Gaussian 16 GINC-BELVIS10 LAMSABHI Optimization basicity/ CONF19 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:.1552,-2.4241,-.8054;.4619,-2.5236,.1327;-.037,-3.3138,-1.1202;1.8829,.2366,-1.1791;1.4788,-1.6379,-1.5812;-1.8329,.0615,.844;-1.8554,-.6177,-.7514;-2.6765,-.9953,-1.0824;1.6024,1.0828,-.6615;1.4238,.8035,.2974;-1.1806,-1.3335,-.8011;.6732,1.3875,-1.054;2.1965,-1.045,-1.9075;1.9994,-.9018,-2.8402;1.048,-2.48,1.7134;1.964,-2.7683,1.6461;-1.6393,.5552,1.6742;-2.1384,.1209,2.3738;1.0128,.2992,1.7277;1.3959,.8224,2.4408;.0301,.4178,1.7945;-1.5518,3.1458,.6253;-1.6749,2.3236,1.1344;-2.4454,3.464,.4609;-.6375,1.7532,-1.5249;-1.1425,.9217,-1.406;-.9886,2.3469,-.8181;1.1044,-1.5116,1.8315; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228831/Gau-25634.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228831/" 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/ CONF19 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 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 23 20 21 28 23 24 27 26 27 0.992 0.9631 1.7239 1.7245 1.6864 1.0308 1.5071 0.9865 1.7341 0.9851 0.9624 0.985 1.8184 1.0146 1.0537 1.5713 1.44 0.964 0.9627 0.9772 0.963 1.6794 1.8492 0.9639 0.9921 1.816 0.9749 0.9627 1.7432 0.9801 0.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 6 18 18 21 10 10 10 20 20 21 23 23 24 17 12 12 26 7 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 26 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 23 21 23 23 20 21 28 21 28 28 24 27 27 22 26 27 27 25 106.1494 103.5246 107.4981 115.3046 115.4961 107.903 118.7607 108.7965 89.6843 106.3788 122.8757 109.1734 107.2495 106.8751 106.045 101.5262 107.3821 105.1021 104.9175 99.1434 104.5042 106.5226 102.3994 103.2665 115.2264 129.3061 96.7956 113.2806 106.3857 111.0326 106.1967 118.6129 99.5148 104.5213 94.9738 108.0551 163.0409 102.3478 104.017 103.8867 164.5671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 9 1 7 9 1 9 17 22 15 1 9 1 7 9 1 9 17 22 15 2 4 5 6 10 11 12 21 27 28 2 4 5 6 10 11 12 21 27 28 15 13 13 17 19 7 25 19 25 19 15 13 13 17 19 7 25 19 25 19 4 7 10 9 1 9 1 1 6 5 4 7 10 9 1 9 1 1 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.7165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.9277 169.0418 167.2054 175.3515 172.4401 177.5853 172.9948 170.478 170.5236 177.8489 180.9656 181.1124 177.4105 183.6584 182.4655 177.1938 175.5854 184.6861 172.6811 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 D66 D67 D68 D69 D70 D71 D72 D73 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 3 3 5 5 11 11 8 8 8 11 11 11 26 26 26 10 10 12 12 6 8 11 4 4 4 12 12 12 4 4 10 10 2 2 2 16 16 16 6 6 6 18 18 18 23 23 23 6 18 21 24 27 23 23 24 24 12 27 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 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 25 25 25 25 26 26 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 23 18 21 23 18 21 23 5 14 5 14 25 25 25 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 10 20 28 10 20 28 10 20 28 22 22 22 17 17 12 26 12 26 7 7 10.2556 -120.0757 104.3762 129.3075 -1.0238 -136.5718 -99.388 130.2807 -5.2674 -70.6337 179.3297 173.1042 63.0677 41.4034 -68.6331 77.1102 -175.9639 -45.1004 61.8255 -157.11 -50.1842 38.4869 159.8741 -102.2453 -85.8331 35.5541 133.4347 165.409 -73.2038 24.6768 46.4125 155.8453 -65.7387 43.6941 33.4489 158.1538 -76.3805 132.8195 -110.8916 -4.7871 -114.8997 1.3892 107.4937 54.0212 161.3991 -59.3057 48.0722 -36.6047 -171.6163 73.4976 69.6353 -65.3763 179.7376 52.3056 173.371 -61.4834 166.5161 -72.4184 52.7272 -52.4003 68.6652 -166.1893 -41.6632 -166.4579 62.8302 120.6515 10.5362 -73.8173 30.6914 -179.8392 -75.3305 45.5631 -62.4678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 632.7290575922 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= 1.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00138 0.00259 0.00313 0.00423 0.00533 0.00570 0.00631 0.00715 0.00970 0.01059 0.01439 0.01570 0.02064 0.02262 0.02387 0.02546 0.02718 0.03125 0.03309 0.03490 0.03851 0.03937 0.04142 0.04273 0.04487 0.04582 0.04746 0.04947 0.05088 0.05271 0.05315 0.05463 0.05579 0.05738 0.05957 0.06001 0.06283 0.06331 0.06667 0.06725 0.07001 0.07222 0.07329 0.07447 0.07615 0.07687 0.07868 0.08173 0.08424 0.08723 0.08959 0.09429 0.09738 0.10437 0.10786 0.11675 0.12499 0.17382 0.35541 0.38493 0.41385 0.43519 0.45266 0.46704 0.47346 0.48264 0.48664 0.49403 0.51276 0.51755 0.54631 0.54718 0.54865 0.54890 0.54950 0.55058 0.56930 -1.33456253e-07 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 R31 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 A59 A60 A61 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 D66 D67 D68 D69 D70 D71 D72 D73 1.86992 1.82457 3.31430 3.32701 3.27887 1.93452 2.92646 1.86432 3.33937 1.86196 1.82388 1.86211 3.40456 1.91350 1.97151 3.01658 2.80621 1.82575 1.82458 1.85349 1.82421 3.27235 3.43412 1.82564 1.86994 3.41659 1.85249 1.82389 3.39147 1.85681 1.86114 1.85668 1.77612 1.92298 2.05192 2.03981 1.79820 2.05854 1.92252 1.50153 1.85803 2.12432 1.97991 1.88598 1.86424 1.85108 1.79293 1.92039 1.84545 1.90674 1.76041 1.83364 1.85707 1.78808 1.82535 2.03968 2.17043 1.73981 1.99515 1.85227 1.84245 1.86034 2.07057 1.82489 1.83745 1.61996 1.95047 2.84950 1.76860 1.84112 1.82075 2.91655 2.99521 3.09084 2.92636 2.93320 3.07974 3.00592 3.06627 2.99147 2.94862 3.01923 3.09389 3.15442 3.11063 3.09612 3.23036 3.18732 3.11525 3.04316 3.22538 3.01511 0.08186 -2.19373 1.68339 2.21691 -0.05868 -2.46475 -1.77850 2.22910 -0.17696 -1.20042 3.09391 3.06531 1.07646 0.76689 -1.22196 1.37022 -3.00971 -0.79490 1.10836 -2.65194 -0.74868 0.66384 2.81856 -1.69828 -1.51805 0.63668 2.40302 2.80650 -1.32196 0.44438 0.81110 2.76146 -1.15787 0.79249 0.76651 2.87172 -1.15794 2.34625 -1.89990 0.01469 -1.97233 0.06471 1.97930 0.94402 2.82796 -1.04248 0.84145 -0.73322 -3.01799 1.19143 1.22649 -1.05828 -3.13205 0.89554 3.02810 -1.00498 2.89561 -1.25502 0.99509 -0.96440 1.16816 -2.86492 -0.89094 -3.02189 0.95365 2.32881 0.34856 -1.31204 0.49576 3.11742 -1.35797 0.63041 -1.27908 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 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0.00004 -0.00013 0.00017 0.00014 0.00026 0.00002 0.00006 0.00011 -0.00009 -0.00022 0.00007 0.00036 0.00010 0.00015 -0.00026 0.00016 0.00021 -0.00020 0.00028 0.00032 -0.00009 -0.00011 -0.00065 0.00006 -0.00049 0.00003 -0.00052 0.00075 0.00052 0.00099 0.00076 0.00081 0.00058 -0.00003 -0.00036 0.00012 -0.00012 -0.00045 0.00003 -0.00005 -0.00038 0.00010 -0.00015 0.00015 0.00008 0.00038 0.00041 0.00006 0.00038 0.00028 0.00032 0.00028 0.00007 0.00012 0.00008 -0.00021 0.00002 -0.00013 0.00010 -0.00059 -0.00058 -0.00052 -0.00091 -0.00090 -0.00084 0.00037 0.00036 0.00025 0.00028 0.00027 0.00016 0.00020 0.00019 0.00008 0.00045 0.00046 0.00041 -0.00070 -0.00063 0.00019 0.00053 0.00038 0.00072 -0.00030 -0.00080 0.00001 0.00001 0.00015 -0.00016 -0.00006 0.00004 -0.00002 -0.00000 -0.00018 0.00002 0.00000 0.00002 0.00018 0.00000 0.00003 0.00007 0.00001 0.00001 0.00001 0.00002 0.00000 0.00007 -0.00004 0.00000 -0.00000 -0.00020 -0.00000 -0.00000 0.00019 -0.00001 -0.00001 -0.00005 -0.00008 0.00001 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0.00004 0.00004 0.00007 0.00019 0.00022 -0.00026 -0.00026 0.00007 0.00005 0.00007 0.00005 -0.00022 -0.00011 0.00002 0.00001 -0.00054 -0.00065 0.00001 -0.00009 0.00040 0.00006 -0.00018 0.00002 -0.00001 0.00004 0.00028 0.00001 0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00062 -0.00028 0.00000 0.00007 0.00017 0.00002 0.00000 0.00008 -0.00002 -0.00001 -0.00005 -0.00036 0.00018 0.00003 -0.00007 0.00025 -0.00017 0.00017 -0.00039 0.00006 0.00027 -0.00001 -0.00000 -0.00025 -0.00012 0.00028 0.00044 -0.00007 -0.00018 -0.00005 -0.00012 0.00001 -0.00010 0.00006 -0.00028 -0.00026 0.00062 0.00005 0.00002 0.00010 -0.00002 -0.00017 0.00004 0.00000 -0.00035 0.00004 0.00030 0.00027 0.00027 0.00001 0.00001 0.00014 -0.00014 0.00001 0.00007 -0.00016 -0.00014 -0.00009 0.00053 -0.00014 -0.00032 0.00011 0.00011 0.00030 0.00013 0.00002 -0.00006 0.00006 -0.00033 0.00007 0.00013 0.00015 0.00015 -0.00026 0.00021 0.00022 -0.00019 0.00041 0.00041 0.00000 -0.00003 -0.00059 0.00022 -0.00034 0.00013 -0.00043 0.00058 0.00039 0.00080 0.00060 0.00058 0.00039 -0.00008 -0.00048 0.00017 -0.00015 -0.00055 0.00010 -0.00003 -0.00043 0.00022 -0.00039 -0.00019 -0.00009 0.00011 0.00047 0.00007 0.00045 0.00041 0.00044 0.00050 0.00004 0.00006 0.00013 0.00002 0.00020 0.00019 0.00037 -0.00059 -0.00057 -0.00054 -0.00094 -0.00092 -0.00089 0.00049 0.00038 0.00028 0.00047 0.00036 0.00025 0.00034 0.00023 0.00012 0.00053 0.00065 0.00063 -0.00096 -0.00089 0.00026 0.00058 0.00045 0.00077 -0.00052 -0.00091 1.86994 1.82458 3.31376 3.32636 3.27887 1.93443 2.92686 1.86438 3.33919 1.86198 1.82387 1.86215 3.40484 1.91351 1.97153 3.01655 2.80620 1.82575 1.82459 1.85348 1.82421 3.27173 3.43385 1.82564 1.87000 3.41676 1.85250 1.82389 3.39155 1.85679 1.86113 1.85663 1.77576 1.92316 2.05195 2.03974 1.79845 2.05836 1.92269 1.50113 1.85809 2.12459 1.97990 1.88598 1.86399 1.85096 1.79321 1.92083 1.84538 1.90655 1.76036 1.83352 1.85709 1.78798 1.82541 2.03940 2.17017 1.74043 1.99520 1.85229 1.84255 1.86032 2.07039 1.82493 1.83745 1.61961 1.95051 2.84980 1.76887 1.84139 1.82076 2.91656 2.99535 3.09069 2.92637 2.93327 3.07958 3.00578 3.06618 2.99200 2.94848 3.01891 3.09400 3.15453 3.11093 3.09625 3.23038 3.18726 3.11531 3.04283 3.22546 3.01524 0.08200 -2.19358 1.68313 2.21712 -0.05846 -2.46494 -1.77809 2.22952 -0.17696 -1.20045 3.09332 3.06553 1.07612 0.76702 -1.22239 1.37080 -3.00932 -0.79410 1.10896 -2.65136 -0.74829 0.66376 2.81808 -1.69812 -1.51820 0.63613 2.40312 2.80647 -1.32239 0.44460 0.81071 2.76127 -1.15796 0.79259 0.76697 2.87179 -1.15749 2.34666 -1.89946 0.01519 -1.97229 0.06478 1.97943 0.94404 2.82816 -1.04229 0.84183 -0.73381 -3.01856 1.19089 1.22555 -1.05920 -3.13293 0.89604 3.02849 -1.00470 2.89608 -1.25466 0.99534 -0.96406 1.16839 -2.86480 -0.89041 -3.02124 0.95428 2.32785 0.34768 -1.31178 0.49634 3.11786 -1.35720 0.62989 -1.27999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001763 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.662314e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 23 20 21 28 23 24 27 26 27 0.9895 0.9655 1.7539 1.7606 1.7351 1.0237 1.5486 0.9866 1.7671 0.9853 0.9652 0.9854 1.8016 1.0126 1.0433 1.5963 1.485 0.9661 0.9655 0.9808 0.9653 1.7317 1.8173 0.9661 0.9895 1.808 0.9803 0.9652 1.7947 0.9826 0.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 6 18 18 21 10 10 10 20 20 21 23 23 24 17 12 12 26 7 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 26 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 23 21 23 23 20 21 28 21 28 28 24 27 27 22 26 27 27 25 106.3801 101.7642 110.1784 117.5666 116.8726 103.0295 117.9454 110.1522 86.0311 106.4572 121.7146 113.4403 108.0587 106.8132 106.059 102.7273 110.0301 105.7366 109.2479 100.8641 105.0599 106.4024 102.4497 104.5848 116.8653 124.3567 99.6839 114.3135 106.1273 105.5649 106.5896 118.6348 104.5584 105.2782 92.8169 111.7537 163.2641 101.3332 105.4885 104.3213 167.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 9 1 7 9 1 9 17 22 15 1 9 1 7 9 1 9 17 22 2 4 5 6 10 11 12 21 27 28 2 4 5 6 10 11 12 21 27 15 13 13 17 19 7 25 19 25 19 15 13 13 17 19 7 25 19 25 4 7 10 9 1 9 1 1 6 5 4 7 10 9 1 9 1 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0919 167.6678 168.0601 176.4562 172.2266 175.6841 171.3984 168.9437 172.9891 177.2666 180.735 178.2257 177.3949 185.0858 182.6199 178.4908 174.3605 184.8009 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 D66 D67 D68 D69 D70 D71 D72 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 3 3 5 5 11 11 8 8 8 11 11 11 26 26 26 10 10 12 12 6 8 11 4 4 4 12 12 12 4 4 10 10 2 2 2 16 16 16 6 6 6 18 18 18 23 23 23 6 18 21 24 27 23 23 24 24 12 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 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 25 25 25 25 26 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 23 18 21 23 18 21 23 5 14 5 14 25 25 25 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 10 20 28 10 20 28 10 20 28 22 22 22 17 17 12 26 12 26 7 4.6902 -125.6914 96.4511 127.0194 -3.3622 -141.2197 -101.9003 127.7182 -10.1393 -68.779 177.2679 175.6295 61.6763 43.9398 -70.0134 78.5078 -172.4437 -45.5441 63.5044 -151.9447 -42.8962 38.0351 161.4918 -97.3045 -86.9777 36.4791 137.6828 160.8006 -75.7426 25.4611 46.4728 158.22 -66.3411 45.4061 43.9175 164.5373 -66.3451 134.43 -108.8561 0.8416 -113.0061 3.7078 113.4055 54.0884 162.0299 -59.7298 48.2117 -42.0104 -172.9182 68.2639 70.2727 -60.635 -179.453 51.3108 173.4975 -57.5811 165.9063 -71.9071 57.0144 -55.256 66.9307 -164.1479 -51.047 -173.1416 54.6399 133.4308 19.9713 -75.1745 28.4047 178.6147 -77.806 36.12 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0276480079 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:.1552,-2.4241,-.8054;.4619,-2.5236,.1327;-.037,-3.3138,-1.1202;1.8829,.2366,-1.1791;1.4788,-1.6379,-1.5812;-1.8329,.0615,.844;-1.8554,-.6177,-.7514;-2.6765,-.9953,-1.0824;1.6024,1.0828,-.6615;1.4238,.8035,.2974;-1.1806,-1.3335,-.8011;.6732,1.3875,-1.054;2.1965,-1.045,-1.9075;1.9994,-.9018,-2.8402;1.048,-2.48,1.7134;1.964,-2.7684,1.6461;-1.6393,.5552,1.6742;-2.1384,.1209,2.3738;1.0128,.2992,1.7277;1.3959,.8224,2.4408;.0301,.4178,1.7945;-1.5518,3.1458,.6253;-1.6749,2.3236,1.1344;-2.4454,3.464,.4609;-.6375,1.7532,-1.5249;-1.1425,.9217,-1.406;-.9886,2.3469,-.8181;1.1044,-1.5116,1.8315; 0.000000 0.991972 0.000000 0.963144 1.563053 0.000000 3.194400 3.370278 4.036737 0.000000 1.723943 2.180791 2.306305 1.959233 0.000000 3.584838 3.529180 4.298364 4.234519 4.442580 0.000000 2.703398 3.127972 3.272841 3.858511 3.584139 1.734090 0.000000 3.183761 3.696190 3.513339 4.723891 4.234112 2.353582 0.962425 0.000000 3.796499 3.864884 4.714684 1.030841 2.874534 3.887289 3.854409 4.775414 0.000000 3.639102 3.467270 4.593041 1.646887 3.080956 3.384655 3.724713 4.685322 1.014565 0.000000 1.724455 2.233030 2.308951 3.463157 2.788095 2.253423 0.984971 1.559183 3.688254 3.543561 0.000000 3.854609 4.092554 4.755075 1.674364 3.174796 3.411885 3.241339 4.110818 1.053685 1.652434 3.302150 0.000000 2.698816 3.058970 3.279643 1.507109 0.986452 5.003120 4.235235 4.942584 2.536318 2.979180 3.565420 2.994286 0.000000 3.139878 3.719114 3.594870 2.017091 1.548496 5.402541 4.393536 4.996207 2.973694 3.617139 3.802159 3.192186 0.963975 0.000000 2.672939 1.686422 3.146709 4.055091 3.427685 3.938940 4.239519 4.888036 4.317514 3.595525 3.550261 4.770318 4.060677 4.912308 0.000000 3.066004 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3.527984 1.767118 0.000000 3.223814 3.781659 3.577456 4.665502 4.179185 2.377556 0.965156 0.000000 3.879479 3.888013 4.810644 1.023702 2.932962 3.864953 3.833643 4.757097 0.000000 3.729506 3.508579 4.686846 1.648013 3.160416 3.389292 3.733817 4.697473 1.012581 0.000000 1.760579 2.297969 2.359785 3.438413 2.750989 2.300758 0.985385 1.562489 3.704308 3.583171 0.000000 3.972244 4.152595 4.889744 1.659588 3.237843 3.380482 3.243521 4.112749 1.043276 1.642621 3.348484 0.000000 2.725510 3.038172 3.337544 1.548617 0.986555 4.993156 4.160750 4.870784 2.571474 3.028069 3.519277 3.026623 0.000000 3.207627 3.735546 3.696003 2.087241 1.556838 5.426247 4.358315 4.957649 3.043981 3.694718 3.798023 3.275032 0.966144 0.000000 2.717181 1.735101 3.205354 3.965700 3.431946 4.086664 4.344659 5.034170 4.231181 3.519993 3.652898 4.732182 4.004399 4.891106 0.000000 3.171679 2.246632 3.585689 4.067316 3.520655 4.952795 5.115502 5.829226 4.430813 3.793380 4.365578 5.095271 3.948406 4.874698 0.965527 0.000000 4.369798 4.169660 5.127921 4.529280 5.072047 0.985308 2.738069 3.350185 4.026970 3.392491 3.203594 3.642608 5.513412 6.032061 4.218786 5.064976 0.000000 4.780279 4.501504 5.429254 5.374496 5.721845 1.562009 3.253187 3.684299 4.926408 4.224984 3.677056 4.590630 6.254182 6.805035 4.409555 5.310884 0.965331 0.000000 3.941988 3.393928 4.836664 3.076730 3.999020 3.024321 3.956707 4.874154 2.605266 1.596304 3.809757 3.011635 4.154489 4.948695 2.779044 3.229878 2.711073 3.294102 0.000000 4.879270 4.273131 5.758112 3.750903 4.857255 3.732354 4.846131 5.752630 3.152855 2.179778 4.759918 3.620512 4.910580 5.715959 3.392649 3.717003 3.208644 3.698964 0.966090 0.000000 3.983477 3.534531 4.857732 3.527061 4.324719 2.169125 3.407866 4.268501 3.001193 2.098781 3.455957 3.073729 4.608788 5.311888 3.142587 3.805434 1.731651 2.332653 0.989528 1.567924 0.000000 6.174964 6.205694 7.034889 4.941814 6.216051 3.110527 4.102948 4.665028 4.102083 3.928333 4.829875 3.387646 6.285269 6.554135 6.417755 7.081807 2.770449 3.472290 4.071559 4.263179 3.423723 0.000000 5.586498 5.542558 6.421794 4.794183 5.855830 2.274870 3.551613 4.129299 4.031315 3.666236 4.248845 3.402495 6.055579 6.418456 5.687972 6.418281 1.817260 2.492851 3.507704 3.771365 2.712883 0.980293 0.000000 6.778884 6.876369 7.584856 5.760692 6.921238 3.537983 4.449032 4.838292 4.970238 4.843920 5.287809 4.169969 7.036627 7.233549 7.178951 7.894156 3.265067 3.811232 4.957426 5.165213 4.231459 0.965163 1.546332 0.000000 4.438055 4.807332 5.262843 2.968974 4.049072 3.090842 2.768121 3.426534 2.526316 2.946913 3.261545 1.484984 4.029125 4.040985 5.622235 6.151055 3.500853 4.418873 3.960460 4.590976 3.656947 2.765534 2.914033 3.281149 0.000000 3.748074 4.181660 4.517297 3.092524 3.694303 2.434710 1.801618 2.450619 2.857280 3.096710 2.372594 1.934973 3.910339 3.961942 5.150312 5.768434 3.070577 3.911361 3.873908 4.634353 3.454653 3.075980 2.936866 3.512776 0.982582 0.000000 5.052413 5.295454 5.903704 3.615212 4.827723 2.922552 3.121894 3.756728 2.951609 3.148323 3.760284 1.989038 4.832972 4.945151 5.893207 6.480916 3.100477 4.004313 3.893481 4.384951 3.448610 1.794687 2.086814 2.331604 0.984872 1.553766 0.000000 3.011431 2.148049 3.712359 3.484963 3.467349 3.591158 4.105826 4.907324 3.544307 2.714007 3.574568 4.058861 3.894994 4.796490 0.980824 1.544791 3.579877 3.884214 1.807983 2.424094 2.268784 5.601465 4.908130 6.407381 5.005912 4.645309 5.180735 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:-2.2852,.0452,1.3682;-2.4102,-.7528,.7966;-2.9619,-.0032,2.0552;-.9896,1.5497,-1.213;-2.408,1.346,.1982;1.1982,-1.0847,1.2057;.3581,.2081,2.0692;.4712,.2606,3.0263;-.0876,1.2501,-1.5931;-.0863,.2385,-1.6379;-.6119,.1512,1.9054;.6375,1.5087,-.889;-2.3386,1.9589,-.5717;-2.2704,2.846,-.1952;-2.4508,-2.0387,-.3675;-3.1676,-1.8783,-.9942;1.6489,-1.6767,.5598;1.7164,-2.5414,.9837;-.0286,-1.3541,-1.5454;.2935,-1.7876,-2.3464;.6213,-1.5644,-.8295;3.6327,.0052,-.3945;3.0698,-.7109,-.0322;4.3921,.0568,.199;1.615,1.8043,.1891;1.2086,1.3368,.9518;2.4139,1.2701,-.0265;-1.6279,-1.8591,-.8702; 0.9246553 0.5781773 0.5225969 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. 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= 1.84D-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 -8.24106884e-01 -1.50852943e+00 1.77780300e+00 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 0.000274173 0.000781366 -0.000194725 -0.000085284 -0.000174732 0.000111471 -0.000736870 -0.002297048 -0.001082481 -0.000771660 0.001968291 0.001275420 -0.001607933 -0.001190455 0.000597380 -0.000407108 -0.000673688 -0.001399914 0.000494271 0.002457411 0.000119565 -0.002492595 -0.000717328 -0.001026404 0.001029568 -0.000226992 -0.000372697 0.000347077 0.000006015 -0.001111619 0.001145735 -0.001572498 -0.000357696 0.001929679 0.000125176 0.001094625 0.002073026 -0.000767673 0.000072103 0.000535907 0.000126094 -0.002829722 -0.001653569 -0.001618850 0.000806316 0.003020306 -0.001750764 0.000431752 0.000227790 0.002283926 -0.000370123 -0.001196503 -0.000611706 0.001886793 0.000313909 -0.001295079 0.000529623 0.001289351 0.001000184 0.001699011 -0.000490671 0.000300313 0.000150502 0.001766684 0.001801051 -0.000429448 -0.000039104 -0.003663767 0.002124179 -0.002590278 0.002061382 -0.000627337 -0.001220753 0.001209961 -0.001700785 -0.001160248 -0.001710754 0.000428127 -0.000041888 0.000681376 -0.000143254 0.000046987 0.003468789 0.000319338 0.003663767 0.001360203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.773228991203 -688.773230460131 -0.000001468928 -688.773230455401 0.000000004730 -688.773230480566 -0.000000025165 -688.773230480852 -0.000000000286 -688.773230480890 -0.000000000038 -688.773230481 6 6.863629577314e+02 -2.866174995202e+03 8.646599578602e+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) PT20311.800S Tue Aug 1 12:39:25 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 -0.749384 0.442387 0.347470 0.506012 0.422050 0.399192 -0.738613 0.357095 -0.664677 0.438099 0.396511 0.503172 -0.719685 0.325554 -0.702304 0.314580 -0.722224 0.352687 -0.742866 0.343713 0.447363 -0.715343 0.384393 0.325184 -0.720511 0.365628 0.410229 0.394289 1.00000 -19.17484 -19.14388 -19.13806 -19.13709 -19.13619 -19.13568 -19.12975 -19.12952 -19.12762 -1.08006 -1.03766 -1.03316 -1.03030 -1.02230 -1.01853 -1.01427 -1.00910 -1.00564 -0.57540 -0.56853 -0.55753 -0.55127 -0.54619 -0.54373 -0.53993 -0.53916 -0.53331 -0.53042 -0.44611 -0.44193 -0.43526 -0.41369 -0.41059 -0.40803 -0.39665 -0.39463 -0.38043 -0.34534 -0.33940 -0.33785 -0.33646 -0.33378 -0.33111 -0.32797 -0.32578 -0.00026 0.03228 0.04248 0.04970 0.06622 0.07336 0.08044 0.09660 0.10437 0.11673 0.12143 0.12953 0.13106 0.13984 0.14444 0.15202 0.15345 0.16121 0.16344 0.17102 0.17799 0.18470 0.18607 0.19613 0.20776 0.21431 0.21994 0.22185 0.22946 0.23170 0.23462 0.24397 0.25401 0.26344 0.26764 0.27366 0.27660 0.28023 0.28176 0.28883 0.29373 0.29906 0.30277 0.30490 0.31871 0.34916 0.35954 0.37186 0.39077 0.41177 0.42657 0.44489 0.45931 0.46543 0.47456 0.49708 0.51625 0.52041 0.52893 0.53760 0.54595 0.55412 0.56205 0.57990 0.58200 0.58391 0.60375 0.61583 0.62189 0.62865 0.64305 0.67209 0.67525 0.69359 0.90277 0.92019 0.93920 0.94840 0.96960 0.97868 0.98814 0.99962 1.01117 1.02754 1.03294 1.04431 1.04939 1.05131 1.05864 1.06737 1.07319 1.07533 1.08335 1.09207 1.10368 1.11299 1.11777 1.12982 1.13748 1.14147 1.15601 1.18792 1.19884 1.23588 1.24999 1.26342 1.27528 1.28489 1.30366 1.30701 1.33333 1.33699 1.34308 1.35165 1.36660 1.36735 1.38217 1.40578 1.41128 1.43103 1.44436 1.45805 1.46305 1.49684 1.52531 1.53430 1.55196 1.56755 1.59202 1.59535 1.60285 1.61833 1.62531 1.63128 1.64888 1.65964 1.66955 1.69353 1.70044 1.74244 1.74850 1.77564 1.78313 1.80087 1.84933 1.85697 1.88248 2.00477 2.01376 2.02164 2.03102 2.04242 2.04498 2.05692 2.18223 2.21232 2.25333 2.26636 2.28862 2.30785 2.32491 2.34419 2.36596 2.38348 2.39611 2.43210 2.47380 2.56687 2.57882 2.58402 2.60599 2.60723 2.62528 2.63359 2.67804 2.69553 2.69917 2.72412 2.73228 2.76030 2.76744 2.80204 2.81386 2.85073 2.88611 2.90533 3.07062 3.07582 3.08754 3.09966 3.10418 3.11801 3.12720 3.12998 3.13809 3.14429 3.15413 3.16273 3.16425 3.17471 3.18037 3.18711 3.27473 3.28601 3.29468 3.29856 3.30797 3.31430 3.32040 3.32930 3.33629 3.34494 3.49791 3.65628 3.67838 3.69930 3.70607 3.71728 3.73037 3.74118 3.74576 3.85161 3.89104 3.90256 3.90509 3.91068 3.91733 3.92329 3.93706 3.93965 3.95413 4.96577 4.98454 5.00193 5.01203 5.01228 5.03345 5.04656 5.05533 5.17544 5.36882 5.37547 5.39328 5.41869 5.44987 5.46836 5.48023 5.48061 5.63450 5.64336 5.65381 5.65572 5.66500 5.67569 5.68188 5.71018 5.72257 5.75329 49.85820 49.86991 49.88041 49.90443 49.91016 49.92062 49.93532 49.93703 49.97552 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 -0.739074 0.426225 0.346586 0.508120 0.414999 0.396908 -0.737583 0.357011 -0.648110 0.451428 0.398405 0.499327 -0.722052 0.328708 -0.707891 0.313316 -0.714215 0.349442 -0.732016 0.343994 0.432271 -0.728947 0.390619 0.326529 -0.727008 0.373495 0.401591 0.397921 1.00000 -7.40483063e-01 -1.25796510e+00 1.83279517e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8821 -3.1974 4.6585 5.9555 -38.2232 -51.1543 -38.1374 -11.7889 3.7685 6.8187 4.2817 -8.6493 4.3676 -11.7889 3.7685 6.8187 -4.8235 -1.6034 39.1107 -1.2419 -14.6792 50.4405 -14.0970 -24.7197 -1.4498 -17.0134 -1096.5840 -683.4946 -358.7856 26.7589 75.6296 -175.6981 2.1527 -13.9484 61.6647 -362.1091 -288.7996 -188.1152 32.0373 10.5055 2.8181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7732305 7.633E-9 1.543E-5 5.5015612,-5.5681078,0.0665465,-3.6289741,0.9237109,9.8349015 C01 [X(H19O9)] -1.3629778 -1.8509151 0.4542402 -0.000028894 0.000025496 -0.000014941 0.000016599 -0.000009707 0.000016760 -0.000008843 -0.000013767 0.000021241 -0.000023343 -0.000008509 -0.000014830 -0.000009744 -0.000007086 0.000016236 -0.000008101 0.000001702 -0.000017851 -0.000024275 -0.000004967 0.000001552 -0.000008269 -0.000008080 0.000024155 0.000033053 0.000009485 0.000015861 -0.000003379 0.000009976 -0.000009407 0.000019124 -0.000027080 0.000010779 -0.000014760 -0.000007109 -0.000018821 0.000006437 0.000004792 -0.000017841 -0.000013997 -0.000026561 -0.000010845 -0.000020127 -0.000002531 -0.000010264 0.000015167 0.000013348 -0.000000265 0.000017005 0.000019109 -0.000009209 0.000014462 0.000012322 0.000016216 0.000006308 -0.000001392 -0.000011166 0.000015024 0.000005936 -0.000005882 -0.000005936 -0.000005910 0.000006911 -0.000026292 0.000009275 -0.000000261 0.000030276 0.000000555 0.000008663 0.000001685 0.000000028 -0.000008522 -0.000013198 -0.000018782 -0.000024290 0.000008140 0.000015309 0.000029951 0.000001679 -0.000010182 -0.000016390 0.000024200 0.000024329 0.000022458 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:.1321,-2.5325,-.8051;.4984,-2.6037,.1114;-.0753,-3.4326,-1.0861;1.8596,.205,-1.1598;1.4269,-1.6984,-1.6439;-1.8453,.104,.7999;-1.8271,-.6177,-.813;-2.6584,-.9588,-1.1653;1.6222,1.0448,-.6247;1.4455,.7674,.3329;-1.1838,-1.3635,-.844;.7117,1.3925,-.9971;2.1471,-1.0966,-1.948;1.9894,-.9545,-2.8905;1.2006,-2.4703,1.6924;2.1314,-2.7234,1.6497;-1.6845,.6072,1.6316;-2.2486,.2077,2.3054;1.0042,.3,1.7941;1.3941,.8163,2.5116;.026,.4406,1.844;-1.6182,3.2034,.6668;-1.762,2.3529,1.1326;-2.5002,3.5703,.5292;-.632,1.7849,-1.4927;-1.1346,.9495,-1.3698;-.9976,2.392,-.8088;1.2065,-1.4966,1.8105; Gaussian 16 GINC-BELVIS10 LAMSABHI Optimization basicity/ CONF19 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:.1321,-2.5325,-.8051;.4984,-2.6037,.1114;-.0753,-3.4326,-1.0861;1.8596,.205,-1.1598;1.4269,-1.6984,-1.6439;-1.8453,.104,.7999;-1.8271,-.6177,-.813;-2.6584,-.9588,-1.1653;1.6222,1.0448,-.6247;1.4455,.7674,.3329;-1.1838,-1.3635,-.844;.7117,1.3925,-.9971;2.1471,-1.0966,-1.948;1.9894,-.9545,-2.8905;1.2006,-2.4703,1.6924;2.1314,-2.7234,1.6497;-1.6845,.6072,1.6316;-2.2486,.2077,2.3054;1.0042,.3,1.7941;1.3941,.8163,2.5116;.026,.4406,1.844;-1.6182,3.2034,.6668;-1.762,2.3529,1.1326;-2.5002,3.5703,.5292;-.632,1.7849,-1.4927;-1.1346,.9495,-1.3698;-.9976,2.392,-.8088;1.2065,-1.4966,1.8105; Optimization basicity/ CONF19 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/CONF19/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 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 23 20 21 28 23 24 27 26 27 0.9895 0.9655 1.7539 1.7606 1.7351 1.0237 1.5486 0.9866 1.7671 0.9853 0.9652 0.9854 1.8016 1.0126 1.0433 1.5963 1.485 0.9661 0.9655 0.9808 0.9653 1.7317 1.8173 0.9661 0.9895 1.808 0.9803 0.9652 1.7947 0.9826 0.9849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 A41 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 6 18 18 21 10 10 10 20 20 21 23 23 24 17 12 12 26 7 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 26 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 23 21 23 23 20 21 28 21 28 28 24 27 27 22 26 27 27 25 106.3801 101.7642 110.1784 117.5666 116.8726 103.0295 117.9454 110.1522 86.0311 106.4572 121.7146 113.4403 108.0587 106.8132 106.059 102.7273 110.0301 105.7366 109.2479 100.8641 105.0599 106.4024 102.4497 104.5848 116.8653 124.3567 99.6839 114.3135 106.1273 105.5649 106.5896 118.6348 104.5584 105.2782 92.8169 111.7537 163.2641 101.3332 105.4885 104.3213 167.1059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 9 1 7 9 1 9 17 22 15 1 9 1 7 9 1 9 17 22 15 2 4 5 6 10 11 12 21 27 28 2 4 5 6 10 11 12 21 27 28 15 13 13 17 19 7 25 19 25 19 15 13 13 17 19 7 25 19 25 19 4 7 10 9 1 9 1 1 6 5 4 7 10 9 1 9 1 1 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0919 167.6678 168.0601 176.4562 172.2266 175.6841 171.3984 168.9437 172.9891 177.2666 180.735 178.2257 177.3949 185.0858 182.6199 178.4908 174.3605 184.8009 172.7529 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 D66 D67 D68 D69 D70 D71 D72 D73 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 3 3 5 5 11 11 8 8 8 11 11 11 26 26 26 10 10 12 12 6 8 11 4 4 4 12 12 12 4 4 10 10 2 2 2 16 16 16 6 6 6 18 18 18 23 23 23 6 18 21 24 27 23 23 24 24 12 27 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 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 25 25 25 25 26 26 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 23 18 21 23 18 21 23 5 14 5 14 25 25 25 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 10 20 28 10 20 28 10 20 28 22 22 22 17 17 12 26 12 26 7 7 4.6902 -125.6914 96.4511 127.0194 -3.3622 -141.2197 -101.9003 127.7182 -10.1393 -68.779 177.2679 175.6295 61.6763 43.9398 -70.0134 78.5078 -172.4437 -45.5441 63.5044 -151.9447 -42.8962 38.0351 161.4918 -97.3045 -86.9777 36.4791 137.6828 160.8006 -75.7426 25.4611 46.4728 158.22 -66.3411 45.4061 43.9175 164.5373 -66.3451 134.43 -108.8561 0.8416 -113.0061 3.7078 113.4055 54.0884 162.0299 -59.7298 48.2117 -42.0104 -172.9182 68.2639 70.2727 -60.635 -179.453 51.3108 173.4975 -57.5811 165.9063 -71.9071 57.0144 -55.256 66.9307 -164.1479 -51.047 -173.1416 54.6399 133.4308 19.9713 -75.1745 28.4047 178.6147 -77.806 36.12 -73.2859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00027 0.00031 0.00041 0.00071 0.00119 0.00137 0.00175 0.00196 0.00229 0.00241 0.00265 0.00293 0.00423 0.00458 0.00493 0.00570 0.00594 0.00618 0.00677 0.00733 0.00757 0.00785 0.00835 0.00927 0.00949 0.00995 0.01098 0.01125 0.01169 0.01271 0.01302 0.01331 0.01373 0.01408 0.01433 0.01547 0.01577 0.01711 0.01773 0.01875 0.01886 0.02020 0.02061 0.02104 0.02373 0.02534 0.02775 0.03128 0.03250 0.04018 0.04256 0.04440 0.04628 0.04815 0.05221 0.05529 0.05850 0.06121 0.06499 0.28585 0.32506 0.33842 0.38020 0.39904 0.41783 0.42679 0.43236 0.43756 0.44859 0.45566 0.46096 0.52294 0.52409 0.52528 0.52641 0.52660 0.52710 0.52741 Angle between quadratic step and forces= 66.92 degrees. 1 2 3 0.00184169 0.00000326 0.00000000 0.00000345 0.00000082 0.00000082 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 R31 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 A59 A60 A61 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 D66 D67 D68 D69 D70 D71 D72 D73 1.86992 1.82457 3.31430 3.32701 3.27887 1.93452 2.92646 1.86432 3.33937 1.86196 1.82388 1.86211 3.40456 1.91350 1.97151 3.01658 2.80621 1.82575 1.82458 1.85349 1.82421 3.27235 3.43412 1.82564 1.86994 3.41659 1.85249 1.82389 3.39147 1.85681 1.86114 1.85668 1.77612 1.92298 2.05192 2.03981 1.79820 2.05854 1.92252 1.50153 1.85803 2.12432 1.97991 1.88598 1.86424 1.85108 1.79293 1.92039 1.84545 1.90674 1.76041 1.83364 1.85707 1.78808 1.82535 2.03968 2.17043 1.73981 1.99515 1.85227 1.84245 1.86034 2.07057 1.82489 1.83745 1.61996 1.95047 2.84950 1.76860 1.84112 1.82075 2.91655 2.99521 3.09084 2.92636 2.93320 3.07974 3.00592 3.06627 2.99147 2.94862 3.01923 3.09389 3.15442 3.11063 3.09612 3.23036 3.18732 3.11525 3.04316 3.22538 3.01511 0.08186 -2.19373 1.68339 2.21691 -0.05868 -2.46475 -1.77850 2.22910 -0.17696 -1.20042 3.09391 3.06531 1.07646 0.76689 -1.22196 1.37022 -3.00971 -0.79490 1.10836 -2.65194 -0.74868 0.66384 2.81856 -1.69828 -1.51805 0.63668 2.40302 2.80650 -1.32196 0.44438 0.81110 2.76146 -1.15787 0.79249 0.76651 2.87172 -1.15794 2.34625 -1.89990 0.01469 -1.97233 0.06471 1.97930 0.94402 2.82796 -1.04248 0.84145 -0.73322 -3.01799 1.19143 1.22649 -1.05828 -3.13205 0.89554 3.02810 -1.00498 2.89561 -1.25502 0.99509 -0.96440 1.16816 -2.86492 -0.89094 -3.02189 0.95365 2.32881 0.34856 -1.31204 0.49576 3.11742 -1.35797 0.63041 -1.27908 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00003 0.00057 -0.00154 -0.00056 -0.00003 0.00037 -0.00002 -0.00068 0.00009 -0.00001 0.00014 0.00043 0.00002 0.00002 0.00009 0.00018 0.00000 0.00002 0.00009 0.00002 -0.00090 -0.00058 0.00001 0.00010 -0.00103 0.00005 0.00001 0.00142 -0.00005 -0.00007 -0.00015 -0.00154 0.00032 0.00022 -0.00084 0.00189 -0.00018 0.00061 -0.00172 0.00015 0.00179 -0.00097 -0.00013 -0.00041 0.00007 -0.00026 0.00107 -0.00012 -0.00047 0.00038 -0.00011 0.00002 0.00042 0.00009 -0.00109 -0.00191 0.00291 0.00013 -0.00064 0.00038 0.00004 -0.00086 0.00101 -0.00003 -0.00110 -0.00128 0.00095 0.00042 0.00031 -0.00012 0.00132 0.00004 -0.00002 0.00025 0.00016 -0.00053 -0.00044 -0.00010 0.00062 -0.00096 -0.00096 0.00013 0.00046 0.00053 0.00061 -0.00023 -0.00065 0.00048 -0.00107 -0.00063 0.00008 0.00209 0.00152 0.00003 0.00176 0.00119 -0.00030 0.00298 0.00242 0.00093 -0.00146 -0.00248 -0.00038 -0.00139 -0.00105 -0.00207 0.00113 0.00103 0.00185 0.00175 0.00026 0.00016 -0.00159 -0.00267 0.00053 -0.00203 -0.00311 0.00009 -0.00049 -0.00158 0.00163 0.00067 0.00084 0.00087 0.00105 0.00230 0.00143 0.00246 -0.00073 -0.00091 0.00004 -0.00129 -0.00147 -0.00052 0.00180 0.00197 0.00209 0.00225 -0.00107 -0.00080 -0.00138 -0.00174 -0.00146 -0.00205 0.00243 0.00182 0.00186 0.00255 0.00194 0.00199 0.00170 0.00109 0.00113 0.00378 0.00507 0.00517 -0.00787 -0.00617 0.00209 0.00245 0.00296 0.00333 -0.00338 -0.00383 0.00010 0.00003 0.00057 -0.00154 -0.00056 -0.00003 0.00037 -0.00002 -0.00068 0.00009 -0.00001 0.00014 0.00043 0.00002 0.00002 0.00009 0.00018 0.00000 0.00002 0.00009 0.00002 -0.00090 -0.00058 0.00001 0.00010 -0.00103 0.00005 0.00001 0.00142 -0.00005 -0.00007 -0.00015 -0.00154 0.00032 0.00022 -0.00084 0.00189 -0.00018 0.00061 -0.00172 0.00015 0.00179 -0.00097 -0.00013 -0.00041 0.00007 -0.00026 0.00107 -0.00012 -0.00047 0.00037 -0.00011 0.00002 0.00042 0.00008 -0.00109 -0.00190 0.00291 0.00013 -0.00064 0.00038 0.00004 -0.00086 0.00101 -0.00003 -0.00110 -0.00128 0.00095 0.00042 0.00031 -0.00012 0.00132 0.00004 -0.00002 0.00025 0.00016 -0.00053 -0.00044 -0.00010 0.00062 -0.00096 -0.00096 0.00013 0.00046 0.00053 0.00061 -0.00023 -0.00065 0.00047 -0.00107 -0.00063 0.00008 0.00209 0.00152 0.00003 0.00176 0.00119 -0.00030 0.00298 0.00242 0.00093 -0.00146 -0.00248 -0.00038 -0.00139 -0.00105 -0.00207 0.00113 0.00103 0.00185 0.00175 0.00026 0.00016 -0.00159 -0.00267 0.00053 -0.00203 -0.00311 0.00009 -0.00049 -0.00157 0.00163 0.00067 0.00084 0.00088 0.00105 0.00230 0.00143 0.00246 -0.00073 -0.00091 0.00004 -0.00129 -0.00147 -0.00052 0.00180 0.00197 0.00208 0.00225 -0.00107 -0.00080 -0.00138 -0.00174 -0.00146 -0.00205 0.00243 0.00182 0.00186 0.00255 0.00194 0.00199 0.00170 0.00109 0.00114 0.00378 0.00507 0.00517 -0.00787 -0.00617 0.00209 0.00245 0.00296 0.00332 -0.00338 -0.00383 1.87002 1.82460 3.31487 3.32547 3.27831 1.93448 2.92683 1.86430 3.33869 1.86205 1.82387 1.86225 3.40500 1.91352 1.97153 3.01667 2.80639 1.82575 1.82460 1.85358 1.82423 3.27145 3.43354 1.82565 1.87003 3.41557 1.85254 1.82390 3.39289 1.85676 1.86106 1.85653 1.77458 1.92329 2.05215 2.03897 1.80009 2.05836 1.92313 1.49981 1.85818 2.12611 1.97894 1.88585 1.86383 1.85115 1.79267 1.92146 1.84533 1.90626 1.76079 1.83353 1.85709 1.78850 1.82543 2.03859 2.16853 1.74272 1.99528 1.85163 1.84283 1.86038 2.06971 1.82590 1.83742 1.61886 1.94919 2.85044 1.76902 1.84144 1.82063 2.91786 2.99525 3.09082 2.92660 2.93336 3.07921 3.00548 3.06617 2.99209 2.94766 3.01827 3.09401 3.15488 3.11115 3.09673 3.23013 3.18667 3.11573 3.04209 3.22475 3.01518 0.08395 -2.19221 1.68342 2.21866 -0.05749 -2.46504 -1.77551 2.23152 -0.17603 -1.20188 3.09143 3.06494 1.07506 0.76584 -1.22403 1.37135 -3.00868 -0.79304 1.11011 -2.65167 -0.74852 0.66225 2.81589 -1.69775 -1.52007 0.63357 2.40311 2.80601 -1.32353 0.44601 0.81177 2.76230 -1.15700 0.79353 0.76880 2.87315 -1.15548 2.34552 -1.90081 0.01473 -1.97362 0.06324 1.97878 0.94582 2.82993 -1.04040 0.84371 -0.73429 -3.01879 1.19005 1.22475 -1.05974 -3.13409 0.89797 3.02992 -1.00312 2.89816 -1.25307 0.99707 -0.96270 1.16925 -2.86378 -0.88716 -3.01682 0.95882 2.32093 0.34240 -1.30996 0.49820 3.12038 -1.35465 0.62703 -1.28291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.006906 0.001843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.156116e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 626.3942964261 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) -0.0269944924 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989518 0.000000 0.965521 1.565324 0.000000 3.256442 3.370147 4.120953 0.000000 1.753853 2.182388 2.361261 2.011140 0.000000 3.665661 3.646728 4.381491 4.192477 4.464086 0.000000 2.739496 3.194779 3.326711 3.793271 3.527984 1.767118 0.000000 3.223814 3.781659 3.577456 4.665502 4.179185 2.377556 0.965156 0.000000 3.879479 3.888013 4.810644 1.023702 2.932962 3.864953 3.833643 4.757097 0.000000 3.729506 3.508579 4.686846 1.648013 3.160416 3.389292 3.733817 4.697473 1.012581 0.000000 1.760579 2.297969 2.359785 3.438413 2.750989 2.300758 0.985385 1.562489 3.704308 3.583171 0.000000 3.972244 4.152595 4.889744 1.659588 3.237843 3.380482 3.243521 4.112749 1.043276 1.642621 3.348484 0.000000 2.725510 3.038172 3.337544 1.548617 0.986555 4.993156 4.160750 4.870784 2.571474 3.028069 3.519277 3.026623 0.000000 3.207627 3.735546 3.696003 2.087241 1.556838 5.426247 4.358315 4.957649 3.043981 3.694718 3.798023 3.275032 0.966144 0.000000 2.717181 1.735101 3.205354 3.965700 3.431946 4.086664 4.344659 5.034170 4.231181 3.519993 3.652898 4.732182 4.004399 4.891106 0.000000 3.171679 2.246632 3.585689 4.067316 3.520655 4.952795 5.115502 5.829226 4.430813 3.793380 4.365578 5.095271 3.948406 4.874698 0.965527 0.000000 4.369798 4.169660 5.127921 4.529280 5.072047 0.985308 2.738069 3.350185 4.026970 3.392491 3.203594 3.642608 5.513412 6.032061 4.218786 5.064976 0.000000 4.780279 4.501504 5.429254 5.374496 5.721845 1.562009 3.253187 3.684299 4.926408 4.224984 3.677056 4.590630 6.254182 6.805035 4.409555 5.310884 0.965331 0.000000 3.941988 3.393928 4.836664 3.076730 3.999020 3.024321 3.956707 4.874154 2.605266 1.596304 3.809757 3.011635 4.154489 4.948695 2.779044 3.229878 2.711073 3.294102 0.000000 4.879270 4.273131 5.758112 3.750903 4.857255 3.732354 4.846131 5.752630 3.152855 2.179778 4.759918 3.620512 4.910580 5.715959 3.392649 3.717003 3.208644 3.698964 0.966090 0.000000 3.983477 3.534531 4.857732 3.527061 4.324719 2.169125 3.407866 4.268501 3.001193 2.098781 3.455957 3.073729 4.608788 5.311888 3.142587 3.805434 1.731651 2.332653 0.989528 1.567924 0.000000 6.174964 6.205694 7.034889 4.941814 6.216051 3.110527 4.102948 4.665028 4.102083 3.928333 4.829875 3.387646 6.285269 6.554135 6.417755 7.081807 2.770449 3.472290 4.071559 4.263179 3.423723 0.000000 5.586498 5.542558 6.421794 4.794183 5.855830 2.274870 3.551613 4.129299 4.031315 3.666236 4.248845 3.402495 6.055579 6.418456 5.687972 6.418281 1.817260 2.492851 3.507704 3.771365 2.712883 0.980293 0.000000 6.778884 6.876369 7.584856 5.760692 6.921238 3.537983 4.449032 4.838292 4.970238 4.843920 5.287809 4.169969 7.036627 7.233549 7.178951 7.894156 3.265067 3.811232 4.957426 5.165213 4.231459 0.965163 1.546332 0.000000 4.438055 4.807332 5.262843 2.968974 4.049072 3.090842 2.768121 3.426534 2.526316 2.946913 3.261545 1.484984 4.029125 4.040985 5.622235 6.151055 3.500853 4.418873 3.960460 4.590976 3.656947 2.765534 2.914033 3.281149 0.000000 3.748074 4.181660 4.517297 3.092524 3.694303 2.434710 1.801618 2.450619 2.857280 3.096710 2.372594 1.934973 3.910339 3.961942 5.150312 5.768434 3.070577 3.911361 3.873908 4.634353 3.454653 3.075980 2.936866 3.512776 0.982582 0.000000 5.052413 5.295454 5.903704 3.615212 4.827723 2.922552 3.121894 3.756728 2.951609 3.148323 3.760284 1.989038 4.832972 4.945151 5.893207 6.480916 3.100477 4.004313 3.893481 4.384951 3.448610 1.794687 2.086814 2.331604 0.984872 1.553766 0.000000 3.011431 2.148049 3.712359 3.484963 3.467349 3.591158 4.105826 4.907324 3.544307 2.714007 3.574568 4.058861 3.894994 4.796490 0.980824 1.544791 3.579877 3.884214 1.807983 2.424094 2.268784 5.601465 4.908130 6.407381 5.005912 4.645309 5.180735 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:-2.2852,.0452,1.3682;-2.4102,-.7528,.7966;-2.9619,-.0032,2.0552;-.9896,1.5497,-1.213;-2.408,1.346,.1982;1.1982,-1.0847,1.2057;.3581,.2081,2.0692;.4712,.2606,3.0263;-.0876,1.2501,-1.5931;-.0863,.2385,-1.6379;-.6119,.1512,1.9054;.6375,1.5087,-.889;-2.3386,1.9589,-.5717;-2.2704,2.846,-.1952;-2.4508,-2.0387,-.3675;-3.1676,-1.8783,-.9942;1.6489,-1.6767,.5598;1.7164,-2.5414,.9837;-.0286,-1.3541,-1.5454;.2935,-1.7876,-2.3464;.6213,-1.5644,-.8295;3.6327,.0052,-.3945;3.0698,-.7109,-.0322;4.3921,.0568,.199;1.615,1.8043,.1891;1.2086,1.3368,.9518;2.4139,1.2701,-.0265;-1.6279,-1.8591,-.8702; 0.9246553 0.5781773 0.5225969 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= 1.84D-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 -688.773230480883 -688.773230481 1 6.863629669834e+02 -2.866175012442e+03 8.646599658479e+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= 3.75D+01 1.16D+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= 1.17D+00 1.25D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.04D-02 1.07D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.54D-05 4.28D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.01D-08 1.78D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.22D-11 4.84D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.91D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.433 -0.952 95.592 -0.267 1.713 93.964 92.967 -0.738 88.696 -0.424 1.373 88.927 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8892S Tue Aug 1 12:58:01 2023 -19.17484 -19.14388 -19.13806 -19.13709 -19.13619 -19.13568 -19.12975 -19.12952 -19.12762 -1.08006 -1.03766 -1.03316 -1.03030 -1.02230 -1.01853 -1.01427 -1.00910 -1.00564 -0.57540 -0.56853 -0.55753 -0.55127 -0.54619 -0.54373 -0.53993 -0.53916 -0.53331 -0.53042 -0.44611 -0.44193 -0.43526 -0.41369 -0.41059 -0.40803 -0.39665 -0.39463 -0.38043 -0.34534 -0.33940 -0.33785 -0.33646 -0.33378 -0.33111 -0.32797 -0.32578 -0.00026 0.03228 0.04248 0.04970 0.06622 0.07336 0.08044 0.09660 0.10437 0.11673 0.12143 0.12953 0.13106 0.13984 0.14444 0.15202 0.15345 0.16121 0.16344 0.17102 0.17799 0.18470 0.18607 0.19613 0.20776 0.21431 0.21994 0.22185 0.22946 0.23170 0.23462 0.24397 0.25401 0.26344 0.26764 0.27366 0.27660 0.28023 0.28176 0.28883 0.29373 0.29906 0.30277 0.30490 0.31871 0.34916 0.35954 0.37186 0.39077 0.41177 0.42657 0.44489 0.45931 0.46543 0.47456 0.49708 0.51625 0.52041 0.52893 0.53760 0.54595 0.55412 0.56205 0.57990 0.58200 0.58391 0.60375 0.61583 0.62189 0.62865 0.64305 0.67209 0.67525 0.69359 0.90277 0.92019 0.93920 0.94839 0.96960 0.97868 0.98814 0.99962 1.01117 1.02754 1.03294 1.04431 1.04939 1.05131 1.05864 1.06737 1.07319 1.07533 1.08335 1.09207 1.10368 1.11299 1.11777 1.12982 1.13748 1.14147 1.15601 1.18792 1.19884 1.23588 1.24999 1.26342 1.27528 1.28489 1.30366 1.30701 1.33333 1.33699 1.34308 1.35165 1.36660 1.36735 1.38217 1.40578 1.41128 1.43103 1.44436 1.45805 1.46305 1.49684 1.52531 1.53430 1.55196 1.56755 1.59202 1.59535 1.60285 1.61833 1.62531 1.63128 1.64888 1.65964 1.66955 1.69353 1.70044 1.74244 1.74850 1.77564 1.78313 1.80087 1.84933 1.85697 1.88248 2.00477 2.01376 2.02164 2.03101 2.04242 2.04498 2.05692 2.18223 2.21232 2.25333 2.26636 2.28862 2.30785 2.32491 2.34419 2.36596 2.38348 2.39611 2.43210 2.47380 2.56687 2.57882 2.58402 2.60599 2.60723 2.62528 2.63359 2.67804 2.69553 2.69917 2.72412 2.73228 2.76030 2.76744 2.80204 2.81386 2.85073 2.88611 2.90533 3.07062 3.07582 3.08754 3.09966 3.10418 3.11801 3.12720 3.12998 3.13809 3.14429 3.15413 3.16273 3.16425 3.17471 3.18037 3.18711 3.27473 3.28601 3.29468 3.29856 3.30797 3.31430 3.32040 3.32930 3.33629 3.34494 3.49791 3.65628 3.67838 3.69930 3.70607 3.71728 3.73037 3.74118 3.74576 3.85161 3.89104 3.90256 3.90509 3.91068 3.91733 3.92329 3.93706 3.93965 3.95413 4.96577 4.98454 5.00193 5.01203 5.01228 5.03345 5.04656 5.05533 5.17544 5.36882 5.37547 5.39328 5.41869 5.44987 5.46836 5.48023 5.48061 5.63450 5.64336 5.65381 5.65572 5.66500 5.67569 5.68188 5.71018 5.72257 5.75329 49.85820 49.86991 49.88041 49.90443 49.91016 49.92062 49.93532 49.93703 49.97552 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 -0.739074 0.426225 0.346586 0.508120 0.414999 0.396908 -0.737583 0.357011 -0.648110 0.451428 0.398404 0.499327 -0.722052 0.328708 -0.707891 0.313316 -0.714216 0.349442 -0.732016 0.343994 0.432271 -0.728947 0.390619 0.326529 -0.727008 0.373495 0.401591 0.397921 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 0.033738 0.017833 0.810765 0.021655 0.003346 0.032135 0.044249 -0.011798 0.048078 1.00000 -7.40482786e-01 -1.25796526e+00 1.83279561e+00 1.00433131e+02 -9.52240335e-01 9.55919685e+01 -2.66638154e-01 1.71251584e+00 9.39636727e+01 -13.1726 -0.0010 -0.0007 -0.0003 6.7501 10.3998 32.2186 40.1683 44.4275 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 31.9743 38.8223 43.8898 56.6452 67.7836 81.4129 84.0224 97.1927 111.3392 182.2577 183.7462 194.6587 205.2138 207.4398 212.4645 234.7121 246.7250 262.4243 264.0587 269.9790 280.8310 291.4784 303.0866 307.6909 320.5072 328.2540 346.9306 370.8708 416.6943 421.9014 430.1836 455.4796 477.7745 515.1701 527.3558 573.7777 686.0105 710.6646 720.8165 724.9078 761.6273 770.2441 807.1551 835.7434 847.9321 901.4085 961.1320 1027.1155 1374.9163 1591.5462 1600.9016 1606.6337 1615.6916 1622.2222 1627.9477 1633.1687 1662.5571 1711.5066 1752.2227 2292.6889 2663.5335 2905.5663 3277.9211 3303.5599 3351.8988 3386.4517 3407.3277 3414.0125 3476.9633 3492.9864 3510.6330 3814.6231 3819.1496 3824.7001 3828.5440 3828.7299 3831.0734 3832.8235 4.9325 5.3644 5.5179 5.2465 6.0686 6.0658 6.1980 6.7153 6.0620 4.7163 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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 -688.7732305 1.798E-9 1.544E-5 0.23297 0.2549056 -688.5183249 -688.5173807 -688.589786 5.5015598,-5.568108,0.0665482,-3.6289744,0.9237115,9.8349014 C01 [X(H19O9)] -1.3629783 -1.8509152 0.4542402 -1.1756539 0.0146608 -0.0335391 0.0344106 -0.8311116 0.0257583 -0.0428478 0.0035962 -1.1398667 0.544434 0.0174391 0.2910772 0.0315979 0.3239322 0.0847701 0.2852369 0.0531029 1.0221881 0.4125798 0.0132378 -0.0135708 -0.0079353 0.3129869 0.0033188 -0.0103135 0.0598687 0.3860776 0.4613419 -0.2175429 -0.1746101 -0.2287275 1.1845741 0.5601966 -0.1824052 0.5716834 0.7341388 0.7119975 0.2447067 -0.2438202 0.2552069 0.6227783 -0.1946044 -0.2521461 -0.2042092 0.4983393 0.3650816 -0.0306024 0.0312526 -0.0346158 0.4969626 0.2625011 0.0398554 0.2854954 0.927979 -0.9465918 0.1134875 0.0499462 0.1459988 -1.0750028 0.0106026 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-0.000024288 0.000008140 0.000015304 0.000029955 0.000001682 -0.000010184 -0.000016389 0.000024197 0.000024327 0.000022461 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:.1321,-2.5325,-.8051;.4984,-2.6037,.1114;-.0753,-3.4326,-1.0861;1.8596,.205,-1.1598;1.4269,-1.6984,-1.6439;-1.8453,.104,.7999;-1.8271,-.6177,-.813;-2.6584,-.9588,-1.1653;1.6222,1.0448,-.6247;1.4455,.7674,.3329;-1.1838,-1.3635,-.844;.7117,1.3925,-.9971;2.1471,-1.0966,-1.948;1.9894,-.9545,-2.8905;1.2006,-2.4703,1.6924;2.1314,-2.7234,1.6497;-1.6845,.6072,1.6316;-2.2486,.2077,2.3054;1.0042,.3,1.7941;1.3941,.8163,2.5116;.026,.4406,1.844;-1.6182,3.2034,.6668;-1.762,2.3529,1.1326;-2.5002,3.5703,.5292;-.632,1.7849,-1.4927;-1.1346,.9495,-1.3698;-.9976,2.392,-.8088;1.2065,-1.4966,1.8105; 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:.1321,-2.5325,-.8051;.4984,-2.6037,.1114;-.0753,-3.4326,-1.0861;1.8596,.205,-1.1598;1.4269,-1.6984,-1.6439;-1.8453,.104,.7999;-1.8271,-.6177,-.813;-2.6584,-.9588,-1.1653;1.6222,1.0448,-.6247;1.4455,.7674,.3329;-1.1838,-1.3635,-.844;.7117,1.3925,-.9971;2.1471,-1.0966,-1.948;1.9894,-.9545,-2.8905;1.2006,-2.4703,1.6924;2.1314,-2.7234,1.6497;-1.6845,.6072,1.6316;-2.2486,.2077,2.3054;1.0042,.3,1.7941;1.3941,.8163,2.5116;.026,.4406,1.844;-1.6182,3.2034,.6668;-1.762,2.3529,1.1326;-2.5002,3.5703,.5292;-.632,1.7849,-1.4927;-1.1346,.9495,-1.3698;-.9976,2.392,-.8088;1.2065,-1.4966,1.8105; 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/ CONF19 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 45 626.3942964261 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) -0.0269944924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989518 0.000000 0.965521 1.565324 0.000000 3.256442 3.370147 4.120953 0.000000 1.753853 2.182388 2.361261 2.011140 0.000000 3.665661 3.646728 4.381491 4.192477 4.464086 0.000000 2.739496 3.194779 3.326711 3.793271 3.527984 1.767118 0.000000 3.223814 3.781659 3.577456 4.665502 4.179185 2.377556 0.965156 0.000000 3.879479 3.888013 4.810644 1.023702 2.932962 3.864953 3.833643 4.757097 0.000000 3.729506 3.508579 4.686846 1.648013 3.160416 3.389292 3.733817 4.697473 1.012581 0.000000 1.760579 2.297969 2.359785 3.438413 2.750989 2.300758 0.985385 1.562489 3.704308 3.583171 0.000000 3.972244 4.152595 4.889744 1.659588 3.237843 3.380482 3.243521 4.112749 1.043276 1.642621 3.348484 0.000000 2.725510 3.038172 3.337544 1.548617 0.986555 4.993156 4.160750 4.870784 2.571474 3.028069 3.519277 3.026623 0.000000 3.207627 3.735546 3.696003 2.087241 1.556838 5.426247 4.358315 4.957649 3.043981 3.694718 3.798023 3.275032 0.966144 0.000000 2.717181 1.735101 3.205354 3.965700 3.431946 4.086664 4.344659 5.034170 4.231181 3.519993 3.652898 4.732182 4.004399 4.891106 0.000000 3.171679 2.246632 3.585689 4.067316 3.520655 4.952795 5.115502 5.829226 4.430813 3.793380 4.365578 5.095271 3.948406 4.874698 0.965527 0.000000 4.369798 4.169660 5.127921 4.529280 5.072047 0.985308 2.738069 3.350185 4.026970 3.392491 3.203594 3.642608 5.513412 6.032061 4.218786 5.064976 0.000000 4.780279 4.501504 5.429254 5.374496 5.721845 1.562009 3.253187 3.684299 4.926408 4.224984 3.677056 4.590630 6.254182 6.805035 4.409555 5.310884 0.965331 0.000000 3.941988 3.393928 4.836664 3.076730 3.999020 3.024321 3.956707 4.874154 2.605266 1.596304 3.809757 3.011635 4.154489 4.948695 2.779044 3.229878 2.711073 3.294102 0.000000 4.879270 4.273131 5.758112 3.750903 4.857255 3.732354 4.846131 5.752630 3.152855 2.179778 4.759918 3.620512 4.910580 5.715959 3.392649 3.717003 3.208644 3.698964 0.966090 0.000000 3.983477 3.534531 4.857732 3.527061 4.324719 2.169125 3.407866 4.268501 3.001193 2.098781 3.455957 3.073729 4.608788 5.311888 3.142587 3.805434 1.731651 2.332653 0.989528 1.567924 0.000000 6.174964 6.205694 7.034889 4.941814 6.216051 3.110527 4.102948 4.665028 4.102083 3.928333 4.829875 3.387646 6.285269 6.554135 6.417755 7.081807 2.770449 3.472290 4.071559 4.263179 3.423723 0.000000 5.586498 5.542558 6.421794 4.794183 5.855830 2.274870 3.551613 4.129299 4.031315 3.666236 4.248845 3.402495 6.055579 6.418456 5.687972 6.418281 1.817260 2.492851 3.507704 3.771365 2.712883 0.980293 0.000000 6.778884 6.876369 7.584856 5.760692 6.921238 3.537983 4.449032 4.838292 4.970238 4.843920 5.287809 4.169969 7.036627 7.233549 7.178951 7.894156 3.265067 3.811232 4.957426 5.165213 4.231459 0.965163 1.546332 0.000000 4.438055 4.807332 5.262843 2.968974 4.049072 3.090842 2.768121 3.426534 2.526316 2.946913 3.261545 1.484984 4.029125 4.040985 5.622235 6.151055 3.500853 4.418873 3.960460 4.590976 3.656947 2.765534 2.914033 3.281149 0.000000 3.748074 4.181660 4.517297 3.092524 3.694303 2.434710 1.801618 2.450619 2.857280 3.096710 2.372594 1.934973 3.910339 3.961942 5.150312 5.768434 3.070577 3.911361 3.873908 4.634353 3.454653 3.075980 2.936866 3.512776 0.982582 0.000000 5.052413 5.295454 5.903704 3.615212 4.827723 2.922552 3.121894 3.756728 2.951609 3.148323 3.760284 1.989038 4.832972 4.945151 5.893207 6.480916 3.100477 4.004313 3.893481 4.384951 3.448610 1.794687 2.086814 2.331604 0.984872 1.553766 0.000000 3.011431 2.148049 3.712359 3.484963 3.467349 3.591158 4.105826 4.907324 3.544307 2.714007 3.574568 4.058861 3.894994 4.796490 0.980824 1.544791 3.579877 3.884214 1.807983 2.424094 2.268784 5.601465 4.908130 6.407381 5.005912 4.645309 5.180735 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:-2.2852,.0452,1.3682;-2.4102,-.7528,.7966;-2.9619,-.0032,2.0552;-.9896,1.5497,-1.213;-2.408,1.346,.1982;1.1982,-1.0847,1.2057;.3581,.2081,2.0692;.4712,.2606,3.0263;-.0876,1.2501,-1.5931;-.0863,.2385,-1.6379;-.6119,.1512,1.9054;.6375,1.5087,-.889;-2.3386,1.9589,-.5717;-2.2704,2.846,-.1952;-2.4508,-2.0387,-.3675;-3.1676,-1.8783,-.9942;1.6489,-1.6767,.5598;1.7164,-2.5414,.9837;-.0286,-1.3541,-1.5454;.2935,-1.7876,-2.3464;.6213,-1.5644,-.8295;3.6327,.0052,-.3945;3.0698,-.7109,-.0322;4.3921,.0568,.199;1.615,1.8043,.1891;1.2086,1.3368,.9518;2.4139,1.2701,-.0265;-1.6279,-1.8591,-.8702; 0.9246553 0.5781773 0.5225969 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= 1.84D-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 -688.773230480884 -688.773230481 1 6.863629540711e+02 -2.866175009079e+03 8.646599753981e+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. PT146.600S Tue Aug 1 12:58:20 2023 -19.17484 -19.14387 -19.13806 -19.13709 -19.13619 -19.13568 -19.12975 -19.12952 -19.12762 -1.08006 -1.03766 -1.03316 -1.03030 -1.02230 -1.01853 -1.01427 -1.00910 -1.00564 -0.57540 -0.56853 -0.55753 -0.55127 -0.54619 -0.54373 -0.53993 -0.53916 -0.53331 -0.53042 -0.44611 -0.44193 -0.43526 -0.41369 -0.41059 -0.40803 -0.39665 -0.39463 -0.38043 -0.34534 -0.33940 -0.33785 -0.33646 -0.33378 -0.33111 -0.32797 -0.32578 -0.00026 0.03228 0.04248 0.04970 0.06622 0.07336 0.08044 0.09660 0.10437 0.11673 0.12143 0.12953 0.13106 0.13984 0.14444 0.15202 0.15345 0.16121 0.16344 0.17102 0.17799 0.18470 0.18607 0.19613 0.20776 0.21431 0.21994 0.22185 0.22946 0.23170 0.23462 0.24397 0.25401 0.26344 0.26764 0.27366 0.27660 0.28023 0.28176 0.28883 0.29373 0.29906 0.30277 0.30490 0.31871 0.34916 0.35954 0.37186 0.39077 0.41177 0.42657 0.44489 0.45931 0.46543 0.47456 0.49708 0.51625 0.52041 0.52893 0.53760 0.54595 0.55412 0.56205 0.57990 0.58200 0.58391 0.60375 0.61583 0.62189 0.62865 0.64305 0.67209 0.67525 0.69359 0.90277 0.92019 0.93920 0.94840 0.96960 0.97868 0.98814 0.99962 1.01117 1.02754 1.03294 1.04431 1.04939 1.05131 1.05864 1.06737 1.07319 1.07533 1.08335 1.09207 1.10368 1.11299 1.11777 1.12982 1.13748 1.14147 1.15601 1.18792 1.19884 1.23588 1.24999 1.26342 1.27528 1.28489 1.30366 1.30701 1.33333 1.33699 1.34308 1.35165 1.36660 1.36735 1.38217 1.40578 1.41128 1.43103 1.44436 1.45805 1.46305 1.49684 1.52531 1.53430 1.55196 1.56755 1.59202 1.59535 1.60285 1.61833 1.62531 1.63128 1.64888 1.65964 1.66955 1.69353 1.70044 1.74244 1.74850 1.77564 1.78313 1.80087 1.84933 1.85697 1.88248 2.00477 2.01376 2.02164 2.03102 2.04242 2.04498 2.05692 2.18223 2.21232 2.25333 2.26636 2.28862 2.30785 2.32491 2.34419 2.36596 2.38348 2.39611 2.43210 2.47380 2.56687 2.57882 2.58402 2.60599 2.60723 2.62528 2.63359 2.67804 2.69553 2.69917 2.72412 2.73228 2.76030 2.76744 2.80204 2.81386 2.85073 2.88611 2.90533 3.07062 3.07582 3.08754 3.09966 3.10418 3.11801 3.12720 3.12998 3.13809 3.14429 3.15413 3.16273 3.16425 3.17471 3.18037 3.18711 3.27473 3.28601 3.29468 3.29856 3.30797 3.31430 3.32040 3.32930 3.33629 3.34494 3.49791 3.65628 3.67838 3.69930 3.70607 3.71728 3.73037 3.74118 3.74576 3.85161 3.89104 3.90256 3.90509 3.91068 3.91733 3.92329 3.93706 3.93965 3.95413 4.96577 4.98454 5.00193 5.01203 5.01228 5.03345 5.04656 5.05533 5.17544 5.36882 5.37547 5.39328 5.41869 5.44987 5.46836 5.48023 5.48061 5.63450 5.64336 5.65381 5.65572 5.66500 5.67569 5.68188 5.71018 5.72257 5.75329 49.85820 49.86991 49.88041 49.90443 49.91016 49.92062 49.93532 49.93703 49.97552 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 -0.739074 0.426225 0.346586 0.508120 0.414999 0.396908 -0.737583 0.357011 -0.648110 0.451428 0.398405 0.499327 -0.722052 0.328708 -0.707891 0.313316 -0.714215 0.349442 -0.732016 0.343994 0.432271 -0.728947 0.390619 0.326529 -0.727008 0.373495 0.401591 0.397921 1.00000 -1.8821 -3.1974 4.6585 5.9555 -38.2232 -51.1543 -38.1374 -11.7889 3.7685 6.8187 4.2817 -8.6493 4.3676 -11.7889 3.7685 6.8187 -4.8235 -1.6034 39.1107 -1.2419 -14.6792 50.4405 -14.0970 -24.7197 -1.4498 -17.0134 -1096.5841 -683.4946 -358.7856 26.7589 75.6296 -175.6980 2.1527 -13.9483 61.6647 -362.1091 -288.7996 -188.1152 32.0373 10.5055 2.8181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF19 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7732305 RMSD=2.395e-09 Dipole=-1.3629777,-1.850915,0.4542403 Quadrupole=5.5015613,-5.5681078,0.0665465,-3.6289733,0.9237111,9.8349012 PG=C01 [X(H19O9)] 0 0.1320779687 -2.5325053274 -0.805051979 0 0.4984066037 -2.6037055541 0.1113976837 0 -0.0753491225 -3.4326367773 -1.0860650275 0 1.8596229553 0.2050416911 -1.1597919242 0 1.4268987196 -1.698391694 -1.6439165135 0 -1.8452646575 0.1040179825 0.7999182091 0 -1.8270750841 -0.6176955046 -0.8129996976 0 -2.6583802374 -0.9588000527 -1.1652871957 0 1.6221742591 1.0448467365 -0.624711569 0 1.4455139717 0.7673524797 0.332946398 0 -1.1838220165 -1.3635170835 -0.8439560625 0 0.7117368629 1.3925231567 -0.9970674601 0 2.1471352129 -1.0966327468 -1.9479507036 0 1.9894146761 -0.9544720116 -2.8904734122 0 1.2006036312 -2.4702627511 1.6924375055 0 2.1313742111 -2.7234110333 1.6497227288 0 -1.6844600495 0.6072144927 1.6316433547 0 -2.2486324576 0.2076541813 2.3053832005 0 1.0042423783 0.2999702056 1.7941170619 0 1.3940786304 0.8163253182 2.5115669116 0 0.0260313043 0.4406258388 1.8439729829 0 -1.6181548598 3.2033862354 0.6668206524 0 -1.7619647242 2.3528886992 1.1325967792 0 -2.500183063 3.5703005264 0.5292017175 0 -0.6319927826 1.7848653328 -1.492684394 0 -1.1345902487 0.9495380243 -1.3698397194 0 -0.9976181926 2.3919896345 -0.8088045785 0 1.2064773545 -1.4965914634 1.8105295725 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:.1321,-2.5325,-.8051;.4984,-2.6037,.1114;-.0753,-3.4326,-1.0861;1.8596,.205,-1.1598;1.4269,-1.6984,-1.6439;-1.8453,.104,.7999;-1.8271,-.6177,-.813;-2.6584,-.9588,-1.1653;1.6222,1.0448,-.6247;1.4455,.7674,.3329;-1.1838,-1.3635,-.844;.7117,1.3925,-.9971;2.1471,-1.0966,-1.948;1.9894,-.9545,-2.8905;1.2006,-2.4703,1.6924;2.1314,-2.7234,1.6497;-1.6845,.6072,1.6316;-2.2486,.2077,2.3054;1.0042,.3,1.7941;1.3941,.8163,2.5116;.026,.4406,1.844;-1.6182,3.2034,.6668;-1.762,2.3529,1.1326;-2.5002,3.5703,.5292;-.632,1.7849,-1.4927;-1.1346,.9495,-1.3698;-.9976,2.392,-.8088;1.2065,-1.4966,1.8105; 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/ CONF19 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 45 626.3942964261 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) -0.0269944924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989518 0.000000 0.965521 1.565324 0.000000 3.256442 3.370147 4.120953 0.000000 1.753853 2.182388 2.361261 2.011140 0.000000 3.665661 3.646728 4.381491 4.192477 4.464086 0.000000 2.739496 3.194779 3.326711 3.793271 3.527984 1.767118 0.000000 3.223814 3.781659 3.577456 4.665502 4.179185 2.377556 0.965156 0.000000 3.879479 3.888013 4.810644 1.023702 2.932962 3.864953 3.833643 4.757097 0.000000 3.729506 3.508579 4.686846 1.648013 3.160416 3.389292 3.733817 4.697473 1.012581 0.000000 1.760579 2.297969 2.359785 3.438413 2.750989 2.300758 0.985385 1.562489 3.704308 3.583171 0.000000 3.972244 4.152595 4.889744 1.659588 3.237843 3.380482 3.243521 4.112749 1.043276 1.642621 3.348484 0.000000 2.725510 3.038172 3.337544 1.548617 0.986555 4.993156 4.160750 4.870784 2.571474 3.028069 3.519277 3.026623 0.000000 3.207627 3.735546 3.696003 2.087241 1.556838 5.426247 4.358315 4.957649 3.043981 3.694718 3.798023 3.275032 0.966144 0.000000 2.717181 1.735101 3.205354 3.965700 3.431946 4.086664 4.344659 5.034170 4.231181 3.519993 3.652898 4.732182 4.004399 4.891106 0.000000 3.171679 2.246632 3.585689 4.067316 3.520655 4.952795 5.115502 5.829226 4.430813 3.793380 4.365578 5.095271 3.948406 4.874698 0.965527 0.000000 4.369798 4.169660 5.127921 4.529280 5.072047 0.985308 2.738069 3.350185 4.026970 3.392491 3.203594 3.642608 5.513412 6.032061 4.218786 5.064976 0.000000 4.780279 4.501504 5.429254 5.374496 5.721845 1.562009 3.253187 3.684299 4.926408 4.224984 3.677056 4.590630 6.254182 6.805035 4.409555 5.310884 0.965331 0.000000 3.941988 3.393928 4.836664 3.076730 3.999020 3.024321 3.956707 4.874154 2.605266 1.596304 3.809757 3.011635 4.154489 4.948695 2.779044 3.229878 2.711073 3.294102 0.000000 4.879270 4.273131 5.758112 3.750903 4.857255 3.732354 4.846131 5.752630 3.152855 2.179778 4.759918 3.620512 4.910580 5.715959 3.392649 3.717003 3.208644 3.698964 0.966090 0.000000 3.983477 3.534531 4.857732 3.527061 4.324719 2.169125 3.407866 4.268501 3.001193 2.098781 3.455957 3.073729 4.608788 5.311888 3.142587 3.805434 1.731651 2.332653 0.989528 1.567924 0.000000 6.174964 6.205694 7.034889 4.941814 6.216051 3.110527 4.102948 4.665028 4.102083 3.928333 4.829875 3.387646 6.285269 6.554135 6.417755 7.081807 2.770449 3.472290 4.071559 4.263179 3.423723 0.000000 5.586498 5.542558 6.421794 4.794183 5.855830 2.274870 3.551613 4.129299 4.031315 3.666236 4.248845 3.402495 6.055579 6.418456 5.687972 6.418281 1.817260 2.492851 3.507704 3.771365 2.712883 0.980293 0.000000 6.778884 6.876369 7.584856 5.760692 6.921238 3.537983 4.449032 4.838292 4.970238 4.843920 5.287809 4.169969 7.036627 7.233549 7.178951 7.894156 3.265067 3.811232 4.957426 5.165213 4.231459 0.965163 1.546332 0.000000 4.438055 4.807332 5.262843 2.968974 4.049072 3.090842 2.768121 3.426534 2.526316 2.946913 3.261545 1.484984 4.029125 4.040985 5.622235 6.151055 3.500853 4.418873 3.960460 4.590976 3.656947 2.765534 2.914033 3.281149 0.000000 3.748074 4.181660 4.517297 3.092524 3.694303 2.434710 1.801618 2.450619 2.857280 3.096710 2.372594 1.934973 3.910339 3.961942 5.150312 5.768434 3.070577 3.911361 3.873908 4.634353 3.454653 3.075980 2.936866 3.512776 0.982582 0.000000 5.052413 5.295454 5.903704 3.615212 4.827723 2.922552 3.121894 3.756728 2.951609 3.148323 3.760284 1.989038 4.832972 4.945151 5.893207 6.480916 3.100477 4.004313 3.893481 4.384951 3.448610 1.794687 2.086814 2.331604 0.984872 1.553766 0.000000 3.011431 2.148049 3.712359 3.484963 3.467349 3.591158 4.105826 4.907324 3.544307 2.714007 3.574568 4.058861 3.894994 4.796490 0.980824 1.544791 3.579877 3.884214 1.807983 2.424094 2.268784 5.601465 4.908130 6.407381 5.005912 4.645309 5.180735 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:-2.2852,.0452,1.3682;-2.4102,-.7528,.7966;-2.9619,-.0032,2.0552;-.9896,1.5497,-1.213;-2.408,1.346,.1982;1.1982,-1.0847,1.2057;.3581,.2081,2.0692;.4712,.2606,3.0263;-.0876,1.2501,-1.5931;-.0863,.2385,-1.6379;-.6119,.1512,1.9054;.6375,1.5087,-.889;-2.3386,1.9589,-.5717;-2.2704,2.846,-.1952;-2.4508,-2.0387,-.3675;-3.1676,-1.8783,-.9942;1.6489,-1.6767,.5598;1.7164,-2.5414,.9837;-.0286,-1.3541,-1.5454;.2935,-1.7876,-2.3464;.6213,-1.5644,-.8295;3.6327,.0052,-.3945;3.0698,-.7109,-.0322;4.3921,.0568,.199;1.615,1.8043,.1891;1.2086,1.3368,.9518;2.4139,1.2701,-.0265;-1.6279,-1.8591,-.8702; 0.9246553 0.5781773 0.5225969 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= 1.84D-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 -688.773230480884 -688.773230481 1 6.863629540711e+02 -2.866175009079e+03 8.646599753981e+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. PT1939.200S Tue Aug 1 13:02:55 2023 -19.17484 -19.14387 -19.13806 -19.13709 -19.13619 -19.13568 -19.12975 -19.12952 -19.12762 -1.08006 -1.03766 -1.03316 -1.03030 -1.02230 -1.01853 -1.01427 -1.00910 -1.00564 -0.57540 -0.56853 -0.55753 -0.55127 -0.54619 -0.54373 -0.53993 -0.53916 -0.53331 -0.53042 -0.44611 -0.44193 -0.43526 -0.41369 -0.41059 -0.40803 -0.39665 -0.39463 -0.38043 -0.34534 -0.33940 -0.33785 -0.33646 -0.33378 -0.33111 -0.32797 -0.32578 -0.00026 0.03228 0.04248 0.04970 0.06622 0.07336 0.08044 0.09660 0.10437 0.11673 0.12143 0.12953 0.13106 0.13984 0.14444 0.15202 0.15345 0.16121 0.16344 0.17102 0.17799 0.18470 0.18607 0.19613 0.20776 0.21431 0.21994 0.22185 0.22946 0.23170 0.23462 0.24397 0.25401 0.26344 0.26764 0.27366 0.27660 0.28023 0.28176 0.28883 0.29373 0.29906 0.30277 0.30490 0.31871 0.34916 0.35954 0.37186 0.39077 0.41177 0.42657 0.44489 0.45931 0.46543 0.47456 0.49708 0.51625 0.52041 0.52893 0.53760 0.54595 0.55412 0.56205 0.57990 0.58200 0.58391 0.60375 0.61583 0.62189 0.62865 0.64305 0.67209 0.67525 0.69359 0.90277 0.92019 0.93920 0.94840 0.96960 0.97868 0.98814 0.99962 1.01117 1.02754 1.03294 1.04431 1.04939 1.05131 1.05864 1.06737 1.07319 1.07533 1.08335 1.09207 1.10368 1.11299 1.11777 1.12982 1.13748 1.14147 1.15601 1.18792 1.19884 1.23588 1.24999 1.26342 1.27528 1.28489 1.30366 1.30701 1.33333 1.33699 1.34308 1.35165 1.36660 1.36735 1.38217 1.40578 1.41128 1.43103 1.44436 1.45805 1.46305 1.49684 1.52531 1.53430 1.55196 1.56755 1.59202 1.59535 1.60285 1.61833 1.62531 1.63128 1.64888 1.65964 1.66955 1.69353 1.70044 1.74244 1.74850 1.77564 1.78313 1.80087 1.84933 1.85697 1.88248 2.00477 2.01376 2.02164 2.03102 2.04242 2.04498 2.05692 2.18223 2.21232 2.25333 2.26636 2.28862 2.30785 2.32491 2.34419 2.36596 2.38348 2.39611 2.43210 2.47380 2.56687 2.57882 2.58402 2.60599 2.60723 2.62528 2.63359 2.67804 2.69553 2.69917 2.72412 2.73228 2.76030 2.76744 2.80204 2.81386 2.85073 2.88611 2.90533 3.07062 3.07582 3.08754 3.09966 3.10418 3.11801 3.12720 3.12998 3.13809 3.14429 3.15413 3.16273 3.16425 3.17471 3.18037 3.18711 3.27473 3.28601 3.29468 3.29856 3.30797 3.31430 3.32040 3.32930 3.33629 3.34494 3.49791 3.65628 3.67838 3.69930 3.70607 3.71728 3.73037 3.74118 3.74576 3.85161 3.89104 3.90256 3.90509 3.91068 3.91733 3.92329 3.93706 3.93965 3.95413 4.96577 4.98454 5.00193 5.01203 5.01228 5.03345 5.04656 5.05533 5.17544 5.36882 5.37547 5.39328 5.41869 5.44987 5.46836 5.48023 5.48061 5.63450 5.64336 5.65381 5.65572 5.66500 5.67569 5.68188 5.71018 5.72257 5.75329 49.85820 49.86991 49.88041 49.90443 49.91016 49.92062 49.93532 49.93703 49.97552 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 -0.739074 0.426225 0.346586 0.508120 0.414999 0.396908 -0.737583 0.357011 -0.648110 0.451428 0.398405 0.499327 -0.722052 0.328708 -0.707891 0.313316 -0.714215 0.349442 -0.732016 0.343994 0.432271 -0.728947 0.390619 0.326529 -0.727008 0.373495 0.401591 0.397921 1.00000 -1.8821 -3.1974 4.6585 5.9555 -38.2232 -51.1543 -38.1374 -11.7889 3.7685 6.8187 4.2817 -8.6493 4.3676 -11.7889 3.7685 6.8187 -4.8235 -1.6034 39.1107 -1.2419 -14.6792 50.4405 -14.0970 -24.7197 -1.4498 -17.0134 -1096.5841 -683.4946 -358.7856 26.7589 75.6296 -175.6980 2.1527 -13.9483 61.6647 -362.1091 -288.7996 -188.1152 32.0373 10.5055 2.8181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF19 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7732305 RMSD=2.395e-09 Dipole=-1.3629777,-1.850915,0.4542403 Quadrupole=5.5015613,-5.5681078,0.0665465,-3.6289733,0.9237111,9.8349012 PG=C01 [X(H19O9)] 0 0.1320779687 -2.5325053274 -0.805051979 0 0.4984066037 -2.6037055541 0.1113976837 0 -0.0753491225 -3.4326367773 -1.0860650275 0 1.8596229553 0.2050416911 -1.1597919242 0 1.4268987196 -1.698391694 -1.6439165135 0 -1.8452646575 0.1040179825 0.7999182091 0 -1.8270750841 -0.6176955046 -0.8129996976 0 -2.6583802374 -0.9588000527 -1.1652871957 0 1.6221742591 1.0448467365 -0.624711569 0 1.4455139717 0.7673524797 0.332946398 0 -1.1838220165 -1.3635170835 -0.8439560625 0 0.7117368629 1.3925231567 -0.9970674601 0 2.1471352129 -1.0966327468 -1.9479507036 0 1.9894146761 -0.9544720116 -2.8904734122 0 1.2006036312 -2.4702627511 1.6924375055 0 2.1313742111 -2.7234110333 1.6497227288 0 -1.6844600495 0.6072144927 1.6316433547 0 -2.2486324576 0.2076541813 2.3053832005 0 1.0042423783 0.2999702056 1.7941170619 0 1.3940786304 0.8163253182 2.5115669116 0 0.0260313043 0.4406258388 1.8439729829 0 -1.6181548598 3.2033862354 0.6668206524 0 -1.7619647242 2.3528886992 1.1325967792 0 -2.500183063 3.5703005264 0.5292017175 0 -0.6319927826 1.7848653328 -1.492684394 0 -1.1345902487 0.9495380243 -1.3698397194 0 -0.9976181926 2.3919896345 -0.8088045785 0 1.2064773545 -1.4965914634 1.8105295725 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:.1321,-2.5325,-.8051;.4984,-2.6037,.1114;-.0753,-3.4326,-1.0861;1.8596,.205,-1.1598;1.4269,-1.6984,-1.6439;-1.8453,.104,.7999;-1.8271,-.6177,-.813;-2.6584,-.9588,-1.1653;1.6222,1.0448,-.6247;1.4455,.7674,.3329;-1.1838,-1.3635,-.844;.7117,1.3925,-.9971;2.1471,-1.0966,-1.948;1.9894,-.9545,-2.8905;1.2006,-2.4703,1.6924;2.1314,-2.7234,1.6497;-1.6845,.6072,1.6316;-2.2486,.2077,2.3054;1.0042,.3,1.7941;1.3941,.8163,2.5116;.026,.4406,1.844;-1.6182,3.2034,.6668;-1.762,2.3529,1.1326;-2.5002,3.5703,.5292;-.632,1.7849,-1.4927;-1.1346,.9495,-1.3698;-.9976,2.392,-.8088;1.2065,-1.4966,1.8105; 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/ CONF19 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 45 626.3942964261 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) -0.0269944924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989518 0.000000 0.965521 1.565324 0.000000 3.256442 3.370147 4.120953 0.000000 1.753853 2.182388 2.361261 2.011140 0.000000 3.665661 3.646728 4.381491 4.192477 4.464086 0.000000 2.739496 3.194779 3.326711 3.793271 3.527984 1.767118 0.000000 3.223814 3.781659 3.577456 4.665502 4.179185 2.377556 0.965156 0.000000 3.879479 3.888013 4.810644 1.023702 2.932962 3.864953 3.833643 4.757097 0.000000 3.729506 3.508579 4.686846 1.648013 3.160416 3.389292 3.733817 4.697473 1.012581 0.000000 1.760579 2.297969 2.359785 3.438413 2.750989 2.300758 0.985385 1.562489 3.704308 3.583171 0.000000 3.972244 4.152595 4.889744 1.659588 3.237843 3.380482 3.243521 4.112749 1.043276 1.642621 3.348484 0.000000 2.725510 3.038172 3.337544 1.548617 0.986555 4.993156 4.160750 4.870784 2.571474 3.028069 3.519277 3.026623 0.000000 3.207627 3.735546 3.696003 2.087241 1.556838 5.426247 4.358315 4.957649 3.043981 3.694718 3.798023 3.275032 0.966144 0.000000 2.717181 1.735101 3.205354 3.965700 3.431946 4.086664 4.344659 5.034170 4.231181 3.519993 3.652898 4.732182 4.004399 4.891106 0.000000 3.171679 2.246632 3.585689 4.067316 3.520655 4.952795 5.115502 5.829226 4.430813 3.793380 4.365578 5.095271 3.948406 4.874698 0.965527 0.000000 4.369798 4.169660 5.127921 4.529280 5.072047 0.985308 2.738069 3.350185 4.026970 3.392491 3.203594 3.642608 5.513412 6.032061 4.218786 5.064976 0.000000 4.780279 4.501504 5.429254 5.374496 5.721845 1.562009 3.253187 3.684299 4.926408 4.224984 3.677056 4.590630 6.254182 6.805035 4.409555 5.310884 0.965331 0.000000 3.941988 3.393928 4.836664 3.076730 3.999020 3.024321 3.956707 4.874154 2.605266 1.596304 3.809757 3.011635 4.154489 4.948695 2.779044 3.229878 2.711073 3.294102 0.000000 4.879270 4.273131 5.758112 3.750903 4.857255 3.732354 4.846131 5.752630 3.152855 2.179778 4.759918 3.620512 4.910580 5.715959 3.392649 3.717003 3.208644 3.698964 0.966090 0.000000 3.983477 3.534531 4.857732 3.527061 4.324719 2.169125 3.407866 4.268501 3.001193 2.098781 3.455957 3.073729 4.608788 5.311888 3.142587 3.805434 1.731651 2.332653 0.989528 1.567924 0.000000 6.174964 6.205694 7.034889 4.941814 6.216051 3.110527 4.102948 4.665028 4.102083 3.928333 4.829875 3.387646 6.285269 6.554135 6.417755 7.081807 2.770449 3.472290 4.071559 4.263179 3.423723 0.000000 5.586498 5.542558 6.421794 4.794183 5.855830 2.274870 3.551613 4.129299 4.031315 3.666236 4.248845 3.402495 6.055579 6.418456 5.687972 6.418281 1.817260 2.492851 3.507704 3.771365 2.712883 0.980293 0.000000 6.778884 6.876369 7.584856 5.760692 6.921238 3.537983 4.449032 4.838292 4.970238 4.843920 5.287809 4.169969 7.036627 7.233549 7.178951 7.894156 3.265067 3.811232 4.957426 5.165213 4.231459 0.965163 1.546332 0.000000 4.438055 4.807332 5.262843 2.968974 4.049072 3.090842 2.768121 3.426534 2.526316 2.946913 3.261545 1.484984 4.029125 4.040985 5.622235 6.151055 3.500853 4.418873 3.960460 4.590976 3.656947 2.765534 2.914033 3.281149 0.000000 3.748074 4.181660 4.517297 3.092524 3.694303 2.434710 1.801618 2.450619 2.857280 3.096710 2.372594 1.934973 3.910339 3.961942 5.150312 5.768434 3.070577 3.911361 3.873908 4.634353 3.454653 3.075980 2.936866 3.512776 0.982582 0.000000 5.052413 5.295454 5.903704 3.615212 4.827723 2.922552 3.121894 3.756728 2.951609 3.148323 3.760284 1.989038 4.832972 4.945151 5.893207 6.480916 3.100477 4.004313 3.893481 4.384951 3.448610 1.794687 2.086814 2.331604 0.984872 1.553766 0.000000 3.011431 2.148049 3.712359 3.484963 3.467349 3.591158 4.105826 4.907324 3.544307 2.714007 3.574568 4.058861 3.894994 4.796490 0.980824 1.544791 3.579877 3.884214 1.807983 2.424094 2.268784 5.601465 4.908130 6.407381 5.005912 4.645309 5.180735 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:-2.2852,.0452,1.3682;-2.4102,-.7528,.7966;-2.9619,-.0032,2.0552;-.9896,1.5497,-1.213;-2.408,1.346,.1982;1.1982,-1.0847,1.2057;.3581,.2081,2.0692;.4712,.2606,3.0263;-.0876,1.2501,-1.5931;-.0863,.2385,-1.6379;-.6119,.1512,1.9054;.6375,1.5087,-.889;-2.3386,1.9589,-.5717;-2.2704,2.846,-.1952;-2.4508,-2.0387,-.3675;-3.1676,-1.8783,-.9942;1.6489,-1.6767,.5598;1.7164,-2.5414,.9837;-.0286,-1.3541,-1.5454;.2935,-1.7876,-2.3464;.6213,-1.5644,-.8295;3.6327,.0052,-.3945;3.0698,-.7109,-.0322;4.3921,.0568,.199;1.615,1.8043,.1891;1.2086,1.3368,.9518;2.4139,1.2701,-.0265;-1.6279,-1.8591,-.8702; 0.9246553 0.5781773 0.5225969 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= 9.80D-05 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= 576 570 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.780720003414 -688.797441460853 -0.016721457439 -688.797503505211 -0.000062044358 -688.797515197262 -0.000011692051 -688.797521167976 -0.000005970714 -688.797521218413 -0.000000050437 -688.797521242875 -0.000000024462 -688.797521242959 -0.000000000083 -688.797521243023 -0.000000000064 -688.797521243 9 6.863042329104e+02 -2.866303790699e+03 8.648231874165e+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. PT2617.800S Tue Aug 1 13:08:23 2023 -19.17444 -19.14361 -19.13789 -19.13688 -19.13588 -19.13552 -19.12964 -19.12941 -19.12749 -1.07915 -1.03691 -1.03235 -1.02945 -1.02138 -1.01760 -1.01338 -1.00814 -1.00467 -0.57442 -0.56761 -0.55662 -0.55029 -0.54531 -0.54279 -0.53893 -0.53824 -0.53235 -0.52941 -0.44607 -0.44187 -0.43528 -0.41386 -0.41090 -0.40825 -0.39661 -0.39484 -0.38055 -0.34558 -0.33967 -0.33807 -0.33669 -0.33398 -0.33133 -0.32824 -0.32610 -0.00150 0.03077 0.04054 0.04820 0.06455 0.07151 0.07879 0.09541 0.10308 0.11608 0.12035 0.12852 0.13046 0.13836 0.14235 0.14993 0.15125 0.15960 0.16163 0.16934 0.17615 0.18241 0.18325 0.19269 0.20407 0.21017 0.21573 0.21791 0.22564 0.22806 0.23230 0.24012 0.24883 0.25942 0.26498 0.27128 0.27367 0.27661 0.27839 0.28435 0.28777 0.29570 0.29857 0.29995 0.31292 0.33808 0.34982 0.35601 0.38086 0.39899 0.41262 0.42868 0.44331 0.45006 0.45779 0.47958 0.49031 0.49266 0.49855 0.50658 0.51080 0.51879 0.52317 0.52863 0.53017 0.54401 0.54815 0.55923 0.56847 0.57092 0.58677 0.59262 0.59836 0.60810 0.62074 0.63045 0.64628 0.64943 0.66189 0.66825 0.69041 0.69509 0.70824 0.72027 0.72645 0.73295 0.76425 0.77425 0.78555 0.78974 0.80436 0.81365 0.82212 0.83312 0.83842 0.84457 0.86010 0.87045 0.87624 0.87659 0.88372 0.89563 0.89848 0.91741 0.92029 0.92521 0.93017 0.93162 0.93990 0.95194 0.95854 0.96608 0.97118 0.97468 0.98077 0.99044 0.99697 1.00922 1.01405 1.03085 1.03449 1.03992 1.05006 1.05601 1.06103 1.06342 1.08115 1.08325 1.08992 1.09846 1.11123 1.11501 1.12874 1.14094 1.14294 1.14689 1.15757 1.16554 1.16912 1.18246 1.19025 1.20173 1.23045 1.23680 1.24807 1.25571 1.26338 1.26856 1.28481 1.28901 1.29979 1.31424 1.31807 1.32513 1.34078 1.34615 1.35856 1.36568 1.36952 1.39596 1.41423 1.41896 1.43119 1.44448 1.46512 1.48116 1.48957 1.50976 1.52310 1.53115 1.54712 1.55268 1.56253 1.56935 1.57600 1.59305 1.59629 1.61503 1.62287 1.63091 1.65308 1.65976 1.67353 1.69353 1.70960 1.72516 1.74853 1.75595 1.77195 1.80339 1.81044 1.85077 1.87574 1.89657 1.90244 1.92119 1.99686 2.00705 2.07127 2.07698 2.10407 2.13582 2.19102 2.21982 2.24676 2.25111 2.28123 2.28927 2.31180 2.34341 2.36397 2.39021 2.69807 2.71349 2.73030 2.74362 2.75651 2.76088 2.77246 2.78368 2.79646 2.82003 2.84060 2.85991 2.87243 2.90237 2.90727 2.96101 2.97262 3.01907 3.03081 3.09481 3.10709 3.13405 3.13975 3.16615 3.17332 3.19390 3.22378 3.23378 3.24451 3.25520 3.27009 3.28100 3.28789 3.30061 3.32151 3.32438 3.33044 3.34785 3.35983 3.37340 3.38317 3.40315 3.41181 3.41994 3.42255 3.43664 3.43694 3.44988 3.46481 3.48025 3.49007 3.49718 3.50686 3.51321 3.52074 3.53469 3.54445 3.54699 3.56162 3.57345 3.59093 3.59896 3.61383 3.62948 3.77538 3.79979 3.81523 3.83074 3.85992 3.88237 3.88976 3.94105 3.95212 4.00554 4.01799 4.01881 4.02479 4.03997 4.05176 4.06029 4.08145 4.08683 4.11622 4.15969 4.16316 4.18461 4.19123 4.19683 4.21933 4.24265 4.26297 4.28307 4.32123 4.34317 4.34676 4.35945 4.37228 4.37419 4.38268 4.39486 4.42358 4.46408 4.62288 4.62949 4.63559 4.63998 4.64590 4.65178 4.66293 4.67574 4.73716 4.81774 4.83704 4.84250 4.85206 4.85677 4.86294 4.87840 4.89938 4.91112 4.92055 5.02373 5.03706 5.04784 5.09484 5.10457 5.14111 5.14738 5.15613 5.16224 5.18819 5.19392 5.21048 5.21925 5.22900 5.26561 5.27048 5.27246 5.28257 5.29441 5.29636 5.31368 5.33096 5.33165 5.34300 5.35227 5.35526 5.36794 5.37538 5.39654 5.40688 5.41386 5.42253 5.43360 5.43863 5.44770 5.45823 5.46145 5.47267 5.48343 5.51053 5.51281 5.54565 5.55531 5.56674 5.57175 5.57908 5.58147 5.58747 5.59551 5.60528 5.60975 5.63038 5.63392 5.65637 5.67479 5.69635 5.71345 5.71702 5.72731 5.73585 5.75457 5.77369 5.77923 5.79442 5.80903 5.86493 5.88023 5.90253 5.92397 5.95805 5.97173 6.73513 6.78081 6.92856 6.93480 6.95146 6.95411 6.98081 6.98663 6.99176 6.99984 7.00620 7.01811 7.02060 7.03690 7.06467 7.07116 7.10537 7.12346 7.17242 14.35282 14.37514 14.37782 14.38103 14.38311 14.38527 14.39652 14.39878 14.40383 14.41123 14.41584 14.42259 14.43136 14.43328 14.43834 14.44602 14.45153 14.45681 14.46179 14.46246 14.46625 14.48013 14.48922 14.48957 14.50154 14.50773 14.52533 14.66338 14.66719 14.67565 14.67957 14.68262 14.68460 14.68606 14.69434 14.85126 14.88781 15.03436 15.04268 15.04684 15.05061 15.05654 15.06523 15.06698 15.07157 49.99303 50.00030 50.00474 50.01968 50.03745 50.04872 50.06390 50.07442 50.09925 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 -0.767927 0.492832 0.302822 0.609512 0.500496 0.454011 -0.744677 0.306694 -0.844909 0.563000 0.451397 0.642686 -0.814102 0.299890 -0.781507 0.292939 -0.735606 0.307535 -0.790663 0.303897 0.497830 -0.769897 0.447254 0.293163 -0.852474 0.419062 0.440881 0.475859 1.00000 -1.8738 -3.0296 4.3865 5.6507 -37.9107 -50.4388 -37.8205 -11.3279 3.4511 6.4372 4.1459 -8.3821 4.2362 -11.3279 3.4511 6.4372 -5.0119 -1.0774 37.6481 -1.3595 -13.7332 48.2551 -13.8257 -23.6704 -1.7232 -16.2576 -1093.9291 -676.3668 -356.8622 29.8524 71.1626 -170.5987 0.2238 -14.3045 60.1448 -358.3527 -286.4903 -187.2753 29.5196 10.3460 2.1737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF19 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7975212 RMSD=4.331e-09 Dipole=-1.2634613,-1.7782475,0.4289369 Quadrupole=5.2287753,-5.2095326,-0.0192426,-3.4067065,0.837169,9.4868628 PG=C01 [X(H19O9)] 0 0.1320779687 -2.5325053274 -0.805051979 0 0.4984066037 -2.6037055541 0.1113976837 0 -0.0753491225 -3.4326367773 -1.0860650275 0 1.8596229553 0.2050416911 -1.1597919242 0 1.4268987196 -1.698391694 -1.6439165135 0 -1.8452646575 0.1040179825 0.7999182091 0 -1.8270750841 -0.6176955046 -0.8129996976 0 -2.6583802374 -0.9588000527 -1.1652871957 0 1.6221742591 1.0448467365 -0.624711569 0 1.4455139717 0.7673524797 0.332946398 0 -1.1838220165 -1.3635170835 -0.8439560625 0 0.7117368629 1.3925231567 -0.9970674601 0 2.1471352129 -1.0966327468 -1.9479507036 0 1.9894146761 -0.9544720116 -2.8904734122 0 1.2006036312 -2.4702627511 1.6924375055 0 2.1313742111 -2.7234110333 1.6497227288 0 -1.6844600495 0.6072144927 1.6316433547 0 -2.2486324576 0.2076541813 2.3053832005 0 1.0042423783 0.2999702056 1.7941170619 0 1.3940786304 0.8163253182 2.5115669116 0 0.0260313043 0.4406258388 1.8439729829 0 -1.6181548598 3.2033862354 0.6668206524 0 -1.7619647242 2.3528886992 1.1325967792 0 -2.500183063 3.5703005264 0.5292017175 0 -0.6319927826 1.7848653328 -1.492684394 0 -1.1345902487 0.9495380243 -1.3698397194 0 -0.9976181926 2.3919896345 -0.8088045785 0 1.2064773545 -1.4965914634 1.8105295725