Gaussian 16 GINC-DEPAZ08 LAMSABHI Optimization basicity/ CONF61 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:.7081,-1.4376,-.3102;.9533,-2.3163,-.6802;.2489,-1.6014,.5479;1.5578,1.4823,.59;1.3213,-4.4901,-.7021;-3.4743,.0223,.2635;-.5301,-1.5991,2.0896;.1794,-1.6941,2.7325;.8279,2.2197,.6389;.0472,1.8301,1.1682;-.7717,-.6544,2.1319;.4911,2.3583,-.3307;1.3668,-3.8316,-1.4032;2.305,-3.7812,-1.6147;2.5187,.3624,.4541;1.9367,-.3774,.1426;-2.942,.7771,-.0094;-2.3382,.4231,-.6969;-1.1336,1.1311,1.8761;-1.4913,1.6368,2.6145;-1.8706,1.0446,1.2084;-1.0274,-.0437,-1.7725;-.3857,-.6118,-1.2739;-1.2328,-.5137,-2.5871;.0094,2.4334,-1.7395;-.7473,3.0304,-1.7518;-.3733,1.5324,-1.8727;3.0884,.5683,-.2957; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228852/Gau-17353.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228852/" 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/ CONF61 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 R30 1 1 1 1 2 3 4 4 5 6 7 7 9 9 10 11 12 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 16 23 13 7 9 15 13 17 8 11 10 12 19 19 25 14 16 28 18 21 22 20 21 23 24 27 26 27 0.9845 0.987 1.6848 1.6754 1.7291 1.7273 1.0387 1.4819 0.963 0.9631 0.9622 0.976 1.0205 1.0357 1.544 1.8397 1.4908 0.963 0.9914 0.964 0.9811 1.6439 1.7587 0.9639 0.9983 0.9916 0.9626 1.7094 0.9639 0.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 2 2 2 3 3 16 3 3 8 4 4 10 2 2 5 4 4 16 6 6 18 10 10 10 11 11 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 16 23 16 23 23 8 11 11 10 12 12 5 14 14 16 28 28 18 21 21 11 20 21 20 21 21 23 24 27 24 27 27 26 27 27 107.1216 118.7566 112.7312 102.1266 106.1478 108.6972 105.2904 98.7247 104.4262 106.9186 106.226 106.7326 106.4705 106.1938 103.9918 102.2474 107.0479 105.1846 104.8322 106.1342 100.1791 110.6552 113.4262 107.2872 118.403 98.8714 106.4889 109.0813 119.2205 94.3776 106.4856 108.0655 118.832 107.2708 101.9227 105.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 9 9 7 9 1 17 17 1 22 1 1 9 9 7 9 1 17 17 1 22 2 3 4 10 11 12 16 18 21 23 27 2 3 4 10 11 12 16 18 21 23 27 13 7 15 19 19 25 15 22 19 22 25 13 7 15 19 19 25 15 22 19 22 25 24 4 7 1 15 1 10 7 1 9 4 24 4 7 1 15 1 10 7 1 9 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.5839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5392 177.2719 174.9494 172.8458 175.1917 169.1293 175.7191 172.264 174.0967 170.7928 178.7754 177.6702 175.9695 181.7203 171.7784 180.0227 180.5316 189.6627 179.0502 181.8881 186.4522 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 16 16 23 23 3 3 16 16 23 23 2 2 3 3 23 23 2 2 2 3 3 3 16 16 16 3 3 3 8 8 8 10 10 12 12 4 4 4 12 12 12 4 4 10 10 6 6 6 18 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 8 11 8 11 8 11 5 14 5 14 5 14 4 28 4 28 4 28 18 24 27 18 24 27 18 24 27 10 20 21 10 20 21 16 28 16 28 11 20 21 11 20 21 26 27 26 27 10 11 20 10 11 20 23 24 27 23 24 27 12 26 12 26 12 26 81.9911 -171.4628 -43.855 62.6911 -155.356 -48.8099 -17.5362 -128.3081 98.5348 -12.2371 -133.9004 115.3277 167.9674 57.8379 -73.802 176.0685 36.453 -73.6765 127.6735 -3.3144 -132.7873 10.1011 -120.8868 109.6403 -97.9967 131.0154 1.5425 -36.5665 -170.9969 74.3244 70.1043 -64.3262 -179.0049 49.1657 158.7579 -63.2058 46.3864 -6.6691 129.7822 -112.4109 105.161 -118.3877 -0.5807 173.345 63.6192 60.8147 -48.911 154.2225 40.9614 -82.7015 46.361 -66.9001 169.437 -68.1165 55.9139 -177.6623 40.5914 164.6218 -68.9544 70.8241 -38.7186 -39.6638 -149.2065 -161.9689 88.4884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 616.6191925288 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= 1.56D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 28 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00195 0.00235 0.00244 0.00277 0.00313 0.00365 0.00437 0.00491 0.00653 0.00937 0.01113 0.01217 0.01385 0.01455 0.01766 0.01986 0.02045 0.02459 0.02692 0.03045 0.03195 0.03766 0.03904 0.03976 0.04034 0.04086 0.04226 0.04360 0.04548 0.04958 0.05108 0.05364 0.05607 0.05726 0.05873 0.06034 0.06267 0.06450 0.06662 0.06825 0.07017 0.07088 0.07580 0.07685 0.07886 0.08010 0.08273 0.08382 0.08475 0.09097 0.09430 0.09956 0.10160 0.10608 0.11337 0.11729 0.12574 0.15593 0.38240 0.39215 0.41595 0.44828 0.46307 0.46757 0.48072 0.48587 0.49693 0.50367 0.51604 0.54637 0.54650 0.54784 0.54843 0.54890 0.54940 0.56046 0.56720 -1.86970235e-06 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 R30 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 A54 A55 A56 A57 A58 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85602 1.86171 3.25105 3.26183 3.37672 3.35295 1.94518 2.88491 1.82586 1.82442 1.82416 1.85168 1.92410 1.93841 2.95984 3.44501 2.91100 1.82589 1.87235 1.82556 1.85847 3.21268 3.35759 1.82546 1.87879 1.87014 1.82390 3.29800 1.82558 1.86502 1.86849 2.02358 2.02618 1.76025 1.88560 1.87662 1.90360 1.75653 1.83569 1.87864 1.86091 1.86389 1.92801 1.91108 1.82631 1.78502 1.92663 1.85074 1.83606 1.91118 1.77924 1.87835 1.99116 1.86690 2.09102 1.74463 1.86373 1.89433 2.08817 1.57621 1.86027 1.92592 2.10213 1.93995 1.78953 1.84692 3.10431 2.97697 3.09077 3.06356 3.06888 3.04169 2.93419 3.07211 3.00171 3.01815 2.96365 3.08857 3.08490 3.09554 3.18033 2.94836 3.14152 3.09238 3.28931 3.09725 3.18974 3.18640 1.28211 -3.09967 -0.84733 1.05408 -2.77067 -0.86926 -0.22519 -2.23300 1.74216 -0.26566 -2.34540 1.92998 2.99367 0.99271 -1.28356 2.99867 0.65873 -1.34223 2.24977 -0.04020 -2.37217 0.14053 -2.14943 1.80178 -1.72228 2.27094 -0.06103 -0.65722 -3.00745 1.26145 1.30323 -1.04699 -3.06128 0.90562 2.85981 -1.06911 0.88509 -0.06751 2.30964 -1.91255 1.89924 -2.00679 0.05420 3.07668 1.11833 1.09962 -0.85873 2.69666 0.77313 -1.43381 0.77792 -1.14562 2.93064 -1.26587 0.89521 3.08564 0.71421 2.87530 -1.21746 1.24598 -0.75787 -0.66054 -2.66438 -2.83652 1.44282 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00002 -0.00001 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-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00005 0.00004 0.00006 0.00005 0.00005 0.00004 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00002 0.00002 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 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 1.85602 1.86171 3.25105 3.26182 3.37672 3.35296 1.94518 2.88491 1.82586 1.82442 1.82416 1.85168 1.92410 1.93841 2.95984 3.44501 2.91101 1.82589 1.87235 1.82556 1.85847 3.21268 3.35758 1.82546 1.87879 1.87015 1.82390 3.29800 1.82558 1.86503 1.86849 2.02359 2.02618 1.76025 1.88560 1.87662 1.90361 1.75653 1.83569 1.87865 1.86091 1.86389 1.92801 1.91108 1.82631 1.78502 1.92663 1.85073 1.83606 1.91118 1.77924 1.87835 1.99115 1.86690 2.09102 1.74462 1.86373 1.89434 2.08817 1.57621 1.86027 1.92592 2.10213 1.93995 1.78953 1.84692 3.10431 2.97697 3.09077 3.06356 3.06887 3.04169 2.93419 3.07211 3.00171 3.01815 2.96365 3.08856 3.08490 3.09554 3.18033 2.94837 3.14151 3.09238 3.28931 3.09725 3.18974 3.18639 1.28212 -3.09966 -0.84733 1.05408 -2.77067 -0.86926 -0.22514 -2.23296 1.74221 -0.26561 -2.34534 1.93002 2.99367 0.99270 -1.28356 2.99866 0.65873 -1.34224 2.24977 -0.04020 -2.37217 0.14054 -2.14943 1.80178 -1.72228 2.27094 -0.06103 -0.65722 -3.00744 1.26146 1.30325 -1.04698 -3.06126 0.90562 2.85981 -1.06911 0.88508 -0.06751 2.30964 -1.91255 1.89924 -2.00679 0.05420 3.07668 1.11834 1.09962 -0.85873 2.69667 0.77313 -1.43380 0.77792 -1.14562 2.93064 -1.26588 0.89521 3.08563 0.71420 2.87529 -1.21747 1.24598 -0.75787 -0.66054 -2.66438 -2.83652 1.44281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.000076 0.000011 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.103137e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 4 5 6 7 7 9 9 10 11 12 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 16 23 13 7 9 15 13 17 8 11 10 12 19 19 25 14 16 28 18 21 22 20 21 23 24 27 26 27 0.9822 0.9852 1.7204 1.7261 1.7869 1.7743 1.0293 1.5266 0.9662 0.9654 0.9653 0.9799 1.0182 1.0258 1.5663 1.823 1.5404 0.9662 0.9908 0.966 0.9835 1.7001 1.7768 0.966 0.9942 0.9896 0.9652 1.7452 0.9661 0.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 2 2 2 3 3 16 3 3 8 4 4 10 2 2 5 4 4 16 6 6 18 10 10 10 11 11 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 16 23 16 23 23 8 11 11 10 12 12 5 14 14 16 28 28 18 21 21 11 20 21 20 21 21 23 24 27 24 27 27 26 27 27 107.0564 115.9426 116.0918 100.8548 108.0372 107.5222 109.0681 100.6418 105.1772 107.6383 106.6223 106.7928 110.4666 109.4969 104.6399 102.2742 110.3876 106.0394 105.1984 109.5024 101.943 107.6214 114.0848 106.9654 119.8064 99.9597 106.7838 108.5371 119.6431 90.3103 106.5855 110.3469 120.4433 111.1508 102.5324 105.8207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 1 9 9 7 9 1 17 17 1 22 1 1 9 9 7 9 1 17 17 1 2 3 4 10 11 12 16 18 21 23 27 2 3 4 10 11 12 16 18 21 23 13 7 15 19 19 25 15 22 19 22 25 13 7 15 19 19 25 15 22 19 22 24 4 7 1 15 1 10 7 1 9 4 24 4 7 1 15 1 10 7 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.568 177.088 175.5289 175.8337 174.2759 168.1169 176.0191 171.9852 172.9272 169.8049 176.9621 176.7519 177.3614 182.2192 168.9287 179.9957 177.1803 188.4639 177.4594 182.7585 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 16 16 23 23 3 3 16 16 23 23 2 2 3 3 23 23 2 2 2 3 3 3 16 16 16 3 3 3 8 8 8 10 10 12 12 4 4 4 12 12 12 4 4 10 10 6 6 6 18 18 18 6 6 6 21 21 21 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 8 11 8 11 8 11 5 14 5 14 5 14 4 28 4 28 4 28 18 24 27 18 24 27 18 24 27 10 20 21 10 20 21 16 28 16 28 11 20 21 11 20 21 26 27 26 27 10 11 20 10 11 20 23 24 27 23 24 27 12 26 12 26 12 73.4597 -177.5977 -48.5482 60.3943 -158.7476 -49.8051 -12.9024 -127.9416 99.8181 -15.2211 -134.3813 110.5795 171.5249 56.8783 -73.5425 171.8109 37.7424 -76.9042 128.9021 -2.3032 -135.9155 8.052 -123.1532 103.2345 -98.6794 130.1153 -3.4969 -37.6561 -172.3141 72.276 74.6697 -59.9883 -175.3982 51.888 163.8551 -61.2555 50.7117 -3.8679 132.3328 -109.5811 108.8187 -114.9806 3.1055 176.2806 64.0759 63.0033 -49.2014 154.5074 44.2969 -82.151 44.5716 -65.639 167.9132 -72.5292 51.292 176.794 40.9212 164.7425 -69.7555 71.3892 -43.4227 -37.8459 -152.6578 -162.5209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0259931619 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:.7082,-1.4376,-.3102;.9533,-2.3163,-.6802;.2489,-1.6014,.5479;1.5578,1.4823,.59;1.3213,-4.4901,-.7021;-3.4743,.0223,.2635;-.5301,-1.5991,2.0896;.1794,-1.6941,2.7325;.8279,2.2197,.6389;.0472,1.8301,1.1682;-.7717,-.6544,2.1319;.4911,2.3583,-.3307;1.3668,-3.8316,-1.4032;2.305,-3.7812,-1.6147;2.5187,.3624,.4541;1.9368,-.3774,.1426;-2.942,.7771,-.0094;-2.3382,.4231,-.6969;-1.1336,1.1311,1.8761;-1.4913,1.6368,2.6146;-1.8706,1.0446,1.2084;-1.0274,-.0437,-1.7725;-.3857,-.6118,-1.2739;-1.2328,-.5137,-2.5871;.0094,2.4334,-1.7395;-.7473,3.0304,-1.7518;-.3733,1.5324,-1.8727;3.0884,.5683,-.2957; 0.000000 0.984485 0.000000 0.987004 1.586039 0.000000 3.171449 4.050749 3.350306 0.000000 3.138092 2.204819 3.325230 6.115197 0.000000 4.466962 5.095514 4.071842 5.249808 6.655293 0.000000 2.705253 3.222798 1.727292 4.012894 4.424816 3.825184 0.000000 3.098964 3.554205 2.187652 4.071892 4.573603 4.731990 0.962158 0.000000 3.780280 4.725568 3.865781 1.038655 6.860246 4.845445 4.304843 4.485713 0.000000 3.646944 4.629302 3.492959 1.654419 6.713156 4.060512 3.597454 3.858072 1.020486 0.000000 2.960987 3.693993 2.108916 3.517104 5.208148 3.354574 0.975989 1.531731 3.612267 2.787903 0.000000 3.802086 4.710385 4.063214 1.659091 6.908517 4.640541 4.749864 5.089403 1.035672 1.650023 4.090914 0.000000 2.712905 1.729098 3.167066 5.678668 0.962959 6.408397 4.558702 4.804451 6.409251 6.356754 5.211988 6.342847 0.000000 3.121523 2.201355 3.695355 5.755290 1.517606 7.169002 5.149825 5.269921 6.578023 6.657945 5.768855 6.529264 0.963019 0.000000 2.664998 3.303436 3.002909 1.481882 5.130083 6.005689 3.977110 3.859116 2.518386 2.961778 3.830902 2.951303 4.729311 4.636280 0.000000 1.684804 2.324588 2.124007 1.949940 4.243468 5.427186 3.371715 3.395505 2.867141 3.081407 3.371913 3.130115 3.827037 3.848333 0.991443 0.000000 4.280072 5.019275 4.018681 4.594004 6.811712 0.963059 3.983611 4.834029 4.088213 3.380972 3.368183 3.793406 6.461341 7.133413 5.496003 5.015816 0.000000 3.590568 4.282458 3.513050 4.237554 6.126371 1.540693 3.888833 4.752022 3.877638 3.338912 3.408413 3.447341 5.685868 6.330697 4.991801 4.429580 0.981079 0.000000 3.843152 4.772234 3.337922 3.003486 6.653654 3.051045 2.804194 3.230930 2.561863 1.544041 1.839671 3.002589 6.452423 6.938241 3.993970 3.834988 2.636431 2.927893 0.000000 4.779509 5.697256 4.217263 3.663321 7.513312 3.473647 3.416199 3.728269 3.101923 2.120500 2.449573 3.622866 7.363054 7.851918 4.729871 4.681763 3.119077 3.627101 0.963885 0.000000 3.888142 4.778868 3.454011 3.511130 6.668726 2.123629 3.092375 3.745154 2.997840 2.072841 2.224267 3.110026 6.409303 6.978091 4.505592 4.201677 1.643906 2.057908 0.998268 1.572203 0.000000 2.663354 3.206507 3.072442 3.820132 5.141340 3.183875 4.193121 4.947258 3.792056 3.648771 3.960179 3.186577 4.496362 5.009842 4.206863 3.544805 2.729092 1.758712 3.834521 4.720754 3.283466 0.000000 1.675387 2.247401 2.168153 3.411235 4.275740 3.507938 3.508325 4.188278 3.626119 3.480529 3.427885 3.237268 3.668094 4.171366 3.517158 2.730424 3.172228 2.283984 3.676872 4.625877 3.333267 0.991608 0.000000 3.131251 3.415381 3.634088 4.676027 5.088057 3.665783 4.852099 5.628981 4.703680 4.608032 4.743575 4.038768 4.378096 4.912947 4.908149 4.185210 3.351482 2.381739 4.757648 5.634607 4.152239 0.962634 1.565793 0.000000 4.185184 4.957177 4.644325 2.954427 7.122715 4.686366 5.586977 6.088066 2.524355 2.969879 5.013307 1.490835 6.419224 6.626181 3.923973 3.893322 3.801030 3.261871 4.009402 4.673866 3.762115 2.685551 3.105885 3.308644 0.000000 4.915155 5.712070 5.266339 3.632275 7.870120 4.532827 6.019547 6.579366 2.975477 3.255440 5.353640 2.001218 7.188718 7.465376 4.759226 4.733455 3.595851 3.231350 4.113146 4.643340 3.737325 3.086859 3.691172 3.673440 0.963870 0.000000 3.525859 4.242059 4.008421 3.129939 6.364990 4.057104 5.052777 5.650122 2.867626 3.084233 4.580192 1.951211 5.658728 5.955981 3.891868 3.611850 3.262020 2.544395 3.846119 4.625640 3.460212 1.709370 2.226319 2.331452 0.987959 1.548667 0.000000 3.112807 3.609392 3.671859 1.990688 5.373610 6.609166 4.845738 4.769839 2.951373 3.603369 4.721173 3.154556 4.852820 4.612106 0.963985 1.553351 6.040879 5.443429 4.781105 5.530438 5.204007 4.415424 3.797244 5.009405 3.878635 4.784830 3.924319 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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3.76458 3.86810 3.87715 3.88960 3.90974 3.91402 3.92913 3.93462 3.94624 3.95554 3.98676 4.96140 4.97930 4.98480 5.00426 5.01397 5.02762 5.03884 5.07956 5.17841 5.35879 5.37783 5.39185 5.40543 5.41584 5.46613 5.48198 5.52323 5.59261 5.63822 5.65841 5.67090 5.67509 5.67867 5.69209 5.75129 5.76251 5.78239 49.86220 49.86813 49.88228 49.89528 49.91027 49.92103 49.93468 49.95726 49.98999 1-A. 2.3877 0.5678 -0.3715 2.4822 -21.3437 -49.7060 -48.4396 -8.7211 -1.4798 -4.3943 18.4861 -9.8762 -8.6098 -8.7211 -1.4798 -4.3943 112.8781 -0.9059 16.2349 5.9074 -7.5513 -28.4012 -11.1447 23.3134 -5.0911 10.8352 -690.2421 -727.5037 -589.7931 -20.4400 -67.1099 -120.7556 79.8727 -1.4219 -74.7212 -311.8187 -385.1811 -233.5436 -83.8237 15.5684 2.2145 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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5.767272 2.908464 3.125597 4.629505 2.001689 5.894877 6.198591 3.981744 3.691521 3.205132 2.497256 3.895139 4.658906 3.487022 1.745228 2.286103 2.384183 0.986929 1.557931 0.000000 3.190575 3.651954 3.700433 2.071561 5.425491 6.739209 4.858712 4.849466 3.038417 3.688277 4.737796 3.280016 4.869541 4.641242 0.966042 1.563285 6.130278 5.535853 4.891719 5.644762 5.304005 4.537392 3.917966 5.145752 4.052704 4.972251 4.110800 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= 1.79D-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 9.39377753e-01 2.23403180e-01 -1.46153772e-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 -0.000077117 0.000188703 0.000272594 -0.000213570 0.000155718 0.000062901 0.000169745 -0.000255075 -0.000122806 -0.002187131 0.001840950 -0.000082059 -0.001119249 -0.002782778 0.002440116 -0.002311425 -0.001714371 0.000739923 -0.001905145 -0.001921324 -0.000813148 0.002337801 -0.001271823 0.002659434 0.000779486 0.000225967 0.000391851 0.001161025 0.000464426 -0.000489207 -0.000872962 0.003755041 0.000029901 0.000760691 -0.000358460 0.002644020 -0.001377858 0.000463780 -0.001426475 0.003404605 0.000385601 -0.001758576 0.001950634 -0.000743819 0.001543888 -0.001020826 -0.001149161 -0.000615457 -0.001597880 0.001811632 0.000169715 0.002096597 -0.000525548 -0.002437431 -0.000204539 -0.001411989 0.000459902 -0.000534190 0.001102104 0.001931087 0.000491071 0.000086954 0.000457566 -0.000739777 0.001527630 0.000134943 0.000785906 -0.000879243 0.000327337 -0.000686267 -0.001165482 -0.002258921 0.001165947 0.000686721 -0.001749581 -0.001786123 0.002238293 -0.000845019 -0.000985007 -0.001254648 -0.000173568 0.002515556 0.000500201 -0.001492931 0.003755041 0.001418268 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.768589119268 -688.768589941409 -0.000000822141 -688.768589947185 -0.000000005776 -688.768589949085 -0.000000001900 -688.768589949387 -0.000000000302 -688.768589949376 0.000000000011 -688.768589949 6 6.863538137153e+02 -2.831901117559e+03 8.479266185968e+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) PT24874.400S Tue Aug 1 12:50:31 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 -0.902133 0.510196 0.438540 0.502620 0.321792 0.319446 -0.695971 0.312147 -0.664237 0.454961 0.390547 0.514335 -0.637422 0.322936 -0.723345 0.433104 -0.728322 0.420369 -0.770101 0.349371 0.467672 -0.740459 0.400304 0.348923 -0.711428 0.320903 0.421628 0.323623 1.00000 -19.17655 -19.14281 -19.14074 -19.13824 -19.13713 -19.13435 -19.12953 -19.12828 -19.12443 -1.08186 -1.03472 -1.03240 -1.03031 -1.02596 -1.01849 -1.01577 -1.00898 -1.00120 -0.57559 -0.57262 -0.55519 -0.54952 -0.54721 -0.54193 -0.54096 -0.53718 -0.53479 -0.53058 -0.44744 -0.43876 -0.43339 -0.41447 -0.40925 -0.40759 -0.39606 -0.39533 -0.37922 -0.34517 -0.33953 -0.33793 -0.33688 -0.33349 -0.33009 -0.32752 -0.32445 -0.00068 0.02782 0.04073 0.04566 0.06084 0.06937 0.07827 0.10125 0.10551 0.11196 0.11682 0.13093 0.13261 0.13316 0.14308 0.14488 0.14868 0.15099 0.15966 0.17022 0.17292 0.18341 0.18463 0.18993 0.19269 0.20646 0.20921 0.21817 0.22087 0.22812 0.23107 0.23662 0.24672 0.25075 0.25908 0.26809 0.27214 0.27400 0.28322 0.28610 0.29065 0.29839 0.30348 0.30893 0.31926 0.32366 0.33479 0.36428 0.39121 0.40348 0.41570 0.42693 0.43715 0.46050 0.48085 0.48436 0.49367 0.50984 0.52402 0.52592 0.53771 0.54673 0.55738 0.56207 0.57108 0.58551 0.60801 0.60929 0.62447 0.63252 0.64991 0.67009 0.69416 0.71107 0.90900 0.91642 0.93025 0.94192 0.95602 0.96168 0.97924 0.98894 0.99532 1.00862 1.02617 1.03833 1.04399 1.04600 1.05380 1.05787 1.06851 1.07604 1.08023 1.08604 1.09901 1.10340 1.11515 1.13175 1.13366 1.14144 1.16633 1.19465 1.20507 1.23735 1.25371 1.25459 1.26542 1.28138 1.28748 1.30483 1.31568 1.32928 1.33806 1.34475 1.35409 1.36664 1.37650 1.38405 1.41159 1.42012 1.43190 1.44837 1.46409 1.47135 1.50150 1.53176 1.55071 1.55964 1.57785 1.59023 1.59992 1.60407 1.61172 1.62728 1.63508 1.66557 1.67308 1.67576 1.68193 1.70709 1.74704 1.76832 1.78025 1.78645 1.85588 1.87741 1.88888 1.96889 2.00858 2.01348 2.01975 2.03186 2.04170 2.05437 2.08559 2.18849 2.21803 2.23428 2.26864 2.28965 2.31648 2.33806 2.34512 2.38600 2.39964 2.43004 2.44805 2.54457 2.56382 2.57241 2.57761 2.60922 2.61214 2.63360 2.64656 2.69446 2.70189 2.73071 2.73999 2.75214 2.78663 2.80622 2.82553 2.82782 2.84169 2.89138 3.07584 3.07987 3.08947 3.09948 3.10086 3.11632 3.11947 3.12375 3.13483 3.13855 3.14568 3.15393 3.16672 3.17140 3.18095 3.19625 3.27701 3.28247 3.29377 3.30092 3.30332 3.30719 3.31077 3.32130 3.32692 3.34034 3.50656 3.66608 3.66859 3.68109 3.69689 3.71186 3.73567 3.74175 3.75170 3.85422 3.86802 3.87122 3.90267 3.90570 3.91884 3.92612 3.93556 3.94052 3.97174 4.96087 4.97268 4.98044 5.00358 5.01373 5.02057 5.03339 5.07994 5.15352 5.36056 5.36973 5.37992 5.39078 5.40710 5.45322 5.47936 5.50953 5.58931 5.62629 5.65074 5.65990 5.66608 5.67068 5.68830 5.72881 5.73240 5.74251 49.85360 49.86079 49.87692 49.89275 49.90475 49.91110 49.92835 49.94563 49.97066 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 -0.877328 0.496406 0.427617 0.506733 0.323439 0.319729 -0.702761 0.313620 -0.643635 0.463999 0.388462 0.507711 -0.645175 0.323551 -0.732558 0.426757 -0.724292 0.411849 -0.749760 0.348756 0.450535 -0.734589 0.395081 0.351491 -0.713250 0.323397 0.414283 0.329933 1.00000 7.66110741e-01 1.32325147e-01 -1.86520235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9473 0.3363 -0.4741 2.0322 -18.0566 -47.7905 -47.1512 -8.0528 -2.3390 -4.2111 19.6095 -10.1244 -9.4851 -8.0528 -2.3390 -4.2111 121.4176 0.7396 25.9437 3.5909 -4.8018 -29.2992 -11.8763 19.4132 -11.9532 11.9799 -650.4902 -759.4745 -620.2906 -2.2490 -59.6624 -120.5974 71.0177 -3.7758 -70.4685 -284.2488 -412.4772 -184.9888 -73.3333 -10.5179 -1.3582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7685899 3.792E-9 3.173E-5 -0.9414766,4.2154678,-3.2739912,-13.0153343,-3.4675681,3.4685182 C01 [X(H19O9)] 0.3577298 -0.7050589 0.1189402 -0.000054519 0.000022994 -0.000025434 0.000013446 -0.000018203 0.000045068 0.000015749 -0.000021264 -0.000012190 0.000001668 -0.000042307 0.000007606 -0.000011948 0.000043071 -0.000007030 0.000010821 0.000034653 -0.000023915 -0.000022018 0.000013861 0.000050728 -0.000022280 -0.000031577 -0.000045119 0.000081115 0.000065915 0.000020226 -0.000040643 -0.000055270 0.000018027 -0.000001383 -0.000026976 -0.000029053 -0.000025676 -0.000021727 -0.000012595 0.000006052 -0.000046283 -0.000048780 -0.000032675 -0.000008080 0.000002473 0.000007206 -0.000043596 -0.000051698 0.000021897 0.000022630 0.000049735 -0.000022188 -0.000018435 -0.000013446 -0.000008988 0.000026454 0.000044422 0.000045517 0.000000236 0.000016461 -0.000039350 -0.000011602 -0.000013684 -0.000013550 0.000030237 -0.000024013 0.000049131 -0.000015974 -0.000036010 -0.000033318 0.000040154 -0.000014224 0.000007022 0.000025721 -0.000001913 -0.000031084 -0.000009467 0.000024265 0.000051392 -0.000000757 0.000005747 0.000057966 0.000053920 0.000019011 -0.000009364 -0.000008330 0.000055334 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:.6738,-1.4839,-.3525;.9502,-2.3685,-.6777;.2452,-1.6193,.5242;1.5475,1.4745,.5796;1.4487,-4.6235,-.6886;-3.5427,.0723,.1896;-.5204,-1.556,2.1236;.1489,-1.7173,2.8002;.8355,2.213,.6648;.0602,1.8332,1.2046;-.7254,-.6,2.1883;.4801,2.3885,-.2812;1.481,-3.9314,-1.3621;2.4132,-3.8751,-1.6098;2.5279,.3148,.4224;1.9462,-.4067,.0719;-2.9514,.805,-.0241;-2.3514,.4571,-.7214;-1.1473,1.1556,1.9367;-1.5048,1.6734,2.6697;-1.8771,1.063,1.268;-1.0594,-.0261,-1.8412;-.4284,-.6158,-1.358;-1.2848,-.4787,-2.6634;-.0526,2.4996,-1.7224;-.7792,3.1338,-1.7775;-.4584,1.6121,-1.8697;3.1664,.5064,-.2768; Gaussian 16 GINC-DEPAZ08 LAMSABHI Optimization basicity/ CONF61 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:.6738,-1.4839,-.3525;.9502,-2.3685,-.6777;.2452,-1.6193,.5242;1.5475,1.4745,.5796;1.4487,-4.6235,-.6886;-3.5427,.0723,.1896;-.5204,-1.556,2.1236;.1489,-1.7173,2.8002;.8355,2.213,.6648;.0602,1.8332,1.2046;-.7254,-.6,2.1883;.4801,2.3885,-.2812;1.481,-3.9314,-1.362;2.4132,-3.8751,-1.6098;2.5279,.3148,.4224;1.9463,-.4067,.0719;-2.9514,.805,-.0241;-2.3514,.4571,-.7214;-1.1473,1.1556,1.9367;-1.5048,1.6734,2.6697;-1.8771,1.063,1.268;-1.0594,-.0261,-1.8412;-.4284,-.6158,-1.358;-1.2848,-.4787,-2.6634;-.0526,2.4996,-1.7224;-.7792,3.1338,-1.7775;-.4584,1.6121,-1.8697;3.1664,.5064,-.2768; Optimization basicity/ CONF61 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/CONF61/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 R30 1 1 1 1 2 3 4 4 5 6 7 7 9 9 10 11 12 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 16 23 13 7 9 15 13 17 8 11 10 12 19 19 25 14 16 28 18 21 22 20 21 23 24 27 26 27 0.9822 0.9852 1.7204 1.7261 1.7869 1.7743 1.0293 1.5266 0.9662 0.9654 0.9653 0.9799 1.0182 1.0258 1.5663 1.823 1.5404 0.9662 0.9908 0.966 0.9835 1.7001 1.7768 0.966 0.9942 0.9896 0.9652 1.7452 0.9661 0.9869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 2 2 2 3 3 16 3 3 8 4 4 10 2 2 5 4 4 16 6 6 18 10 10 10 11 11 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 16 23 16 23 23 8 11 11 10 12 12 5 14 14 16 28 28 18 21 21 11 20 21 20 21 21 23 24 27 24 27 27 26 27 27 107.0564 115.9426 116.0918 100.8548 108.0372 107.5222 109.0681 100.6418 105.1772 107.6383 106.6223 106.7928 110.4666 109.4969 104.6399 102.2742 110.3876 106.0394 105.1984 109.5024 101.943 107.6214 114.0848 106.9654 119.8064 99.9597 106.7838 108.5371 119.6431 90.3103 106.5855 110.3469 120.4433 111.1508 102.5324 105.8207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 9 9 7 9 1 17 17 1 22 1 1 9 9 7 9 1 17 17 1 22 2 3 4 10 11 12 16 18 21 23 27 2 3 4 10 11 12 16 18 21 23 27 13 7 15 19 19 25 15 22 19 22 25 13 7 15 19 19 25 15 22 19 22 25 24 4 7 1 15 1 10 7 1 9 4 24 4 7 1 15 1 10 7 1 9 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.568 177.088 175.5289 175.8337 174.2759 168.1169 176.0191 171.9852 172.9272 169.8049 176.9621 176.7519 177.3614 182.2192 168.9287 179.9957 177.1803 188.4639 177.4594 182.7585 182.567 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 16 16 23 23 3 3 16 16 23 23 2 2 3 3 23 23 2 2 2 3 3 3 16 16 16 3 3 3 8 8 8 10 10 12 12 4 4 4 12 12 12 4 4 10 10 6 6 6 18 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 8 11 8 11 8 11 5 14 5 14 5 14 4 28 4 28 4 28 18 24 27 18 24 27 18 24 27 10 20 21 10 20 21 16 28 16 28 11 20 21 11 20 21 26 27 26 27 10 11 20 10 11 20 23 24 27 23 24 27 12 26 12 26 12 26 73.4597 -177.5977 -48.5482 60.3943 -158.7476 -49.8051 -12.9024 -127.9416 99.8181 -15.2211 -134.3813 110.5795 171.5249 56.8783 -73.5425 171.8109 37.7424 -76.9042 128.9021 -2.3032 -135.9155 8.052 -123.1532 103.2345 -98.6794 130.1153 -3.4969 -37.6561 -172.3141 72.276 74.6697 -59.9883 -175.3982 51.888 163.8551 -61.2555 50.7117 -3.8679 132.3328 -109.5811 108.8187 -114.9806 3.1055 176.2806 64.0759 63.0033 -49.2014 154.5074 44.2969 -82.151 44.5716 -65.639 167.9132 -72.5292 51.292 176.794 40.9212 164.7425 -69.7555 71.3892 -43.4227 -37.8459 -152.6578 -162.5209 82.6672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00074 0.00095 0.00112 0.00124 0.00138 0.00172 0.00227 0.00251 0.00285 0.00319 0.00414 0.00426 0.00488 0.00524 0.00537 0.00636 0.00724 0.00786 0.00815 0.00892 0.00941 0.00977 0.01036 0.01093 0.01106 0.01177 0.01257 0.01268 0.01329 0.01372 0.01393 0.01417 0.01503 0.01615 0.01640 0.01702 0.01753 0.01788 0.01918 0.02044 0.02198 0.02210 0.02413 0.02584 0.02723 0.03084 0.03137 0.03535 0.03786 0.04396 0.04506 0.05149 0.05384 0.05747 0.05911 0.06368 0.06640 0.07546 0.31050 0.33302 0.34434 0.39764 0.41273 0.42479 0.42959 0.43738 0.45185 0.45646 0.46713 0.52157 0.52375 0.52389 0.52438 0.52534 0.52541 0.52602 0.52700 Angle between quadratic step and forces= 75.80 degrees. 1 2 3 0.00639482 0.00007118 0.00000001 0.00007276 0.00000456 0.00000456 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 R30 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 A54 A55 A56 A57 A58 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85602 1.86171 3.25105 3.26183 3.37672 3.35295 1.94518 2.88491 1.82586 1.82442 1.82416 1.85168 1.92410 1.93841 2.95984 3.44501 2.91100 1.82589 1.87235 1.82556 1.85847 3.21268 3.35759 1.82546 1.87879 1.87014 1.82390 3.29800 1.82558 1.86502 1.86849 2.02358 2.02618 1.76025 1.88560 1.87662 1.90360 1.75653 1.83569 1.87864 1.86091 1.86389 1.92801 1.91108 1.82631 1.78502 1.92663 1.85074 1.83606 1.91118 1.77924 1.87835 1.99116 1.86690 2.09102 1.74463 1.86373 1.89433 2.08817 1.57621 1.86027 1.92592 2.10213 1.93995 1.78953 1.84692 3.10431 2.97697 3.09077 3.06356 3.06888 3.04169 2.93419 3.07211 3.00171 3.01815 2.96365 3.08857 3.08490 3.09554 3.18033 2.94836 3.14152 3.09238 3.28931 3.09725 3.18974 3.18640 1.28211 -3.09967 -0.84733 1.05408 -2.77067 -0.86926 -0.22519 -2.23300 1.74216 -0.26566 -2.34540 1.92998 2.99367 0.99271 -1.28356 2.99867 0.65873 -1.34223 2.24977 -0.04020 -2.37217 0.14053 -2.14943 1.80178 -1.72228 2.27094 -0.06103 -0.65722 -3.00745 1.26145 1.30323 -1.04699 -3.06128 0.90562 2.85981 -1.06911 0.88509 -0.06751 2.30964 -1.91255 1.89924 -2.00679 0.05420 3.07668 1.11833 1.09962 -0.85873 2.69666 0.77313 -1.43381 0.77792 -1.14562 2.93064 -1.26587 0.89521 3.08564 0.71421 2.87530 -1.21746 1.24598 -0.75787 -0.66054 -2.66438 -2.83652 1.44282 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00151 0.00151 0.00168 0.00068 -0.00007 0.00047 -0.00001 -0.00004 -0.00004 -0.00008 0.00024 0.00028 -0.00059 0.00082 -0.00123 0.00001 -0.00017 -0.00008 -0.00017 -0.00010 0.00205 0.00001 0.00006 -0.00025 -0.00002 -0.00004 -0.00006 -0.00012 -0.00078 -0.00458 0.00484 -0.00242 0.00148 0.00078 -0.00359 -0.00096 0.00025 -0.00035 -0.00032 -0.00046 -0.01113 0.00019 -0.00040 -0.00028 0.00009 0.00023 0.00000 0.00013 -0.00028 -0.00167 0.00080 0.00046 0.00029 0.00071 -0.00048 -0.00208 0.00021 0.00145 0.00006 -0.00100 0.00109 0.00089 0.00068 0.00017 0.00282 0.00058 0.00007 0.00019 0.00132 0.00029 0.00031 0.00052 0.00103 -0.00108 0.00104 0.00325 0.00116 -0.00007 0.00000 -0.00060 0.00073 -0.00015 -0.00043 0.00111 -0.00001 0.00038 -0.00474 -0.00574 0.00267 0.00166 0.00214 0.00114 -0.02221 -0.01490 -0.02974 -0.02243 -0.02616 -0.01885 0.00399 0.00387 -0.00066 -0.00079 0.00032 0.00019 0.00105 0.00201 0.00137 -0.00252 -0.00156 -0.00221 -0.00052 0.00044 -0.00020 -0.00329 -0.00329 -0.00296 -0.00746 -0.00746 -0.00713 0.00035 0.00051 0.00117 0.00134 0.00195 0.00147 0.00158 0.00129 0.00081 0.00093 0.00077 -0.00028 0.00136 0.00031 -0.00212 -0.00084 -0.00097 -0.00212 -0.00084 -0.00097 0.00273 0.00103 0.00347 0.00288 0.00117 0.00361 -0.00235 -0.00377 -0.00049 -0.00192 -0.00069 -0.00211 0.00003 -0.00003 0.00151 0.00151 0.00168 0.00068 -0.00007 0.00047 -0.00001 -0.00004 -0.00004 -0.00008 0.00024 0.00028 -0.00059 0.00082 -0.00123 0.00001 -0.00017 -0.00008 -0.00017 -0.00010 0.00205 0.00001 0.00006 -0.00025 -0.00002 -0.00004 -0.00006 -0.00012 -0.00080 -0.00459 0.00485 -0.00243 0.00148 0.00079 -0.00359 -0.00096 0.00024 -0.00035 -0.00032 -0.00047 -0.01115 0.00017 -0.00043 -0.00028 0.00009 0.00023 0.00000 0.00013 -0.00028 -0.00168 0.00080 0.00046 0.00029 0.00071 -0.00048 -0.00208 0.00020 0.00144 0.00006 -0.00100 0.00109 0.00089 0.00068 0.00017 0.00283 0.00059 0.00007 0.00019 0.00132 0.00029 0.00031 0.00052 0.00103 -0.00108 0.00104 0.00325 0.00116 -0.00007 0.00000 -0.00060 0.00072 -0.00015 -0.00043 0.00111 -0.00001 0.00039 -0.00474 -0.00574 0.00267 0.00166 0.00214 0.00114 -0.02220 -0.01491 -0.02973 -0.02244 -0.02615 -0.01886 0.00399 0.00386 -0.00066 -0.00079 0.00032 0.00019 0.00105 0.00201 0.00137 -0.00253 -0.00157 -0.00221 -0.00051 0.00044 -0.00020 -0.00329 -0.00329 -0.00296 -0.00746 -0.00746 -0.00713 0.00035 0.00051 0.00117 0.00134 0.00195 0.00147 0.00158 0.00129 0.00081 0.00093 0.00077 -0.00028 0.00136 0.00031 -0.00212 -0.00084 -0.00097 -0.00212 -0.00084 -0.00097 0.00273 0.00103 0.00347 0.00288 0.00117 0.00362 -0.00235 -0.00377 -0.00049 -0.00192 -0.00069 -0.00211 1.85604 1.86169 3.25256 3.26334 3.37840 3.35364 1.94512 2.88538 1.82585 1.82438 1.82412 1.85160 1.92434 1.93869 2.95924 3.44583 2.90977 1.82590 1.87218 1.82548 1.85830 3.21259 3.35964 1.82547 1.87885 1.86989 1.82389 3.29796 1.82551 1.86491 1.86769 2.01899 2.03103 1.75782 1.88708 1.87740 1.90001 1.75557 1.83593 1.87829 1.86060 1.86342 1.91686 1.91126 1.82588 1.78474 1.92672 1.85097 1.83606 1.91131 1.77896 1.87667 1.99196 1.86736 2.09130 1.74533 1.86325 1.89225 2.08837 1.57766 1.86033 1.92492 2.10322 1.94083 1.79021 1.84709 3.10715 2.97756 3.09084 3.06375 3.07020 3.04198 2.93450 3.07263 3.00273 3.01706 2.96470 3.09182 3.08606 3.09547 3.18033 2.94777 3.14224 3.09223 3.28889 3.09836 3.18972 3.18678 1.27738 -3.10541 -0.84466 1.05574 -2.76853 -0.86812 -0.24739 -2.24792 1.71243 -0.28809 -2.37154 1.91112 2.99766 0.99658 -1.28422 2.99788 0.65905 -1.34204 2.25082 -0.03819 -2.37080 0.13801 -2.15100 1.79957 -1.72279 2.27139 -0.06123 -0.66052 -3.01074 1.25849 1.29577 -1.05445 -3.06841 0.90597 2.86032 -1.06794 0.88642 -0.06556 2.31111 -1.91097 1.90053 -2.00598 0.05513 3.07744 1.11805 1.10098 -0.85841 2.69455 0.77229 -1.43478 0.77580 -1.14645 2.92967 -1.26314 0.89625 3.08911 0.71709 2.87647 -1.21385 1.24363 -0.76164 -0.66103 -2.66630 -2.83721 1.44071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.046943 0.006396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.294419e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 608.8649478067 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) -0.0251470779 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982162 0.000000 0.985177 1.582036 0.000000 3.222448 4.087281 3.357141 0.000000 3.251276 2.309518 3.456154 6.229288 0.000000 4.527051 5.186102 4.161839 5.294135 6.909117 0.000000 2.749934 3.266463 1.774307 3.980408 4.603870 3.940226 0.000000 3.204563 3.627866 2.280145 4.132131 4.723038 4.862648 0.965305 0.000000 3.837713 4.775491 3.880001 1.029345 6.996132 4.896612 4.262795 4.525299 0.000000 3.715439 4.689307 3.523772 1.652697 6.870387 4.136623 3.559249 3.893591 1.018190 0.000000 3.032313 3.761562 2.179549 3.472396 5.403019 3.519044 0.979868 1.545064 3.559544 2.739602 0.000000 3.877888 4.796564 4.094624 1.647977 7.090330 4.665718 4.726818 5.144161 1.025764 1.640852 4.059926 0.000000 2.767900 1.786884 3.229749 5.744432 0.966203 6.608704 4.668826 4.899059 6.502224 6.468232 5.345293 6.489348 0.000000 3.213111 2.297610 3.787193 5.844708 1.529390 7.368329 5.284136 5.406517 6.687857 6.785451 5.916322 6.688375 0.966219 0.000000 2.696955 3.301432 2.993639 1.526626 5.175588 6.079830 3.960527 3.929727 2.554547 3.001122 3.813030 2.998093 4.723482 4.658154 0.000000 1.720383 2.324380 2.137441 1.988821 4.313716 5.511023 3.408014 3.520172 2.906499 3.139634 3.413856 3.176030 3.833652 3.882795 0.990807 0.000000 4.299885 5.071568 4.049168 4.588359 7.019358 0.965441 4.012059 4.893962 4.098555 3.411314 3.438628 3.787989 6.623454 7.293601 5.519268 5.046234 0.000000 3.613196 4.345837 3.550293 4.234260 6.344629 1.548259 3.936809 4.835358 3.893738 3.379204 3.496794 3.455625 5.861468 6.500642 5.013546 4.454772 0.983462 0.000000 3.940055 4.863540 3.410906 3.034049 6.857865 3.156527 2.789372 3.267940 2.582128 1.566279 1.823022 3.014600 6.608191 7.110761 4.062874 3.935521 2.687545 3.000556 0.000000 4.883481 5.793850 4.301997 3.704667 7.723505 3.587108 3.419929 3.774710 3.128548 2.149711 2.450971 3.627579 7.522240 8.028081 4.812294 4.794238 3.178678 3.700783 0.965992 0.000000 3.952132 4.853237 3.500209 3.517246 6.872060 2.217712 3.071061 3.765937 3.007431 2.085776 2.222346 3.116628 6.567933 7.146485 4.547340 4.267108 1.700079 2.132945 0.994213 1.573611 0.000000 2.710212 3.298315 3.136061 3.861098 5.362364 3.209487 4.283732 5.085520 3.858068 3.740045 4.083896 3.260981 4.683429 5.189106 4.255432 3.583106 2.751798 1.776761 3.959462 4.841031 3.394380 0.000000 1.726086 2.331359 2.236741 3.468086 4.475866 3.545042 3.607414 4.340126 3.700173 3.578188 3.558765 3.318209 3.826125 4.331396 3.574264 2.779783 3.188020 2.292224 3.809192 4.756201 3.436933 0.989638 0.000000 3.191623 3.536851 3.715078 4.727960 5.343302 3.679858 4.965816 5.782705 4.776807 4.702707 4.885347 4.124345 4.611308 5.130342 4.968707 4.233957 3.375074 2.405154 4.883746 5.755172 4.264144 0.965167 1.567236 0.000000 4.274622 5.078899 4.701115 2.984999 7.352657 4.661325 5.608701 6.186775 2.563129 3.003997 5.035236 1.540437 6.621182 6.835894 4.004005 3.957407 3.762817 3.233927 4.048912 4.699152 3.786122 2.721594 3.159068 3.357697 0.000000 5.046304 5.871620 5.379470 3.704441 8.144071 4.569354 6.105673 6.734228 3.069245 3.359926 5.447192 2.092874 7.429618 7.703541 4.870632 4.835636 3.635397 3.279032 4.224245 4.736788 3.842983 3.173002 3.789300 3.753784 0.966053 0.000000 3.628888 4.387479 4.082542 3.168841 6.626827 4.015560 5.097707 5.767272 2.908464 3.125597 4.629505 2.001689 5.894877 6.198591 3.981744 3.691521 3.205132 2.497256 3.895139 4.658906 3.487022 1.745228 2.286103 2.384183 0.986929 1.557931 0.000000 3.190575 3.651954 3.700433 2.071561 5.425491 6.739209 4.858712 4.849466 3.038417 3.688277 4.737796 3.280016 4.869541 4.641242 0.966042 1.563285 6.130278 5.535853 4.891719 5.644762 5.304005 4.537392 3.917966 5.145752 4.052704 4.972251 4.110800 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:1.6492,-.036,.1024;2.6003,-.029,.3473;1.4554,.8284,-.3288;-.7106,-1.381,-1.6316;4.8185,.6077,.4368;-1.6779,2.4875,1.8509;.8348,2.2587,-1.1756;1.1801,2.2661,-2.077;-1.6924,-1.1662,-1.4091;-1.7768,-.1545,-1.3306;-.1112,2.0196,-1.2653;-1.873,-1.5519,-.4759;4.315,-.1097,.8434;4.7142,-.9171,.4935;.7731,-1.6377,-1.8828;1.2021,-1.1293,-1.1485;-2.0333,1.6381,1.5604;-1.361,.9721,1.828;-1.8167,1.3952,-1.1074;-2.5365,1.842,-1.5716;-1.9653,1.5447,-.1358;-.2021,-.3552,2.0559;.5323,-.2476,1.4013;.2135,-.4835,2.9175;-2.0059,-2.0773,.966;-2.8823,-1.889,1.3262;-1.3804,-1.4983,1.4634;.9856,-2.5666,-1.724; 0.7935594 0.5126290 0.4966180 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= 1.79D-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 -688.768589949403 -688.768589949 1 6.863538122631e+02 -2.831901093189e+03 8.479265956791e+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= 3.62D+01 1.02D+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= 1.09D+00 1.27D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.13D-02 1.46D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.80D-05 4.88D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.51D-08 1.93D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.14D-11 5.24D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.41D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.559 -0.971 94.792 -0.702 -0.808 94.768 90.953 -0.957 88.735 -0.356 -0.734 88.280 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8230.799S Tue Aug 1 13:08:15 2023 -19.17655 -19.14281 -19.14074 -19.13824 -19.13713 -19.13435 -19.12953 -19.12828 -19.12443 -1.08186 -1.03472 -1.03240 -1.03031 -1.02596 -1.01849 -1.01577 -1.00898 -1.00120 -0.57559 -0.57262 -0.55519 -0.54952 -0.54721 -0.54193 -0.54096 -0.53718 -0.53479 -0.53058 -0.44744 -0.43876 -0.43339 -0.41447 -0.40925 -0.40759 -0.39606 -0.39533 -0.37922 -0.34517 -0.33953 -0.33793 -0.33688 -0.33349 -0.33009 -0.32752 -0.32445 -0.00068 0.02782 0.04073 0.04566 0.06084 0.06937 0.07827 0.10125 0.10551 0.11196 0.11682 0.13093 0.13261 0.13316 0.14308 0.14488 0.14868 0.15099 0.15966 0.17022 0.17292 0.18341 0.18463 0.18993 0.19269 0.20646 0.20921 0.21817 0.22087 0.22812 0.23107 0.23662 0.24672 0.25075 0.25908 0.26809 0.27214 0.27400 0.28322 0.28610 0.29065 0.29839 0.30348 0.30893 0.31926 0.32366 0.33479 0.36428 0.39121 0.40348 0.41570 0.42693 0.43715 0.46050 0.48085 0.48436 0.49367 0.50984 0.52402 0.52592 0.53771 0.54673 0.55738 0.56207 0.57108 0.58551 0.60801 0.60929 0.62447 0.63252 0.64991 0.67009 0.69416 0.71107 0.90900 0.91642 0.93025 0.94192 0.95602 0.96168 0.97924 0.98894 0.99532 1.00862 1.02617 1.03833 1.04399 1.04600 1.05380 1.05787 1.06851 1.07604 1.08023 1.08604 1.09901 1.10340 1.11515 1.13175 1.13366 1.14144 1.16633 1.19465 1.20507 1.23735 1.25371 1.25459 1.26542 1.28138 1.28748 1.30483 1.31568 1.32928 1.33806 1.34475 1.35409 1.36664 1.37650 1.38405 1.41159 1.42012 1.43190 1.44837 1.46409 1.47135 1.50150 1.53176 1.55071 1.55964 1.57785 1.59023 1.59992 1.60407 1.61172 1.62728 1.63508 1.66557 1.67308 1.67576 1.68193 1.70709 1.74704 1.76832 1.78025 1.78645 1.85588 1.87741 1.88888 1.96889 2.00858 2.01348 2.01975 2.03186 2.04170 2.05437 2.08559 2.18849 2.21803 2.23428 2.26864 2.28965 2.31648 2.33806 2.34512 2.38600 2.39964 2.43004 2.44805 2.54457 2.56382 2.57241 2.57761 2.60922 2.61214 2.63360 2.64656 2.69446 2.70189 2.73071 2.73999 2.75214 2.78663 2.80622 2.82553 2.82782 2.84169 2.89138 3.07584 3.07987 3.08947 3.09948 3.10086 3.11632 3.11947 3.12375 3.13483 3.13855 3.14568 3.15393 3.16672 3.17140 3.18095 3.19625 3.27701 3.28247 3.29377 3.30092 3.30332 3.30719 3.31077 3.32130 3.32692 3.34034 3.50656 3.66608 3.66859 3.68109 3.69689 3.71186 3.73567 3.74175 3.75170 3.85422 3.86802 3.87122 3.90267 3.90570 3.91884 3.92612 3.93556 3.94052 3.97174 4.96087 4.97268 4.98044 5.00358 5.01373 5.02057 5.03339 5.07994 5.15352 5.36056 5.36972 5.37992 5.39078 5.40710 5.45322 5.47936 5.50953 5.58931 5.62629 5.65074 5.65990 5.66608 5.67068 5.68830 5.72881 5.73240 5.74251 49.85360 49.86079 49.87692 49.89275 49.90475 49.91110 49.92835 49.94563 49.97066 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 -0.877327 0.496406 0.427617 0.506733 0.323439 0.319729 -0.702761 0.313620 -0.643635 0.463999 0.388462 0.507711 -0.645176 0.323551 -0.732558 0.426757 -0.724291 0.411849 -0.749760 0.348756 0.450535 -0.734589 0.395081 0.351491 -0.713250 0.323397 0.414283 0.329933 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 0.046696 -0.000679 0.834808 0.001814 0.024131 0.007286 0.049531 0.011983 0.024430 1.00000 7.66110595e-01 1.32325034e-01 -1.86520332e-01 9.75589199e+01 -9.70997876e-01 9.47920620e+01 -7.01820859e-01 -8.07681972e-01 9.47684748e+01 -11.1696 -6.5397 -0.0007 -0.0000 0.0004 14.5349 24.5556 35.5601 45.8353 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 22.3439 35.0032 45.6972 48.2418 51.9127 64.8267 73.9717 78.8009 86.6959 96.7255 110.8721 154.9811 192.5005 200.8692 213.1729 231.7783 240.7474 254.4448 265.6904 278.3436 285.5697 287.0995 292.5840 298.6373 304.3681 307.6076 314.9832 348.5580 375.2866 382.6270 407.7705 424.3576 478.8890 499.9395 507.0358 536.1325 633.5160 694.1428 708.4594 732.5796 746.5903 783.1884 796.9022 836.6770 850.4180 920.9696 977.9336 1006.1310 1368.4784 1595.2466 1601.9568 1611.8989 1614.3142 1624.2267 1626.5528 1634.7735 1641.1146 1736.9829 1753.1768 2514.4610 2623.8499 2828.8209 3212.0210 3262.5795 3279.1557 3362.7884 3403.1216 3444.8468 3460.0739 3509.2848 3773.0465 3817.4478 3818.0706 3819.9587 3824.4754 3828.0859 3830.3487 3854.6194 5.2495 5.2975 5.2340 5.1144 5.3773 5.2362 5.7318 5.7063 5.0411 1.0506 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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 -688.7685899 7.471E-10 3.172E-5 0.2318317 0.2547 -688.5138899 -688.5129458 -688.5890138 -0.9414765,4.2154686,-3.2739921,-13.0153353,-3.4675683,3.4685183 C01 [X(H19O9)] 0.3577298 -0.7050587 0.1189402 -1.1922913 0.0481756 -0.014851 0.0602041 -1.1649641 -0.1142514 -0.0181542 -0.1236642 -1.2161993 0.4688367 -0.210009 -0.0742456 -0.1828141 0.8523685 0.2224142 -0.080422 0.2661833 0.4597119 0.5235526 0.0027982 -0.2556269 -0.0124623 0.3228112 0.0584514 -0.253928 0.0220054 0.9594268 1.0329616 -0.6438006 -0.0735282 -0.6431054 1.0281692 0.1071081 -0.075033 0.1182577 0.3679872 0.3724173 0.0664732 -0.0294684 0.028147 0.3742444 0.0564961 -0.0066525 0.0504636 0.3932839 0.4079162 -0.0233503 0.0226083 -0.0603032 0.2999615 -0.008404 -0.0009253 -0.0431553 0.3970102 -0.8388971 0.0948944 0.2062264 0.1207723 -0.9985163 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0.000024262 0.000051395 -0.000000760 0.000005746 0.000057968 0.000053924 0.000019010 -0.000009363 -0.000008330 0.000055333 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:.6738,-1.4839,-.3525;.9502,-2.3685,-.6777;.2452,-1.6193,.5242;1.5475,1.4745,.5796;1.4487,-4.6235,-.6886;-3.5427,.0723,.1896;-.5204,-1.556,2.1236;.1489,-1.7173,2.8002;.8355,2.213,.6648;.0602,1.8332,1.2046;-.7254,-.6,2.1883;.4801,2.3885,-.2812;1.481,-3.9314,-1.3621;2.4132,-3.8751,-1.6098;2.5279,.3148,.4224;1.9462,-.4067,.0719;-2.9514,.805,-.0241;-2.3514,.4571,-.7214;-1.1473,1.1556,1.9367;-1.5048,1.6734,2.6697;-1.8771,1.063,1.268;-1.0594,-.0261,-1.8412;-.4284,-.6158,-1.358;-1.2848,-.4787,-2.6634;-.0526,2.4996,-1.7224;-.7792,3.1338,-1.7775;-.4584,1.6121,-1.8697;3.1664,.5064,-.2768; 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:.6738,-1.4839,-.3525;.9502,-2.3685,-.6777;.2452,-1.6193,.5242;1.5475,1.4745,.5796;1.4487,-4.6235,-.6886;-3.5427,.0723,.1896;-.5204,-1.556,2.1236;.1489,-1.7173,2.8002;.8355,2.213,.6648;.0602,1.8332,1.2046;-.7254,-.6,2.1883;.4801,2.3885,-.2812;1.481,-3.9314,-1.362;2.4132,-3.8751,-1.6098;2.5279,.3148,.4224;1.9463,-.4067,.0719;-2.9514,.805,-.0241;-2.3514,.4571,-.7214;-1.1473,1.1556,1.9367;-1.5048,1.6734,2.6697;-1.8771,1.063,1.268;-1.0594,-.0261,-1.8412;-.4284,-.6158,-1.358;-1.2848,-.4787,-2.6634;-.0526,2.4996,-1.7224;-.7792,3.1338,-1.7775;-.4584,1.6121,-1.8697;3.1664,.5064,-.2768; 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/ CONF61 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 45 608.8649478067 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) -0.0251470779 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982162 0.000000 0.985177 1.582036 0.000000 3.222448 4.087281 3.357141 0.000000 3.251276 2.309518 3.456154 6.229288 0.000000 4.527051 5.186102 4.161839 5.294135 6.909117 0.000000 2.749934 3.266463 1.774307 3.980408 4.603870 3.940226 0.000000 3.204563 3.627866 2.280145 4.132131 4.723038 4.862648 0.965305 0.000000 3.837713 4.775491 3.880001 1.029345 6.996132 4.896612 4.262795 4.525299 0.000000 3.715439 4.689307 3.523772 1.652697 6.870387 4.136623 3.559249 3.893591 1.018190 0.000000 3.032313 3.761562 2.179549 3.472396 5.403019 3.519044 0.979868 1.545064 3.559544 2.739602 0.000000 3.877888 4.796564 4.094624 1.647977 7.090330 4.665718 4.726818 5.144161 1.025764 1.640852 4.059926 0.000000 2.767900 1.786884 3.229749 5.744432 0.966203 6.608704 4.668826 4.899059 6.502224 6.468232 5.345293 6.489348 0.000000 3.213111 2.297610 3.787193 5.844708 1.529390 7.368329 5.284136 5.406517 6.687857 6.785451 5.916322 6.688375 0.966219 0.000000 2.696955 3.301432 2.993639 1.526626 5.175588 6.079830 3.960527 3.929727 2.554547 3.001122 3.813030 2.998093 4.723482 4.658154 0.000000 1.720383 2.324380 2.137441 1.988821 4.313716 5.511023 3.408014 3.520172 2.906499 3.139634 3.413856 3.176030 3.833652 3.882795 0.990807 0.000000 4.299885 5.071568 4.049168 4.588359 7.019358 0.965441 4.012059 4.893962 4.098555 3.411314 3.438628 3.787989 6.623454 7.293601 5.519268 5.046234 0.000000 3.613196 4.345837 3.550293 4.234260 6.344629 1.548259 3.936809 4.835358 3.893738 3.379204 3.496794 3.455625 5.861468 6.500642 5.013546 4.454772 0.983462 0.000000 3.940055 4.863540 3.410906 3.034049 6.857865 3.156527 2.789372 3.267940 2.582128 1.566279 1.823022 3.014600 6.608191 7.110761 4.062874 3.935521 2.687545 3.000556 0.000000 4.883481 5.793850 4.301997 3.704667 7.723505 3.587108 3.419929 3.774710 3.128548 2.149711 2.450971 3.627579 7.522240 8.028081 4.812294 4.794238 3.178678 3.700783 0.965992 0.000000 3.952132 4.853237 3.500209 3.517246 6.872060 2.217712 3.071061 3.765937 3.007431 2.085776 2.222346 3.116628 6.567933 7.146485 4.547340 4.267108 1.700079 2.132945 0.994213 1.573611 0.000000 2.710212 3.298315 3.136061 3.861098 5.362364 3.209487 4.283732 5.085520 3.858068 3.740045 4.083896 3.260981 4.683429 5.189106 4.255432 3.583106 2.751798 1.776761 3.959462 4.841031 3.394380 0.000000 1.726086 2.331359 2.236741 3.468086 4.475866 3.545042 3.607414 4.340126 3.700173 3.578188 3.558765 3.318209 3.826125 4.331396 3.574264 2.779783 3.188020 2.292224 3.809192 4.756201 3.436933 0.989638 0.000000 3.191623 3.536851 3.715078 4.727960 5.343302 3.679858 4.965816 5.782705 4.776807 4.702707 4.885347 4.124345 4.611308 5.130342 4.968707 4.233957 3.375074 2.405154 4.883746 5.755172 4.264144 0.965167 1.567236 0.000000 4.274622 5.078899 4.701115 2.984999 7.352657 4.661325 5.608701 6.186775 2.563129 3.003997 5.035236 1.540437 6.621182 6.835894 4.004005 3.957407 3.762817 3.233927 4.048912 4.699152 3.786122 2.721594 3.159068 3.357697 0.000000 5.046304 5.871620 5.379470 3.704441 8.144071 4.569354 6.105673 6.734228 3.069245 3.359926 5.447192 2.092874 7.429618 7.703541 4.870632 4.835636 3.635397 3.279032 4.224245 4.736788 3.842983 3.173002 3.789300 3.753784 0.966053 0.000000 3.628888 4.387479 4.082542 3.168841 6.626827 4.015560 5.097707 5.767272 2.908464 3.125597 4.629505 2.001689 5.894877 6.198591 3.981744 3.691521 3.205132 2.497256 3.895139 4.658906 3.487022 1.745228 2.286103 2.384183 0.986929 1.557931 0.000000 3.190575 3.651954 3.700433 2.071561 5.425491 6.739209 4.858712 4.849466 3.038417 3.688277 4.737796 3.280016 4.869541 4.641242 0.966042 1.563285 6.130278 5.535853 4.891719 5.644762 5.304005 4.537392 3.917966 5.145752 4.052704 4.972251 4.110800 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:1.6492,-.036,.1024;2.6003,-.029,.3473;1.4554,.8284,-.3288;-.7106,-1.381,-1.6316;4.8185,.6077,.4368;-1.6779,2.4875,1.8509;.8348,2.2587,-1.1756;1.1801,2.2661,-2.077;-1.6924,-1.1662,-1.4091;-1.7768,-.1545,-1.3306;-.1112,2.0196,-1.2653;-1.873,-1.5519,-.4759;4.315,-.1097,.8434;4.7142,-.9171,.4935;.7731,-1.6377,-1.8828;1.2021,-1.1293,-1.1485;-2.0333,1.6381,1.5604;-1.361,.9721,1.828;-1.8167,1.3952,-1.1074;-2.5365,1.842,-1.5716;-1.9653,1.5447,-.1358;-.2021,-.3552,2.0559;.5323,-.2476,1.4013;.2135,-.4835,2.9175;-2.0059,-2.0773,.966;-2.8823,-1.889,1.3262;-1.3804,-1.4983,1.4634;.9856,-2.5666,-1.724; 0.7935594 0.5126290 0.4966180 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= 1.79D-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 -688.768589949384 -688.768589949 1 6.863538141400e+02 -2.831901093650e+03 8.479265942630e+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. PT145.400S Tue Aug 1 13:08:34 2023 -19.17655 -19.14281 -19.14074 -19.13824 -19.13713 -19.13435 -19.12953 -19.12828 -19.12443 -1.08186 -1.03472 -1.03240 -1.03031 -1.02596 -1.01849 -1.01577 -1.00898 -1.00120 -0.57559 -0.57262 -0.55519 -0.54952 -0.54721 -0.54193 -0.54096 -0.53718 -0.53479 -0.53058 -0.44744 -0.43876 -0.43339 -0.41447 -0.40925 -0.40759 -0.39606 -0.39533 -0.37922 -0.34517 -0.33953 -0.33793 -0.33688 -0.33349 -0.33009 -0.32752 -0.32445 -0.00068 0.02782 0.04073 0.04566 0.06084 0.06937 0.07827 0.10125 0.10551 0.11196 0.11682 0.13093 0.13261 0.13316 0.14308 0.14488 0.14868 0.15099 0.15966 0.17022 0.17292 0.18341 0.18463 0.18993 0.19269 0.20646 0.20921 0.21817 0.22087 0.22812 0.23107 0.23662 0.24672 0.25075 0.25908 0.26809 0.27214 0.27400 0.28322 0.28610 0.29065 0.29839 0.30348 0.30893 0.31926 0.32366 0.33479 0.36428 0.39121 0.40348 0.41570 0.42693 0.43715 0.46050 0.48085 0.48436 0.49367 0.50984 0.52402 0.52592 0.53771 0.54673 0.55738 0.56207 0.57108 0.58551 0.60801 0.60929 0.62447 0.63252 0.64991 0.67009 0.69416 0.71107 0.90900 0.91642 0.93025 0.94192 0.95602 0.96168 0.97924 0.98894 0.99532 1.00862 1.02617 1.03833 1.04399 1.04600 1.05380 1.05787 1.06851 1.07604 1.08023 1.08604 1.09901 1.10340 1.11515 1.13175 1.13366 1.14144 1.16633 1.19465 1.20507 1.23735 1.25371 1.25459 1.26542 1.28138 1.28748 1.30483 1.31568 1.32928 1.33806 1.34475 1.35409 1.36664 1.37650 1.38405 1.41159 1.42012 1.43190 1.44837 1.46409 1.47135 1.50150 1.53176 1.55071 1.55964 1.57785 1.59023 1.59992 1.60407 1.61172 1.62728 1.63508 1.66557 1.67308 1.67576 1.68193 1.70709 1.74704 1.76832 1.78025 1.78645 1.85588 1.87741 1.88888 1.96889 2.00858 2.01348 2.01975 2.03186 2.04170 2.05437 2.08559 2.18849 2.21803 2.23428 2.26864 2.28965 2.31648 2.33806 2.34512 2.38600 2.39964 2.43004 2.44805 2.54457 2.56382 2.57241 2.57761 2.60922 2.61214 2.63360 2.64656 2.69446 2.70189 2.73071 2.73999 2.75214 2.78663 2.80622 2.82553 2.82782 2.84169 2.89138 3.07584 3.07987 3.08947 3.09948 3.10086 3.11632 3.11947 3.12375 3.13483 3.13855 3.14568 3.15393 3.16672 3.17140 3.18095 3.19625 3.27701 3.28247 3.29377 3.30092 3.30332 3.30719 3.31077 3.32130 3.32692 3.34034 3.50656 3.66608 3.66859 3.68109 3.69689 3.71186 3.73567 3.74175 3.75170 3.85422 3.86802 3.87122 3.90267 3.90570 3.91884 3.92612 3.93556 3.94052 3.97174 4.96087 4.97268 4.98044 5.00358 5.01373 5.02057 5.03339 5.07994 5.15352 5.36056 5.36973 5.37992 5.39078 5.40710 5.45322 5.47936 5.50953 5.58931 5.62629 5.65074 5.65990 5.66608 5.67068 5.68830 5.72881 5.73240 5.74251 49.85360 49.86079 49.87692 49.89275 49.90475 49.91110 49.92835 49.94563 49.97066 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 -0.877328 0.496406 0.427617 0.506733 0.323439 0.319729 -0.702761 0.313620 -0.643635 0.463999 0.388462 0.507711 -0.645175 0.323551 -0.732558 0.426757 -0.724292 0.411849 -0.749760 0.348756 0.450535 -0.734589 0.395081 0.351491 -0.713250 0.323397 0.414283 0.329933 1.00000 1.9473 0.3363 -0.4741 2.0322 -18.0566 -47.7905 -47.1512 -8.0528 -2.3390 -4.2111 19.6095 -10.1244 -9.4851 -8.0528 -2.3390 -4.2111 121.4176 0.7396 25.9437 3.5909 -4.8018 -29.2992 -11.8763 19.4132 -11.9532 11.9799 -650.4903 -759.4744 -620.2906 -2.2490 -59.6624 -120.5974 71.0177 -3.7758 -70.4685 -284.2488 -412.4772 -184.9888 -73.3333 -10.5179 -1.3582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF61water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7685899 RMSD=9.947e-10 Dipole=0.3577297,-0.705059,0.1189401 Quadrupole=-0.9414768,4.2154674,-3.2739905,-13.0153337,-3.4675681,3.4685184 PG=C01 [X(H19O9)] 0 0.6737950442 -1.4838984223 -0.3524986967 0 0.9502150891 -2.3684853984 -0.6776743535 0 0.2451627526 -1.6192599236 0.5241570874 0 1.5475015464 1.4744816324 0.5795926553 0 1.4486832521 -4.6235429673 -0.688618345 0 -3.5426582875 0.072313081 0.1896460006 0 -0.5203955039 -1.5559673406 2.1235572037 0 0.1489254345 -1.717316803 2.8001587301 0 0.8355312256 2.2129833625 0.6648261687 0 0.0602061808 1.8332365618 1.204617174 0 -0.7254031352 -0.5999770705 2.188338026 0 0.4800884951 2.3884935618 -0.2812437417 0 1.480994018 -3.9314499062 -1.3620504391 0 2.4132164223 -3.8750836769 -1.6097680523 0 2.5278718389 0.3148454832 0.4224108014 0 1.9462495412 -0.4066504224 0.0719005603 0 -2.9514226657 0.8049864917 -0.0241447964 0 -2.3513892978 0.4570766112 -0.7213650813 0 -1.1472941548 1.1556182037 1.9367416855 0 -1.5047533419 1.6733722083 2.6697454708 0 -1.8770890166 1.0629541519 1.267958143 0 -1.0593802564 -0.0261462146 -1.8412259716 0 -0.4283877478 -0.615808287 -1.3579758976 0 -1.2847752789 -0.4787317986 -2.663364261 0 -0.0526058227 2.4995919316 -1.7223680506 0 -0.7792249401 3.1338204912 -1.7774855894 0 -0.4583655798 1.612081083 -1.869716842 0 3.1663633005 0.5063628322 -0.2767939259 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:.6738,-1.4839,-.3525;.9502,-2.3685,-.6777;.2452,-1.6193,.5242;1.5475,1.4745,.5796;1.4487,-4.6235,-.6886;-3.5427,.0723,.1896;-.5204,-1.556,2.1236;.1489,-1.7173,2.8002;.8355,2.213,.6648;.0602,1.8332,1.2046;-.7254,-.6,2.1883;.4801,2.3885,-.2812;1.481,-3.9314,-1.362;2.4132,-3.8751,-1.6098;2.5279,.3148,.4224;1.9463,-.4067,.0719;-2.9514,.805,-.0241;-2.3514,.4571,-.7214;-1.1473,1.1556,1.9367;-1.5048,1.6734,2.6697;-1.8771,1.063,1.268;-1.0594,-.0261,-1.8412;-.4284,-.6158,-1.358;-1.2848,-.4787,-2.6634;-.0526,2.4996,-1.7224;-.7792,3.1338,-1.7775;-.4584,1.6121,-1.8697;3.1664,.5064,-.2768; 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/ CONF61 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 45 608.8649478067 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) -0.0251470779 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982162 0.000000 0.985177 1.582036 0.000000 3.222448 4.087281 3.357141 0.000000 3.251276 2.309518 3.456154 6.229288 0.000000 4.527051 5.186102 4.161839 5.294135 6.909117 0.000000 2.749934 3.266463 1.774307 3.980408 4.603870 3.940226 0.000000 3.204563 3.627866 2.280145 4.132131 4.723038 4.862648 0.965305 0.000000 3.837713 4.775491 3.880001 1.029345 6.996132 4.896612 4.262795 4.525299 0.000000 3.715439 4.689307 3.523772 1.652697 6.870387 4.136623 3.559249 3.893591 1.018190 0.000000 3.032313 3.761562 2.179549 3.472396 5.403019 3.519044 0.979868 1.545064 3.559544 2.739602 0.000000 3.877888 4.796564 4.094624 1.647977 7.090330 4.665718 4.726818 5.144161 1.025764 1.640852 4.059926 0.000000 2.767900 1.786884 3.229749 5.744432 0.966203 6.608704 4.668826 4.899059 6.502224 6.468232 5.345293 6.489348 0.000000 3.213111 2.297610 3.787193 5.844708 1.529390 7.368329 5.284136 5.406517 6.687857 6.785451 5.916322 6.688375 0.966219 0.000000 2.696955 3.301432 2.993639 1.526626 5.175588 6.079830 3.960527 3.929727 2.554547 3.001122 3.813030 2.998093 4.723482 4.658154 0.000000 1.720383 2.324380 2.137441 1.988821 4.313716 5.511023 3.408014 3.520172 2.906499 3.139634 3.413856 3.176030 3.833652 3.882795 0.990807 0.000000 4.299885 5.071568 4.049168 4.588359 7.019358 0.965441 4.012059 4.893962 4.098555 3.411314 3.438628 3.787989 6.623454 7.293601 5.519268 5.046234 0.000000 3.613196 4.345837 3.550293 4.234260 6.344629 1.548259 3.936809 4.835358 3.893738 3.379204 3.496794 3.455625 5.861468 6.500642 5.013546 4.454772 0.983462 0.000000 3.940055 4.863540 3.410906 3.034049 6.857865 3.156527 2.789372 3.267940 2.582128 1.566279 1.823022 3.014600 6.608191 7.110761 4.062874 3.935521 2.687545 3.000556 0.000000 4.883481 5.793850 4.301997 3.704667 7.723505 3.587108 3.419929 3.774710 3.128548 2.149711 2.450971 3.627579 7.522240 8.028081 4.812294 4.794238 3.178678 3.700783 0.965992 0.000000 3.952132 4.853237 3.500209 3.517246 6.872060 2.217712 3.071061 3.765937 3.007431 2.085776 2.222346 3.116628 6.567933 7.146485 4.547340 4.267108 1.700079 2.132945 0.994213 1.573611 0.000000 2.710212 3.298315 3.136061 3.861098 5.362364 3.209487 4.283732 5.085520 3.858068 3.740045 4.083896 3.260981 4.683429 5.189106 4.255432 3.583106 2.751798 1.776761 3.959462 4.841031 3.394380 0.000000 1.726086 2.331359 2.236741 3.468086 4.475866 3.545042 3.607414 4.340126 3.700173 3.578188 3.558765 3.318209 3.826125 4.331396 3.574264 2.779783 3.188020 2.292224 3.809192 4.756201 3.436933 0.989638 0.000000 3.191623 3.536851 3.715078 4.727960 5.343302 3.679858 4.965816 5.782705 4.776807 4.702707 4.885347 4.124345 4.611308 5.130342 4.968707 4.233957 3.375074 2.405154 4.883746 5.755172 4.264144 0.965167 1.567236 0.000000 4.274622 5.078899 4.701115 2.984999 7.352657 4.661325 5.608701 6.186775 2.563129 3.003997 5.035236 1.540437 6.621182 6.835894 4.004005 3.957407 3.762817 3.233927 4.048912 4.699152 3.786122 2.721594 3.159068 3.357697 0.000000 5.046304 5.871620 5.379470 3.704441 8.144071 4.569354 6.105673 6.734228 3.069245 3.359926 5.447192 2.092874 7.429618 7.703541 4.870632 4.835636 3.635397 3.279032 4.224245 4.736788 3.842983 3.173002 3.789300 3.753784 0.966053 0.000000 3.628888 4.387479 4.082542 3.168841 6.626827 4.015560 5.097707 5.767272 2.908464 3.125597 4.629505 2.001689 5.894877 6.198591 3.981744 3.691521 3.205132 2.497256 3.895139 4.658906 3.487022 1.745228 2.286103 2.384183 0.986929 1.557931 0.000000 3.190575 3.651954 3.700433 2.071561 5.425491 6.739209 4.858712 4.849466 3.038417 3.688277 4.737796 3.280016 4.869541 4.641242 0.966042 1.563285 6.130278 5.535853 4.891719 5.644762 5.304005 4.537392 3.917966 5.145752 4.052704 4.972251 4.110800 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:1.6492,-.036,.1024;2.6003,-.029,.3473;1.4554,.8284,-.3288;-.7106,-1.381,-1.6316;4.8185,.6077,.4368;-1.6779,2.4875,1.8509;.8348,2.2587,-1.1756;1.1801,2.2661,-2.077;-1.6924,-1.1662,-1.4091;-1.7768,-.1545,-1.3306;-.1112,2.0196,-1.2653;-1.873,-1.5519,-.4759;4.315,-.1097,.8434;4.7142,-.9171,.4935;.7731,-1.6377,-1.8828;1.2021,-1.1293,-1.1485;-2.0333,1.6381,1.5604;-1.361,.9721,1.828;-1.8167,1.3952,-1.1074;-2.5365,1.842,-1.5716;-1.9653,1.5447,-.1358;-.2021,-.3552,2.0559;.5323,-.2476,1.4013;.2135,-.4835,2.9175;-2.0059,-2.0773,.966;-2.8823,-1.889,1.3262;-1.3804,-1.4983,1.4634;.9856,-2.5666,-1.724; 0.7935594 0.5126290 0.4966180 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= 1.79D-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 -688.768589949384 -688.768589949 1 6.863538141400e+02 -2.831901093650e+03 8.479265942630e+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. PT1903.900S Tue Aug 1 13:13:06 2023 -19.17655 -19.14281 -19.14074 -19.13824 -19.13713 -19.13435 -19.12953 -19.12828 -19.12443 -1.08186 -1.03472 -1.03240 -1.03031 -1.02596 -1.01849 -1.01577 -1.00898 -1.00120 -0.57559 -0.57262 -0.55519 -0.54952 -0.54721 -0.54193 -0.54096 -0.53718 -0.53479 -0.53058 -0.44744 -0.43876 -0.43339 -0.41447 -0.40925 -0.40759 -0.39606 -0.39533 -0.37922 -0.34517 -0.33953 -0.33793 -0.33688 -0.33349 -0.33009 -0.32752 -0.32445 -0.00068 0.02782 0.04073 0.04566 0.06084 0.06937 0.07827 0.10125 0.10551 0.11196 0.11682 0.13093 0.13261 0.13316 0.14308 0.14488 0.14868 0.15099 0.15966 0.17022 0.17292 0.18341 0.18463 0.18993 0.19269 0.20646 0.20921 0.21817 0.22087 0.22812 0.23107 0.23662 0.24672 0.25075 0.25908 0.26809 0.27214 0.27400 0.28322 0.28610 0.29065 0.29839 0.30348 0.30893 0.31926 0.32366 0.33479 0.36428 0.39121 0.40348 0.41570 0.42693 0.43715 0.46050 0.48085 0.48436 0.49367 0.50984 0.52402 0.52592 0.53771 0.54673 0.55738 0.56207 0.57108 0.58551 0.60801 0.60929 0.62447 0.63252 0.64991 0.67009 0.69416 0.71107 0.90900 0.91642 0.93025 0.94192 0.95602 0.96168 0.97924 0.98894 0.99532 1.00862 1.02617 1.03833 1.04399 1.04600 1.05380 1.05787 1.06851 1.07604 1.08023 1.08604 1.09901 1.10340 1.11515 1.13175 1.13366 1.14144 1.16633 1.19465 1.20507 1.23735 1.25371 1.25459 1.26542 1.28138 1.28748 1.30483 1.31568 1.32928 1.33806 1.34475 1.35409 1.36664 1.37650 1.38405 1.41159 1.42012 1.43190 1.44837 1.46409 1.47135 1.50150 1.53176 1.55071 1.55964 1.57785 1.59023 1.59992 1.60407 1.61172 1.62728 1.63508 1.66557 1.67308 1.67576 1.68193 1.70709 1.74704 1.76832 1.78025 1.78645 1.85588 1.87741 1.88888 1.96889 2.00858 2.01348 2.01975 2.03186 2.04170 2.05437 2.08559 2.18849 2.21803 2.23428 2.26864 2.28965 2.31648 2.33806 2.34512 2.38600 2.39964 2.43004 2.44805 2.54457 2.56382 2.57241 2.57761 2.60922 2.61214 2.63360 2.64656 2.69446 2.70189 2.73071 2.73999 2.75214 2.78663 2.80622 2.82553 2.82782 2.84169 2.89138 3.07584 3.07987 3.08947 3.09948 3.10086 3.11632 3.11947 3.12375 3.13483 3.13855 3.14568 3.15393 3.16672 3.17140 3.18095 3.19625 3.27701 3.28247 3.29377 3.30092 3.30332 3.30719 3.31077 3.32130 3.32692 3.34034 3.50656 3.66608 3.66859 3.68109 3.69689 3.71186 3.73567 3.74175 3.75170 3.85422 3.86802 3.87122 3.90267 3.90570 3.91884 3.92612 3.93556 3.94052 3.97174 4.96087 4.97268 4.98044 5.00358 5.01373 5.02057 5.03339 5.07994 5.15352 5.36056 5.36973 5.37992 5.39078 5.40710 5.45322 5.47936 5.50953 5.58931 5.62629 5.65074 5.65990 5.66608 5.67068 5.68830 5.72881 5.73240 5.74251 49.85360 49.86079 49.87692 49.89275 49.90475 49.91110 49.92835 49.94563 49.97066 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 -0.877328 0.496406 0.427617 0.506733 0.323439 0.319729 -0.702761 0.313620 -0.643635 0.463999 0.388462 0.507711 -0.645175 0.323551 -0.732558 0.426757 -0.724292 0.411849 -0.749760 0.348756 0.450535 -0.734589 0.395081 0.351491 -0.713250 0.323397 0.414283 0.329933 1.00000 1.9473 0.3363 -0.4741 2.0322 -18.0566 -47.7905 -47.1512 -8.0528 -2.3390 -4.2111 19.6095 -10.1244 -9.4851 -8.0528 -2.3390 -4.2111 121.4176 0.7396 25.9437 3.5909 -4.8018 -29.2992 -11.8763 19.4132 -11.9532 11.9799 -650.4903 -759.4744 -620.2906 -2.2490 -59.6624 -120.5974 71.0177 -3.7758 -70.4685 -284.2488 -412.4772 -184.9888 -73.3333 -10.5179 -1.3582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF61 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7685899 RMSD=9.947e-10 Dipole=0.3577297,-0.705059,0.1189401 Quadrupole=-0.9414768,4.2154674,-3.2739905,-13.0153337,-3.4675681,3.4685184 PG=C01 [X(H19O9)] 0 0.6737950442 -1.4838984223 -0.3524986967 0 0.9502150891 -2.3684853984 -0.6776743535 0 0.2451627526 -1.6192599236 0.5241570874 0 1.5475015464 1.4744816324 0.5795926553 0 1.4486832521 -4.6235429673 -0.688618345 0 -3.5426582875 0.072313081 0.1896460006 0 -0.5203955039 -1.5559673406 2.1235572037 0 0.1489254345 -1.717316803 2.8001587301 0 0.8355312256 2.2129833625 0.6648261687 0 0.0602061808 1.8332365618 1.204617174 0 -0.7254031352 -0.5999770705 2.188338026 0 0.4800884951 2.3884935618 -0.2812437417 0 1.480994018 -3.9314499062 -1.3620504391 0 2.4132164223 -3.8750836769 -1.6097680523 0 2.5278718389 0.3148454832 0.4224108014 0 1.9462495412 -0.4066504224 0.0719005603 0 -2.9514226657 0.8049864917 -0.0241447964 0 -2.3513892978 0.4570766112 -0.7213650813 0 -1.1472941548 1.1556182037 1.9367416855 0 -1.5047533419 1.6733722083 2.6697454708 0 -1.8770890166 1.0629541519 1.267958143 0 -1.0593802564 -0.0261462146 -1.8412259716 0 -0.4283877478 -0.615808287 -1.3579758976 0 -1.2847752789 -0.4787317986 -2.663364261 0 -0.0526058227 2.4995919316 -1.7223680506 0 -0.7792249401 3.1338204912 -1.7774855894 0 -0.4583655798 1.612081083 -1.869716842 0 3.1663633005 0.5063628322 -0.2767939259 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:.6738,-1.4839,-.3525;.9502,-2.3685,-.6777;.2452,-1.6193,.5242;1.5475,1.4745,.5796;1.4487,-4.6235,-.6886;-3.5427,.0723,.1896;-.5204,-1.556,2.1236;.1489,-1.7173,2.8002;.8355,2.213,.6648;.0602,1.8332,1.2046;-.7254,-.6,2.1883;.4801,2.3885,-.2812;1.481,-3.9314,-1.362;2.4132,-3.8751,-1.6098;2.5279,.3148,.4224;1.9463,-.4067,.0719;-2.9514,.805,-.0241;-2.3514,.4571,-.7214;-1.1473,1.1556,1.9367;-1.5048,1.6734,2.6697;-1.8771,1.063,1.268;-1.0594,-.0261,-1.8412;-.4284,-.6158,-1.358;-1.2848,-.4787,-2.6634;-.0526,2.4996,-1.7224;-.7792,3.1338,-1.7775;-.4584,1.6121,-1.8697;3.1664,.5064,-.2768; 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/ CONF61 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 45 608.8649478067 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) -0.0251470779 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982162 0.000000 0.985177 1.582036 0.000000 3.222448 4.087281 3.357141 0.000000 3.251276 2.309518 3.456154 6.229288 0.000000 4.527051 5.186102 4.161839 5.294135 6.909117 0.000000 2.749934 3.266463 1.774307 3.980408 4.603870 3.940226 0.000000 3.204563 3.627866 2.280145 4.132131 4.723038 4.862648 0.965305 0.000000 3.837713 4.775491 3.880001 1.029345 6.996132 4.896612 4.262795 4.525299 0.000000 3.715439 4.689307 3.523772 1.652697 6.870387 4.136623 3.559249 3.893591 1.018190 0.000000 3.032313 3.761562 2.179549 3.472396 5.403019 3.519044 0.979868 1.545064 3.559544 2.739602 0.000000 3.877888 4.796564 4.094624 1.647977 7.090330 4.665718 4.726818 5.144161 1.025764 1.640852 4.059926 0.000000 2.767900 1.786884 3.229749 5.744432 0.966203 6.608704 4.668826 4.899059 6.502224 6.468232 5.345293 6.489348 0.000000 3.213111 2.297610 3.787193 5.844708 1.529390 7.368329 5.284136 5.406517 6.687857 6.785451 5.916322 6.688375 0.966219 0.000000 2.696955 3.301432 2.993639 1.526626 5.175588 6.079830 3.960527 3.929727 2.554547 3.001122 3.813030 2.998093 4.723482 4.658154 0.000000 1.720383 2.324380 2.137441 1.988821 4.313716 5.511023 3.408014 3.520172 2.906499 3.139634 3.413856 3.176030 3.833652 3.882795 0.990807 0.000000 4.299885 5.071568 4.049168 4.588359 7.019358 0.965441 4.012059 4.893962 4.098555 3.411314 3.438628 3.787989 6.623454 7.293601 5.519268 5.046234 0.000000 3.613196 4.345837 3.550293 4.234260 6.344629 1.548259 3.936809 4.835358 3.893738 3.379204 3.496794 3.455625 5.861468 6.500642 5.013546 4.454772 0.983462 0.000000 3.940055 4.863540 3.410906 3.034049 6.857865 3.156527 2.789372 3.267940 2.582128 1.566279 1.823022 3.014600 6.608191 7.110761 4.062874 3.935521 2.687545 3.000556 0.000000 4.883481 5.793850 4.301997 3.704667 7.723505 3.587108 3.419929 3.774710 3.128548 2.149711 2.450971 3.627579 7.522240 8.028081 4.812294 4.794238 3.178678 3.700783 0.965992 0.000000 3.952132 4.853237 3.500209 3.517246 6.872060 2.217712 3.071061 3.765937 3.007431 2.085776 2.222346 3.116628 6.567933 7.146485 4.547340 4.267108 1.700079 2.132945 0.994213 1.573611 0.000000 2.710212 3.298315 3.136061 3.861098 5.362364 3.209487 4.283732 5.085520 3.858068 3.740045 4.083896 3.260981 4.683429 5.189106 4.255432 3.583106 2.751798 1.776761 3.959462 4.841031 3.394380 0.000000 1.726086 2.331359 2.236741 3.468086 4.475866 3.545042 3.607414 4.340126 3.700173 3.578188 3.558765 3.318209 3.826125 4.331396 3.574264 2.779783 3.188020 2.292224 3.809192 4.756201 3.436933 0.989638 0.000000 3.191623 3.536851 3.715078 4.727960 5.343302 3.679858 4.965816 5.782705 4.776807 4.702707 4.885347 4.124345 4.611308 5.130342 4.968707 4.233957 3.375074 2.405154 4.883746 5.755172 4.264144 0.965167 1.567236 0.000000 4.274622 5.078899 4.701115 2.984999 7.352657 4.661325 5.608701 6.186775 2.563129 3.003997 5.035236 1.540437 6.621182 6.835894 4.004005 3.957407 3.762817 3.233927 4.048912 4.699152 3.786122 2.721594 3.159068 3.357697 0.000000 5.046304 5.871620 5.379470 3.704441 8.144071 4.569354 6.105673 6.734228 3.069245 3.359926 5.447192 2.092874 7.429618 7.703541 4.870632 4.835636 3.635397 3.279032 4.224245 4.736788 3.842983 3.173002 3.789300 3.753784 0.966053 0.000000 3.628888 4.387479 4.082542 3.168841 6.626827 4.015560 5.097707 5.767272 2.908464 3.125597 4.629505 2.001689 5.894877 6.198591 3.981744 3.691521 3.205132 2.497256 3.895139 4.658906 3.487022 1.745228 2.286103 2.384183 0.986929 1.557931 0.000000 3.190575 3.651954 3.700433 2.071561 5.425491 6.739209 4.858712 4.849466 3.038417 3.688277 4.737796 3.280016 4.869541 4.641242 0.966042 1.563285 6.130278 5.535853 4.891719 5.644762 5.304005 4.537392 3.917966 5.145752 4.052704 4.972251 4.110800 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:1.6492,-.036,.1024;2.6003,-.029,.3473;1.4554,.8284,-.3288;-.7106,-1.381,-1.6316;4.8185,.6077,.4368;-1.6779,2.4875,1.8509;.8348,2.2587,-1.1756;1.1801,2.2661,-2.077;-1.6924,-1.1662,-1.4091;-1.7768,-.1545,-1.3306;-.1112,2.0196,-1.2653;-1.873,-1.5519,-.4759;4.315,-.1097,.8434;4.7142,-.9171,.4935;.7731,-1.6377,-1.8828;1.2021,-1.1293,-1.1485;-2.0333,1.6381,1.5604;-1.361,.9721,1.828;-1.8167,1.3952,-1.1074;-2.5365,1.842,-1.5716;-1.9653,1.5447,-.1358;-.2021,-.3552,2.0559;.5323,-.2476,1.4013;.2135,-.4835,2.9175;-2.0059,-2.0773,.966;-2.8823,-1.889,1.3262;-1.3804,-1.4983,1.4634;.9856,-2.5666,-1.724; 0.7935594 0.5126290 0.4966180 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= 1.02D-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 -688.776076410201 -688.793004074713 -0.016927664512 -688.793068299029 -0.000064224316 -688.793080599987 -0.000012300958 -688.793087149748 -0.000006549761 -688.793087201020 -0.000000051272 -688.793087237290 -0.000000036270 -688.793087237353 -0.000000000063 -688.793087237451 -0.000000000098 -688.793087237 9 6.862966198252e+02 -2.832018501074e+03 8.480766987136e+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. PT2404.800S Tue Aug 1 13:18:08 2023 -19.17616 -19.14248 -19.14045 -19.13809 -19.13699 -19.13417 -19.12936 -19.12814 -19.12419 -1.08097 -1.03389 -1.03155 -1.02939 -1.02495 -1.01752 -1.01482 -1.00803 -1.00036 -0.57467 -0.57166 -0.55421 -0.54855 -0.54622 -0.54082 -0.54007 -0.53614 -0.53385 -0.52962 -0.44740 -0.43875 -0.43340 -0.41464 -0.40951 -0.40797 -0.39613 -0.39546 -0.37936 -0.34539 -0.33983 -0.33816 -0.33717 -0.33377 -0.33036 -0.32780 -0.32461 -0.00172 0.02684 0.03910 0.04437 0.05927 0.06744 0.07666 0.09975 0.10470 0.11063 0.11524 0.12994 0.13126 0.13210 0.14109 0.14317 0.14763 0.14947 0.15829 0.16891 0.17147 0.18081 0.18123 0.18745 0.19021 0.20428 0.20562 0.21362 0.21839 0.22352 0.22723 0.23277 0.24296 0.24649 0.25564 0.26305 0.26932 0.27151 0.28043 0.28231 0.28614 0.29612 0.30039 0.30446 0.31397 0.31626 0.32407 0.34962 0.37115 0.39292 0.40396 0.41223 0.42532 0.44876 0.46239 0.46965 0.47322 0.48249 0.49343 0.50126 0.50401 0.50935 0.51792 0.52172 0.52925 0.53757 0.54884 0.55923 0.56606 0.57484 0.57611 0.59193 0.60139 0.61134 0.62996 0.63065 0.63972 0.64289 0.65450 0.66154 0.69460 0.69953 0.70440 0.71162 0.71991 0.74227 0.75302 0.76379 0.77050 0.77882 0.79032 0.79763 0.80642 0.82093 0.82801 0.83532 0.84727 0.85308 0.86128 0.86456 0.87601 0.88300 0.89178 0.90071 0.91219 0.91737 0.92446 0.93285 0.94135 0.94324 0.94818 0.95420 0.96716 0.97592 0.98229 0.98737 0.99155 1.00020 1.01005 1.01518 1.02259 1.02874 1.04293 1.04583 1.05202 1.05425 1.05666 1.07750 1.08182 1.09357 1.09814 1.11238 1.11809 1.12554 1.13422 1.13795 1.14974 1.15260 1.15507 1.16485 1.17131 1.17847 1.18178 1.19848 1.20428 1.22194 1.24333 1.25176 1.26177 1.27426 1.28611 1.30013 1.30437 1.31924 1.32966 1.33628 1.35380 1.35976 1.36493 1.38040 1.38764 1.40415 1.42278 1.43706 1.44843 1.45630 1.46783 1.48485 1.50352 1.51695 1.52927 1.54200 1.54755 1.55757 1.56509 1.57635 1.57661 1.58508 1.59775 1.60632 1.62508 1.65382 1.66367 1.67479 1.68175 1.69186 1.70159 1.73304 1.75698 1.76886 1.78376 1.79546 1.83685 1.84442 1.87280 1.90307 1.92108 1.97377 2.00001 2.03858 2.08169 2.12960 2.16599 2.20117 2.24645 2.25796 2.26631 2.29939 2.32415 2.32549 2.35692 2.37501 2.67417 2.69050 2.70864 2.71510 2.73485 2.74649 2.76318 2.77070 2.78223 2.79393 2.83704 2.84681 2.88214 2.89702 2.93245 2.95510 2.98204 3.00341 3.05783 3.09508 3.10494 3.11860 3.13063 3.14643 3.16055 3.17548 3.17773 3.20317 3.21613 3.24040 3.24239 3.25438 3.27129 3.28837 3.30713 3.32049 3.32612 3.33544 3.34207 3.35289 3.36833 3.38399 3.38655 3.40302 3.40857 3.41147 3.43677 3.44062 3.44695 3.46809 3.47071 3.48200 3.49295 3.49737 3.50855 3.51870 3.54649 3.55133 3.56456 3.58076 3.59791 3.60250 3.62170 3.63155 3.65792 3.78391 3.80862 3.83725 3.85612 3.86138 3.86652 3.92244 3.96557 3.98467 4.00679 4.01991 4.02421 4.03197 4.03358 4.05106 4.05888 4.08156 4.10352 4.11378 4.15699 4.17109 4.17862 4.18828 4.21017 4.22207 4.22446 4.24577 4.26829 4.32765 4.34230 4.34499 4.35554 4.36149 4.38840 4.41372 4.46006 4.46374 4.55798 4.62088 4.63356 4.64194 4.64360 4.64847 4.66074 4.69290 4.73147 4.76004 4.81593 4.84941 4.85482 4.86977 4.87421 4.88106 4.89779 4.90681 4.93026 5.03436 5.04515 5.05564 5.07010 5.09918 5.10464 5.10702 5.13640 5.14468 5.15311 5.15580 5.17622 5.20820 5.21787 5.22152 5.22940 5.26399 5.27533 5.28147 5.28649 5.30638 5.32615 5.33120 5.34239 5.34785 5.35395 5.37113 5.37829 5.39039 5.39470 5.40866 5.41336 5.42643 5.43244 5.43703 5.44693 5.45789 5.46121 5.47568 5.49428 5.51518 5.52448 5.54903 5.56154 5.57667 5.58104 5.58288 5.58415 5.59066 5.59117 5.60765 5.62691 5.63860 5.65704 5.67114 5.69120 5.69974 5.71204 5.72156 5.72477 5.73713 5.74952 5.77735 5.78763 5.80939 5.86744 5.89094 5.91454 5.93088 5.94558 5.98093 6.74836 6.76415 6.92348 6.92732 6.93180 6.94913 6.96354 6.98086 6.98995 6.99273 6.99789 7.00940 7.02038 7.03082 7.03363 7.05213 7.09982 7.11769 7.17651 14.37131 14.37398 14.38010 14.38418 14.38578 14.38794 14.39274 14.39467 14.39991 14.40292 14.40555 14.40659 14.41417 14.42091 14.42694 14.43397 14.44279 14.45271 14.45491 14.45646 14.46354 14.47517 14.48061 14.49043 14.49763 14.51370 14.53186 14.64229 14.66530 14.66852 14.67402 14.68016 14.68415 14.68649 14.70956 14.86240 14.87965 15.02718 15.03589 15.04318 15.04864 15.05968 15.06380 15.06677 15.06908 49.95895 49.98940 50.00463 50.01274 50.02677 50.04732 50.05650 50.06063 50.10554 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 -0.950335 0.513582 0.478206 0.620744 0.298717 0.294490 -0.764399 0.290788 -0.837475 0.578293 0.459712 0.628394 -0.613791 0.299551 -0.840737 0.532927 -0.792888 0.482640 -0.805494 0.305569 0.526298 -0.762262 0.471705 0.305361 -0.801049 0.294819 0.486362 0.300272 1.00000 1.7760 0.2353 -0.4957 1.8589 -18.1510 -47.1775 -46.5951 -7.6544 -1.9564 -3.9856 19.1569 -9.8696 -9.2873 -7.6544 -1.9564 -3.9856 116.1256 -0.0374 24.5158 3.0793 -4.4655 -27.8377 -11.5863 18.2554 -11.8132 11.5418 -668.5650 -751.6632 -615.6401 -1.1857 -55.6564 -115.3053 70.5497 -1.8849 -67.7331 -281.1624 -407.1840 -184.9610 -71.5815 -10.5794 -1.6136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF61 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7930872 RMSD=4.642e-09 Dipole=0.3598891,-0.6267259,0.111978 Quadrupole=-1.0638444,4.3270842,-3.2632398,-12.5048092,-3.3918629,3.5130696 PG=C01 [X(H19O9)] 0 0.6737950442 -1.4838984223 -0.3524986967 0 0.9502150891 -2.3684853984 -0.6776743535 0 0.2451627526 -1.6192599236 0.5241570874 0 1.5475015464 1.4744816324 0.5795926553 0 1.4486832521 -4.6235429673 -0.688618345 0 -3.5426582875 0.072313081 0.1896460006 0 -0.5203955039 -1.5559673406 2.1235572037 0 0.1489254345 -1.717316803 2.8001587301 0 0.8355312256 2.2129833625 0.6648261687 0 0.0602061808 1.8332365618 1.204617174 0 -0.7254031352 -0.5999770705 2.188338026 0 0.4800884951 2.3884935618 -0.2812437417 0 1.480994018 -3.9314499062 -1.3620504391 0 2.4132164223 -3.8750836769 -1.6097680523 0 2.5278718389 0.3148454832 0.4224108014 0 1.9462495412 -0.4066504224 0.0719005603 0 -2.9514226657 0.8049864917 -0.0241447964 0 -2.3513892978 0.4570766112 -0.7213650813 0 -1.1472941548 1.1556182037 1.9367416855 0 -1.5047533419 1.6733722083 2.6697454708 0 -1.8770890166 1.0629541519 1.267958143 0 -1.0593802564 -0.0261462146 -1.8412259716 0 -0.4283877478 -0.615808287 -1.3579758976 0 -1.2847752789 -0.4787317986 -2.663364261 0 -0.0526058227 2.4995919316 -1.7223680506 0 -0.7792249401 3.1338204912 -1.7774855894 0 -0.4583655798 1.612081083 -1.869716842 0 3.1663633005 0.5063628322 -0.2767939259