Gaussian 16 GINC-CIBELES2-140 LAMSABHI Optimization basicity/ CONF124 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:1.6366,-1.2026,-1.7138;1.9164,-.7802,-2.5331;1.9183,-2.1484,-1.7878;1.3887,1.1976,.6691;2.2118,-.3277,-.3713;-1.2314,-1.3094,.4458;-.9832,-.8073,-1.2445;-1.5251,-1.2712,-1.8909;.6371,1.881,.8692;.0454,1.4942,1.6053;-.0476,-1.0073,-1.4793;.0026,1.9367,.041;2.4684,.2163,.4118;3.2567,.6984,.1388;2.3524,-3.7747,-1.9066;2.8284,-3.9996,-1.1001;-1.3297,-1.511,1.4003;-2.2533,-1.761,1.5037;-1.045,.8794,2.5067;-.7987,.7999,3.4346;-1.159,-.0471,2.1606;-3.0745,2.1775,.8258;-3.1243,3.1107,1.0551;-2.5409,1.7853,1.5343;-1.0365,1.9183,-1.0027;-1.0714,.9606,-1.2205;-1.8378,2.0681,-.4507;3.0207,-3.8318,-2.5979; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228893/Gau-15920.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228893/" 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/ CONF124 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 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 20 21 23 24 27 26 27 0.9633 0.9897 1.7026 1.7116 1.6874 1.0353 1.4816 0.9874 1.7807 0.9805 0.9626 0.9852 1.7702 1.0206 1.0448 1.5426 1.4729 0.9634 0.9631 0.9632 0.9624 1.6583 0.9633 0.9956 0.9622 0.9698 1.7807 0.9828 0.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 105.8312 110.3145 110.6307 116.9904 113.5404 99.5436 115.0272 107.5358 105.1737 106.0597 117.5462 104.6758 108.0651 108.8283 103.8739 108.2553 108.3002 105.2849 107.052 106.6265 104.1379 104.7242 104.742 106.1919 114.5224 104.3987 106.7014 104.2824 105.4491 96.7082 101.201 100.0787 104.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 1 7 9 1 9 17 7 22 1 9 1 7 9 1 9 17 7 22 3 4 5 6 10 11 12 21 26 27 3 4 5 6 10 11 12 21 26 27 15 13 13 17 19 7 25 19 25 25 15 13 13 17 19 7 25 19 25 25 18 6 6 4 7 4 1 4 4 6 18 6 6 4 7 4 1 4 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0971 176.2003 175.1817 171.4501 172.0435 181.4722 175.2994 168.8735 171.5903 179.1122 181.1463 183.2861 178.2596 186.5812 180.5728 171.8054 174.7074 186.7653 189.1874 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 22 22 22 22 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 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 19 19 19 19 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 20 21 26 27 26 27 10 20 10 20 12 26 12 26 -167.236 67.7733 -57.9221 71.9002 -53.0905 -178.786 -52.2923 -177.283 57.0215 88.5488 -26.5007 -149.1744 95.776 -27.0032 -142.0527 129.8706 18.5838 5.7995 -105.4874 -108.8329 139.8802 -32.141 -143.2241 -150.8582 98.0587 98.7798 -12.3033 53.4761 -47.6671 -177.3847 81.472 -57.9856 -159.1289 97.3713 -148.711 -14.8854 99.0323 74.5479 -42.7524 -172.2364 70.4633 38.5832 144.3666 -74.6406 31.1428 -37.4371 -159.2103 -147.1739 91.053 80.4349 -177.4391 -25.2216 76.9044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 600.8622178277 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= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 31 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00125 0.00194 0.00273 0.00293 0.00428 0.00488 0.00550 0.00689 0.00780 0.00981 0.01349 0.01512 0.01567 0.01609 0.01676 0.01987 0.02146 0.02222 0.02706 0.03127 0.03261 0.03523 0.03555 0.03881 0.03980 0.04194 0.04306 0.04523 0.04732 0.05051 0.05336 0.05504 0.06045 0.06219 0.06296 0.06668 0.06962 0.07208 0.07418 0.07810 0.07826 0.08256 0.08403 0.08490 0.08900 0.08944 0.09628 0.10328 0.10567 0.10883 0.11519 0.11896 0.12189 0.13819 0.15907 0.15973 0.17533 0.35056 0.39807 0.42189 0.45549 0.46685 0.47851 0.49381 0.49598 0.49976 0.50598 0.52492 0.54749 0.54768 0.54791 0.54835 0.54926 0.54962 0.54998 0.56908 0.77976 -4.54614577e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1.82511 1.86454 3.28513 3.30236 3.30140 1.94113 2.88464 1.86614 3.37859 1.85869 1.82440 1.86314 3.36528 1.91632 1.95489 2.99821 2.87562 1.82523 1.82596 1.82601 1.82400 3.22417 1.82439 1.87606 1.82416 1.84790 3.42957 1.85969 1.85906 1.85112 1.95579 1.98363 1.95226 1.96810 1.75600 2.00342 1.87308 1.79613 1.85208 2.05050 1.87990 1.89741 1.89314 1.81604 1.90735 1.94753 1.84868 1.93527 1.93732 1.82755 1.83876 1.85731 1.93679 2.05215 1.84294 1.87076 1.83453 1.94144 1.68094 1.76865 1.72544 1.82922 3.07246 3.12293 3.05105 3.02386 2.98658 3.00137 3.17707 3.02722 2.95996 2.99772 3.15321 3.15244 3.15095 3.14027 3.29011 3.17306 2.98057 3.02486 3.20833 3.34425 -3.09061 1.02245 -1.21016 1.04502 -1.12509 2.92548 -1.01613 3.09693 0.86433 1.73971 -0.36664 -2.44519 1.73165 -0.36652 -2.47287 2.08411 0.04876 -0.07376 -2.10911 -2.01007 2.23777 -0.43739 -2.49707 -2.50213 1.72137 1.81859 -0.24110 0.98839 -0.76315 -3.07067 1.46097 -0.95795 -2.70949 1.65570 -2.58522 -0.30280 1.73947 1.36174 -0.75399 -2.95010 1.21736 0.71331 2.56675 -1.27263 0.58082 -0.68365 -2.88927 -2.65458 1.42298 1.41554 -3.09216 -0.45124 1.32425 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00042 -0.00024 -0.00030 -0.00003 0.00008 0.00003 -0.00018 0.00002 0.00000 0.00003 -0.00037 0.00004 -0.00003 -0.00021 0.00016 -0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00000 0.00002 -0.00000 0.00002 0.00025 0.00004 -0.00001 0.00004 0.00011 -0.00015 0.00026 -0.00014 -0.00012 -0.00018 0.00011 0.00027 -0.00002 -0.00005 -0.00013 -0.00010 -0.00001 -0.00002 0.00008 0.00022 0.00002 -0.00008 -0.00010 0.00001 -0.00002 -0.00031 0.00018 0.00009 0.00037 0.00003 0.00000 -0.00020 -0.00007 -0.00011 -0.00017 -0.00002 -0.00005 -0.00012 -0.00002 0.00000 0.00001 0.00022 -0.00011 0.00010 0.00018 -0.00007 0.00008 0.00002 0.00000 -0.00006 -0.00012 -0.00005 -0.00010 0.00014 0.00009 -0.00021 -0.00024 -0.00007 0.00012 0.00001 0.00017 0.00037 -0.00022 -0.00005 0.00014 -0.00034 -0.00067 -0.00002 -0.00035 -0.00014 -0.00047 -0.00048 -0.00039 -0.00081 -0.00072 -0.00071 -0.00062 -0.00037 -0.00036 -0.00034 -0.00033 -0.00034 -0.00034 0.00023 0.00042 0.00017 0.00036 0.00002 0.00021 -0.00010 0.00011 0.00001 0.00022 0.00014 -0.00023 0.00010 -0.00028 -0.00003 -0.00011 0.00014 0.00006 0.00045 0.00010 0.00056 0.00020 0.00002 -0.00011 0.00005 -0.00007 -0.00001 0.00000 0.00003 0.00003 -0.00013 0.00001 -0.00008 -0.00001 -0.00012 0.00000 -0.00000 -0.00000 0.00013 -0.00000 0.00002 0.00004 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-0.00042 -0.00001 0.00003 -0.00039 -0.00022 -0.00044 -0.00001 -0.00000 0.00002 -0.00030 0.00002 0.00000 0.00003 -0.00025 0.00004 -0.00000 -0.00017 0.00008 -0.00001 -0.00000 -0.00000 -0.00000 -0.00010 -0.00001 0.00001 -0.00000 0.00003 0.00014 0.00002 -0.00001 0.00007 0.00012 -0.00027 0.00042 -0.00008 -0.00026 -0.00017 0.00031 0.00015 -0.00003 -0.00003 -0.00019 -0.00009 -0.00008 -0.00002 0.00013 0.00020 0.00004 -0.00010 -0.00006 0.00002 0.00002 -0.00020 0.00019 0.00006 0.00023 0.00003 -0.00000 -0.00023 -0.00003 -0.00013 -0.00027 -0.00002 -0.00001 -0.00010 -0.00004 0.00006 0.00008 0.00029 -0.00001 0.00001 0.00005 0.00017 0.00022 0.00008 -0.00000 0.00013 -0.00012 0.00023 -0.00006 -0.00022 -0.00004 -0.00012 0.00005 0.00020 0.00032 0.00031 0.00046 0.00058 -0.00001 0.00014 0.00026 -0.00062 -0.00097 -0.00012 -0.00048 -0.00020 -0.00055 -0.00055 -0.00045 -0.00097 -0.00088 -0.00080 -0.00071 -0.00017 -0.00032 -0.00021 -0.00037 -0.00017 -0.00033 0.00017 0.00049 0.00007 0.00038 -0.00017 0.00015 0.00005 0.00033 0.00019 0.00047 0.00038 0.00013 0.00027 0.00002 0.00001 -0.00009 0.00017 0.00006 0.00026 -0.00004 0.00031 0.00001 -0.00034 -0.00052 -0.00031 -0.00049 1.82510 1.86457 3.28473 3.30215 3.30096 1.94112 2.88464 1.86615 3.37829 1.85871 1.82440 1.86317 3.36503 1.91636 1.95489 2.99804 2.87570 1.82522 1.82596 1.82601 1.82399 3.22406 1.82438 1.87607 1.82416 1.84793 3.42971 1.85971 1.85905 1.85119 1.95591 1.98337 1.95268 1.96802 1.75574 2.00326 1.87338 1.79627 1.85205 2.05047 1.87970 1.89732 1.89306 1.81602 1.90749 1.94773 1.84871 1.93517 1.93725 1.82757 1.83878 1.85711 1.93698 2.05221 1.84317 1.87079 1.83453 1.94120 1.68091 1.76852 1.72517 1.82920 3.07245 3.12282 3.05101 3.02392 2.98666 3.00166 3.17705 3.02723 2.96001 2.99789 3.15343 3.15252 3.15095 3.14040 3.28999 3.17329 2.98051 3.02464 3.20829 3.34413 -3.09056 1.02266 -1.20983 1.04533 -1.12463 2.92607 -1.01614 3.09708 0.86459 1.73909 -0.36761 -2.44531 1.73117 -0.36671 -2.47342 2.08356 0.04831 -0.07474 -2.10999 -2.01088 2.23706 -0.43755 -2.49740 -2.50234 1.72100 1.81842 -0.24143 0.98856 -0.76266 -3.07061 1.46135 -0.95812 -2.70935 1.65575 -2.58489 -0.30261 1.73994 1.36212 -0.75386 -2.94982 1.21739 0.71332 2.56666 -1.27246 0.58088 -0.68339 -2.88931 -2.65427 1.42299 1.41520 -3.09268 -0.45155 1.32376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001422 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.267708e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 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 20 21 23 24 27 26 27 0.9658 0.9867 1.7384 1.7475 1.747 1.0272 1.5265 0.9875 1.7879 0.9836 0.9654 0.9859 1.7808 1.0141 1.0345 1.5866 1.5217 0.9659 0.9663 0.9663 0.9652 1.7062 0.9654 0.9928 0.9653 0.9779 1.8149 0.9841 0.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 106.0616 112.0587 113.6539 111.8563 112.7636 100.6114 114.7878 107.3194 102.9104 106.1163 117.485 107.7102 108.7137 108.469 104.0516 109.2832 111.5854 105.9213 110.8826 111.0001 104.7109 105.3529 106.4161 110.9697 117.5795 105.5929 107.1867 105.111 111.2362 96.3107 101.3363 98.8606 104.8064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 1 7 9 1 9 17 7 22 1 9 1 7 9 1 9 17 7 3 4 5 6 10 11 12 21 26 27 3 4 5 6 10 11 12 21 26 15 13 13 17 19 7 25 19 25 25 15 13 13 17 19 7 25 19 25 18 6 6 4 7 4 1 4 4 6 18 6 6 4 7 4 1 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9305 174.8123 173.2543 171.1185 171.9658 182.0325 173.4471 169.5934 171.7566 180.6655 180.6214 180.5364 179.9242 188.5093 181.8032 170.7742 173.3119 183.8236 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 6 6 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 22 22 22 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 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 19 19 19 19 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 20 21 26 27 26 27 10 20 10 20 12 26 12 -177.0792 58.5822 -69.3368 59.8755 -64.4631 167.6179 -58.2202 177.4412 49.5222 99.6781 -21.0069 -140.0988 99.2161 -20.9998 -141.6849 119.4105 2.7939 -4.2264 -120.843 -115.1688 128.2146 -25.0605 -143.0718 -143.3617 98.627 104.1973 -13.814 56.6306 -43.7253 -175.9367 83.7074 -54.8867 -155.2426 94.8648 -148.1219 -17.3491 99.6642 78.0219 -43.2004 -169.028 69.7497 40.8694 147.064 -72.9161 33.2786 -39.17 -165.543 -152.0962 81.5308 81.1046 -177.1677 -25.8539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0248930214 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:1.6366,-1.2026,-1.7138;1.9164,-.7802,-2.5331;1.9183,-2.1485,-1.7878;1.3887,1.1976,.6691;2.2118,-.3277,-.3713;-1.2314,-1.3094,.4458;-.9832,-.8073,-1.2445;-1.5251,-1.2712,-1.8909;.6371,1.881,.8692;.0454,1.4942,1.6053;-.0476,-1.0073,-1.4793;.0026,1.9367,.041;2.4684,.2163,.4118;3.2567,.6984,.1388;2.3524,-3.7747,-1.9066;2.8284,-3.9996,-1.1001;-1.3297,-1.511,1.4003;-2.2533,-1.761,1.5037;-1.045,.8794,2.5067;-.7987,.7999,3.4346;-1.159,-.0471,2.1606;-3.0744,2.1775,.8258;-3.1243,3.1107,1.0551;-2.5409,1.7853,1.5343;-1.0365,1.9183,-1.0027;-1.0714,.9606,-1.2205;-1.8378,2.0681,-.4508;3.0207,-3.8318,-2.5979; 0.000000 0.963326 0.000000 0.989682 1.558090 0.000000 3.391262 3.800563 4.184827 0.000000 1.702597 2.228378 2.325463 2.021511 0.000000 3.591748 4.366086 3.951419 3.633165 3.672522 0.000000 2.690708 3.173185 3.242363 3.647933 3.346811 1.780690 0.000000 3.167316 3.535121 3.554835 4.597693 4.142954 2.355399 0.962646 0.000000 4.144862 4.504978 4.993785 1.035349 2.982801 3.721484 3.784246 4.714921 0.000000 4.562955 5.079327 5.318741 1.663969 3.452429 3.291570 3.804727 4.726229 1.020554 0.000000 1.711590 2.240410 2.293929 3.397080 2.606663 2.280036 0.985174 1.556268 3.785114 3.972473 0.000000 3.950255 4.203615 4.868560 1.691709 3.190336 3.496236 3.186511 4.044398 1.044838 1.626220 3.313789 0.000000 2.687625 3.157553 3.276054 1.481592 0.987367 4.002208 3.962949 4.843867 2.516819 2.988043 3.376936 3.029464 0.000000 3.109787 3.334957 3.688822 2.004935 1.550701 4.926280 4.707172 5.555559 2.965500 3.618816 4.055360 3.483101 0.963447 0.000000 2.676820 3.090278 1.687398 5.682154 3.776090 4.945244 4.513391 4.615441 6.529535 6.739154 3.687959 6.475727 4.616941 5.000987 0.000000 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4.028057 3.728127 4.665807 3.529091 3.111337 3.743749 3.229306 0.982779 0.000000 4.935968 5.151974 5.803013 3.524440 4.705902 3.546625 3.102885 3.650081 2.811139 2.846576 3.704161 1.909474 4.766187 5.308213 7.335898 7.681905 4.061333 4.319127 3.284513 4.217098 3.428400 1.780718 2.238250 2.124811 0.984481 1.551252 0.000000 3.100017 3.245914 2.169154 6.215430 4.229750 5.805795 5.197215 5.264990 7.094989 7.408413 4.317799 7.024841 5.074436 5.297899 0.963221 1.519384 6.348030 6.994719 8.048706 8.510669 7.378094 9.218700 9.965140 8.919561 7.215870 6.450534 7.938746 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.87489 3.88790 3.90923 3.91585 3.92577 3.94039 3.94551 3.95060 3.96302 4.95922 4.97538 4.98023 5.00297 5.00960 5.02400 5.05047 5.05830 5.17077 5.35265 5.38207 5.38739 5.40083 5.42598 5.45876 5.47476 5.48743 5.59077 5.65256 5.65476 5.67233 5.67488 5.67781 5.69456 5.70306 5.74799 5.80793 49.85848 49.86308 49.87441 49.89229 49.89784 49.92210 49.93393 49.94848 49.97754 1-A. 6.2433 1.7584 0.4823 6.5041 1.3912 -46.5444 -52.7005 6.4951 -14.8324 0.7946 34.0091 -13.9265 -20.0826 6.4951 -14.8324 0.7946 174.7566 -0.3287 25.3005 14.8713 54.8073 9.2659 6.7259 -5.6981 -1.3937 2.1321 -634.5747 -456.8613 -500.6598 20.0770 24.7084 89.7157 -7.9272 -111.3398 25.6096 -550.9390 -315.1451 -175.8902 -23.3798 -51.8137 -6.9701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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8.689360 4.120787 4.210821 2.817946 3.547482 3.149650 0.000000 7.158139 7.627639 7.898534 4.937710 6.602747 4.912321 5.170890 5.686043 3.974012 3.599284 5.876677 3.555176 6.400058 6.993258 9.253904 9.483338 4.997865 5.112372 3.306892 3.900129 3.843998 0.965304 0.000000 6.132467 6.742243 6.768203 3.997603 5.545180 3.584797 4.212104 4.839261 3.161979 2.511098 4.881107 2.913013 5.351394 6.072428 7.991492 8.156049 3.536672 3.725620 1.864422 2.569864 2.305497 0.977867 1.542785 0.000000 4.284714 4.546867 5.163681 3.066965 4.061092 3.536518 2.753119 3.358584 2.547845 2.877060 3.172694 1.521713 4.198371 4.709709 6.752885 7.138083 4.182806 4.679563 3.660118 4.595755 3.734934 2.779055 3.270805 2.967641 0.000000 3.614364 3.944284 4.429484 3.160144 3.701756 2.791160 1.780829 2.385445 2.889737 3.101246 2.282901 1.967944 4.032795 4.651579 5.956605 6.404540 3.574375 4.059364 3.716178 4.671321 3.526331 3.156742 3.849011 3.256162 0.984105 0.000000 5.043152 5.404053 5.857173 3.538192 4.763208 3.548042 3.150303 3.701944 2.820499 2.850999 3.766213 1.935093 4.811885 5.397581 7.349801 7.703525 4.049457 4.404966 3.260194 4.185895 3.417700 1.814852 2.344058 2.154079 0.983770 1.559194 0.000000 3.226653 3.407785 2.279417 6.315009 4.335988 5.600617 5.208804 5.304605 7.172491 7.358265 4.371788 7.149220 5.142004 5.455411 0.966284 1.530214 6.029431 6.599641 7.881170 8.346532 7.174953 9.241490 10.057623 8.845749 7.404653 6.613431 8.063833 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:2.5613,.4371,-.8578;2.9198,.8786,-1.6384;3.3258,-.0081,-.4208;-.2445,1.9504,.5487;1.7623,1.5499,.2124;-.0344,-1.7883,.3021;.4372,-1.2088,-1.3221;.663,-1.9058,-1.9508;-1.2468,1.8172,.3675;-1.6019,1.1128,1.0049;1.2514,-.6634,-1.2142;-1.3567,1.3882,-.5674;1.2458,2.1189,.8326;1.5388,3.0244,.6678;4.5987,-.8627,.4167;4.7092,-.5225,1.3143;-.3078,-1.9957,1.2239;-.6594,-2.894,1.1902;-2.2166,-.1644,1.7175;-2.4318,-.0925,2.6559;-1.5305,-.8763,1.6276;-3.7704,-.6741,-.5774;-4.5696,-.1334,-.6058;-3.3844,-.5121,.3063;-1.6124,.5609,-1.8187;-.8965,-.1113,-1.7558;-2.4254,.0906,-1.5259;5.4535,-.7144,-.0088; 1.0295376 0.4241126 0.4031139 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= 319 319 319 319 319 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= 1.99D-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= 320 319 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 2.45631657e+00 6.91813008e-01 1.89763833e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.000582569 0.000036073 0.000880919 0.000781063 0.001434957 -0.002263777 -0.000264524 0.000035345 0.000058018 -0.001865406 0.002011806 0.000248381 -0.000554261 -0.001234723 -0.001277161 0.000573831 0.000657818 -0.003283200 -0.000956232 0.001451693 0.001862358 -0.001758858 -0.001233489 -0.001794670 -0.000469550 0.000696896 0.000402265 0.001054133 0.000836693 -0.001186801 0.001897201 -0.000565198 -0.000321610 0.002038970 -0.000342727 0.001941696 0.000887956 -0.001430620 0.001420451 0.002798717 0.001176111 -0.000132824 -0.002072080 -0.000309354 -0.000190366 0.001151940 -0.001334428 0.003443710 0.001560955 -0.000805010 0.001557540 -0.003065920 -0.001596645 0.000695676 -0.002539890 0.001008584 -0.000547147 0.000109241 0.000028294 0.002276670 0.000280671 0.000097522 0.000464963 -0.001216428 -0.001335541 -0.002152969 -0.001120872 0.003628214 0.000570366 0.003067394 -0.002234804 0.003322475 -0.000689437 0.001446447 -0.002329924 -0.000193244 -0.001809347 -0.000370861 -0.000727184 0.000317598 -0.000118675 0.001874384 -0.000632168 -0.003175502 0.003628214 0.001546584 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.766532731595 -688.766533160022 -0.000000428427 -688.766533159996 0.000000000026 -688.766533165487 -0.000000005491 -688.766533165599 -0.000000000113 -688.766533166 5 6.863502340089e+02 -2.808588315971e+03 8.366135109010e+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) PT14842.100S Tue Aug 1 12:25:44 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 -0.811805 0.324698 0.498065 0.529254 0.482338 0.401822 -0.745125 0.345444 -0.663463 0.475314 0.441471 0.440965 -0.775365 0.337633 -0.640815 0.326746 -0.714840 0.317558 -0.775885 0.358494 0.453643 -0.672547 0.315492 0.365634 -0.698626 0.367294 0.390407 0.326200 1.00000 -19.17509 -19.14240 -19.14024 -19.13804 -19.13792 -19.13453 -19.12864 -19.12852 -19.12664 -1.08035 -1.03706 -1.03207 -1.02770 -1.02541 -1.01947 -1.01501 -1.00767 -1.00545 -0.57963 -0.56548 -0.55150 -0.54921 -0.54607 -0.54305 -0.54245 -0.53615 -0.53478 -0.53133 -0.44675 -0.43915 -0.43007 -0.42151 -0.40865 -0.40185 -0.40009 -0.39295 -0.38043 -0.34307 -0.33982 -0.33937 -0.33464 -0.33349 -0.33226 -0.32749 -0.32463 -0.00022 0.02357 0.04639 0.04933 0.05340 0.07643 0.08203 0.09387 0.10087 0.10564 0.11729 0.12315 0.12924 0.13245 0.13714 0.14472 0.14820 0.15846 0.16175 0.16868 0.17247 0.17684 0.18851 0.19309 0.19568 0.20400 0.20912 0.21459 0.21669 0.23124 0.23320 0.24507 0.24723 0.25252 0.25543 0.26333 0.26946 0.27491 0.28014 0.28361 0.28529 0.29033 0.29876 0.30762 0.31055 0.31997 0.32232 0.35581 0.36731 0.37826 0.39924 0.44683 0.45550 0.46107 0.46662 0.49238 0.49833 0.50592 0.51005 0.51649 0.52654 0.54637 0.55333 0.56458 0.57683 0.59310 0.59359 0.60695 0.61928 0.62875 0.64041 0.65391 0.67315 0.67435 0.90265 0.92680 0.93496 0.94794 0.95312 0.96298 0.97940 0.98080 0.99026 1.00551 1.01646 1.02461 1.03016 1.03956 1.04157 1.05247 1.06141 1.06797 1.07649 1.08342 1.09275 1.10230 1.11130 1.11764 1.12157 1.13654 1.15071 1.19153 1.21721 1.22850 1.23983 1.25932 1.27157 1.27750 1.28774 1.30043 1.30290 1.31780 1.32902 1.33555 1.34568 1.35018 1.35848 1.38287 1.40514 1.41413 1.42419 1.45439 1.46620 1.46853 1.49773 1.51360 1.53469 1.55518 1.56396 1.58515 1.59069 1.59651 1.61799 1.62835 1.64201 1.65118 1.67007 1.68170 1.69460 1.70529 1.74083 1.76347 1.77852 1.78963 1.83590 1.86869 1.88739 1.96792 2.01821 2.01938 2.02686 2.03008 2.03816 2.04844 2.08432 2.18375 2.21772 2.24208 2.25874 2.26811 2.27658 2.31901 2.34194 2.36009 2.37897 2.40543 2.45936 2.54436 2.55317 2.56584 2.57076 2.58570 2.60748 2.61737 2.62238 2.68831 2.71182 2.71713 2.73497 2.73540 2.75684 2.78218 2.80195 2.85615 2.88200 2.91146 3.07676 3.08571 3.08677 3.09783 3.10130 3.10896 3.11187 3.11552 3.12524 3.14013 3.14978 3.15174 3.16226 3.17096 3.18923 3.20457 3.26856 3.28350 3.29086 3.29813 3.30328 3.30747 3.31876 3.32722 3.33343 3.35671 3.50549 3.66504 3.66979 3.67631 3.70274 3.70663 3.71123 3.73748 3.74499 3.85933 3.86975 3.88183 3.90423 3.90622 3.91487 3.91920 3.93452 3.93585 3.94817 4.95764 4.96812 4.97906 5.00095 5.01376 5.02155 5.04673 5.05546 5.14750 5.35520 5.36971 5.37648 5.40523 5.42176 5.45216 5.46378 5.48023 5.58938 5.64559 5.64895 5.65676 5.66437 5.66734 5.67953 5.69444 5.70513 5.75582 49.85130 49.85501 49.86923 49.88900 49.89361 49.91611 49.92697 49.93645 49.96729 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 -0.780763 0.330124 0.467058 0.528327 0.466002 0.401130 -0.740267 0.345765 -0.626723 0.465238 0.432618 0.444059 -0.771653 0.339464 -0.647677 0.327415 -0.723375 0.321716 -0.756775 0.360481 0.440044 -0.703312 0.318982 0.382532 -0.715793 0.379047 0.388157 0.328179 1.00000 2.58850528e+00 5.86775179e-01 4.09924471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5793 1.4914 1.0419 6.8262 1.7864 -44.9647 -49.5362 6.1779 -16.1784 2.4966 32.6912 -14.0599 -18.6314 6.1779 -16.1784 2.4966 186.6775 1.6013 25.1766 18.4545 39.1401 22.7746 12.1043 -13.7487 -2.3495 4.3785 -512.6195 -451.3551 -458.8965 -83.0494 4.3422 108.3433 9.0886 -120.8761 25.8778 -527.8862 -322.5003 -181.6255 -27.0472 -40.3909 8.1349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7665332 9.323E-9 7.901E-6 3.5609837,-5.3954285,1.8344448,-9.9046976,-15.3780143,16.0623373 C01 [X(H19O9)] 2.151849 -1.448391 -0.6959972 0.000024330 -0.000005255 -0.000003627 -0.000009637 0.000003108 0.000003452 -0.000010577 -0.000011644 -0.000000311 0.000006383 -0.000007224 -0.000002259 -0.000005253 0.000003171 0.000010181 -0.000007025 0.000005196 -0.000009004 0.000006696 -0.000002826 0.000016402 0.000000233 0.000001981 -0.000000496 0.000012319 0.000004604 0.000014872 -0.000006709 -0.000008567 0.000010169 -0.000001414 0.000011355 -0.000014732 -0.000003192 -0.000004138 -0.000004444 0.000000394 -0.000001776 -0.000012924 -0.000004494 -0.000007303 0.000009492 0.000000798 0.000006519 -0.000005989 -0.000007824 -0.000000703 -0.000008341 -0.000015517 -0.000002968 -0.000007942 0.000003555 -0.000001373 -0.000000961 -0.000004068 -0.000013038 -0.000001487 0.000000901 0.000002251 -0.000003374 0.000004465 0.000007095 0.000000161 -0.000008419 0.000011591 -0.000005482 0.000006789 -0.000000969 0.000001299 0.000010045 -0.000006166 0.000013204 -0.000003663 0.000004135 -0.000012496 0.000008464 0.000009459 0.000005554 0.000011847 0.000003497 0.000011869 -0.000009428 -0.000000013 -0.000002787 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6558,-1.1721,-1.836;1.9888,-.8659,-2.6893;1.924,-2.1188,-1.7621;1.4077,1.2782,.6289;2.2691,-.2209,-.5164;-1.2731,-1.3232,.2699;-.9996,-.7344,-1.396;-1.543,-1.1609,-2.0704;.6373,1.9099,.8792;.0743,1.4677,1.5974;-.0636,-.9383,-1.6294;-.0019,1.9841,.0692;2.5355,.3143,.2696;3.337,.7863,.0093;2.3174,-3.8065,-1.5405;2.8816,-3.9298,-.7658;-1.3428,-1.5711,1.2191;-2.2298,-1.9372,1.3232;-1.05,.7854,2.4849;-.8738,.6833,3.4286;-1.1706,-.1255,2.1088;-3.0184,2.1893,1.0375;-3.1262,3.0959,1.3508;-2.4175,1.7663,1.6827;-1.1108,1.9838,-.9729;-1.1419,1.0322,-1.2219;-1.8811,2.1124,-.3746;2.8409,-4.1401,-2.281; Gaussian 16 GINC-CIBELES2-140 LAMSABHI Optimization basicity/ CONF124 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6558,-1.1721,-1.836;1.9888,-.8659,-2.6893;1.924,-2.1188,-1.7621;1.4077,1.2782,.6289;2.2691,-.2209,-.5164;-1.2731,-1.3232,.2699;-.9996,-.7344,-1.396;-1.543,-1.1609,-2.0704;.6373,1.9099,.8792;.0743,1.4677,1.5974;-.0636,-.9383,-1.6294;-.0019,1.9841,.0692;2.5355,.3143,.2696;3.337,.7863,.0093;2.3174,-3.8065,-1.5405;2.8816,-3.9298,-.7658;-1.3428,-1.5711,1.2191;-2.2298,-1.9372,1.3232;-1.05,.7854,2.4849;-.8738,.6833,3.4286;-1.1706,-.1255,2.1088;-3.0184,2.1893,1.0375;-3.1261,3.0959,1.3508;-2.4175,1.7663,1.6826;-1.1108,1.9838,-.9729;-1.1419,1.0322,-1.2219;-1.8811,2.1124,-.3746;2.8409,-4.1401,-2.281; Optimization basicity/ CONF124 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/CONF124/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 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 20 21 23 24 27 26 27 0.9658 0.9867 1.7384 1.7475 1.747 1.0272 1.5265 0.9875 1.7879 0.9836 0.9654 0.9859 1.7808 1.0141 1.0345 1.5866 1.5217 0.9659 0.9663 0.9663 0.9652 1.7062 0.9654 0.9928 0.9653 0.9779 1.8149 0.9841 0.9838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 106.0616 112.0587 113.6539 111.8563 112.7636 100.6114 114.7878 107.3194 102.9104 106.1163 117.485 107.7102 108.7137 108.469 104.0516 109.2832 111.5854 105.9213 110.8826 111.0001 104.7109 105.3529 106.4161 110.9697 117.5795 105.5929 107.1867 105.111 111.2362 96.3107 101.3363 98.8606 104.8064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 1 7 9 1 9 17 7 22 1 9 1 7 9 1 9 17 7 22 3 4 5 6 10 11 12 21 26 27 3 4 5 6 10 11 12 21 26 27 15 13 13 17 19 7 25 19 25 25 15 13 13 17 19 7 25 19 25 25 18 6 6 4 7 4 1 4 4 6 18 6 6 4 7 4 1 4 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9305 174.8123 173.2543 171.1185 171.9658 182.0325 173.4471 169.5934 171.7566 180.6655 180.6214 180.5364 179.9242 188.5093 181.8032 170.7742 173.3119 183.8236 191.6115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 22 22 22 22 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 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 19 19 19 19 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 20 21 26 27 26 27 10 20 10 20 12 26 12 26 -177.0792 58.5822 -69.3368 59.8755 -64.4631 167.6179 -58.2202 177.4412 49.5222 99.6781 -21.0069 -140.0988 99.2161 -20.9998 -141.6849 119.4105 2.7939 -4.2264 -120.843 -115.1688 128.2146 -25.0605 -143.0718 -143.3617 98.627 104.1973 -13.814 56.6306 -43.7253 -175.9367 83.7074 -54.8867 -155.2426 94.8648 -148.1219 -17.3491 99.6642 78.0219 -43.2004 -169.028 69.7497 40.8694 147.064 -72.9161 33.2786 -39.17 -165.543 -152.0962 81.5308 81.1046 -177.1677 -25.8539 75.8739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00065 0.00094 0.00136 0.00206 0.00230 0.00256 0.00295 0.00308 0.00379 0.00395 0.00481 0.00517 0.00555 0.00623 0.00712 0.00734 0.00845 0.00861 0.00922 0.00977 0.01122 0.01187 0.01239 0.01324 0.01360 0.01456 0.01476 0.01531 0.01586 0.01713 0.01779 0.01815 0.01869 0.01909 0.01964 0.02007 0.02082 0.02152 0.02194 0.02386 0.02601 0.02747 0.03072 0.03329 0.03355 0.04167 0.04314 0.04661 0.05383 0.05632 0.06428 0.06582 0.06751 0.07049 0.07831 0.08535 0.10420 0.28292 0.34029 0.36417 0.37165 0.41784 0.43437 0.44305 0.45008 0.45401 0.45469 0.46221 0.50618 0.52240 0.52435 0.52506 0.52512 0.52639 0.52654 0.52661 0.52788 Angle between quadratic step and forces= 61.66 degrees. 1 2 0.00103849 0.00000058 0.00000032 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1.82511 1.86454 3.28513 3.30236 3.30140 1.94113 2.88464 1.86614 3.37859 1.85869 1.82440 1.86314 3.36528 1.91632 1.95489 2.99821 2.87562 1.82523 1.82596 1.82601 1.82400 3.22417 1.82439 1.87606 1.82416 1.84790 3.42957 1.85969 1.85906 1.85112 1.95579 1.98363 1.95226 1.96810 1.75600 2.00342 1.87308 1.79613 1.85208 2.05050 1.87990 1.89741 1.89314 1.81604 1.90735 1.94753 1.84868 1.93527 1.93732 1.82755 1.83876 1.85731 1.93679 2.05215 1.84294 1.87076 1.83453 1.94144 1.68094 1.76865 1.72544 1.82922 3.07246 3.12293 3.05105 3.02386 2.98658 3.00137 3.17707 3.02722 2.95996 2.99772 3.15321 3.15244 3.15095 3.14027 3.29011 3.17306 2.98057 3.02486 3.20833 3.34425 -3.09061 1.02245 -1.21016 1.04502 -1.12509 2.92548 -1.01613 3.09693 0.86433 1.73971 -0.36664 -2.44519 1.73165 -0.36652 -2.47287 2.08411 0.04876 -0.07376 -2.10911 -2.01007 2.23777 -0.43739 -2.49707 -2.50213 1.72137 1.81859 -0.24110 0.98839 -0.76315 -3.07067 1.46097 -0.95795 -2.70949 1.65570 -2.58522 -0.30280 1.73947 1.36174 -0.75399 -2.95010 1.21736 0.71331 2.56675 -1.27263 0.58082 -0.68365 -2.88927 -2.65458 1.42298 1.41554 -3.09216 -0.45124 1.32425 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00011 -0.00002 -0.00073 0.00008 -0.00036 -0.00003 -0.00060 0.00003 0.00001 0.00001 0.00042 0.00009 -0.00007 -0.00034 0.00042 -0.00002 -0.00001 -0.00001 -0.00002 0.00006 -0.00001 -0.00002 -0.00001 0.00004 -0.00006 -0.00003 0.00001 0.00012 0.00085 -0.00047 0.00109 -0.00043 -0.00114 -0.00096 0.00127 0.00055 -0.00007 -0.00036 -0.00022 0.00002 -0.00017 -0.00003 0.00041 0.00008 0.00008 -0.00027 0.00025 0.00003 0.00014 -0.00027 0.00059 -0.00039 0.00017 0.00008 -0.00002 -0.00040 -0.00004 -0.00050 -0.00039 -0.00003 0.00008 -0.00001 0.00004 -0.00029 0.00032 0.00034 -0.00010 -0.00012 -0.00008 0.00020 0.00030 -0.00001 -0.00019 0.00014 -0.00005 0.00032 -0.00019 -0.00024 -0.00001 -0.00039 -0.00011 0.00045 0.00096 0.00055 0.00111 0.00162 0.00010 0.00065 0.00116 -0.00157 -0.00203 -0.00004 -0.00050 -0.00074 -0.00119 0.00061 0.00065 -0.00114 -0.00110 -0.00009 -0.00005 0.00085 0.00019 0.00060 -0.00006 0.00023 -0.00042 0.00042 0.00100 -0.00062 -0.00005 -0.00112 -0.00054 0.00029 0.00069 0.00040 0.00080 0.00073 0.00071 0.00060 0.00059 0.00005 -0.00016 0.00017 -0.00004 0.00001 0.00030 -0.00022 0.00007 -0.00025 -0.00080 -0.00021 -0.00076 -0.00002 0.00004 -0.00011 -0.00002 -0.00073 0.00008 -0.00036 -0.00003 -0.00060 0.00003 0.00001 0.00001 0.00042 0.00009 -0.00007 -0.00034 0.00042 -0.00002 -0.00001 -0.00001 -0.00002 0.00006 -0.00001 -0.00002 -0.00001 0.00004 -0.00006 -0.00003 0.00001 0.00012 0.00085 -0.00047 0.00109 -0.00043 -0.00114 -0.00096 0.00127 0.00055 -0.00007 -0.00036 -0.00022 0.00002 -0.00017 -0.00003 0.00041 0.00008 0.00008 -0.00027 0.00025 0.00003 0.00014 -0.00027 0.00059 -0.00039 0.00017 0.00008 -0.00002 -0.00040 -0.00004 -0.00050 -0.00039 -0.00003 0.00008 -0.00001 0.00004 -0.00029 0.00032 0.00034 -0.00010 -0.00012 -0.00008 0.00020 0.00030 -0.00001 -0.00019 0.00014 -0.00005 0.00032 -0.00019 -0.00024 -0.00001 -0.00039 -0.00011 0.00045 0.00096 0.00055 0.00111 0.00162 0.00010 0.00065 0.00116 -0.00157 -0.00203 -0.00004 -0.00050 -0.00074 -0.00119 0.00061 0.00065 -0.00114 -0.00110 -0.00009 -0.00005 0.00085 0.00019 0.00060 -0.00006 0.00023 -0.00042 0.00042 0.00100 -0.00062 -0.00005 -0.00112 -0.00054 0.00029 0.00069 0.00040 0.00080 0.00073 0.00071 0.00060 0.00059 0.00005 -0.00016 0.00017 -0.00004 0.00001 0.00030 -0.00022 0.00007 -0.00025 -0.00080 -0.00021 -0.00076 1.82509 1.86459 3.28502 3.30234 3.30067 1.94121 2.88428 1.86611 3.37798 1.85872 1.82441 1.86316 3.36570 1.91641 1.95482 2.99787 2.87605 1.82521 1.82595 1.82601 1.82398 3.22422 1.82438 1.87604 1.82415 1.84794 3.42951 1.85966 1.85906 1.85124 1.95665 1.98316 1.95335 1.96767 1.75486 2.00246 1.87434 1.79667 1.85200 2.05014 1.87968 1.89743 1.89297 1.81602 1.90776 1.94761 1.84875 1.93500 1.93756 1.82758 1.83890 1.85704 1.93738 2.05176 1.84311 1.87084 1.83452 1.94103 1.68090 1.76815 1.72505 1.82918 3.07254 3.12292 3.05109 3.02357 2.98690 3.00171 3.17697 3.02710 2.95988 2.99792 3.15351 3.15243 3.15076 3.14041 3.29006 3.17339 2.98038 3.02463 3.20832 3.34387 -3.09073 1.02290 -1.20920 1.04558 -1.12398 2.92710 -1.01604 3.09759 0.86549 1.73814 -0.36867 -2.44523 1.73115 -0.36725 -2.47406 2.08472 0.04941 -0.07490 -2.11021 -2.01016 2.23771 -0.43654 -2.49688 -2.50154 1.72131 1.81882 -0.24152 0.98881 -0.76215 -3.07130 1.46092 -0.95907 -2.71004 1.65599 -2.58453 -0.30240 1.74027 1.36247 -0.75328 -2.94950 1.21795 0.71336 2.56659 -1.27245 0.58078 -0.68364 -2.88897 -2.65480 1.42306 1.41529 -3.09296 -0.45144 1.32349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.004112 0.001038 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.456358e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 596.8699514720 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) -0.0243472973 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965807 0.000000 0.986674 1.560003 0.000000 3.484400 3.993129 4.186005 0.000000 1.738414 2.283849 2.296239 2.073879 0.000000 3.610522 4.427798 3.870776 3.752699 3.792135 0.000000 2.726972 3.258862 3.255420 3.734331 3.423636 1.787871 0.000000 3.207423 3.597697 3.610059 4.684178 4.222584 2.361329 0.965431 0.000000 4.231787 4.718619 4.986154 1.027203 3.024983 3.804428 3.853256 4.783620 0.000000 4.610664 5.242810 5.250772 1.658887 3.483795 3.371546 3.868190 4.793550 1.014075 0.000000 1.747534 2.311054 2.315540 3.489590 2.682314 2.284308 0.985933 1.559668 3.859550 4.027442 0.000000 4.042252 4.437907 4.888416 1.672890 3.219094 3.548876 3.245340 4.104117 1.034483 1.614902 3.380760 0.000000 2.723325 3.232126 3.228217 1.526486 0.987517 4.145691 4.046030 4.928037 2.553546 3.025069 3.454037 3.044175 0.000000 3.172864 3.439527 3.684333 2.085159 1.559292 5.076495 4.805532 5.650762 3.050756 3.692048 4.150170 3.547758 0.965871 0.000000 2.732150 3.174019 1.747024 5.602466 3.729265 4.726058 4.523367 4.709818 6.430715 6.534167 3.728740 6.442160 4.506071 4.953341 0.000000 3.201921 3.726124 2.277978 5.589346 3.767399 5.012816 5.066665 5.380105 6.468738 6.526804 4.285905 6.632225 4.382257 4.801070 0.966256 0.000000 4.299333 5.183828 4.456353 4.003960 4.228532 0.983574 2.767048 3.321025 4.019107 3.374252 3.186001 3.969829 4.415558 5.377815 5.099938 5.229606 0.000000 5.065926 5.919791 5.177410 4.904265 5.154562 1.549768 3.217782 3.548358 4.818412 4.120367 3.795765 4.681067 5.374667 6.335016 5.689633 5.870318 0.965219 0.000000 5.461032 6.223572 5.942648 3.118937 4.586556 3.066307 4.168117 4.978099 2.586465 1.586584 4.568491 2.893259 4.240883 5.037214 6.973371 6.946728 2.690847 3.186472 0.000000 6.128438 6.929904 6.528617 3.660314 5.124350 3.763423 5.030137 5.838479 3.207457 2.206265 5.373031 3.706477 4.662556 5.425219 7.418528 7.278573 3.191239 3.624665 0.965424 0.000000 4.964416 5.792383 5.341666 3.287556 4.328081 2.197021 3.561401 4.321637 2.987168 2.085574 3.982491 3.158508 4.160681 5.055417 6.247671 6.257526 1.706156 2.240830 0.992768 1.576085 0.000000 6.434626 6.949474 7.129110 4.537355 6.015091 3.996599 4.306402 4.801996 3.669826 3.224789 5.062082 3.174742 5.911969 6.589126 8.430054 8.689360 4.120787 4.210821 2.817946 3.547482 3.149650 0.000000 7.158139 7.627639 7.898534 4.937710 6.602747 4.912321 5.170890 5.686043 3.974012 3.599284 5.876677 3.555176 6.400058 6.993258 9.253904 9.483338 4.997865 5.112372 3.306892 3.900129 3.843998 0.965304 0.000000 6.132467 6.742243 6.768203 3.997603 5.545180 3.584797 4.212104 4.839261 3.161979 2.511098 4.881107 2.913013 5.351394 6.072428 7.991492 8.156049 3.536672 3.725620 1.864422 2.569864 2.305497 0.977867 1.542785 0.000000 4.284714 4.546867 5.163681 3.066965 4.061092 3.536518 2.753119 3.358584 2.547845 2.877060 3.172694 1.521713 4.198371 4.709709 6.752885 7.138083 4.182806 4.679563 3.660118 4.595755 3.734934 2.779055 3.270805 2.967641 0.000000 3.614364 3.944284 4.429484 3.160144 3.701756 2.791160 1.780829 2.385445 2.889737 3.101246 2.282901 1.967944 4.032795 4.651579 5.956605 6.404540 3.574375 4.059364 3.716178 4.671321 3.526331 3.156742 3.849011 3.256162 0.984105 0.000000 5.043152 5.404053 5.857173 3.538192 4.763208 3.548042 3.150303 3.701944 2.820499 2.850999 3.766213 1.935093 4.811885 5.397581 7.349801 7.703525 4.049457 4.404966 3.260194 4.185895 3.417700 1.814852 2.344058 2.154079 0.983770 1.559194 0.000000 3.226653 3.407785 2.279417 6.315009 4.335988 5.600617 5.208804 5.304605 7.172491 7.358265 4.371788 7.149220 5.142004 5.455411 0.966284 1.530214 6.029431 6.599641 7.881170 8.346532 7.174953 9.241490 10.057623 8.845749 7.404653 6.613431 8.063833 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:2.5613,.4371,-.8578;2.9198,.8786,-1.6384;3.3258,-.0081,-.4208;-.2445,1.9504,.5487;1.7623,1.5499,.2124;-.0344,-1.7883,.3021;.4372,-1.2088,-1.3221;.663,-1.9058,-1.9508;-1.2468,1.8172,.3675;-1.6019,1.1128,1.0049;1.2514,-.6634,-1.2142;-1.3567,1.3882,-.5674;1.2458,2.1189,.8326;1.5388,3.0244,.6678;4.5987,-.8627,.4167;4.7092,-.5225,1.3143;-.3078,-1.9957,1.2239;-.6594,-2.894,1.1902;-2.2166,-.1644,1.7175;-2.4318,-.0925,2.6559;-1.5305,-.8763,1.6276;-3.7704,-.6741,-.5774;-4.5696,-.1334,-.6058;-3.3844,-.5121,.3063;-1.6124,.5609,-1.8187;-.8965,-.1113,-1.7558;-2.4254,.0906,-1.5259;5.4535,-.7144,-.0088; 1.0295376 0.4241126 0.4031139 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= 1.99D-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= 320 319 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766533165601 -688.766533166 1 6.863502060479e+02 -2.808588331297e+03 8.366135541871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D+01 1.22D+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= 1.10D+00 1.23D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 1.21D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.78D-05 4.11D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.97D-08 1.87D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.69D-11 7.35D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.53D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.996 0.319 92.428 -0.336 0.610 94.358 91.446 0.189 86.505 -1.135 0.786 88.906 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4382.300S Tue Aug 1 12:34:53 2023 -19.17509 -19.14240 -19.14024 -19.13804 -19.13792 -19.13453 -19.12864 -19.12852 -19.12664 -1.08035 -1.03706 -1.03207 -1.02770 -1.02541 -1.01947 -1.01501 -1.00767 -1.00545 -0.57963 -0.56548 -0.55150 -0.54921 -0.54607 -0.54305 -0.54245 -0.53615 -0.53479 -0.53133 -0.44675 -0.43915 -0.43007 -0.42151 -0.40865 -0.40185 -0.40009 -0.39295 -0.38043 -0.34307 -0.33982 -0.33937 -0.33464 -0.33349 -0.33226 -0.32749 -0.32463 -0.00022 0.02357 0.04639 0.04933 0.05340 0.07643 0.08203 0.09387 0.10087 0.10564 0.11729 0.12315 0.12924 0.13245 0.13714 0.14472 0.14820 0.15846 0.16175 0.16868 0.17247 0.17684 0.18851 0.19309 0.19568 0.20400 0.20912 0.21459 0.21669 0.23124 0.23320 0.24507 0.24723 0.25252 0.25543 0.26333 0.26946 0.27491 0.28014 0.28361 0.28529 0.29033 0.29876 0.30762 0.31055 0.31997 0.32232 0.35581 0.36731 0.37826 0.39924 0.44683 0.45550 0.46107 0.46662 0.49238 0.49833 0.50592 0.51005 0.51649 0.52654 0.54637 0.55333 0.56458 0.57683 0.59310 0.59359 0.60695 0.61928 0.62875 0.64041 0.65391 0.67315 0.67435 0.90265 0.92680 0.93496 0.94794 0.95312 0.96298 0.97940 0.98080 0.99026 1.00551 1.01646 1.02461 1.03016 1.03956 1.04157 1.05247 1.06141 1.06797 1.07649 1.08342 1.09275 1.10230 1.11130 1.11764 1.12157 1.13654 1.15071 1.19153 1.21721 1.22850 1.23984 1.25932 1.27157 1.27750 1.28774 1.30043 1.30290 1.31780 1.32902 1.33555 1.34568 1.35018 1.35848 1.38287 1.40514 1.41413 1.42419 1.45439 1.46620 1.46853 1.49773 1.51360 1.53469 1.55518 1.56396 1.58515 1.59069 1.59651 1.61799 1.62835 1.64201 1.65118 1.67007 1.68170 1.69460 1.70529 1.74083 1.76347 1.77852 1.78963 1.83590 1.86869 1.88739 1.96792 2.01821 2.01938 2.02686 2.03008 2.03816 2.04844 2.08432 2.18375 2.21772 2.24208 2.25874 2.26811 2.27658 2.31901 2.34195 2.36009 2.37897 2.40543 2.45936 2.54436 2.55317 2.56584 2.57076 2.58570 2.60748 2.61737 2.62238 2.68831 2.71182 2.71713 2.73497 2.73540 2.75684 2.78218 2.80195 2.85615 2.88200 2.91146 3.07676 3.08571 3.08677 3.09783 3.10130 3.10896 3.11187 3.11552 3.12524 3.14013 3.14978 3.15174 3.16226 3.17096 3.18923 3.20457 3.26856 3.28350 3.29086 3.29813 3.30328 3.30747 3.31876 3.32722 3.33343 3.35671 3.50549 3.66504 3.66979 3.67631 3.70274 3.70663 3.71123 3.73748 3.74499 3.85933 3.86975 3.88183 3.90423 3.90622 3.91487 3.91920 3.93452 3.93585 3.94817 4.95764 4.96812 4.97906 5.00095 5.01376 5.02155 5.04673 5.05546 5.14750 5.35520 5.36971 5.37648 5.40523 5.42176 5.45216 5.46378 5.48023 5.58938 5.64559 5.64895 5.65676 5.66437 5.66734 5.67953 5.69444 5.70513 5.75582 49.85130 49.85501 49.86923 49.88900 49.89361 49.91611 49.92697 49.93645 49.96729 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 -0.780763 0.330124 0.467058 0.528327 0.466002 0.401130 -0.740265 0.345765 -0.626722 0.465237 0.432618 0.444059 -0.771654 0.339464 -0.647677 0.327415 -0.723376 0.321717 -0.756773 0.360481 0.440044 -0.703312 0.318981 0.382532 -0.715792 0.379046 0.388157 0.328179 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 0.016419 0.038117 0.810901 0.033812 0.007916 -0.000529 0.043751 -0.001798 0.051411 1.00000 2.58850334e+00 5.86776142e-01 4.09923610e-01 9.89963173e+01 3.19008825e-01 9.24281581e+01 -3.36414045e-01 6.10375048e-01 9.43578349e+01 -0.0012 -0.0010 -0.0008 5.7915 9.7010 12.1310 18.7023 27.5514 38.7364 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 16.3545 27.4209 38.7098 48.3382 55.6719 58.5361 64.4777 78.1127 100.3135 117.1994 173.6559 178.1102 183.1195 196.5457 198.7209 213.9522 238.5236 241.9904 267.5583 274.3474 283.0063 288.4438 292.8814 295.5184 310.8388 311.6522 316.7130 325.0350 341.8714 353.9201 416.1914 426.1361 477.7201 490.6695 517.0357 529.5028 591.2144 633.8153 695.7896 708.1410 741.2580 772.7031 798.2826 829.0330 839.8634 902.3201 969.2151 1052.3479 1366.8541 1592.6803 1600.1138 1603.7359 1611.8094 1617.1308 1628.3392 1632.1198 1651.3018 1705.2976 1763.0179 2442.1044 2611.3650 2887.9137 3241.9305 3323.0879 3338.5820 3407.3726 3412.5447 3431.3981 3463.1357 3551.9313 3775.6618 3819.4084 3823.1187 3827.0656 3827.7428 3829.2292 3829.6611 3853.7662 5.2293 5.1740 5.3239 5.7025 5.5648 5.3921 5.7320 5.8932 6.5094 6.2824 4.2993 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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 -688.7665332 7.225E-9 7.898E-6 0.2318086 0.2547784 -688.5117548 -688.5108106 -688.5874476 3.5609876,-5.3954245,1.8344369,-9.9046961,-15.3780117,16.0623359 C01 [X(H19O9)] 2.1518483 -1.4483888 -0.6959972 -1.0890608 0.049635 -0.1280332 0.0424999 -1.1814866 -0.0584389 -0.1202654 -0.0866946 -0.8394534 0.3870574 0.0125022 0.0557347 0.0366326 0.3824348 -0.0473561 0.0403271 0.0016009 0.342677 0.4321034 -0.1615816 0.0548073 -0.1817415 1.0575538 -0.0878751 0.061014 -0.1314985 0.3643528 1.2080652 -0.5596776 -0.2675055 -0.5878104 0.7898865 0.207383 -0.2668208 0.2027576 0.4396135 0.4322651 0.1429528 0.2176978 0.1196094 0.6664067 0.3203115 0.1962463 0.3213782 0.7746766 0.3762971 0.0058688 -0.154781 0.0073381 0.447634 -0.1799954 -0.1377713 -0.1685606 0.9423666 -1.1059709 0.0566097 0.0870661 0.0593482 -1.0410468 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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:1.6558,-1.1721,-1.836;1.9888,-.8659,-2.6893;1.924,-2.1188,-1.7621;1.4077,1.2782,.6289;2.2691,-.2209,-.5164;-1.2731,-1.3232,.2699;-.9996,-.7344,-1.396;-1.543,-1.1609,-2.0704;.6373,1.9099,.8792;.0743,1.4677,1.5974;-.0636,-.9383,-1.6294;-.0019,1.9841,.0692;2.5355,.3143,.2696;3.337,.7863,.0093;2.3174,-3.8065,-1.5405;2.8816,-3.9298,-.7658;-1.3428,-1.5711,1.2191;-2.2298,-1.9372,1.3232;-1.05,.7854,2.4849;-.8738,.6833,3.4286;-1.1706,-.1255,2.1088;-3.0184,2.1893,1.0375;-3.1261,3.0959,1.3508;-2.4175,1.7663,1.6826;-1.1108,1.9838,-.9729;-1.1419,1.0322,-1.2219;-1.8811,2.1124,-.3746;2.8409,-4.1401,-2.281; 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/ CONF124 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 45 596.8699514720 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) -0.0243472973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965807 0.000000 0.986674 1.560003 0.000000 3.484400 3.993129 4.186005 0.000000 1.738414 2.283849 2.296239 2.073879 0.000000 3.610522 4.427798 3.870776 3.752699 3.792135 0.000000 2.726972 3.258862 3.255420 3.734331 3.423636 1.787871 0.000000 3.207423 3.597697 3.610059 4.684178 4.222584 2.361329 0.965431 0.000000 4.231787 4.718619 4.986154 1.027203 3.024983 3.804428 3.853256 4.783620 0.000000 4.610664 5.242810 5.250772 1.658887 3.483795 3.371546 3.868190 4.793550 1.014075 0.000000 1.747534 2.311054 2.315540 3.489590 2.682314 2.284308 0.985933 1.559668 3.859550 4.027442 0.000000 4.042252 4.437907 4.888416 1.672890 3.219094 3.548876 3.245340 4.104117 1.034483 1.614902 3.380760 0.000000 2.723325 3.232126 3.228217 1.526486 0.987517 4.145691 4.046030 4.928037 2.553546 3.025069 3.454037 3.044175 0.000000 3.172864 3.439527 3.684333 2.085159 1.559292 5.076495 4.805532 5.650762 3.050756 3.692048 4.150170 3.547758 0.965871 0.000000 2.732150 3.174019 1.747024 5.602466 3.729265 4.726058 4.523367 4.709818 6.430715 6.534167 3.728740 6.442160 4.506071 4.953341 0.000000 3.201921 3.726124 2.277978 5.589346 3.767399 5.012816 5.066665 5.380105 6.468738 6.526804 4.285905 6.632225 4.382257 4.801070 0.966256 0.000000 4.299333 5.183828 4.456353 4.003960 4.228532 0.983574 2.767048 3.321025 4.019107 3.374252 3.186001 3.969829 4.415558 5.377815 5.099938 5.229606 0.000000 5.065926 5.919791 5.177410 4.904265 5.154562 1.549768 3.217782 3.548358 4.818412 4.120367 3.795765 4.681067 5.374667 6.335016 5.689633 5.870318 0.965219 0.000000 5.461032 6.223572 5.942648 3.118937 4.586556 3.066307 4.168117 4.978099 2.586465 1.586584 4.568491 2.893259 4.240883 5.037214 6.973371 6.946728 2.690847 3.186472 0.000000 6.128438 6.929904 6.528617 3.660314 5.124350 3.763423 5.030137 5.838479 3.207457 2.206265 5.373031 3.706477 4.662556 5.425219 7.418528 7.278573 3.191239 3.624665 0.965424 0.000000 4.964416 5.792383 5.341666 3.287556 4.328081 2.197021 3.561401 4.321637 2.987168 2.085574 3.982491 3.158508 4.160681 5.055417 6.247671 6.257526 1.706156 2.240830 0.992768 1.576085 0.000000 6.434626 6.949474 7.129110 4.537355 6.015091 3.996599 4.306402 4.801996 3.669826 3.224789 5.062082 3.174742 5.911969 6.589126 8.430054 8.689360 4.120787 4.210821 2.817946 3.547482 3.149650 0.000000 7.158139 7.627639 7.898534 4.937710 6.602747 4.912321 5.170890 5.686043 3.974012 3.599284 5.876677 3.555176 6.400058 6.993258 9.253904 9.483338 4.997865 5.112372 3.306892 3.900129 3.843998 0.965304 0.000000 6.132467 6.742243 6.768203 3.997603 5.545180 3.584797 4.212104 4.839261 3.161979 2.511098 4.881107 2.913013 5.351394 6.072428 7.991492 8.156049 3.536672 3.725620 1.864422 2.569864 2.305497 0.977867 1.542785 0.000000 4.284714 4.546867 5.163681 3.066965 4.061092 3.536518 2.753119 3.358584 2.547845 2.877060 3.172694 1.521713 4.198371 4.709709 6.752885 7.138083 4.182806 4.679563 3.660118 4.595755 3.734934 2.779055 3.270805 2.967641 0.000000 3.614364 3.944284 4.429484 3.160144 3.701756 2.791160 1.780829 2.385445 2.889737 3.101246 2.282901 1.967944 4.032795 4.651579 5.956605 6.404540 3.574375 4.059364 3.716178 4.671321 3.526331 3.156742 3.849011 3.256162 0.984105 0.000000 5.043152 5.404053 5.857173 3.538192 4.763208 3.548042 3.150303 3.701944 2.820499 2.850999 3.766213 1.935093 4.811885 5.397581 7.349801 7.703525 4.049457 4.404966 3.260194 4.185895 3.417700 1.814852 2.344058 2.154079 0.983770 1.559194 0.000000 3.226653 3.407785 2.279417 6.315009 4.335988 5.600617 5.208804 5.304605 7.172491 7.358265 4.371788 7.149220 5.142004 5.455411 0.966284 1.530214 6.029431 6.599641 7.881170 8.346532 7.174953 9.241490 10.057623 8.845749 7.404653 6.613431 8.063833 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:2.5613,.4371,-.8578;2.9198,.8786,-1.6384;3.3258,-.0081,-.4208;-.2445,1.9504,.5487;1.7623,1.5499,.2124;-.0344,-1.7883,.3021;.4372,-1.2088,-1.3221;.663,-1.9058,-1.9508;-1.2468,1.8172,.3675;-1.6019,1.1128,1.0049;1.2514,-.6634,-1.2142;-1.3567,1.3882,-.5674;1.2458,2.1189,.8326;1.5388,3.0244,.6678;4.5987,-.8627,.4167;4.7092,-.5225,1.3143;-.3078,-1.9957,1.2239;-.6594,-2.894,1.1902;-2.2166,-.1644,1.7175;-2.4318,-.0925,2.6559;-1.5305,-.8763,1.6276;-3.7704,-.6741,-.5774;-4.5696,-.1334,-.6058;-3.3844,-.5121,.3063;-1.6124,.5609,-1.8187;-.8965,-.1113,-1.7558;-2.4254,.0906,-1.5259;5.4535,-.7144,-.0088; 1.0295376 0.4241126 0.4031139 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= 1.99D-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= 320 319 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766533165615 -688.766533165585 0.000000000031 -688.766533166 2 6.863502242256e+02 -2.808588361782e+03 8.366135664948e+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. PT122.200S Tue Aug 1 12:35:09 2023 -19.17509 -19.14240 -19.14024 -19.13804 -19.13792 -19.13453 -19.12864 -19.12852 -19.12664 -1.08035 -1.03706 -1.03207 -1.02770 -1.02541 -1.01947 -1.01501 -1.00767 -1.00545 -0.57963 -0.56548 -0.55150 -0.54921 -0.54607 -0.54305 -0.54245 -0.53615 -0.53478 -0.53133 -0.44675 -0.43915 -0.43007 -0.42151 -0.40865 -0.40185 -0.40009 -0.39295 -0.38043 -0.34307 -0.33982 -0.33937 -0.33464 -0.33349 -0.33226 -0.32749 -0.32463 -0.00022 0.02357 0.04639 0.04933 0.05340 0.07643 0.08203 0.09387 0.10087 0.10564 0.11729 0.12315 0.12924 0.13245 0.13714 0.14472 0.14820 0.15846 0.16175 0.16868 0.17247 0.17684 0.18851 0.19309 0.19568 0.20400 0.20912 0.21459 0.21669 0.23124 0.23320 0.24507 0.24723 0.25252 0.25543 0.26333 0.26946 0.27491 0.28014 0.28361 0.28529 0.29033 0.29876 0.30762 0.31055 0.31997 0.32232 0.35581 0.36731 0.37826 0.39924 0.44683 0.45550 0.46107 0.46662 0.49238 0.49833 0.50592 0.51005 0.51649 0.52654 0.54637 0.55333 0.56458 0.57683 0.59310 0.59359 0.60695 0.61928 0.62875 0.64041 0.65391 0.67315 0.67435 0.90265 0.92680 0.93496 0.94794 0.95312 0.96298 0.97940 0.98080 0.99026 1.00551 1.01646 1.02461 1.03016 1.03956 1.04157 1.05247 1.06141 1.06797 1.07649 1.08342 1.09275 1.10230 1.11130 1.11764 1.12157 1.13654 1.15071 1.19153 1.21721 1.22850 1.23983 1.25932 1.27157 1.27750 1.28774 1.30043 1.30290 1.31780 1.32902 1.33555 1.34568 1.35018 1.35848 1.38287 1.40514 1.41413 1.42419 1.45439 1.46620 1.46853 1.49773 1.51360 1.53469 1.55518 1.56396 1.58515 1.59069 1.59651 1.61799 1.62835 1.64201 1.65118 1.67007 1.68170 1.69460 1.70529 1.74083 1.76347 1.77852 1.78963 1.83590 1.86869 1.88739 1.96792 2.01821 2.01938 2.02686 2.03008 2.03816 2.04844 2.08432 2.18375 2.21772 2.24208 2.25874 2.26811 2.27658 2.31901 2.34194 2.36009 2.37897 2.40543 2.45936 2.54436 2.55317 2.56584 2.57076 2.58570 2.60748 2.61737 2.62238 2.68831 2.71182 2.71713 2.73497 2.73540 2.75684 2.78218 2.80195 2.85615 2.88200 2.91146 3.07676 3.08571 3.08677 3.09783 3.10130 3.10896 3.11187 3.11552 3.12524 3.14013 3.14978 3.15174 3.16226 3.17096 3.18923 3.20457 3.26856 3.28350 3.29086 3.29813 3.30328 3.30747 3.31876 3.32722 3.33343 3.35671 3.50549 3.66504 3.66979 3.67631 3.70274 3.70663 3.71123 3.73748 3.74499 3.85933 3.86975 3.88183 3.90423 3.90622 3.91487 3.91920 3.93452 3.93585 3.94817 4.95764 4.96812 4.97906 5.00095 5.01376 5.02155 5.04673 5.05546 5.14750 5.35520 5.36971 5.37648 5.40523 5.42176 5.45216 5.46378 5.48023 5.58938 5.64559 5.64895 5.65676 5.66437 5.66734 5.67953 5.69444 5.70513 5.75582 49.85130 49.85501 49.86923 49.88900 49.89361 49.91611 49.92697 49.93645 49.96729 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 -0.780763 0.330124 0.467058 0.528327 0.466002 0.401130 -0.740266 0.345765 -0.626723 0.465238 0.432618 0.444059 -0.771654 0.339464 -0.647677 0.327415 -0.723376 0.321716 -0.756774 0.360481 0.440044 -0.703312 0.318982 0.382532 -0.715792 0.379047 0.388157 0.328179 1.00000 6.5793 1.4914 1.0419 6.8262 1.7864 -44.9647 -49.5362 6.1779 -16.1784 2.4966 32.6912 -14.0599 -18.6314 6.1779 -16.1784 2.4966 186.6775 1.6013 25.1766 18.4545 39.1401 22.7746 12.1043 -13.7487 -2.3495 4.3785 -512.6197 -451.3551 -458.8967 -83.0493 4.3423 108.3433 9.0886 -120.8760 25.8778 -527.8862 -322.5003 -181.6255 -27.0472 -40.3909 8.1349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-140 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF124 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7665332 RMSD=6.373e-09 Dipole=2.1518488,-1.4483902,-0.695997 Quadrupole=3.5609854,-5.3954266,1.8344412,-9.9046966,-15.3780132,16.0623364 PG=C01 [X(H19O9)] 0 1.6558229954 -1.1721452247 -1.8359538535 0 1.9887628345 -0.8659452764 -2.6892865636 0 1.9239667915 -2.1188044599 -1.7620569717 0 1.40768527 1.2781970034 0.6288573645 0 2.269072944 -0.2209048247 -0.5164276172 0 -1.2730970676 -1.3232028716 0.2698654002 0 -0.999575311 -0.7343796484 -1.3959541607 0 -1.5430023672 -1.1608928512 -2.0703655011 0 0.6373084551 1.9098752942 0.879151872 0 0.0743210476 1.4677430176 1.5974216224 0 -0.0636294333 -0.938303683 -1.6293718609 0 -0.0019315304 1.9841217551 0.06920508 0 2.5354939708 0.3142926584 0.269557777 0 3.3369772701 0.7863347543 0.0093494118 0 2.317375834 -3.8064776083 -1.5405132215 0 2.8815720761 -3.9298045041 -0.765836832 0 -1.3427607075 -1.571066579 1.2191433673 0 -2.2297657715 -1.9371700811 1.3232456083 0 -1.0499539686 0.7853669625 2.4849006093 0 -0.8738364467 0.683331825 3.4286244412 0 -1.1705733806 -0.1254647631 2.1088363797 0 -3.0184403261 2.1892509832 1.0374928548 0 -3.1261504235 3.0959289698 1.3507737806 0 -2.4175058125 1.7663180382 1.682650473 0 -1.1107902122 1.9837716663 -0.9729290095 0 -1.141938413 1.0321987033 -1.2219298939 0 -1.8810576364 2.1124321841 -0.3746499067 0 2.8409200797 -4.14010394 -2.2809855905 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6558,-1.1721,-1.836;1.9888,-.8659,-2.6893;1.924,-2.1188,-1.7621;1.4077,1.2782,.6289;2.2691,-.2209,-.5164;-1.2731,-1.3232,.2699;-.9996,-.7344,-1.396;-1.543,-1.1609,-2.0704;.6373,1.9099,.8792;.0743,1.4677,1.5974;-.0636,-.9383,-1.6294;-.0019,1.9841,.0692;2.5355,.3143,.2696;3.337,.7863,.0093;2.3174,-3.8065,-1.5405;2.8816,-3.9298,-.7658;-1.3428,-1.5711,1.2191;-2.2298,-1.9372,1.3232;-1.05,.7854,2.4849;-.8738,.6833,3.4286;-1.1706,-.1255,2.1088;-3.0184,2.1893,1.0375;-3.1261,3.0959,1.3508;-2.4175,1.7663,1.6826;-1.1108,1.9838,-.9729;-1.1419,1.0322,-1.2219;-1.8811,2.1124,-.3746;2.8409,-4.1401,-2.281; 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/ CONF124 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 45 596.8699514720 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) -0.0243472973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965807 0.000000 0.986674 1.560003 0.000000 3.484400 3.993129 4.186005 0.000000 1.738414 2.283849 2.296239 2.073879 0.000000 3.610522 4.427798 3.870776 3.752699 3.792135 0.000000 2.726972 3.258862 3.255420 3.734331 3.423636 1.787871 0.000000 3.207423 3.597697 3.610059 4.684178 4.222584 2.361329 0.965431 0.000000 4.231787 4.718619 4.986154 1.027203 3.024983 3.804428 3.853256 4.783620 0.000000 4.610664 5.242810 5.250772 1.658887 3.483795 3.371546 3.868190 4.793550 1.014075 0.000000 1.747534 2.311054 2.315540 3.489590 2.682314 2.284308 0.985933 1.559668 3.859550 4.027442 0.000000 4.042252 4.437907 4.888416 1.672890 3.219094 3.548876 3.245340 4.104117 1.034483 1.614902 3.380760 0.000000 2.723325 3.232126 3.228217 1.526486 0.987517 4.145691 4.046030 4.928037 2.553546 3.025069 3.454037 3.044175 0.000000 3.172864 3.439527 3.684333 2.085159 1.559292 5.076495 4.805532 5.650762 3.050756 3.692048 4.150170 3.547758 0.965871 0.000000 2.732150 3.174019 1.747024 5.602466 3.729265 4.726058 4.523367 4.709818 6.430715 6.534167 3.728740 6.442160 4.506071 4.953341 0.000000 3.201921 3.726124 2.277978 5.589346 3.767399 5.012816 5.066665 5.380105 6.468738 6.526804 4.285905 6.632225 4.382257 4.801070 0.966256 0.000000 4.299333 5.183828 4.456353 4.003960 4.228532 0.983574 2.767048 3.321025 4.019107 3.374252 3.186001 3.969829 4.415558 5.377815 5.099938 5.229606 0.000000 5.065926 5.919791 5.177410 4.904265 5.154562 1.549768 3.217782 3.548358 4.818412 4.120367 3.795765 4.681067 5.374667 6.335016 5.689633 5.870318 0.965219 0.000000 5.461032 6.223572 5.942648 3.118937 4.586556 3.066307 4.168117 4.978099 2.586465 1.586584 4.568491 2.893259 4.240883 5.037214 6.973371 6.946728 2.690847 3.186472 0.000000 6.128438 6.929904 6.528617 3.660314 5.124350 3.763423 5.030137 5.838479 3.207457 2.206265 5.373031 3.706477 4.662556 5.425219 7.418528 7.278573 3.191239 3.624665 0.965424 0.000000 4.964416 5.792383 5.341666 3.287556 4.328081 2.197021 3.561401 4.321637 2.987168 2.085574 3.982491 3.158508 4.160681 5.055417 6.247671 6.257526 1.706156 2.240830 0.992768 1.576085 0.000000 6.434626 6.949474 7.129110 4.537355 6.015091 3.996599 4.306402 4.801996 3.669826 3.224789 5.062082 3.174742 5.911969 6.589126 8.430054 8.689360 4.120787 4.210821 2.817946 3.547482 3.149650 0.000000 7.158139 7.627639 7.898534 4.937710 6.602747 4.912321 5.170890 5.686043 3.974012 3.599284 5.876677 3.555176 6.400058 6.993258 9.253904 9.483338 4.997865 5.112372 3.306892 3.900129 3.843998 0.965304 0.000000 6.132467 6.742243 6.768203 3.997603 5.545180 3.584797 4.212104 4.839261 3.161979 2.511098 4.881107 2.913013 5.351394 6.072428 7.991492 8.156049 3.536672 3.725620 1.864422 2.569864 2.305497 0.977867 1.542785 0.000000 4.284714 4.546867 5.163681 3.066965 4.061092 3.536518 2.753119 3.358584 2.547845 2.877060 3.172694 1.521713 4.198371 4.709709 6.752885 7.138083 4.182806 4.679563 3.660118 4.595755 3.734934 2.779055 3.270805 2.967641 0.000000 3.614364 3.944284 4.429484 3.160144 3.701756 2.791160 1.780829 2.385445 2.889737 3.101246 2.282901 1.967944 4.032795 4.651579 5.956605 6.404540 3.574375 4.059364 3.716178 4.671321 3.526331 3.156742 3.849011 3.256162 0.984105 0.000000 5.043152 5.404053 5.857173 3.538192 4.763208 3.548042 3.150303 3.701944 2.820499 2.850999 3.766213 1.935093 4.811885 5.397581 7.349801 7.703525 4.049457 4.404966 3.260194 4.185895 3.417700 1.814852 2.344058 2.154079 0.983770 1.559194 0.000000 3.226653 3.407785 2.279417 6.315009 4.335988 5.600617 5.208804 5.304605 7.172491 7.358265 4.371788 7.149220 5.142004 5.455411 0.966284 1.530214 6.029431 6.599641 7.881170 8.346532 7.174953 9.241490 10.057623 8.845749 7.404653 6.613431 8.063833 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:2.5613,.4371,-.8578;2.9198,.8786,-1.6384;3.3258,-.0081,-.4208;-.2445,1.9504,.5487;1.7623,1.5499,.2124;-.0344,-1.7883,.3021;.4372,-1.2088,-1.3221;.663,-1.9058,-1.9508;-1.2468,1.8172,.3675;-1.6019,1.1128,1.0049;1.2514,-.6634,-1.2142;-1.3567,1.3882,-.5674;1.2458,2.1189,.8326;1.5388,3.0244,.6678;4.5987,-.8627,.4167;4.7092,-.5225,1.3143;-.3078,-1.9957,1.2239;-.6594,-2.894,1.1902;-2.2166,-.1644,1.7175;-2.4318,-.0925,2.6559;-1.5305,-.8763,1.6276;-3.7704,-.6741,-.5774;-4.5696,-.1334,-.6058;-3.3844,-.5121,.3063;-1.6124,.5609,-1.8187;-.8965,-.1113,-1.7558;-2.4254,.0906,-1.5259;5.4535,-.7144,-.0088; 1.0295376 0.4241126 0.4031139 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= 1.99D-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= 320 319 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766533165616 -688.766533165585 0.000000000031 -688.766533166 2 6.863502242256e+02 -2.808588361782e+03 8.366135664948e+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. PT1419.700S Tue Aug 1 12:38:30 2023 -19.17509 -19.14240 -19.14024 -19.13804 -19.13792 -19.13453 -19.12864 -19.12852 -19.12664 -1.08035 -1.03706 -1.03207 -1.02770 -1.02541 -1.01947 -1.01501 -1.00767 -1.00545 -0.57963 -0.56548 -0.55150 -0.54921 -0.54607 -0.54305 -0.54245 -0.53615 -0.53478 -0.53133 -0.44675 -0.43915 -0.43007 -0.42151 -0.40865 -0.40185 -0.40009 -0.39295 -0.38043 -0.34307 -0.33982 -0.33937 -0.33464 -0.33349 -0.33226 -0.32749 -0.32463 -0.00022 0.02357 0.04639 0.04933 0.05340 0.07643 0.08203 0.09387 0.10087 0.10564 0.11729 0.12315 0.12924 0.13245 0.13714 0.14472 0.14820 0.15846 0.16175 0.16868 0.17247 0.17684 0.18851 0.19309 0.19568 0.20400 0.20912 0.21459 0.21669 0.23124 0.23320 0.24507 0.24723 0.25252 0.25543 0.26333 0.26946 0.27491 0.28014 0.28361 0.28529 0.29033 0.29876 0.30762 0.31055 0.31997 0.32232 0.35581 0.36731 0.37826 0.39924 0.44683 0.45550 0.46107 0.46662 0.49238 0.49833 0.50592 0.51005 0.51649 0.52654 0.54637 0.55333 0.56458 0.57683 0.59310 0.59359 0.60695 0.61928 0.62875 0.64041 0.65391 0.67315 0.67435 0.90265 0.92680 0.93496 0.94794 0.95312 0.96298 0.97940 0.98080 0.99026 1.00551 1.01646 1.02461 1.03016 1.03956 1.04157 1.05247 1.06141 1.06797 1.07649 1.08342 1.09275 1.10230 1.11130 1.11764 1.12157 1.13654 1.15071 1.19153 1.21721 1.22850 1.23983 1.25932 1.27157 1.27750 1.28774 1.30043 1.30290 1.31780 1.32902 1.33555 1.34568 1.35018 1.35848 1.38287 1.40514 1.41413 1.42419 1.45439 1.46620 1.46853 1.49773 1.51360 1.53469 1.55518 1.56396 1.58515 1.59069 1.59651 1.61799 1.62835 1.64201 1.65118 1.67007 1.68170 1.69460 1.70529 1.74083 1.76347 1.77852 1.78963 1.83590 1.86869 1.88739 1.96792 2.01821 2.01938 2.02686 2.03008 2.03816 2.04844 2.08432 2.18375 2.21772 2.24208 2.25874 2.26811 2.27658 2.31901 2.34194 2.36009 2.37897 2.40543 2.45936 2.54436 2.55317 2.56584 2.57076 2.58570 2.60748 2.61737 2.62238 2.68831 2.71182 2.71713 2.73497 2.73540 2.75684 2.78218 2.80195 2.85615 2.88200 2.91146 3.07676 3.08571 3.08677 3.09783 3.10130 3.10896 3.11187 3.11552 3.12524 3.14013 3.14978 3.15174 3.16226 3.17096 3.18923 3.20457 3.26856 3.28350 3.29086 3.29813 3.30328 3.30747 3.31876 3.32722 3.33343 3.35671 3.50549 3.66504 3.66979 3.67631 3.70274 3.70663 3.71123 3.73748 3.74499 3.85933 3.86975 3.88183 3.90423 3.90622 3.91487 3.91920 3.93452 3.93585 3.94817 4.95764 4.96812 4.97906 5.00095 5.01376 5.02155 5.04673 5.05546 5.14750 5.35520 5.36971 5.37648 5.40523 5.42176 5.45216 5.46378 5.48023 5.58938 5.64559 5.64895 5.65676 5.66437 5.66734 5.67953 5.69444 5.70513 5.75582 49.85130 49.85501 49.86923 49.88900 49.89361 49.91611 49.92697 49.93645 49.96729 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 -0.780763 0.330124 0.467058 0.528327 0.466002 0.401130 -0.740266 0.345765 -0.626723 0.465238 0.432618 0.444059 -0.771654 0.339464 -0.647677 0.327415 -0.723376 0.321716 -0.756774 0.360481 0.440044 -0.703312 0.318982 0.382532 -0.715792 0.379047 0.388157 0.328179 1.00000 6.5793 1.4914 1.0419 6.8262 1.7864 -44.9647 -49.5362 6.1779 -16.1784 2.4966 32.6912 -14.0599 -18.6314 6.1779 -16.1784 2.4966 186.6775 1.6013 25.1766 18.4545 39.1401 22.7746 12.1043 -13.7487 -2.3495 4.3785 -512.6197 -451.3551 -458.8967 -83.0493 4.3423 108.3433 9.0886 -120.8760 25.8778 -527.8862 -322.5003 -181.6255 -27.0472 -40.3909 8.1349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-140 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF124 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7665332 RMSD=6.373e-09 Dipole=2.1518488,-1.4483902,-0.695997 Quadrupole=3.5609854,-5.3954266,1.8344412,-9.9046966,-15.3780132,16.0623364 PG=C01 [X(H19O9)] 0 1.6558229954 -1.1721452247 -1.8359538535 0 1.9887628345 -0.8659452764 -2.6892865636 0 1.9239667915 -2.1188044599 -1.7620569717 0 1.40768527 1.2781970034 0.6288573645 0 2.269072944 -0.2209048247 -0.5164276172 0 -1.2730970676 -1.3232028716 0.2698654002 0 -0.999575311 -0.7343796484 -1.3959541607 0 -1.5430023672 -1.1608928512 -2.0703655011 0 0.6373084551 1.9098752942 0.879151872 0 0.0743210476 1.4677430176 1.5974216224 0 -0.0636294333 -0.938303683 -1.6293718609 0 -0.0019315304 1.9841217551 0.06920508 0 2.5354939708 0.3142926584 0.269557777 0 3.3369772701 0.7863347543 0.0093494118 0 2.317375834 -3.8064776083 -1.5405132215 0 2.8815720761 -3.9298045041 -0.765836832 0 -1.3427607075 -1.571066579 1.2191433673 0 -2.2297657715 -1.9371700811 1.3232456083 0 -1.0499539686 0.7853669625 2.4849006093 0 -0.8738364467 0.683331825 3.4286244412 0 -1.1705733806 -0.1254647631 2.1088363797 0 -3.0184403261 2.1892509832 1.0374928548 0 -3.1261504235 3.0959289698 1.3507737806 0 -2.4175058125 1.7663180382 1.682650473 0 -1.1107902122 1.9837716663 -0.9729290095 0 -1.141938413 1.0321987033 -1.2219298939 0 -1.8810576364 2.1124321841 -0.3746499067 0 2.8409200797 -4.14010394 -2.2809855905 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6558,-1.1721,-1.836;1.9888,-.8659,-2.6893;1.924,-2.1188,-1.7621;1.4077,1.2782,.6289;2.2691,-.2209,-.5164;-1.2731,-1.3232,.2699;-.9996,-.7344,-1.396;-1.543,-1.1609,-2.0704;.6373,1.9099,.8792;.0743,1.4677,1.5974;-.0636,-.9383,-1.6294;-.0019,1.9841,.0692;2.5355,.3143,.2696;3.337,.7863,.0093;2.3174,-3.8065,-1.5405;2.8816,-3.9298,-.7658;-1.3428,-1.5711,1.2191;-2.2298,-1.9372,1.3232;-1.05,.7854,2.4849;-.8738,.6833,3.4286;-1.1706,-.1255,2.1088;-3.0184,2.1893,1.0375;-3.1261,3.0959,1.3508;-2.4175,1.7663,1.6826;-1.1108,1.9838,-.9729;-1.1419,1.0322,-1.2219;-1.8811,2.1124,-.3746;2.8409,-4.1401,-2.281; 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/ CONF124 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 45 596.8699514720 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) -0.0243472973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965807 0.000000 0.986674 1.560003 0.000000 3.484400 3.993129 4.186005 0.000000 1.738414 2.283849 2.296239 2.073879 0.000000 3.610522 4.427798 3.870776 3.752699 3.792135 0.000000 2.726972 3.258862 3.255420 3.734331 3.423636 1.787871 0.000000 3.207423 3.597697 3.610059 4.684178 4.222584 2.361329 0.965431 0.000000 4.231787 4.718619 4.986154 1.027203 3.024983 3.804428 3.853256 4.783620 0.000000 4.610664 5.242810 5.250772 1.658887 3.483795 3.371546 3.868190 4.793550 1.014075 0.000000 1.747534 2.311054 2.315540 3.489590 2.682314 2.284308 0.985933 1.559668 3.859550 4.027442 0.000000 4.042252 4.437907 4.888416 1.672890 3.219094 3.548876 3.245340 4.104117 1.034483 1.614902 3.380760 0.000000 2.723325 3.232126 3.228217 1.526486 0.987517 4.145691 4.046030 4.928037 2.553546 3.025069 3.454037 3.044175 0.000000 3.172864 3.439527 3.684333 2.085159 1.559292 5.076495 4.805532 5.650762 3.050756 3.692048 4.150170 3.547758 0.965871 0.000000 2.732150 3.174019 1.747024 5.602466 3.729265 4.726058 4.523367 4.709818 6.430715 6.534167 3.728740 6.442160 4.506071 4.953341 0.000000 3.201921 3.726124 2.277978 5.589346 3.767399 5.012816 5.066665 5.380105 6.468738 6.526804 4.285905 6.632225 4.382257 4.801070 0.966256 0.000000 4.299333 5.183828 4.456353 4.003960 4.228532 0.983574 2.767048 3.321025 4.019107 3.374252 3.186001 3.969829 4.415558 5.377815 5.099938 5.229606 0.000000 5.065926 5.919791 5.177410 4.904265 5.154562 1.549768 3.217782 3.548358 4.818412 4.120367 3.795765 4.681067 5.374667 6.335016 5.689633 5.870318 0.965219 0.000000 5.461032 6.223572 5.942648 3.118937 4.586556 3.066307 4.168117 4.978099 2.586465 1.586584 4.568491 2.893259 4.240883 5.037214 6.973371 6.946728 2.690847 3.186472 0.000000 6.128438 6.929904 6.528617 3.660314 5.124350 3.763423 5.030137 5.838479 3.207457 2.206265 5.373031 3.706477 4.662556 5.425219 7.418528 7.278573 3.191239 3.624665 0.965424 0.000000 4.964416 5.792383 5.341666 3.287556 4.328081 2.197021 3.561401 4.321637 2.987168 2.085574 3.982491 3.158508 4.160681 5.055417 6.247671 6.257526 1.706156 2.240830 0.992768 1.576085 0.000000 6.434626 6.949474 7.129110 4.537355 6.015091 3.996599 4.306402 4.801996 3.669826 3.224789 5.062082 3.174742 5.911969 6.589126 8.430054 8.689360 4.120787 4.210821 2.817946 3.547482 3.149650 0.000000 7.158139 7.627639 7.898534 4.937710 6.602747 4.912321 5.170890 5.686043 3.974012 3.599284 5.876677 3.555176 6.400058 6.993258 9.253904 9.483338 4.997865 5.112372 3.306892 3.900129 3.843998 0.965304 0.000000 6.132467 6.742243 6.768203 3.997603 5.545180 3.584797 4.212104 4.839261 3.161979 2.511098 4.881107 2.913013 5.351394 6.072428 7.991492 8.156049 3.536672 3.725620 1.864422 2.569864 2.305497 0.977867 1.542785 0.000000 4.284714 4.546867 5.163681 3.066965 4.061092 3.536518 2.753119 3.358584 2.547845 2.877060 3.172694 1.521713 4.198371 4.709709 6.752885 7.138083 4.182806 4.679563 3.660118 4.595755 3.734934 2.779055 3.270805 2.967641 0.000000 3.614364 3.944284 4.429484 3.160144 3.701756 2.791160 1.780829 2.385445 2.889737 3.101246 2.282901 1.967944 4.032795 4.651579 5.956605 6.404540 3.574375 4.059364 3.716178 4.671321 3.526331 3.156742 3.849011 3.256162 0.984105 0.000000 5.043152 5.404053 5.857173 3.538192 4.763208 3.548042 3.150303 3.701944 2.820499 2.850999 3.766213 1.935093 4.811885 5.397581 7.349801 7.703525 4.049457 4.404966 3.260194 4.185895 3.417700 1.814852 2.344058 2.154079 0.983770 1.559194 0.000000 3.226653 3.407785 2.279417 6.315009 4.335988 5.600617 5.208804 5.304605 7.172491 7.358265 4.371788 7.149220 5.142004 5.455411 0.966284 1.530214 6.029431 6.599641 7.881170 8.346532 7.174953 9.241490 10.057623 8.845749 7.404653 6.613431 8.063833 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:2.5613,.4371,-.8578;2.9198,.8786,-1.6384;3.3258,-.0081,-.4208;-.2445,1.9504,.5487;1.7623,1.5499,.2124;-.0344,-1.7883,.3021;.4372,-1.2088,-1.3221;.663,-1.9058,-1.9508;-1.2468,1.8172,.3675;-1.6019,1.1128,1.0049;1.2514,-.6634,-1.2142;-1.3567,1.3882,-.5674;1.2458,2.1189,.8326;1.5388,3.0244,.6678;4.5987,-.8627,.4167;4.7092,-.5225,1.3143;-.3078,-1.9957,1.2239;-.6594,-2.894,1.1902;-2.2166,-.1644,1.7175;-2.4318,-.0925,2.6559;-1.5305,-.8763,1.6276;-3.7704,-.6741,-.5774;-4.5696,-.1334,-.6058;-3.3844,-.5121,.3063;-1.6124,.5609,-1.8187;-.8965,-.1113,-1.7558;-2.4254,.0906,-1.5259;5.4535,-.7144,-.0088; 1.0295376 0.4241126 0.4031139 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.18D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 565 565 566 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.773988422088 -688.790850826352 -0.016862404264 -688.790915852694 -0.000065026342 -688.790928441024 -0.000012588330 -688.790935061025 -0.000006620000 -688.790935113965 -0.000000052940 -688.790935143887 -0.000000029923 -688.790935143976 -0.000000000089 -688.790935144068 -0.000000000092 -688.790935144 9 6.862931141683e+02 -2.808677770768e+03 8.367356835599e+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. PT1288.200S Tue Aug 1 12:41:12 2023 -19.17470 -19.14210 -19.13998 -19.13793 -19.13766 -19.13435 -19.12851 -19.12838 -19.12656 -1.07946 -1.03627 -1.03127 -1.02677 -1.02455 -1.01847 -1.01414 -1.00676 -1.00443 -0.57865 -0.56458 -0.55056 -0.54829 -0.54522 -0.54212 -0.54136 -0.53515 -0.53383 -0.53032 -0.44672 -0.43922 -0.43008 -0.42171 -0.40890 -0.40212 -0.40030 -0.39306 -0.38062 -0.34340 -0.34012 -0.33965 -0.33493 -0.33374 -0.33245 -0.32776 -0.32495 -0.00141 0.02235 0.04471 0.04764 0.05194 0.07450 0.08057 0.09259 0.09937 0.10403 0.11612 0.12212 0.12814 0.13102 0.13574 0.14362 0.14684 0.15683 0.15963 0.16694 0.17102 0.17440 0.18595 0.19046 0.19317 0.20127 0.20578 0.21139 0.21417 0.22658 0.23021 0.24241 0.24326 0.24818 0.25171 0.25751 0.26723 0.27156 0.27550 0.27992 0.28079 0.28774 0.29517 0.30243 0.30472 0.31321 0.31729 0.34386 0.35147 0.37064 0.38481 0.42222 0.44225 0.44985 0.45071 0.47324 0.47888 0.48280 0.48999 0.49370 0.50055 0.50951 0.51779 0.52334 0.52952 0.54095 0.54533 0.55404 0.55801 0.56577 0.57129 0.57665 0.58999 0.59901 0.61702 0.62607 0.63323 0.63863 0.64938 0.65245 0.66974 0.68329 0.69806 0.70662 0.71758 0.73173 0.74909 0.75398 0.76348 0.77176 0.79971 0.80489 0.81245 0.82024 0.82557 0.83294 0.83953 0.84453 0.84893 0.86059 0.86551 0.87542 0.87830 0.88821 0.90799 0.91327 0.92091 0.92900 0.93353 0.93488 0.94581 0.94812 0.95698 0.95870 0.96976 0.97853 0.98626 0.99705 0.99970 1.00614 1.01549 1.03239 1.03455 1.04135 1.05818 1.06164 1.06305 1.07083 1.08053 1.09472 1.09936 1.10837 1.12154 1.12322 1.12628 1.13410 1.13856 1.14175 1.15698 1.16053 1.17713 1.18047 1.19175 1.20140 1.21403 1.22131 1.23068 1.24285 1.24671 1.25785 1.27237 1.28590 1.29122 1.29355 1.30667 1.31704 1.33853 1.34504 1.36321 1.36952 1.37885 1.38966 1.39525 1.41347 1.42980 1.43988 1.44830 1.46017 1.47336 1.50984 1.52571 1.52873 1.54963 1.55879 1.56077 1.57583 1.58422 1.58830 1.59982 1.61002 1.61541 1.62764 1.63970 1.65240 1.65825 1.69132 1.70893 1.72867 1.74454 1.76315 1.77043 1.79655 1.82244 1.83259 1.87870 1.89139 1.93150 1.94318 1.97688 2.02775 2.07286 2.14767 2.17635 2.20444 2.20784 2.21983 2.23308 2.24715 2.27105 2.28301 2.31098 2.41919 2.68039 2.68888 2.70091 2.71039 2.73048 2.74751 2.77038 2.78029 2.79723 2.80593 2.82633 2.84389 2.85897 2.87822 2.89679 2.93150 2.94978 2.97782 3.02193 3.08499 3.11330 3.12647 3.13599 3.14972 3.15531 3.16398 3.17327 3.19187 3.20508 3.23883 3.26056 3.26163 3.26404 3.28712 3.29874 3.31293 3.31828 3.32489 3.33010 3.33684 3.34331 3.36375 3.36684 3.39171 3.40853 3.41920 3.42861 3.42981 3.43849 3.45558 3.47192 3.47957 3.49066 3.49824 3.50410 3.51486 3.52608 3.54540 3.56209 3.56773 3.58027 3.59654 3.61332 3.61987 3.65932 3.78432 3.79192 3.82436 3.85382 3.86667 3.87590 3.91737 3.92846 3.97605 4.00254 4.01329 4.01711 4.02814 4.03246 4.04002 4.05769 4.07271 4.11180 4.12977 4.13374 4.15532 4.18177 4.19808 4.21639 4.22112 4.23220 4.24841 4.27715 4.29100 4.33412 4.34634 4.35546 4.36679 4.38042 4.38404 4.39662 4.44014 4.55685 4.62502 4.63607 4.63939 4.64092 4.64988 4.65736 4.67846 4.73263 4.75846 4.80696 4.82987 4.84245 4.85815 4.86047 4.86872 4.88793 4.90098 4.93036 5.02422 5.04293 5.06665 5.07304 5.09205 5.10452 5.12673 5.14257 5.15078 5.15998 5.16448 5.18280 5.20891 5.22055 5.22127 5.23432 5.25145 5.26653 5.28211 5.28549 5.29158 5.30688 5.31723 5.32045 5.33151 5.33791 5.35994 5.37725 5.39067 5.39547 5.39981 5.42212 5.42596 5.43102 5.43792 5.45014 5.45290 5.46375 5.47222 5.49161 5.51840 5.55275 5.55976 5.56122 5.56749 5.57392 5.58002 5.58218 5.58668 5.58986 5.60413 5.61141 5.62695 5.63686 5.65270 5.68050 5.68609 5.69822 5.71874 5.72259 5.73202 5.74960 5.76511 5.77559 5.78205 5.84896 5.85045 5.89070 5.91873 5.94977 5.96293 6.72515 6.78411 6.92376 6.92688 6.94108 6.95880 6.96376 6.97878 6.98832 6.98972 6.99713 7.00620 7.00811 7.01295 7.03171 7.06789 7.08916 7.12536 7.16123 14.35413 14.37235 14.37765 14.38235 14.38293 14.38660 14.38909 14.39497 14.40255 14.40299 14.40575 14.40665 14.41725 14.42212 14.42690 14.43086 14.43645 14.44065 14.44674 14.45679 14.45775 14.46396 14.47407 14.48624 14.49221 14.50746 14.51484 14.63832 14.65792 14.66394 14.66952 14.67109 14.67845 14.68070 14.70754 14.84423 14.89654 15.03881 15.04251 15.04772 15.05262 15.05670 15.06527 15.06594 15.07344 49.95602 49.98145 49.99801 50.00435 50.01679 50.03198 50.05522 50.07089 50.09613 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 -0.818472 0.293556 0.522910 0.637008 0.541529 0.485048 -0.790016 0.306228 -0.825647 0.558835 0.512340 0.585638 -0.851679 0.311352 -0.622492 0.302864 -0.795477 0.298778 -0.774031 0.314878 0.504105 -0.734164 0.290198 0.427078 -0.888185 0.459297 0.443524 0.304999 1.00000 6.3738 1.4924 1.0410 6.6285 0.9257 -44.5233 -48.8971 5.7471 -15.6539 2.4843 31.7573 -13.6918 -18.0655 5.7471 -15.6539 2.4843 180.7002 2.2801 24.7827 17.5997 37.3826 21.0666 11.2795 -13.1109 -2.2457 4.1635 -549.2912 -449.3331 -454.7652 -84.1128 3.4988 105.5401 9.6339 -117.7654 24.3984 -522.8717 -321.4039 -179.4861 -25.0320 -38.7720 7.7837 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-140 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF124 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7909351 RMSD=4.340e-09 Dipole=2.1017623,-1.3943528,-0.6627031 Quadrupole=3.3085694,-5.0792532,1.7706838,-9.6433336,-14.8261997,15.6561049 PG=C01 [X(H19O9)] 0 1.6558229954 -1.1721452247 -1.8359538535 0 1.9887628345 -0.8659452764 -2.6892865636 0 1.9239667915 -2.1188044599 -1.7620569717 0 1.40768527 1.2781970034 0.6288573645 0 2.269072944 -0.2209048247 -0.5164276172 0 -1.2730970676 -1.3232028716 0.2698654002 0 -0.999575311 -0.7343796484 -1.3959541607 0 -1.5430023672 -1.1608928512 -2.0703655011 0 0.6373084551 1.9098752942 0.879151872 0 0.0743210476 1.4677430176 1.5974216224 0 -0.0636294333 -0.938303683 -1.6293718609 0 -0.0019315304 1.9841217551 0.06920508 0 2.5354939708 0.3142926584 0.269557777 0 3.3369772701 0.7863347543 0.0093494118 0 2.317375834 -3.8064776083 -1.5405132215 0 2.8815720761 -3.9298045041 -0.765836832 0 -1.3427607075 -1.571066579 1.2191433673 0 -2.2297657715 -1.9371700811 1.3232456083 0 -1.0499539686 0.7853669625 2.4849006093 0 -0.8738364467 0.683331825 3.4286244412 0 -1.1705733806 -0.1254647631 2.1088363797 0 -3.0184403261 2.1892509832 1.0374928548 0 -3.1261504235 3.0959289698 1.3507737806 0 -2.4175058125 1.7663180382 1.682650473 0 -1.1107902122 1.9837716663 -0.9729290095 0 -1.141938413 1.0321987033 -1.2219298939 0 -1.8810576364 2.1124321841 -0.3746499067 0 2.8409200797 -4.14010394 -2.2809855905