1.1276;2.7837,-1.0516,1.0048;2.0691,-1.708,1.1663;.6905,-2.8089,1.3646;.5038,-3.0025,2.2932;-.6769,1.2803,1.3802;-.9554,1.9621,.7281;-.9433,.4192,.9765;.0009,-.5071,-2.2928;-.4465,-.7422,-1.4459;-.7123,-.3816,-2.931;1.2288,1.8091,-1.6989;1.898,2.0526,-2.3507;.8121,.9625,-2.0091;3.3749,-1.1161,1.7659; Optimization basicity/ CONF181 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/CONF181/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 7 9 9 10 11 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 8 9 15 13 17 8 11 21 23 10 12 19 17 25 14 20 16 28 17 18 20 21 23 24 27 26 27 0.9661 0.9662 1.7838 1.0239 1.5399 0.9653 0.9668 0.9821 0.9793 1.7455 1.7616 1.04 1.0131 1.5018 1.8119 1.5934 0.9778 1.8181 0.9837 0.9659 1.7754 0.9668 0.9837 0.9876 0.9863 0.9653 1.7024 0.9654 0.9933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 11 11 21 4 4 10 5 5 14 4 4 16 6 6 6 11 11 16 10 10 20 23 23 24 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 8 8 11 21 23 21 23 23 10 12 12 14 20 20 16 28 28 11 16 18 16 18 18 20 21 21 24 27 27 26 27 27 104.6874 109.6971 110.4548 106.9735 116.0447 113.867 108.5634 108.8171 102.3346 108.4415 108.357 104.0268 105.0524 111.017 96.3234 110.1289 111.2326 105.7012 113.7369 114.3967 105.3252 97.8537 113.3711 112.4216 99.4112 100.8752 104.8881 105.2767 106.192 110.4919 118.1572 104.809 107.1634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 9 7 9 15 13 7 7 22 9 1 9 7 9 15 13 7 7 22 4 8 10 11 12 16 20 21 23 27 4 8 10 11 12 16 20 21 23 27 15 7 19 17 25 17 19 19 22 25 15 7 19 17 25 17 19 19 22 25 1 24 6 4 1 5 1 4 4 4 1 24 6 4 1 5 1 4 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.6052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.597 181.3874 170.4544 168.9257 175.5229 183.6362 170.4275 175.1644 173.666 178.9678 178.0084 188.4618 181.3346 173.4418 177.7839 164.5433 176.4221 180.3809 186.5768 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 D51 D52 D53 2 2 2 3 3 3 8 8 8 21 21 21 23 23 23 8 8 11 11 23 23 8 8 11 11 21 21 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 4 28 28 28 23 23 24 24 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 17 17 17 17 17 17 25 25 25 25 11 21 23 11 21 23 6 16 18 6 16 18 6 16 18 10 20 10 20 10 20 24 27 24 27 24 27 16 28 16 28 20 21 20 21 26 27 26 27 10 21 10 21 6 11 18 6 11 18 12 26 12 26 -114.854 123.2265 5.9411 130.7391 8.8197 -108.4657 60.5589 -179.6621 -62.4111 -172.1511 -52.3721 64.8789 -64.6038 55.1752 172.4262 179.6441 -79.3692 57.6705 158.6573 -55.6538 45.333 22.3075 139.5204 142.1532 -100.6339 -103.89 13.3229 13.3966 -103.6769 -98.6569 144.2696 -145.942 -39.5464 -32.4126 73.983 -77.4618 43.1515 170.0481 -69.3387 -81.1147 177.6195 25.6427 -75.623 144.2659 24.4933 -94.3192 -95.2559 144.9715 26.159 38.2991 164.8749 150.7992 -82.625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00057 0.00062 0.00142 0.00197 0.00213 0.00230 0.00257 0.00316 0.00341 0.00394 0.00445 0.00459 0.00517 0.00525 0.00708 0.00745 0.00776 0.00837 0.00876 0.00917 0.00990 0.01131 0.01179 0.01232 0.01299 0.01361 0.01411 0.01426 0.01533 0.01601 0.01624 0.01729 0.01814 0.01887 0.01914 0.01996 0.02022 0.02224 0.02293 0.02462 0.02607 0.02743 0.03102 0.03357 0.03435 0.04179 0.04607 0.04857 0.05376 0.05659 0.06457 0.06589 0.06846 0.07195 0.07463 0.08550 0.12155 0.27631 0.34595 0.36403 0.37373 0.41424 0.43594 0.44485 0.45362 0.46087 0.46535 0.46736 0.50494 0.52016 0.52293 0.52356 0.52446 0.52579 0.52654 0.52659 0.52793 Angle between quadratic step and forces= 70.26 degrees. 1 2 0.00097761 0.00000080 0.00000060 0.00000017 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 D51 D52 D53 1.82570 1.82579 3.37095 1.93496 2.90999 1.82419 1.82698 1.85584 1.85053 3.29851 3.32893 1.96524 1.91449 2.83796 3.42401 3.01102 1.84783 3.43566 1.85892 1.82530 3.35504 1.82702 1.85886 1.86631 1.86377 1.82420 3.21701 1.82433 1.87697 1.82714 1.91458 1.92780 1.86704 2.02536 1.98735 1.89479 1.89922 1.78608 1.89266 1.89119 1.81561 1.83351 1.93761 1.68116 1.92211 1.94138 1.84483 1.98508 1.99660 1.83827 1.70787 1.97870 1.96213 1.73505 1.76061 1.83064 1.83742 1.85340 1.92845 2.06223 1.82926 1.87035 3.13470 3.11711 3.16581 2.97499 2.94831 3.06345 3.20506 2.97452 3.05720 3.03104 3.12358 3.10683 3.28928 3.16489 3.02713 3.10291 2.87182 3.07915 3.14824 3.25638 -2.00458 2.15071 0.10369 2.28183 0.15393 -1.89308 1.05695 -3.13569 -1.08928 -3.00460 -0.91407 1.13235 -1.12755 0.96299 3.00940 3.13538 -1.38525 1.00654 2.76909 -0.97134 0.79121 0.38934 2.43509 2.48104 -1.75639 -1.81322 0.23253 0.23381 -1.80950 -1.72189 2.51798 -2.54717 -0.69022 -0.56571 1.29125 -1.35196 0.75314 2.96790 -1.21019 -1.41572 3.10005 0.44755 -1.31987 2.51792 0.42749 -1.64618 -1.66253 2.53023 0.45656 0.66845 2.87761 2.63194 -1.44208 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00070 -0.00023 0.00001 0.00001 -0.00018 0.00035 0.00000 -0.00000 -0.00012 -0.00004 -0.00002 0.00039 -0.00001 0.00001 -0.00005 -0.00003 -0.00003 -0.00026 -0.00001 -0.00001 -0.00003 0.00033 -0.00084 -0.00019 -0.00060 0.00124 -0.00016 0.00053 -0.00080 0.00018 0.00004 -0.00002 0.00000 -0.00029 -0.00001 -0.00004 -0.00036 0.00002 0.00041 -0.00017 -0.00002 -0.00007 -0.00019 0.00004 0.00028 0.00005 -0.00005 0.00011 0.00104 0.00095 -0.00023 -0.00034 0.00002 -0.00010 0.00024 0.00011 0.00013 0.00015 0.00013 0.00041 0.00013 -0.00026 0.00002 0.00002 -0.00011 0.00018 0.00010 -0.00003 -0.00009 0.00029 -0.00001 0.00017 0.00024 0.00053 0.00141 0.00193 0.00082 0.00170 0.00222 0.00125 0.00116 0.00113 0.00026 0.00018 0.00015 -0.00049 -0.00057 -0.00060 -0.00125 -0.00092 -0.00041 -0.00009 -0.00064 -0.00031 -0.00162 -0.00003 -0.00060 0.00099 -0.00100 0.00060 -0.00038 -0.00014 -0.00044 -0.00020 0.00043 0.00043 0.00050 0.00049 0.00093 0.00052 0.00068 0.00026 -0.00056 -0.00071 -0.00058 -0.00072 0.00062 0.00024 0.00046 0.00022 -0.00016 0.00006 -0.00055 -0.00099 0.00048 0.00004 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00070 -0.00023 0.00001 0.00001 -0.00018 0.00035 0.00000 -0.00000 -0.00012 -0.00004 -0.00002 0.00039 -0.00001 0.00001 -0.00005 -0.00003 -0.00003 -0.00026 -0.00001 -0.00001 -0.00003 0.00033 -0.00084 -0.00019 -0.00060 0.00124 -0.00016 0.00053 -0.00080 0.00018 0.00004 -0.00002 0.00000 -0.00028 -0.00001 -0.00004 -0.00036 0.00002 0.00041 -0.00017 -0.00002 -0.00007 -0.00019 0.00004 0.00028 0.00005 -0.00005 0.00011 0.00104 0.00095 -0.00023 -0.00034 0.00002 -0.00010 0.00024 0.00011 0.00013 0.00015 0.00013 0.00041 0.00013 -0.00026 0.00002 0.00002 -0.00011 0.00018 0.00010 -0.00003 -0.00009 0.00029 -0.00001 0.00017 0.00024 0.00053 0.00141 0.00193 0.00082 0.00170 0.00222 0.00124 0.00116 0.00113 0.00026 0.00018 0.00015 -0.00049 -0.00057 -0.00060 -0.00125 -0.00092 -0.00041 -0.00009 -0.00063 -0.00031 -0.00162 -0.00003 -0.00060 0.00099 -0.00100 0.00060 -0.00038 -0.00014 -0.00044 -0.00020 0.00043 0.00043 0.00050 0.00049 0.00093 0.00052 0.00068 0.00026 -0.00056 -0.00071 -0.00058 -0.00072 0.00062 0.00024 0.00046 0.00022 -0.00016 0.00006 -0.00055 -0.00099 0.00048 0.00004 1.82568 1.82578 3.37094 1.93491 2.90999 1.82417 1.82697 1.85584 1.85051 3.29922 3.32870 1.96525 1.91451 2.83778 3.42435 3.01103 1.84783 3.43553 1.85887 1.82528 3.35543 1.82701 1.85887 1.86627 1.86373 1.82417 3.21676 1.82432 1.87696 1.82711 1.91491 1.92696 1.86685 2.02477 1.98860 1.89463 1.89975 1.78527 1.89284 1.89123 1.81559 1.83351 1.93733 1.68116 1.92207 1.94102 1.84485 1.98549 1.99643 1.83825 1.70780 1.97851 1.96216 1.73534 1.76066 1.83059 1.83753 1.85444 1.92939 2.06200 1.82892 1.87037 3.13460 3.11735 3.16592 2.97512 2.94846 3.06358 3.20546 2.97465 3.05694 3.03107 3.12360 3.10673 3.28946 3.16499 3.02710 3.10282 2.87211 3.07914 3.14841 3.25662 -2.00405 2.15212 0.10562 2.28265 0.15563 -1.89086 1.05820 -3.13453 -1.08815 -3.00434 -0.91389 1.13250 -1.12803 0.96242 3.00880 3.13413 -1.38618 1.00613 2.76900 -0.97198 0.79090 0.38772 2.43506 2.48044 -1.75540 -1.81422 0.23312 0.23343 -1.80965 -1.72232 2.51778 -2.54674 -0.68979 -0.56521 1.29174 -1.35103 0.75365 2.96858 -1.20993 -1.41628 3.09934 0.44697 -1.32060 2.51854 0.42773 -1.64572 -1.66231 2.53007 0.45662 0.66790 2.87662 2.63243 -1.44203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.004446 0.000977 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.397136e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 600.0049545768 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) -0.0243702423 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966117 0.000000 0.966168 1.529771 0.000000 6.443838 6.901162 6.778215 0.000000 6.729488 6.964385 6.471392 4.928376 0.000000 4.886811 5.322171 5.652272 4.264080 7.977291 0.000000 2.765397 3.217340 3.225333 3.700176 5.148585 3.315916 0.000000 1.783830 2.297207 2.306542 4.670871 5.625659 3.696480 0.982069 0.000000 6.497406 6.941780 6.704796 1.023935 3.973825 5.068687 3.830261 4.768925 0.000000 5.726983 6.236619 5.842781 1.674413 3.546660 4.947341 3.211425 4.073562 1.039959 0.000000 3.212473 3.732830 3.792195 3.498621 5.874422 2.372339 0.979256 1.576355 3.874985 3.381236 0.000000 6.498626 6.811255 6.725379 1.651734 3.595504 5.379738 3.867189 4.792174 1.013105 1.618217 4.067054 0.000000 5.860287 6.058915 5.664467 4.527259 0.965318 7.214339 4.287498 4.742750 3.672019 3.166958 5.062447 3.227903 0.000000 6.087844 6.238347 6.042366 3.986138 1.542164 6.874930 4.195743 4.789855 3.164351 2.905708 4.891086 2.514138 0.977832 0.000000 6.655208 7.108766 7.159824 1.539899 6.399016 3.284135 4.009209 4.926001 2.563719 3.057716 3.456438 3.029759 5.907102 5.343971 0.000000 5.912286 6.400616 6.466589 2.093210 6.618520 2.346223 3.415250 4.252709 3.045149 3.240549 2.704481 3.515169 6.031366 5.562816 0.983697 0.000000 4.670931 5.217469 5.321580 3.539565 7.217056 0.966798 2.782179 3.295461 4.291611 4.091702 1.811906 4.704096 6.499620 6.209327 2.756734 1.775412 0.000000 4.889897 5.557745 5.462801 4.018476 7.639774 1.537375 3.306959 3.692814 4.737004 4.446032 2.368028 5.294893 6.972458 6.778103 3.265686 2.322979 0.966818 0.000000 4.726064 5.310728 4.654738 3.047981 3.268969 5.186327 2.723116 3.320528 2.534864 1.501783 3.156413 2.872596 2.779985 2.964577 4.189791 4.064028 4.311753 4.535419 0.000000 4.938306 5.394162 4.783490 3.528911 2.344372 5.905040 3.123422 3.648539 2.820574 1.925115 3.755816 2.857525 1.818072 2.157116 4.810360 4.775903 5.086845 5.406102 0.983666 0.000000 3.849405 4.424447 3.902744 3.131690 3.850604 4.447680 1.745497 2.348730 2.874130 1.946892 2.256994 3.098886 3.160045 3.254028 4.006878 3.692719 3.638773 3.941619 0.987609 1.562747 0.000000 4.643466 4.526324 5.146801 3.950295 4.974963 4.595096 2.745592 3.291259 3.985811 3.925072 3.189402 3.361868 4.097925 3.515886 4.349085 4.205343 4.376085 5.245154 4.140631 4.017099 3.526719 0.000000 3.817596 3.844792 4.326326 3.683284 4.886128 3.979935 1.761595 2.338301 3.755301 3.487747 2.274860 3.349260 3.973201 3.563264 4.066475 3.752980 3.669154 4.471372 3.482861 3.506913 2.731974 0.986262 0.000000 4.529763 4.236517 4.980777 4.846375 5.071871 5.302297 3.179239 3.485693 4.778385 4.623737 3.777930 4.101245 4.167412 3.687918 5.306798 5.126785 5.129496 5.970000 4.620559 4.352137 3.995392 0.965324 1.551213 0.000000 6.512620 6.608172 6.736413 3.108984 3.304368 6.097745 4.171468 4.966104 2.590877 2.893765 4.609006 1.593365 2.820130 1.865548 4.232148 4.613609 5.567804 6.293998 3.659533 3.268728 3.715847 2.687912 3.062637 3.175713 0.000000 7.354031 7.384100 7.613715 3.658395 3.907385 6.692922 5.030098 5.823756 3.221546 3.715416 5.412622 2.218683 3.555392 2.577855 4.656164 5.151790 6.236674 7.004627 4.598494 4.198707 4.670259 3.186618 3.758562 3.616134 0.965395 0.000000 5.811490 5.832663 6.128260 3.255910 3.833498 5.493073 3.554580 4.300967 2.972729 3.136992 4.010184 2.081917 3.141101 2.296336 4.126362 4.335237 5.061550 5.858821 3.715502 3.408111 3.505698 1.702371 2.192527 2.231704 0.993251 1.576217 0.000000 7.368575 7.887900 7.848174 2.093227 6.999456 3.717202 4.790411 5.676401 3.054858 3.572581 4.171337 3.683108 6.593114 6.067500 0.965906 1.553993 3.198879 3.475627 4.723186 5.413285 4.650547 5.312988 5.005893 6.269489 5.016744 5.400826 5.013875 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:-3.633,-2.1528,-.1378;-3.6967,-2.6426,.6926;-3.4627,-2.8277,-.8078;1.3064,1.9747,-.4372;2.9884,-2.5843,-1.2591;-2.778,2.5992,.6164;-1.5006,-.3971,-.0047;-2.2735,-1.0009,-.0536;1.8942,1.2042,-.7677;1.294,.5313,-1.2859;-1.8493,.5172,-.0402;2.2138,.6786,.0374;2.1891,-2.4558,-.7333;2.4451,-1.8239,-.0324;.4209,3.1205,.0866;-.529,2.877,.0086;-2.2024,2.2935,-.0977;-2.6387,2.5716,-.9144;.4754,-.5845,-1.869;1.0209,-1.3511,-1.582;-.3017,-.5837,-1.2596;.0492,-.6344,2.2493;-.5424,-.5832,1.4618;-.0975,-1.5132,2.6208;2.5012,-.4013,1.1731;3.1784,-.201,1.8314;1.6395,-.495,1.6582;.5307,3.9188,-.4459; 0.6951799 0.5906284 0.4293316 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= 1.78D-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 -688.765668143499 -688.765668143 1 6.863478960996e+02 -2.814870170188e+03 8.397635655897e+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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. 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= 3.61D+01 1.31D+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= 1.06D+00 1.93D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.76D-03 1.27D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.59D-05 4.15D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.64D-08 2.09D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.03D-11 6.06D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.42D-14 2.40D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 4.18D-17 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.216 -0.799 96.276 0.883 0.871 91.785 90.221 -0.609 89.351 0.596 0.450 86.927 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4476.200S Tue Aug 1 12:37:24 2023 -19.17512 -19.15137 -19.14062 -19.13972 -19.13954 -19.12863 -19.12723 -19.12617 -19.12422 -1.08040 -1.04135 -1.03177 -1.02907 -1.02404 -1.02042 -1.01678 -1.00630 -1.00107 -0.57950 -0.56525 -0.55148 -0.55088 -0.54863 -0.54164 -0.54128 -0.53546 -0.53356 -0.53111 -0.44714 -0.44234 -0.42971 -0.41898 -0.41209 -0.40152 -0.39941 -0.39307 -0.37760 -0.34421 -0.34230 -0.33949 -0.33615 -0.33271 -0.33038 -0.32546 -0.32352 -0.00065 0.02777 0.03082 0.05309 0.05919 0.07255 0.08280 0.09766 0.10198 0.11598 0.11819 0.12293 0.12696 0.13075 0.13355 0.14349 0.14791 0.15548 0.16371 0.16893 0.16978 0.18002 0.18064 0.19159 0.19799 0.19998 0.20537 0.21450 0.21655 0.22856 0.23309 0.23659 0.24394 0.24920 0.26119 0.26401 0.26785 0.27525 0.28112 0.28436 0.28964 0.29229 0.29507 0.30595 0.30777 0.32280 0.33091 0.35953 0.37269 0.37898 0.40051 0.43863 0.45405 0.45711 0.47326 0.48409 0.49743 0.50287 0.50616 0.51940 0.52584 0.52972 0.54857 0.56296 0.58213 0.59300 0.59700 0.60834 0.62453 0.63801 0.65636 0.66848 0.68401 0.69654 0.91382 0.92469 0.93010 0.94349 0.94487 0.95838 0.96398 0.97161 0.98175 0.99828 1.01566 1.02035 1.02628 1.03553 1.04674 1.05059 1.05779 1.07045 1.07568 1.08915 1.09273 1.10354 1.10904 1.12276 1.12947 1.13834 1.15028 1.18868 1.22612 1.24050 1.24883 1.26159 1.27381 1.27941 1.29343 1.29621 1.30040 1.31242 1.31774 1.32739 1.34439 1.35078 1.36446 1.37831 1.38650 1.41421 1.43134 1.45623 1.46758 1.46849 1.50233 1.51692 1.54044 1.55505 1.56461 1.57017 1.58964 1.59400 1.61813 1.63589 1.64225 1.65588 1.67241 1.68288 1.69652 1.70885 1.73822 1.74647 1.77463 1.78541 1.85782 1.87166 1.88620 1.96683 1.96977 2.01504 2.02350 2.02873 2.04337 2.08295 2.09382 2.18337 2.21446 2.22272 2.25497 2.26572 2.28032 2.31132 2.32720 2.35438 2.37128 2.41206 2.46878 2.53801 2.55306 2.56014 2.56329 2.58020 2.59814 2.60579 2.62018 2.68915 2.70683 2.72598 2.73595 2.75574 2.76124 2.79698 2.81383 2.86189 2.88486 2.92419 3.08103 3.08612 3.08819 3.09748 3.09893 3.10525 3.10683 3.11675 3.12588 3.13517 3.14121 3.14883 3.16157 3.17615 3.18913 3.19829 3.27136 3.28060 3.29059 3.29443 3.30512 3.30929 3.32053 3.33240 3.33767 3.35599 3.49885 3.65690 3.66772 3.67360 3.68674 3.70713 3.71273 3.74855 3.75161 3.85995 3.86343 3.88281 3.88455 3.90523 3.91401 3.91839 3.94328 3.94834 3.96113 4.95953 4.97276 4.97578 5.00055 5.01089 5.02487 5.03264 5.07207 5.15107 5.35574 5.36877 5.37950 5.39986 5.41111 5.42522 5.46464 5.51613 5.58848 5.59477 5.64597 5.65193 5.65814 5.67293 5.69189 5.70353 5.73543 5.75245 49.85365 49.85965 49.86683 49.87305 49.89519 49.90838 49.93316 49.94123 49.97347 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 -0.644787 0.323935 0.323487 0.521602 0.319174 0.330261 -0.883397 0.493976 -0.627165 0.451557 0.426983 0.463259 -0.702473 0.381854 -0.761739 0.457042 -0.640208 0.325457 -0.723647 0.385408 0.393557 -0.730741 0.414714 0.318488 -0.758733 0.362831 0.439735 0.339572 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 0.002635 0.037561 0.809254 -0.001446 0.034875 0.015510 0.055318 0.002460 0.043833 1.00000 -1.16234637e+00 9.92167853e-01 6.04855144e-01 9.72159813e+01 -7.99397973e-01 9.62758066e+01 8.83098237e-01 8.71324327e-01 9.17853436e+01 -6.8789 -0.0010 -0.0004 -0.0004 9.4398 14.3075 22.2165 30.0851 38.3024 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6566 28.9568 38.1446 43.1766 50.7563 61.7581 68.2226 78.0614 98.5221 116.3037 148.4116 152.7086 178.3061 196.2038 203.2775 213.4688 229.1788 231.0155 234.5096 252.2053 260.2146 264.2905 273.3534 289.4187 296.2175 299.4511 307.8110 311.6993 322.1675 346.5417 350.3028 409.5066 471.7565 475.0186 529.2807 585.5187 600.6645 645.5088 706.8155 728.4895 754.2942 767.2883 790.2775 800.8639 846.7235 916.3569 985.1268 1068.1431 1369.6990 1585.4299 1598.6643 1607.0997 1612.5326 1617.0556 1621.4911 1637.1423 1659.6367 1709.0549 1765.2005 2353.7013 2663.7067 2908.3126 3223.5879 3343.4135 3363.2242 3428.9744 3436.6904 3465.0105 3523.9627 3555.5834 3768.5626 3777.8674 3820.4999 3826.7074 3828.1231 3831.0011 3848.8602 3856.1148 4.9977 4.9739 5.2007 4.9375 5.0340 5.8272 4.8527 5.4154 6.3116 6.2703 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7656681 7.608E-9 7.964E-6 0.2315868 0.2549662 -688.510702 -688.5097578 -688.5872206 2.2177042,4.8024447,-7.0201488,4.4486698,9.2478377,-13.1072808 C01 [X(H19O9)] 0.3449354 -1.6063079 0.04572 -0.9450339 -0.1913397 0.0641098 -0.1866699 -0.7903828 -0.0184796 0.0610048 -0.018399 -0.7000386 0.3610777 0.0259868 -0.0677095 0.0467201 0.424108 0.0228083 -0.0351765 -0.0011979 0.3499497 0.3476306 0.0657312 -0.0144309 0.0560604 0.3875378 -0.0096157 -0.0526259 0.011194 0.4000725 0.6115623 -0.4735613 0.1141088 -0.4945622 1.3978408 -0.1911108 0.1009915 -0.1705935 0.3931278 0.3568491 -0.0868271 0.0092491 -0.0411285 0.3295864 -0.0257131 0.0222259 -0.0009517 0.4201987 0.4263686 -0.0097462 0.0049122 -0.0000679 0.3253096 0.014053 0.0068809 0.0532171 0.3975945 -1.2299871 -0.0078714 -0.0263538 -0.0246923 -1.072584 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-0.000001092 -0.000000385 0.000007084 0.000011905 0.000004209 0.000002857 -0.000006572 0.000008746 -0.000004872 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:-3.7176,-2.0678,.009;-3.9632,-2.2031,-.9155;-4.3359,-1.399,.3313;2.1864,.3623,.881;-.8649,4.0131,-.4038;.8036,-3.6709,.9416;-1.1303,-1.1001,.1376;-2.0415,-1.4647,.1038;1.7857,1.2991,.7795;.8008,1.2735,1.1125;-.5701,-1.771,.5793;1.7054,1.5065,-.2089;-1.0573,3.1082,-.6795;-.2442,2.801,-1.1276;2.7837,-1.0516,1.0048;2.0691,-1.708,1.1663;.6905,-2.8089,1.3646;.5038,-3.0025,2.2932;-.6769,1.2803,1.3802;-.9554,1.9621,.7281;-.9433,.4192,.9765;.0009,-.5071,-2.2928;-.4465,-.7422,-1.4459;-.7123,-.3816,-2.931;1.2288,1.8091,-1.6989;1.898,2.0526,-2.3507;.8121,.9625,-2.0091;3.3749,-1.1161,1.7659; 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 output=wfx 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:-3.7176,-2.0678,.009;-3.9632,-2.2031,-.9155;-4.3359,-1.399,.3313;2.1864,.3623,.881;-.8649,4.0131,-.4038;.8036,-3.6709,.9416;-1.1303,-1.1001,.1376;-2.0415,-1.4647,.1038;1.7857,1.2991,.7795;.8008,1.2735,1.1125;-.5701,-1.771,.5793;1.7054,1.5065,-.2089;-1.0573,3.1082,-.6795;-.2442,2.801,-1.1276;2.7837,-1.0516,1.0048;2.0691,-1.708,1.1663;.6905,-2.8089,1.3646;.5038,-3.0025,2.2932;-.6769,1.2803,1.3802;-.9554,1.9621,.7281;-.9433,.4192,.9765;.0009,-.5071,-2.2928;-.4465,-.7422,-1.4459;-.7123,-.3816,-2.931;1.2288,1.8091,-1.6989;1.898,2.0526,-2.3507;.8121,.9625,-2.0091;3.3749,-1.1161,1.7659; 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/ CONF181 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 45 600.0049545768 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) -0.0243702423 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966117 0.000000 0.966168 1.529771 0.000000 6.443838 6.901162 6.778215 0.000000 6.729488 6.964385 6.471392 4.928376 0.000000 4.886811 5.322171 5.652272 4.264080 7.977291 0.000000 2.765397 3.217340 3.225333 3.700176 5.148585 3.315916 0.000000 1.783830 2.297207 2.306542 4.670871 5.625659 3.696480 0.982069 0.000000 6.497406 6.941780 6.704796 1.023935 3.973825 5.068687 3.830261 4.768925 0.000000 5.726983 6.236619 5.842781 1.674413 3.546660 4.947341 3.211425 4.073562 1.039959 0.000000 3.212473 3.732830 3.792195 3.498621 5.874422 2.372339 0.979256 1.576355 3.874985 3.381236 0.000000 6.498626 6.811255 6.725379 1.651734 3.595504 5.379738 3.867189 4.792174 1.013105 1.618217 4.067054 0.000000 5.860287 6.058915 5.664467 4.527259 0.965318 7.214339 4.287498 4.742750 3.672019 3.166958 5.062447 3.227903 0.000000 6.087844 6.238347 6.042366 3.986138 1.542164 6.874930 4.195743 4.789855 3.164351 2.905708 4.891086 2.514138 0.977832 0.000000 6.655208 7.108766 7.159824 1.539899 6.399016 3.284135 4.009209 4.926001 2.563719 3.057716 3.456438 3.029759 5.907102 5.343971 0.000000 5.912286 6.400616 6.466589 2.093210 6.618520 2.346223 3.415250 4.252709 3.045149 3.240549 2.704481 3.515169 6.031366 5.562816 0.983697 0.000000 4.670931 5.217469 5.321580 3.539565 7.217056 0.966798 2.782179 3.295461 4.291611 4.091702 1.811906 4.704096 6.499620 6.209327 2.756734 1.775412 0.000000 4.889897 5.557745 5.462801 4.018476 7.639774 1.537375 3.306959 3.692814 4.737004 4.446032 2.368028 5.294893 6.972458 6.778103 3.265686 2.322979 0.966818 0.000000 4.726064 5.310728 4.654738 3.047981 3.268969 5.186327 2.723116 3.320528 2.534864 1.501783 3.156413 2.872596 2.779985 2.964577 4.189791 4.064028 4.311753 4.535419 0.000000 4.938306 5.394162 4.783490 3.528911 2.344372 5.905040 3.123422 3.648539 2.820574 1.925115 3.755816 2.857525 1.818072 2.157116 4.810360 4.775903 5.086845 5.406102 0.983666 0.000000 3.849405 4.424447 3.902744 3.131690 3.850604 4.447680 1.745497 2.348730 2.874130 1.946892 2.256994 3.098886 3.160045 3.254028 4.006878 3.692719 3.638773 3.941619 0.987609 1.562747 0.000000 4.643466 4.526324 5.146801 3.950295 4.974963 4.595096 2.745592 3.291259 3.985811 3.925072 3.189402 3.361868 4.097925 3.515886 4.349085 4.205343 4.376085 5.245154 4.140631 4.017099 3.526719 0.000000 3.817596 3.844792 4.326326 3.683284 4.886128 3.979935 1.761595 2.338301 3.755301 3.487747 2.274860 3.349260 3.973201 3.563264 4.066475 3.752980 3.669154 4.471372 3.482861 3.506913 2.731974 0.986262 0.000000 4.529763 4.236517 4.980777 4.846375 5.071871 5.302297 3.179239 3.485693 4.778385 4.623737 3.777930 4.101245 4.167412 3.687918 5.306798 5.126785 5.129496 5.970000 4.620559 4.352137 3.995392 0.965324 1.551213 0.000000 6.512620 6.608172 6.736413 3.108984 3.304368 6.097745 4.171468 4.966104 2.590877 2.893765 4.609006 1.593365 2.820130 1.865548 4.232148 4.613609 5.567804 6.293998 3.659533 3.268728 3.715847 2.687912 3.062637 3.175713 0.000000 7.354031 7.384100 7.613715 3.658395 3.907385 6.692922 5.030098 5.823756 3.221546 3.715416 5.412622 2.218683 3.555392 2.577855 4.656164 5.151790 6.236674 7.004627 4.598494 4.198707 4.670259 3.186618 3.758562 3.616134 0.965395 0.000000 5.811490 5.832663 6.128260 3.255910 3.833498 5.493073 3.554580 4.300967 2.972729 3.136992 4.010184 2.081917 3.141101 2.296336 4.126362 4.335237 5.061550 5.858821 3.715502 3.408111 3.505698 1.702371 2.192527 2.231704 0.993251 1.576217 0.000000 7.368575 7.887900 7.848174 2.093227 6.999456 3.717202 4.790411 5.676401 3.054858 3.572581 4.171337 3.683108 6.593114 6.067500 0.965906 1.553993 3.198879 3.475627 4.723186 5.413285 4.650547 5.312988 5.005893 6.269489 5.016744 5.400826 5.013875 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:-3.633,-2.1528,-.1378;-3.6967,-2.6426,.6926;-3.4627,-2.8277,-.8078;1.3064,1.9747,-.4372;2.9884,-2.5843,-1.2591;-2.778,2.5992,.6164;-1.5006,-.3971,-.0047;-2.2735,-1.0009,-.0536;1.8942,1.2042,-.7677;1.294,.5313,-1.2859;-1.8493,.5172,-.0402;2.2138,.6786,.0374;2.1891,-2.4558,-.7333;2.4451,-1.8239,-.0324;.4209,3.1205,.0866;-.529,2.877,.0086;-2.2024,2.2935,-.0977;-2.6387,2.5716,-.9144;.4754,-.5845,-1.869;1.0209,-1.3511,-1.582;-.3017,-.5837,-1.2596;.0492,-.6344,2.2493;-.5424,-.5832,1.4618;-.0975,-1.5132,2.6208;2.5012,-.4013,1.1731;3.1784,-.201,1.8314;1.6395,-.495,1.6582;.5307,3.9188,-.4459; 0.6951799 0.5906284 0.4293316 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= 1.78D-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 -688.765668143485 -688.765668143507 -0.000000000022 -688.765668144 2 6.863479078474e+02 -2.814870190584e+03 8.397635742373e+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. PT129.300S Tue Aug 1 12:37:41 2023 -19.17512 -19.15137 -19.14062 -19.13972 -19.13954 -19.12863 -19.12723 -19.12617 -19.12422 -1.08040 -1.04135 -1.03177 -1.02907 -1.02404 -1.02042 -1.01678 -1.00630 -1.00107 -0.57950 -0.56525 -0.55148 -0.55088 -0.54863 -0.54164 -0.54128 -0.53546 -0.53356 -0.53111 -0.44714 -0.44234 -0.42971 -0.41898 -0.41209 -0.40152 -0.39941 -0.39307 -0.37760 -0.34421 -0.34230 -0.33949 -0.33615 -0.33271 -0.33038 -0.32546 -0.32352 -0.00065 0.02777 0.03082 0.05309 0.05919 0.07255 0.08280 0.09766 0.10198 0.11598 0.11819 0.12293 0.12696 0.13075 0.13355 0.14349 0.14791 0.15548 0.16371 0.16893 0.16978 0.18002 0.18064 0.19159 0.19799 0.19998 0.20537 0.21450 0.21655 0.22856 0.23309 0.23659 0.24394 0.24920 0.26119 0.26401 0.26785 0.27525 0.28112 0.28436 0.28964 0.29229 0.29507 0.30595 0.30777 0.32280 0.33091 0.35953 0.37269 0.37898 0.40051 0.43863 0.45405 0.45711 0.47326 0.48409 0.49743 0.50287 0.50616 0.51940 0.52584 0.52972 0.54857 0.56296 0.58213 0.59300 0.59700 0.60834 0.62453 0.63801 0.65636 0.66848 0.68401 0.69654 0.91382 0.92469 0.93010 0.94349 0.94487 0.95838 0.96398 0.97161 0.98175 0.99828 1.01566 1.02035 1.02628 1.03553 1.04674 1.05059 1.05779 1.07045 1.07568 1.08915 1.09273 1.10354 1.10904 1.12276 1.12947 1.13834 1.15028 1.18868 1.22612 1.24050 1.24883 1.26159 1.27381 1.27941 1.29343 1.29621 1.30040 1.31242 1.31774 1.32739 1.34439 1.35078 1.36446 1.37831 1.38650 1.41421 1.43134 1.45623 1.46758 1.46849 1.50233 1.51692 1.54044 1.55505 1.56461 1.57017 1.58964 1.59400 1.61813 1.63589 1.64225 1.65588 1.67241 1.68288 1.69652 1.70885 1.73822 1.74647 1.77463 1.78541 1.85782 1.87166 1.88620 1.96683 1.96977 2.01504 2.02350 2.02873 2.04337 2.08295 2.09382 2.18337 2.21446 2.22272 2.25497 2.26572 2.28032 2.31132 2.32720 2.35438 2.37128 2.41206 2.46878 2.53801 2.55306 2.56014 2.56329 2.58020 2.59814 2.60579 2.62018 2.68915 2.70683 2.72598 2.73595 2.75574 2.76124 2.79698 2.81383 2.86189 2.88486 2.92419 3.08103 3.08611 3.08819 3.09748 3.09893 3.10525 3.10683 3.11675 3.12588 3.13517 3.14121 3.14883 3.16157 3.17615 3.18913 3.19829 3.27136 3.28060 3.29059 3.29443 3.30512 3.30929 3.32053 3.33240 3.33767 3.35599 3.49885 3.65689 3.66772 3.67360 3.68674 3.70713 3.71273 3.74855 3.75161 3.85995 3.86343 3.88281 3.88455 3.90523 3.91401 3.91839 3.94327 3.94834 3.96113 4.95953 4.97276 4.97578 5.00055 5.01089 5.02487 5.03264 5.07207 5.15107 5.35574 5.36877 5.37950 5.39986 5.41111 5.42522 5.46464 5.51613 5.58848 5.59477 5.64597 5.65193 5.65814 5.67293 5.69189 5.70353 5.73543 5.75245 49.85365 49.85965 49.86683 49.87305 49.89519 49.90838 49.93316 49.94123 49.97347 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 -0.644787 0.323935 0.323487 0.521602 0.319174 0.330260 -0.883397 0.493976 -0.627164 0.451557 0.426983 0.463259 -0.702474 0.381854 -0.761739 0.457042 -0.640207 0.325456 -0.723648 0.385408 0.393557 -0.730742 0.414714 0.318488 -0.758733 0.362831 0.439735 0.339572 1.00000 -2.9544 2.5218 1.5374 4.1775 -19.0203 -21.2654 -56.4949 -4.0786 2.4933 -10.3256 13.2400 10.9948 -24.2347 -4.0786 2.4933 -10.3256 10.8909 55.7324 21.8420 -83.8922 -14.5449 18.5483 2.7387 -16.4880 -19.3969 13.1505 -1178.9099 -783.8994 -535.9083 -105.9249 7.0483 83.5716 -93.3255 34.8365 -49.1278 -137.1370 -216.9261 -214.3300 22.9633 -30.6821 -15.6427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-007 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF181 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7656681 RMSD=7.174e-09 Dipole=0.3449354,-1.6063073,0.0457196 Quadrupole=2.2177059,4.8024461,-7.020152,4.4486751,9.2478406,-13.107281 PG=C01 [X(H19O9)] 0 -3.7175939116 -2.0678293066 0.0090089733 0 -3.9631665799 -2.2031263148 -0.9155291312 0 -4.3358638064 -1.3990046111 0.3313401571 0 2.1863870501 0.3623465769 0.880958972 0 -0.8648958921 4.0131017139 -0.4037792275 0 0.8036386365 -3.6708544119 0.941577954 0 -1.1302621302 -1.1000548912 0.1376381534 0 -2.0415101152 -1.4646680766 0.1038215685 0 1.7856933014 1.2991430285 0.7794739509 0 0.8008165866 1.2735336269 1.1124540048 0 -0.5701084582 -1.7709753208 0.5792679246 0 1.7054139391 1.5064718006 -0.2089349291 0 -1.0572513202 3.1082199987 -0.6795089612 0 -0.2442277819 2.801021805 -1.1275908635 0 2.783743744 -1.0515549487 1.0047951051 0 2.0691469196 -1.7080094789 1.1662817595 0 0.690450597 -2.8089017395 1.3645720668 0 0.5037558299 -3.0025329863 2.2932213008 0 -0.6768972498 1.2802710981 1.3801636261 0 -0.9553894449 1.9620611374 0.728088145 0 -0.9433297062 0.4192238694 0.9764520107 0 0.0009471593 -0.5070935637 -2.2928019728 0 -0.4465084868 -0.7422256364 -1.4459198023 0 -0.7123314025 -0.3816203432 -2.9310340659 0 1.228809107 1.8090557218 -1.6989358659 0 1.8980318749 2.0526436146 -2.3506975354 0 0.8121096168 0.9624539619 -2.0090549469 0 3.3748888382 -1.1161183463 1.7659472178 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:-3.7176,-2.0678,.009;-3.9632,-2.2031,-.9155;-4.3359,-1.399,.3313;2.1864,.3623,.881;-.8649,4.0131,-.4038;.8036,-3.6709,.9416;-1.1303,-1.1001,.1376;-2.0415,-1.4647,.1038;1.7857,1.2991,.7795;.8008,1.2735,1.1125;-.5701,-1.771,.5793;1.7054,1.5065,-.2089;-1.0573,3.1082,-.6795;-.2442,2.801,-1.1276;2.7837,-1.0516,1.0048;2.0691,-1.708,1.1663;.6905,-2.8089,1.3646;.5038,-3.0025,2.2932;-.6769,1.2803,1.3802;-.9554,1.9621,.7281;-.9433,.4192,.9765;.0009,-.5071,-2.2928;-.4465,-.7422,-1.4459;-.7123,-.3816,-2.931;1.2288,1.8091,-1.6989;1.898,2.0526,-2.3507;.8121,.9625,-2.0091;3.3749,-1.1161,1.7659; 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/ CONF181 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 45 600.0049545768 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) -0.0243702423 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966117 0.000000 0.966168 1.529771 0.000000 6.443838 6.901162 6.778215 0.000000 6.729488 6.964385 6.471392 4.928376 0.000000 4.886811 5.322171 5.652272 4.264080 7.977291 0.000000 2.765397 3.217340 3.225333 3.700176 5.148585 3.315916 0.000000 1.783830 2.297207 2.306542 4.670871 5.625659 3.696480 0.982069 0.000000 6.497406 6.941780 6.704796 1.023935 3.973825 5.068687 3.830261 4.768925 0.000000 5.726983 6.236619 5.842781 1.674413 3.546660 4.947341 3.211425 4.073562 1.039959 0.000000 3.212473 3.732830 3.792195 3.498621 5.874422 2.372339 0.979256 1.576355 3.874985 3.381236 0.000000 6.498626 6.811255 6.725379 1.651734 3.595504 5.379738 3.867189 4.792174 1.013105 1.618217 4.067054 0.000000 5.860287 6.058915 5.664467 4.527259 0.965318 7.214339 4.287498 4.742750 3.672019 3.166958 5.062447 3.227903 0.000000 6.087844 6.238347 6.042366 3.986138 1.542164 6.874930 4.195743 4.789855 3.164351 2.905708 4.891086 2.514138 0.977832 0.000000 6.655208 7.108766 7.159824 1.539899 6.399016 3.284135 4.009209 4.926001 2.563719 3.057716 3.456438 3.029759 5.907102 5.343971 0.000000 5.912286 6.400616 6.466589 2.093210 6.618520 2.346223 3.415250 4.252709 3.045149 3.240549 2.704481 3.515169 6.031366 5.562816 0.983697 0.000000 4.670931 5.217469 5.321580 3.539565 7.217056 0.966798 2.782179 3.295461 4.291611 4.091702 1.811906 4.704096 6.499620 6.209327 2.756734 1.775412 0.000000 4.889897 5.557745 5.462801 4.018476 7.639774 1.537375 3.306959 3.692814 4.737004 4.446032 2.368028 5.294893 6.972458 6.778103 3.265686 2.322979 0.966818 0.000000 4.726064 5.310728 4.654738 3.047981 3.268969 5.186327 2.723116 3.320528 2.534864 1.501783 3.156413 2.872596 2.779985 2.964577 4.189791 4.064028 4.311753 4.535419 0.000000 4.938306 5.394162 4.783490 3.528911 2.344372 5.905040 3.123422 3.648539 2.820574 1.925115 3.755816 2.857525 1.818072 2.157116 4.810360 4.775903 5.086845 5.406102 0.983666 0.000000 3.849405 4.424447 3.902744 3.131690 3.850604 4.447680 1.745497 2.348730 2.874130 1.946892 2.256994 3.098886 3.160045 3.254028 4.006878 3.692719 3.638773 3.941619 0.987609 1.562747 0.000000 4.643466 4.526324 5.146801 3.950295 4.974963 4.595096 2.745592 3.291259 3.985811 3.925072 3.189402 3.361868 4.097925 3.515886 4.349085 4.205343 4.376085 5.245154 4.140631 4.017099 3.526719 0.000000 3.817596 3.844792 4.326326 3.683284 4.886128 3.979935 1.761595 2.338301 3.755301 3.487747 2.274860 3.349260 3.973201 3.563264 4.066475 3.752980 3.669154 4.471372 3.482861 3.506913 2.731974 0.986262 0.000000 4.529763 4.236517 4.980777 4.846375 5.071871 5.302297 3.179239 3.485693 4.778385 4.623737 3.777930 4.101245 4.167412 3.687918 5.306798 5.126785 5.129496 5.970000 4.620559 4.352137 3.995392 0.965324 1.551213 0.000000 6.512620 6.608172 6.736413 3.108984 3.304368 6.097745 4.171468 4.966104 2.590877 2.893765 4.609006 1.593365 2.820130 1.865548 4.232148 4.613609 5.567804 6.293998 3.659533 3.268728 3.715847 2.687912 3.062637 3.175713 0.000000 7.354031 7.384100 7.613715 3.658395 3.907385 6.692922 5.030098 5.823756 3.221546 3.715416 5.412622 2.218683 3.555392 2.577855 4.656164 5.151790 6.236674 7.004627 4.598494 4.198707 4.670259 3.186618 3.758562 3.616134 0.965395 0.000000 5.811490 5.832663 6.128260 3.255910 3.833498 5.493073 3.554580 4.300967 2.972729 3.136992 4.010184 2.081917 3.141101 2.296336 4.126362 4.335237 5.061550 5.858821 3.715502 3.408111 3.505698 1.702371 2.192527 2.231704 0.993251 1.576217 0.000000 7.368575 7.887900 7.848174 2.093227 6.999456 3.717202 4.790411 5.676401 3.054858 3.572581 4.171337 3.683108 6.593114 6.067500 0.965906 1.553993 3.198879 3.475627 4.723186 5.413285 4.650547 5.312988 5.005893 6.269489 5.016744 5.400826 5.013875 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:-3.633,-2.1528,-.1378;-3.6967,-2.6426,.6926;-3.4627,-2.8277,-.8078;1.3064,1.9747,-.4372;2.9884,-2.5843,-1.2591;-2.778,2.5992,.6164;-1.5006,-.3971,-.0047;-2.2735,-1.0009,-.0536;1.8942,1.2042,-.7677;1.294,.5313,-1.2859;-1.8493,.5172,-.0402;2.2138,.6786,.0374;2.1891,-2.4558,-.7333;2.4451,-1.8239,-.0324;.4209,3.1205,.0866;-.529,2.877,.0086;-2.2024,2.2935,-.0977;-2.6387,2.5716,-.9144;.4754,-.5845,-1.869;1.0209,-1.3511,-1.582;-.3017,-.5837,-1.2596;.0492,-.6344,2.2493;-.5424,-.5832,1.4618;-.0975,-1.5132,2.6208;2.5012,-.4013,1.1731;3.1784,-.201,1.8314;1.6395,-.495,1.6582;.5307,3.9188,-.4459; 0.6951799 0.5906284 0.4293316 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= 1.78D-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 -688.765668143485 -688.765668143512 -0.000000000027 -688.765668144 2 6.863479078474e+02 -2.814870190584e+03 8.397635742373e+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. PT1411.100S Tue Aug 1 12:41:01 2023 -19.17512 -19.15137 -19.14062 -19.13972 -19.13954 -19.12863 -19.12723 -19.12617 -19.12422 -1.08040 -1.04135 -1.03177 -1.02907 -1.02404 -1.02042 -1.01678 -1.00630 -1.00107 -0.57950 -0.56525 -0.55148 -0.55088 -0.54863 -0.54164 -0.54128 -0.53546 -0.53356 -0.53111 -0.44714 -0.44234 -0.42971 -0.41898 -0.41209 -0.40152 -0.39941 -0.39307 -0.37760 -0.34421 -0.34230 -0.33949 -0.33615 -0.33271 -0.33038 -0.32546 -0.32352 -0.00065 0.02777 0.03082 0.05309 0.05919 0.07255 0.08280 0.09766 0.10198 0.11598 0.11819 0.12293 0.12696 0.13075 0.13355 0.14349 0.14791 0.15548 0.16371 0.16893 0.16978 0.18002 0.18064 0.19159 0.19799 0.19998 0.20537 0.21450 0.21655 0.22856 0.23309 0.23659 0.24394 0.24920 0.26119 0.26401 0.26785 0.27525 0.28112 0.28436 0.28964 0.29229 0.29507 0.30595 0.30777 0.32280 0.33091 0.35953 0.37269 0.37898 0.40051 0.43863 0.45405 0.45711 0.47326 0.48409 0.49743 0.50287 0.50616 0.51940 0.52584 0.52972 0.54857 0.56296 0.58213 0.59300 0.59700 0.60834 0.62453 0.63801 0.65636 0.66848 0.68401 0.69654 0.91382 0.92469 0.93010 0.94349 0.94487 0.95838 0.96398 0.97161 0.98175 0.99828 1.01566 1.02035 1.02628 1.03553 1.04674 1.05059 1.05779 1.07045 1.07568 1.08915 1.09273 1.10354 1.10904 1.12276 1.12947 1.13834 1.15028 1.18868 1.22612 1.24050 1.24883 1.26159 1.27381 1.27941 1.29343 1.29621 1.30040 1.31242 1.31774 1.32739 1.34439 1.35078 1.36446 1.37831 1.38650 1.41421 1.43134 1.45623 1.46758 1.46849 1.50233 1.51692 1.54044 1.55505 1.56461 1.57017 1.58964 1.59400 1.61813 1.63589 1.64225 1.65588 1.67241 1.68288 1.69652 1.70885 1.73822 1.74647 1.77463 1.78541 1.85782 1.87166 1.88620 1.96683 1.96977 2.01504 2.02350 2.02873 2.04337 2.08295 2.09382 2.18337 2.21446 2.22272 2.25497 2.26572 2.28032 2.31132 2.32720 2.35438 2.37128 2.41206 2.46878 2.53801 2.55306 2.56014 2.56329 2.58020 2.59814 2.60579 2.62018 2.68915 2.70683 2.72598 2.73595 2.75574 2.76124 2.79698 2.81383 2.86189 2.88486 2.92419 3.08103 3.08611 3.08819 3.09748 3.09893 3.10525 3.10683 3.11675 3.12588 3.13517 3.14121 3.14883 3.16157 3.17615 3.18913 3.19829 3.27136 3.28060 3.29059 3.29443 3.30512 3.30929 3.32053 3.33240 3.33767 3.35599 3.49885 3.65689 3.66772 3.67360 3.68674 3.70713 3.71273 3.74855 3.75161 3.85995 3.86343 3.88281 3.88455 3.90523 3.91401 3.91839 3.94327 3.94834 3.96113 4.95953 4.97276 4.97578 5.00055 5.01089 5.02487 5.03264 5.07207 5.15107 5.35574 5.36877 5.37950 5.39986 5.41111 5.42522 5.46464 5.51613 5.58848 5.59477 5.64597 5.65193 5.65814 5.67293 5.69189 5.70353 5.73543 5.75245 49.85365 49.85965 49.86683 49.87305 49.89519 49.90838 49.93316 49.94123 49.97347 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 -0.644787 0.323935 0.323487 0.521602 0.319174 0.330260 -0.883397 0.493976 -0.627164 0.451557 0.426983 0.463259 -0.702474 0.381854 -0.761739 0.457042 -0.640207 0.325456 -0.723648 0.385408 0.393557 -0.730742 0.414714 0.318488 -0.758733 0.362831 0.439735 0.339572 1.00000 -2.9544 2.5218 1.5374 4.1775 -19.0203 -21.2654 -56.4949 -4.0786 2.4933 -10.3256 13.2400 10.9948 -24.2347 -4.0786 2.4933 -10.3256 10.8909 55.7324 21.8420 -83.8922 -14.5449 18.5483 2.7387 -16.4880 -19.3969 13.1505 -1178.9099 -783.8994 -535.9083 -105.9249 7.0483 83.5716 -93.3255 34.8365 -49.1278 -137.1370 -216.9261 -214.3300 22.9633 -30.6821 -15.6427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-007 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF181 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7656681 RMSD=7.174e-09 Dipole=0.3449354,-1.6063073,0.0457196 Quadrupole=2.2177059,4.8024461,-7.020152,4.4486751,9.2478406,-13.107281 PG=C01 [X(H19O9)] 0 -3.7175939116 -2.0678293066 0.0090089733 0 -3.9631665799 -2.2031263148 -0.9155291312 0 -4.3358638064 -1.3990046111 0.3313401571 0 2.1863870501 0.3623465769 0.880958972 0 -0.8648958921 4.0131017139 -0.4037792275 0 0.8036386365 -3.6708544119 0.941577954 0 -1.1302621302 -1.1000548912 0.1376381534 0 -2.0415101152 -1.4646680766 0.1038215685 0 1.7856933014 1.2991430285 0.7794739509 0 0.8008165866 1.2735336269 1.1124540048 0 -0.5701084582 -1.7709753208 0.5792679246 0 1.7054139391 1.5064718006 -0.2089349291 0 -1.0572513202 3.1082199987 -0.6795089612 0 -0.2442277819 2.801021805 -1.1275908635 0 2.783743744 -1.0515549487 1.0047951051 0 2.0691469196 -1.7080094789 1.1662817595 0 0.690450597 -2.8089017395 1.3645720668 0 0.5037558299 -3.0025329863 2.2932213008 0 -0.6768972498 1.2802710981 1.3801636261 0 -0.9553894449 1.9620611374 0.728088145 0 -0.9433297062 0.4192238694 0.9764520107 0 0.0009471593 -0.5070935637 -2.2928019728 0 -0.4465084868 -0.7422256364 -1.4459198023 0 -0.7123314025 -0.3816203432 -2.9310340659 0 1.228809107 1.8090557218 -1.6989358659 0 1.8980318749 2.0526436146 -2.3506975354 0 0.8121096168 0.9624539619 -2.0090549469 0 3.3748888382 -1.1161183463 1.7659472178 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:-3.7176,-2.0678,.009;-3.9632,-2.2031,-.9155;-4.3359,-1.399,.3313;2.1864,.3623,.881;-.8649,4.0131,-.4038;.8036,-3.6709,.9416;-1.1303,-1.1001,.1376;-2.0415,-1.4647,.1038;1.7857,1.2991,.7795;.8008,1.2735,1.1125;-.5701,-1.771,.5793;1.7054,1.5065,-.2089;-1.0573,3.1082,-.6795;-.2442,2.801,-1.1276;2.7837,-1.0516,1.0048;2.0691,-1.708,1.1663;.6905,-2.8089,1.3646;.5038,-3.0025,2.2932;-.6769,1.2803,1.3802;-.9554,1.9621,.7281;-.9433,.4192,.9765;.0009,-.5071,-2.2928;-.4465,-.7422,-1.4459;-.7123,-.3816,-2.931;1.2288,1.8091,-1.6989;1.898,2.0526,-2.3507;.8121,.9625,-2.0091;3.3749,-1.1161,1.7659; 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/ CONF181 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 45 600.0049545768 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) -0.0243702423 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966117 0.000000 0.966168 1.529771 0.000000 6.443838 6.901162 6.778215 0.000000 6.729488 6.964385 6.471392 4.928376 0.000000 4.886811 5.322171 5.652272 4.264080 7.977291 0.000000 2.765397 3.217340 3.225333 3.700176 5.148585 3.315916 0.000000 1.783830 2.297207 2.306542 4.670871 5.625659 3.696480 0.982069 0.000000 6.497406 6.941780 6.704796 1.023935 3.973825 5.068687 3.830261 4.768925 0.000000 5.726983 6.236619 5.842781 1.674413 3.546660 4.947341 3.211425 4.073562 1.039959 0.000000 3.212473 3.732830 3.792195 3.498621 5.874422 2.372339 0.979256 1.576355 3.874985 3.381236 0.000000 6.498626 6.811255 6.725379 1.651734 3.595504 5.379738 3.867189 4.792174 1.013105 1.618217 4.067054 0.000000 5.860287 6.058915 5.664467 4.527259 0.965318 7.214339 4.287498 4.742750 3.672019 3.166958 5.062447 3.227903 0.000000 6.087844 6.238347 6.042366 3.986138 1.542164 6.874930 4.195743 4.789855 3.164351 2.905708 4.891086 2.514138 0.977832 0.000000 6.655208 7.108766 7.159824 1.539899 6.399016 3.284135 4.009209 4.926001 2.563719 3.057716 3.456438 3.029759 5.907102 5.343971 0.000000 5.912286 6.400616 6.466589 2.093210 6.618520 2.346223 3.415250 4.252709 3.045149 3.240549 2.704481 3.515169 6.031366 5.562816 0.983697 0.000000 4.670931 5.217469 5.321580 3.539565 7.217056 0.966798 2.782179 3.295461 4.291611 4.091702 1.811906 4.704096 6.499620 6.209327 2.756734 1.775412 0.000000 4.889897 5.557745 5.462801 4.018476 7.639774 1.537375 3.306959 3.692814 4.737004 4.446032 2.368028 5.294893 6.972458 6.778103 3.265686 2.322979 0.966818 0.000000 4.726064 5.310728 4.654738 3.047981 3.268969 5.186327 2.723116 3.320528 2.534864 1.501783 3.156413 2.872596 2.779985 2.964577 4.189791 4.064028 4.311753 4.535419 0.000000 4.938306 5.394162 4.783490 3.528911 2.344372 5.905040 3.123422 3.648539 2.820574 1.925115 3.755816 2.857525 1.818072 2.157116 4.810360 4.775903 5.086845 5.406102 0.983666 0.000000 3.849405 4.424447 3.902744 3.131690 3.850604 4.447680 1.745497 2.348730 2.874130 1.946892 2.256994 3.098886 3.160045 3.254028 4.006878 3.692719 3.638773 3.941619 0.987609 1.562747 0.000000 4.643466 4.526324 5.146801 3.950295 4.974963 4.595096 2.745592 3.291259 3.985811 3.925072 3.189402 3.361868 4.097925 3.515886 4.349085 4.205343 4.376085 5.245154 4.140631 4.017099 3.526719 0.000000 3.817596 3.844792 4.326326 3.683284 4.886128 3.979935 1.761595 2.338301 3.755301 3.487747 2.274860 3.349260 3.973201 3.563264 4.066475 3.752980 3.669154 4.471372 3.482861 3.506913 2.731974 0.986262 0.000000 4.529763 4.236517 4.980777 4.846375 5.071871 5.302297 3.179239 3.485693 4.778385 4.623737 3.777930 4.101245 4.167412 3.687918 5.306798 5.126785 5.129496 5.970000 4.620559 4.352137 3.995392 0.965324 1.551213 0.000000 6.512620 6.608172 6.736413 3.108984 3.304368 6.097745 4.171468 4.966104 2.590877 2.893765 4.609006 1.593365 2.820130 1.865548 4.232148 4.613609 5.567804 6.293998 3.659533 3.268728 3.715847 2.687912 3.062637 3.175713 0.000000 7.354031 7.384100 7.613715 3.658395 3.907385 6.692922 5.030098 5.823756 3.221546 3.715416 5.412622 2.218683 3.555392 2.577855 4.656164 5.151790 6.236674 7.004627 4.598494 4.198707 4.670259 3.186618 3.758562 3.616134 0.965395 0.000000 5.811490 5.832663 6.128260 3.255910 3.833498 5.493073 3.554580 4.300967 2.972729 3.136992 4.010184 2.081917 3.141101 2.296336 4.126362 4.335237 5.061550 5.858821 3.715502 3.408111 3.505698 1.702371 2.192527 2.231704 0.993251 1.576217 0.000000 7.368575 7.887900 7.848174 2.093227 6.999456 3.717202 4.790411 5.676401 3.054858 3.572581 4.171337 3.683108 6.593114 6.067500 0.965906 1.553993 3.198879 3.475627 4.723186 5.413285 4.650547 5.312988 5.005893 6.269489 5.016744 5.400826 5.013875 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:-3.633,-2.1528,-.1378;-3.6967,-2.6426,.6926;-3.4627,-2.8277,-.8078;1.3064,1.9747,-.4372;2.9884,-2.5843,-1.2591;-2.778,2.5992,.6164;-1.5006,-.3971,-.0047;-2.2735,-1.0009,-.0536;1.8942,1.2042,-.7677;1.294,.5313,-1.2859;-1.8493,.5172,-.0402;2.2138,.6786,.0374;2.1891,-2.4558,-.7333;2.4451,-1.8239,-.0324;.4209,3.1205,.0866;-.529,2.877,.0086;-2.2024,2.2935,-.0977;-2.6387,2.5716,-.9144;.4754,-.5845,-1.869;1.0209,-1.3511,-1.582;-.3017,-.5837,-1.2596;.0492,-.6344,2.2493;-.5424,-.5832,1.4618;-.0975,-1.5132,2.6208;2.5012,-.4013,1.1731;3.1784,-.201,1.8314;1.6395,-.495,1.6582;.5307,3.9188,-.4459; 0.6951799 0.5906284 0.4293316 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= 1.12D-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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.773088335378 -688.789965343192 -0.016877007814 -688.790030707927 -0.000065364735 -688.790043261382 -0.000012553455 -688.790049859044 -0.000006597662 -688.790049912639 -0.000000053594 -688.790049945668 -0.000000033029 -688.790049945765 -0.000000000097 -688.790049945888 -0.000000000123 -688.790049946 9 6.862911607348e+02 -2.814969565400e+03 8.398953143633e+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. PT1355.900S Tue Aug 1 12:43:51 2023 -19.17472 -19.15108 -19.14032 -19.13945 -19.13942 -19.12848 -19.12710 -19.12609 -19.12407 -1.07949 -1.04059 -1.03092 -1.02813 -1.02312 -1.01943 -1.01587 -1.00530 -1.00022 -0.57851 -0.56434 -0.55057 -0.54992 -0.54771 -0.54056 -0.54035 -0.53448 -0.53258 -0.53011 -0.44711 -0.44242 -0.42972 -0.41920 -0.41224 -0.40179 -0.39966 -0.39321 -0.37778 -0.34457 -0.34256 -0.33973 -0.33649 -0.33294 -0.33073 -0.32577 -0.32374 -0.00174 0.02636 0.02968 0.05156 0.05771 0.07083 0.08123 0.09608 0.10025 0.11456 0.11703 0.12154 0.12538 0.12939 0.13278 0.14226 0.14629 0.15402 0.16260 0.16688 0.16855 0.17829 0.17856 0.18857 0.19527 0.19796 0.20299 0.21021 0.21281 0.22477 0.22938 0.23415 0.24048 0.24567 0.25558 0.26033 0.26380 0.27175 0.27785 0.28039 0.28389 0.28759 0.29164 0.30100 0.30359 0.31885 0.32164 0.34790 0.35379 0.36760 0.38514 0.42499 0.43154 0.44544 0.45198 0.46870 0.47186 0.48207 0.48721 0.49591 0.50227 0.50846 0.51181 0.52252 0.53114 0.53890 0.54374 0.55493 0.56179 0.56632 0.57760 0.59008 0.59874 0.60928 0.62612 0.63746 0.64282 0.65518 0.66266 0.66890 0.68132 0.69411 0.69750 0.70181 0.71355 0.72491 0.74103 0.75523 0.75710 0.77133 0.77730 0.78278 0.80149 0.81485 0.81945 0.82706 0.83908 0.84340 0.85368 0.85698 0.85843 0.87299 0.88198 0.88883 0.89836 0.91038 0.91289 0.92331 0.93225 0.93948 0.94135 0.94535 0.95783 0.96431 0.97315 0.97797 0.98742 0.98940 1.00483 1.01565 1.02610 1.03397 1.03666 1.04184 1.04892 1.05897 1.06606 1.06699 1.08129 1.08756 1.10373 1.11027 1.11646 1.12579 1.13275 1.14193 1.14484 1.14609 1.15435 1.16130 1.17218 1.17479 1.18468 1.19325 1.19484 1.20531 1.22191 1.22981 1.25361 1.25686 1.26315 1.27710 1.28750 1.30169 1.30262 1.32647 1.33934 1.34143 1.35260 1.35778 1.38392 1.38697 1.40825 1.42425 1.43924 1.44926 1.46996 1.47528 1.49008 1.49961 1.51440 1.53887 1.54706 1.55164 1.56052 1.56681 1.57460 1.58387 1.59099 1.59445 1.60798 1.62289 1.64466 1.66203 1.67424 1.69211 1.71274 1.72367 1.73543 1.75781 1.77390 1.78254 1.81483 1.82976 1.86979 1.88545 1.92486 1.95339 1.98596 2.03706 2.07861 2.14807 2.15506 2.18234 2.20999 2.22308 2.24273 2.25137 2.26359 2.29649 2.31290 2.41886 2.67781 2.69258 2.70519 2.71099 2.71987 2.74582 2.74774 2.77687 2.78350 2.80118 2.81747 2.83716 2.86669 2.88426 2.90210 2.93268 2.95000 3.00996 3.03518 3.08927 3.11199 3.12687 3.14341 3.15036 3.15484 3.16988 3.17890 3.18320 3.21148 3.22325 3.25329 3.26014 3.26936 3.28458 3.30668 3.31257 3.31813 3.32090 3.32809 3.34040 3.35370 3.36360 3.36857 3.37645 3.40810 3.41679 3.42576 3.43518 3.44891 3.45638 3.46899 3.48382 3.49660 3.50277 3.51163 3.51599 3.52705 3.53103 3.54870 3.56979 3.57864 3.60977 3.62369 3.63308 3.65827 3.70602 3.78912 3.80688 3.82867 3.85855 3.90158 3.92240 3.95586 3.98419 3.98973 4.00296 4.01484 4.01776 4.02471 4.03943 4.05918 4.07316 4.10899 4.13160 4.15008 4.17438 4.18173 4.20160 4.20853 4.22194 4.23083 4.24636 4.26234 4.29779 4.31462 4.33527 4.35205 4.37067 4.38492 4.39254 4.39914 4.44283 4.55900 4.56669 4.62889 4.63694 4.63926 4.65445 4.67140 4.71974 4.74513 4.75278 4.76142 4.81963 4.84125 4.86041 4.86158 4.86963 4.89436 4.90317 4.92281 5.02325 5.04118 5.06615 5.07352 5.09199 5.10104 5.12171 5.13927 5.15158 5.15707 5.16733 5.18642 5.20028 5.21184 5.21563 5.22156 5.24853 5.25198 5.28062 5.28648 5.28985 5.30862 5.31926 5.32138 5.32740 5.35791 5.36225 5.37188 5.38527 5.39548 5.39983 5.40587 5.42169 5.43047 5.44232 5.44961 5.45778 5.46546 5.47753 5.48937 5.51820 5.54815 5.55428 5.56453 5.56654 5.57618 5.57963 5.58345 5.59143 5.59590 5.60055 5.60892 5.63193 5.63772 5.67008 5.67461 5.68704 5.69414 5.71856 5.72100 5.72380 5.73650 5.75898 5.77997 5.78333 5.82675 5.87246 5.89083 5.92708 5.94332 5.96776 6.72615 6.78401 6.92724 6.93118 6.93950 6.96073 6.96749 6.97557 6.98181 6.99165 6.99591 7.00562 7.01250 7.01518 7.03266 7.07282 7.08295 7.12440 7.18101 14.35363 14.37198 14.37231 14.38015 14.38163 14.38282 14.38808 14.39670 14.40232 14.40410 14.40498 14.40731 14.41058 14.41585 14.42363 14.42709 14.43605 14.44204 14.44679 14.45713 14.46077 14.47021 14.47914 14.49508 14.49791 14.50574 14.52618 14.64169 14.64739 14.66004 14.66339 14.67080 14.67860 14.69133 14.71391 14.84460 14.89682 15.04018 15.04656 15.04827 15.05397 15.05791 15.06489 15.06768 15.07376 49.95921 49.97582 49.98953 50.00201 50.01296 50.02580 50.05630 50.07639 50.10769 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 -0.613950 0.299713 0.298753 0.628650 0.290415 0.293938 -0.952537 0.513656 -0.828616 0.604103 0.473080 0.551750 -0.732559 0.425948 -0.830032 0.519507 -0.600125 0.290859 -0.917388 0.437129 0.498120 -0.815731 0.510296 0.296887 -0.777160 0.317205 0.507570 0.310520 1.00000 -2.8594 2.6017 1.4647 4.1340 -19.0005 -21.4934 -55.6959 -3.8992 2.4644 -9.8895 13.0628 10.5698 -23.6327 -3.8992 2.4644 -9.8895 9.8462 54.9916 21.0174 -80.8900 -13.1661 17.8816 3.0181 -15.9707 -19.1662 12.8582 -1171.8238 -786.2893 -527.8496 -102.5682 7.8579 80.8918 -89.8281 33.9760 -47.6309 -143.9646 -216.4051 -213.3334 22.8689 -30.8848 -15.1962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-007 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF181 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7900499 RMSD=4.404e-09 Dipole=0.3837487,-1.5786831,0.0762858 Quadrupole=2.2232597,4.7247538,-6.9480135,4.4018243,8.8735696,-12.7408878 PG=C01 [X(H19O9)] 0 -3.7175939116 -2.0678293066 0.0090089733 0 -3.9631665799 -2.2031263148 -0.9155291312 0 -4.3358638064 -1.3990046111 0.3313401571 0 2.1863870501 0.3623465769 0.880958972 0 -0.8648958921 4.0131017139 -0.4037792275 0 0.8036386365 -3.6708544119 0.941577954 0 -1.1302621302 -1.1000548912 0.1376381534 0 -2.0415101152 -1.4646680766 0.1038215685 0 1.7856933014 1.2991430285 0.7794739509 0 0.8008165866 1.2735336269 1.1124540048 0 -0.5701084582 -1.7709753208 0.5792679246 0 1.7054139391 1.5064718006 -0.2089349291 0 -1.0572513202 3.1082199987 -0.6795089612 0 -0.2442277819 2.801021805 -1.1275908635 0 2.783743744 -1.0515549487 1.0047951051 0 2.0691469196 -1.7080094789 1.1662817595 0 0.690450597 -2.8089017395 1.3645720668 0 0.5037558299 -3.0025329863 2.2932213008 0 -0.6768972498 1.2802710981 1.3801636261 0 -0.9553894449 1.9620611374 0.728088145 0 -0.9433297062 0.4192238694 0.9764520107 0 0.0009471593 -0.5070935637 -2.2928019728 0 -0.4465084868 -0.7422256364 -1.4459198023 0 -0.7123314025 -0.3816203432 -2.9310340659 0 1.228809107 1.8090557218 -1.6989358659 0 1.8980318749 2.0526436146 -2.3506975354 0 0.8121096168 0.9624539619 -2.0090549469 0 3.3748888382 -1.1161183463 1.7659472178