Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization basicity/ CONF81 gas 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 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:-1.9427,-1.531,.7584;-2.5493,-1.884,.0649;-2.4084,-1.6231,1.5943;1.218,1.131,1.8434;.0102,1.4933,-2.9318;-.2772,-2.0176,.7261;1.4857,-.9886,-1.8042;1.2664,-1.4499,-.9774;.6947,1.9514,1.5424;-.1887,1.6344,1.0858;2.4406,-1.022,-1.8926;1.2262,2.4446,.8165;.2957,1.3447,-2.0269;.7653,.4701,-2.0111;1.9384,-.1766,2.1508;2.1609,-.3917,3.059;.6974,-2.1394,.6842;.8687,-3.0785,.792;-1.2923,1.1806,.2451;-1.5949,.2701,.4075;-.955,1.2194,-.6707;-3.6081,-2.4128,-1.1254;-4.3992,-1.9296,-1.3743;-3.7584,-3.3279,-1.3721;1.8489,2.9761,-.454;1.8409,3.9242,-.6059;1.3732,2.5469,-1.1934;1.5526,-.9698,1.7306; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228765/Gau-9947.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228765/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF81 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 17 10 12 19 25 14 21 27 16 28 18 28 20 21 23 24 26 27 0.9866 0.9613 1.7354 1.8676 1.6785 1.0186 1.5242 0.9604 0.983 0.9718 0.9595 1.64 1.8868 1.0437 1.026 1.4597 1.5114 0.9928 1.8491 1.8169 0.9595 0.977 0.9607 1.7873 0.9732 0.9766 0.9599 0.9596 0.9602 0.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 6 6 6 8 8 18 10 10 20 13 2 2 23 12 12 26 13 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 27 3 6 20 6 20 20 11 14 14 10 12 12 14 21 27 21 27 27 16 28 28 8 18 28 18 28 28 20 21 21 19 23 24 24 26 27 27 25 106.2057 118.466 109.1155 117.0145 110.2425 95.0584 106.6429 115.4923 117.1661 108.6355 109.2751 105.9629 106.974 120.0268 120.4046 104.3913 107.1669 96.2864 119.531 115.0305 108.4593 106.9322 107.0454 111.6189 113.7156 97.5929 119.2535 115.4543 105.4658 107.5181 157.5112 123.0348 125.5649 106.5141 118.4739 106.3054 108.0323 157.7146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 1 7 9 9 7 1 15 1 9 1 7 9 9 7 1 15 2 4 6 8 10 12 14 20 28 2 4 6 8 10 12 14 20 28 22 15 17 17 19 25 13 19 17 22 15 17 17 19 25 13 19 17 5 1 4 9 7 7 1 7 5 5 1 4 9 7 7 1 7 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.6432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.9945 171.7604 173.2681 172.1055 169.718 174.4834 174.6346 166.6795 182.2759 175.6795 184.3427 175.9324 185.4155 173.2078 176.2693 185.1481 182.7338 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 20 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 12 12 4 4 12 12 4 4 10 10 5 14 27 5 14 21 4 4 4 16 16 16 10 20 12 26 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 13 13 13 13 13 13 15 15 15 15 15 15 19 19 25 25 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 21 21 21 27 27 27 17 17 17 17 17 17 21 21 27 27 8 18 28 8 18 28 8 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 21 27 5 21 27 6 18 28 6 18 28 16 28 16 28 20 21 20 21 26 27 26 27 19 19 19 25 25 25 6 8 18 6 8 18 13 13 13 13 60.0315 -63.4943 162.7354 -167.4169 69.0574 -64.7129 -53.2581 -176.7838 49.4458 -167.9811 -53.3279 74.1668 -171.18 -46.1402 68.513 70.2577 -81.7589 -154.5056 53.4778 -47.8381 160.1453 -141.0826 -13.1909 86.6324 93.3254 -138.7829 -38.9596 176.5346 -65.2786 61.9913 45.7988 163.9856 -68.7446 -119.4303 12.0799 127.4109 -101.0789 22.312 -94.2378 137.1157 20.5659 -146.9849 93.4365 99.4304 -20.1482 -168.506 71.7306 -37.8314 168.421 -69.198 38.0036 -42.4592 67.1884 -170.4608 94.4915 -155.8608 -33.5101 14.8244 -108.8835 -15.2519 -143.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 599.2785343475 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= 2.34D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 25 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00108 0.00140 0.00208 0.00266 0.00343 0.00370 0.00451 0.00486 0.00502 0.00674 0.00688 0.01003 0.01156 0.01198 0.01377 0.01794 0.01804 0.01929 0.02182 0.02546 0.02846 0.02883 0.03166 0.03537 0.03817 0.03938 0.04163 0.04611 0.05075 0.05260 0.05454 0.05586 0.05723 0.05851 0.06102 0.06274 0.06569 0.06708 0.06943 0.07275 0.07579 0.07782 0.07918 0.08443 0.08853 0.08990 0.10043 0.10642 0.10755 0.11337 0.11726 0.12148 0.12413 0.13212 0.14768 0.15697 0.15892 0.17226 0.35794 0.40529 0.42796 0.47445 0.48791 0.49103 0.50045 0.50400 0.50688 0.51346 0.52765 0.55193 0.55275 0.55467 0.55491 0.55532 0.55582 0.55755 0.58812 -2.38560471e-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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.86342 1.82308 3.35495 3.50932 3.25252 1.91060 2.95709 1.82067 1.86027 1.84242 1.81842 3.19231 3.54067 1.96720 1.92339 2.79235 2.92454 1.87100 3.48978 3.47452 1.81800 1.84861 1.82196 3.43468 1.84410 1.84914 1.82068 1.82035 1.81853 1.85033 1.84770 2.05669 1.93605 2.03003 1.95246 1.63568 1.87296 2.11369 2.14237 1.88064 1.92384 1.84382 1.87249 2.11450 2.12367 1.78299 1.84612 1.68258 2.18957 2.06207 1.90223 1.90559 1.86103 1.95649 2.00172 1.65080 2.08027 2.06923 1.87553 1.88952 2.74832 2.18146 2.22165 1.85973 2.19651 1.92206 1.90263 2.69447 3.11644 2.99956 2.98264 3.02049 3.00964 2.95049 2.99397 3.05388 2.87276 3.17334 3.08254 3.21896 3.03439 3.24325 2.99264 3.01714 3.26546 3.21491 1.15616 -1.04390 2.90278 -2.84563 1.23750 -1.09901 -0.83978 -3.03984 0.90684 -2.96212 -0.87555 1.22922 -2.96739 -0.84874 1.23783 1.31020 -1.59311 -2.64809 0.73178 -0.80069 2.57919 -2.36746 -0.13626 1.57588 1.46886 -2.58312 -0.87098 -3.03405 -0.94807 1.25108 0.67785 2.76382 -1.32021 -2.30939 0.22480 2.01129 -1.73771 0.42740 -1.68269 2.44253 0.33244 -2.31201 1.68126 2.00965 -0.28026 -2.94557 1.25999 -0.61972 3.03881 -1.10653 0.71894 -0.79129 1.14195 -3.02430 1.86215 -2.48780 -0.37086 0.22449 -2.02980 -0.35945 -2.83462 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 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 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0.00000 0.00001 0.00001 -0.00003 -0.00005 -0.00000 0.00001 0.00002 0.00003 0.00000 -0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00012 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00005 0.00001 0.00004 0.00002 -0.00005 -0.00003 -0.00005 -0.00009 -0.00002 -0.00009 -0.00002 0.00003 0.00007 0.00000 -0.00002 -0.00014 0.00002 -0.00009 -0.00013 -0.00005 0.00006 0.00007 0.00003 -0.00006 -0.00032 0.00019 -0.00001 -0.00000 0.00002 0.00002 -0.00003 -0.00009 0.00002 -0.00007 0.00005 -0.00002 -0.00007 -0.00016 0.00012 0.00008 0.00005 -0.00005 -0.00001 0.00008 0.00004 0.00008 0.00001 -0.00003 -0.00008 0.00005 -0.00004 0.00001 -0.00010 -0.00003 -0.00012 0.00019 0.00019 -0.00011 0.00019 0.00019 -0.00011 0.00020 0.00020 -0.00010 0.00002 0.00005 -0.00003 0.00000 -0.00006 -0.00003 -0.00033 0.00018 -0.00022 0.00029 -0.00037 0.00014 0.00023 0.00036 0.00035 0.00061 0.00074 0.00073 -0.00079 -0.00070 -0.00072 -0.00046 -0.00037 -0.00039 0.00022 -0.00031 0.00028 -0.00025 0.00012 0.00012 -0.00000 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1.87255 2.11461 2.12367 1.78299 1.84590 1.68259 2.18942 2.06189 1.90216 1.90567 1.86109 1.95660 2.00165 1.65035 2.08050 2.06930 1.87556 1.88953 2.74832 2.18147 2.22159 1.85973 2.19645 1.92209 1.90261 2.69444 3.11632 2.99968 2.98264 3.02058 3.00957 2.95045 2.99392 3.05395 2.87295 3.17323 3.08258 3.21891 3.03450 3.24320 2.99270 3.01715 3.26540 3.21472 1.15628 -1.04379 2.90246 -2.84545 1.23766 -1.09927 -0.83959 -3.03967 0.90659 -2.96215 -0.87545 1.22917 -2.96731 -0.84885 1.23785 1.31004 -1.59304 -2.64815 0.73196 -0.80093 2.57917 -2.36720 -0.13587 1.57625 1.46949 -2.58236 -0.87025 -3.03475 -0.94867 1.25039 0.67751 2.76359 -1.32053 -2.30908 0.22428 2.01173 -1.73810 0.42771 -1.68245 2.44253 0.33238 -2.31217 1.68114 2.00967 -0.28022 -2.94570 1.25974 -0.61975 3.03896 -1.10651 0.71893 -0.79084 1.14235 -3.02428 1.86194 -2.48806 -0.37151 0.22464 -2.02977 -0.35955 -2.83464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001639 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.192669e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 17 10 12 19 25 14 21 27 16 28 18 28 20 21 23 24 26 27 0.9861 0.9647 1.7754 1.8571 1.7212 1.011 1.5648 0.9635 0.9844 0.975 0.9623 1.6893 1.8736 1.041 1.0178 1.4776 1.5476 0.9901 1.8467 1.8386 0.962 0.9782 0.9641 1.8176 0.9759 0.9785 0.9635 0.9633 0.9623 0.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 6 6 6 8 8 18 10 10 20 13 2 2 23 12 12 26 13 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 27 3 6 20 6 20 20 11 14 14 10 12 12 14 21 27 21 27 27 16 28 28 8 18 28 18 28 28 20 21 21 19 23 24 24 26 27 27 25 105.8655 117.8398 110.9274 116.3119 111.8679 93.7174 107.3125 121.1053 122.7485 107.7529 110.2278 105.6428 107.2859 121.1522 121.6772 102.1579 105.7749 96.4049 125.4532 118.148 108.9896 109.1823 106.6292 112.0986 114.6899 94.584 119.1909 118.5583 107.4601 108.2616 157.467 124.9886 127.2913 106.5544 125.8509 110.126 109.0129 154.3816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 1 7 9 9 7 1 15 1 9 1 7 9 9 7 1 2 4 6 8 10 12 14 20 28 2 4 6 8 10 12 14 20 22 15 17 17 19 25 13 19 17 22 15 17 17 19 25 13 19 5 1 4 9 7 7 1 7 5 5 1 4 9 7 7 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.5591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.862 170.8928 173.0614 172.4399 169.0506 171.5421 174.9746 164.597 181.8192 176.6165 184.4326 173.8576 185.8247 171.4654 172.8693 187.0969 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 20 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 12 12 4 4 12 12 4 4 10 10 5 14 27 5 14 21 4 4 4 16 16 16 10 20 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 19 19 25 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 21 21 21 27 27 27 17 17 17 17 17 17 21 21 27 8 18 28 8 18 28 8 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 21 27 5 21 27 6 18 28 6 18 28 16 28 16 28 20 21 20 21 26 27 26 27 19 19 19 25 25 25 6 8 18 6 8 18 13 13 13 66.2431 -59.811 166.3169 -163.0425 70.9033 -62.9687 -48.1159 -174.1701 51.9579 -169.7171 -50.1652 70.4292 -170.019 -48.6295 70.9224 75.069 -91.2785 -151.7244 41.9281 -45.876 147.7765 -135.6454 -7.8071 90.2915 84.1596 -148.0021 -49.9034 -173.8381 -54.3206 71.6816 38.838 158.3555 -75.6423 -132.3183 12.8798 115.2383 -99.5636 24.4884 -96.4112 139.9468 19.0472 -132.4685 96.3293 115.1442 -16.058 -168.7688 72.1923 -35.5074 174.111 -63.3997 41.1923 -45.3375 65.4289 -173.2795 106.6932 -142.5404 -21.2488 12.8626 -116.2989 -20.5951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 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3.70366 3.72140 3.74747 3.76276 3.77059 3.78195 3.78306 3.78642 3.79334 3.81485 4.79363 4.82210 4.83379 4.85653 4.86158 4.88767 4.89537 4.90018 4.98793 5.19080 5.21630 5.22002 5.25068 5.29275 5.30833 5.33581 5.36616 5.48238 5.52052 5.52693 5.53408 5.53935 5.56378 5.58012 5.60257 5.65449 5.68882 49.71353 49.72846 49.74781 49.76330 49.76736 49.78076 49.78260 49.79869 49.82023 1-A. -4.8834 0.6319 0.6850 4.9716 -4.9090 -26.5061 -50.1123 -3.3304 3.0298 0.7948 22.2668 0.6697 -22.9365 -3.3304 3.0298 0.7948 -163.8784 16.9067 31.0267 5.7112 -61.6607 -30.3800 -6.6356 13.9182 5.3119 -10.3079 -553.0614 -447.2457 -526.7362 100.5919 -33.2391 14.8353 -22.6290 70.7515 14.6293 -233.6705 -339.9092 -197.2959 55.9916 -6.6455 -28.2603 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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3.579085 4.067942 2.951911 2.953429 3.915959 2.096808 1.838637 2.313150 4.515554 5.381566 5.234759 6.129075 3.331582 4.122835 2.747447 7.202002 7.465764 7.914672 0.979150 1.580743 0.000000 3.729261 4.581102 4.054847 2.202254 5.638317 2.370399 3.476881 2.712631 3.107155 3.213784 3.768144 3.625581 4.740893 4.220241 0.978244 1.579544 1.817556 2.437709 3.855120 3.663779 4.150686 6.172531 6.903925 6.657106 4.637517 5.551423 4.756639 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.52D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 -1.92129549e+00 2.48617427e-01 2.69512981e-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 0.002354366 0.002502649 -0.000894661 -0.000896895 -0.000654327 -0.000362524 -0.001663191 -0.000719895 0.002817691 -0.001029495 0.001891476 -0.000715977 -0.001034807 0.000664750 -0.003130499 -0.002283833 -0.000730723 0.000269345 -0.001803235 0.001351839 -0.000544575 -0.000299089 -0.002376601 0.003023280 0.000679855 0.000699675 0.000606958 0.002024460 0.000524785 0.001332840 0.003759811 -0.000832723 -0.000968372 -0.000914485 -0.000980492 0.001777208 -0.000478610 0.001876240 0.003087045 0.000133977 -0.000851393 -0.001064832 -0.000059199 0.001678465 -0.000610336 0.001725997 -0.001120065 0.003053845 0.002052114 0.003502413 -0.001488248 0.000556835 -0.003384174 0.000405462 -0.000909663 0.000875332 0.000480774 -0.001539904 -0.002387463 -0.000080805 0.000541464 -0.000076158 -0.002326912 0.002318779 0.001200335 0.001446631 -0.003115672 0.002121051 -0.001376691 -0.000323989 -0.003888411 -0.001368929 0.000258870 -0.000679181 0.001187466 0.001345366 0.003189246 -0.001021053 -0.001019360 -0.000596511 -0.002479543 -0.000380467 -0.002800138 -0.001054589 0.003888411 0.001717507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.660056834485 -688.660057094113 -0.000000259628 -688.660057094060 0.000000000053 -688.660057097665 -0.000000003605 -688.660057097756 -0.000000000091 -688.660057097751 0.000000000005 -688.660057098 6 6.864539392288e+02 -2.805324394722e+03 8.356173292211e+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) PT9378S Tue Aug 1 12:12:28 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 -0.786685 0.492364 0.302844 0.475572 0.320417 0.405760 -0.644316 0.374135 -0.601128 0.436821 0.289303 0.452861 -0.765664 0.452473 -0.673919 0.321497 -0.709928 0.317425 -0.648880 0.401520 0.342850 -0.617393 0.307415 0.313186 -0.630983 0.309972 0.370234 0.392248 1.00000 -19.30065 -19.28028 -19.27988 -19.27935 -19.26716 -19.26241 -19.26185 -19.25535 -19.25371 -1.20905 -1.17691 -1.16899 -1.16092 -1.15782 -1.15178 -1.14885 -1.14167 -1.13473 -0.71481 -0.70016 -0.69378 -0.69099 -0.68864 -0.68578 -0.68396 -0.67358 -0.67031 -0.66829 -0.58209 -0.57970 -0.55926 -0.55343 -0.53715 -0.52677 -0.52225 -0.51598 -0.50312 -0.47725 -0.47658 -0.47055 -0.46510 -0.46282 -0.45753 -0.45383 -0.44859 -0.13396 -0.10730 -0.09516 -0.07810 -0.07656 -0.06173 -0.05385 -0.03595 -0.02421 -0.01988 -0.00785 -0.00573 0.00381 0.00948 0.01425 0.01781 0.02371 0.02552 0.03167 0.04515 0.05225 0.05726 0.06282 0.06865 0.07542 0.08245 0.08982 0.09249 0.09955 0.10350 0.10916 0.11622 0.11951 0.12079 0.13318 0.13530 0.13975 0.14265 0.14896 0.15873 0.16128 0.17105 0.17737 0.17849 0.19047 0.19137 0.21577 0.21696 0.22898 0.24149 0.26661 0.31006 0.31658 0.32769 0.33947 0.36637 0.37543 0.37772 0.38936 0.39676 0.40477 0.41623 0.42526 0.42779 0.44427 0.45954 0.46649 0.47315 0.48629 0.49476 0.51626 0.52264 0.53477 0.54366 0.78769 0.79696 0.80730 0.81594 0.82128 0.83114 0.84031 0.84722 0.85991 0.86626 0.87717 0.89352 0.90294 0.91023 0.91881 0.92342 0.92688 0.92716 0.93431 0.94627 0.95180 0.95661 0.96864 0.97591 0.98738 0.99637 1.01712 1.05626 1.08534 1.11203 1.11436 1.12033 1.13904 1.14993 1.15703 1.16796 1.17946 1.19723 1.20374 1.21913 1.23880 1.24578 1.26091 1.26962 1.28385 1.29745 1.31112 1.32150 1.32947 1.34224 1.36704 1.39090 1.39941 1.41764 1.42512 1.43050 1.44051 1.44818 1.46077 1.47198 1.50870 1.52668 1.53773 1.55987 1.57506 1.59272 1.60398 1.62898 1.64842 1.68765 1.70283 1.76786 1.78098 1.83815 1.87747 1.89196 1.89781 1.90567 1.90838 1.91466 1.94142 2.02363 2.09381 2.11358 2.12348 2.14342 2.15723 2.16092 2.18467 2.20804 2.21246 2.22407 2.24168 2.25632 2.33547 2.35102 2.35621 2.40621 2.41503 2.42476 2.43582 2.49417 2.52999 2.54815 2.56629 2.58465 2.59928 2.61913 2.66250 2.67887 2.70664 2.72364 2.93294 2.94495 2.95792 2.96654 2.98246 2.98656 2.99257 2.99796 3.00265 3.00720 3.01138 3.02060 3.02883 3.04027 3.07129 3.09344 3.13819 3.14712 3.15278 3.16353 3.16865 3.17341 3.18989 3.19521 3.20064 3.24165 3.47516 3.54440 3.56047 3.56832 3.58036 3.58308 3.59665 3.60926 3.62931 3.69288 3.71881 3.73014 3.75935 3.76890 3.77523 3.77878 3.78208 3.79581 3.81183 4.79173 4.82151 4.82795 4.85106 4.86814 4.88541 4.89680 4.90088 4.97644 5.18255 5.22486 5.22835 5.25463 5.28366 5.31484 5.33264 5.35099 5.47653 5.51195 5.51988 5.52440 5.52845 5.54534 5.58070 5.59595 5.62565 5.65688 49.71303 49.73005 49.74454 49.75825 49.76688 49.77616 49.78143 49.79743 49.81630 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 -0.774823 0.487991 0.301146 0.481809 0.323031 0.394349 -0.665971 0.379991 -0.586647 0.440286 0.295917 0.455798 -0.747580 0.439092 -0.691350 0.335312 -0.696924 0.316197 -0.672953 0.406688 0.351973 -0.624372 0.308994 0.312564 -0.647875 0.326632 0.366143 0.384582 1.00000 -1.71165915e+00 2.08036802e-01 6.02930563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3506 0.5288 1.5325 4.6428 -1.8728 -25.1264 -49.2365 -1.5135 2.0726 0.6111 23.5391 0.2855 -23.8246 -1.5135 2.0726 0.6111 -143.8181 17.2061 35.5102 5.1372 -67.2501 -18.6134 -8.8018 13.7825 11.5635 -9.7552 -534.1113 -446.3592 -489.5595 122.5413 -62.8690 35.1589 -17.0901 67.8068 14.5427 -220.7393 -348.9592 -200.0677 41.2899 0.7693 -25.9304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6600571 4.153E-9 6.284E-6 3.2076713,3.7328439,-6.9405152,14.1605502,6.4914547,-5.9181934 C01 [X(H19O9)] -0.7637773 -1.6209096 -0.3547928 0.000014710 -0.000000063 0.000002734 -0.000010048 0.000002560 -0.000007198 -0.000005053 -0.000001653 0.000004805 0.000004273 0.000001142 -0.000006922 -0.000000999 0.000003301 -0.000007135 -0.000006696 -0.000006667 -0.000003604 0.000001220 0.000002380 -0.000010304 -0.000000309 -0.000004130 0.000016353 -0.000007649 0.000014098 0.000017169 -0.000008162 -0.000003422 -0.000006542 0.000005057 -0.000001585 -0.000000260 0.000002305 -0.000005678 -0.000000116 -0.000004641 0.000006309 -0.000001947 0.000007411 0.000000797 0.000002971 0.000010291 0.000000167 -0.000002747 0.000000172 0.000000751 0.000008017 0.000003943 0.000008772 0.000002095 -0.000002464 -0.000006048 -0.000000421 0.000009594 0.000000322 0.000004951 -0.000003187 -0.000000988 -0.000005724 -0.000008282 -0.000002532 0.000002741 0.000009474 0.000002341 0.000007865 -0.000005472 0.000001168 -0.000005063 -0.000002630 -0.000005923 -0.000005968 0.000011282 0.000002184 -0.000003992 0.000001883 0.000004137 0.000000132 -0.000012029 -0.000007166 0.000007028 -0.000003996 -0.000004574 -0.000008918 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:-2.0041,-1.5244,.7693;-2.617,-1.901,.0949;-2.4593,-1.6088,1.6157;1.2417,1.1657,1.8698;-.0365,1.5329,-2.9913;-.3079,-2.0475,.7323;1.5465,-.8978,-1.6918;1.318,-1.4051,-.8911;.7167,1.9721,1.5593;-.1485,1.6277,1.094;2.4809,-1.0458,-1.8676;1.2341,2.4734,.8403;.2657,1.4093,-2.0849;.7672,.5562,-2.0557;1.9119,-.2084,2.2035;2.3052,-.4468,3.0484;.668,-2.1694,.6912;.8317,-3.1156,.7783;-1.2442,1.143,.2292;-1.5933,.244,.3782;-.9351,1.2022,-.6973;-3.7053,-2.4939,-1.0995;-4.4842,-2.0252,-1.4185;-3.7721,-3.3955,-1.4321;1.8187,3.0239,-.4826;2.0269,3.9453,-.6665;1.3361,2.6473,-1.2468;1.5481,-1.0134,1.7832; Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization basicity/ CONF81 gas 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:-2.0041,-1.5244,.7693;-2.617,-1.901,.0949;-2.4593,-1.6088,1.6157;1.2417,1.1657,1.8698;-.0365,1.5329,-2.9913;-.3079,-2.0475,.7323;1.5465,-.8978,-1.6918;1.318,-1.4051,-.8911;.7167,1.9721,1.5593;-.1485,1.6277,1.094;2.4809,-1.0458,-1.8676;1.2341,2.4734,.8403;.2657,1.4093,-2.0849;.7672,.5562,-2.0557;1.9119,-.2084,2.2035;2.3052,-.4468,3.0484;.668,-2.1694,.6912;.8317,-3.1156,.7783;-1.2442,1.143,.2292;-1.5933,.244,.3782;-.9351,1.2022,-.6973;-3.7053,-2.4939,-1.0995;-4.4842,-2.0252,-1.4185;-3.7721,-3.3955,-1.4321;1.8187,3.0239,-.4826;2.0269,3.9453,-.6665;1.3361,2.6473,-1.2468;1.5481,-1.0134,1.7832; Optimization basicity/ CONF81 gas 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/gas/CONF81/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 17 10 12 19 25 14 21 27 16 28 18 28 20 21 23 24 26 27 0.9861 0.9647 1.7754 1.8571 1.7212 1.011 1.5648 0.9635 0.9844 0.975 0.9623 1.6893 1.8736 1.041 1.0178 1.4776 1.5476 0.9901 1.8467 1.8386 0.962 0.9782 0.9641 1.8176 0.9759 0.9785 0.9635 0.9633 0.9623 0.9792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 6 6 6 8 8 18 10 10 20 13 2 2 23 12 12 26 13 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 27 3 6 20 6 20 20 11 14 14 10 12 12 14 21 27 21 27 27 16 28 28 8 18 28 18 28 28 20 21 21 19 23 24 24 26 27 27 25 105.8655 117.8398 110.9274 116.3119 111.8679 93.7174 107.3125 121.1053 122.7485 107.7529 110.2278 105.6428 107.2859 121.1522 121.6772 102.1579 105.7749 96.4049 125.4532 118.148 108.9896 109.1823 106.6292 112.0986 114.6899 94.584 119.1909 118.5583 107.4601 108.2616 157.467 124.9886 127.2913 106.5544 125.8509 110.126 109.0129 154.3816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 1 7 9 9 7 1 15 1 9 1 7 9 9 7 1 15 2 4 6 8 10 12 14 20 28 2 4 6 8 10 12 14 20 28 22 15 17 17 19 25 13 19 17 22 15 17 17 19 25 13 19 17 5 1 4 9 7 7 1 7 5 5 1 4 9 7 7 1 7 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.862 170.8928 173.0614 172.4399 169.0506 171.5421 174.9746 164.597 181.8192 176.6165 184.4326 173.8576 185.8247 171.4654 172.8693 187.0969 184.201 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 20 20 20 2 2 3 3 6 6 3 3 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 12 12 4 4 12 12 4 4 10 10 5 14 27 5 14 21 4 4 4 16 16 16 10 20 12 26 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 13 13 13 13 13 13 15 15 15 15 15 15 19 19 25 25 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 21 21 21 27 27 27 17 17 17 17 17 17 21 21 27 27 8 18 28 8 18 28 8 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 21 27 5 21 27 6 18 28 6 18 28 16 28 16 28 20 21 20 21 26 27 26 27 19 19 19 25 25 25 6 8 18 6 8 18 13 13 13 13 66.2431 -59.811 166.3169 -163.0425 70.9033 -62.9687 -48.1159 -174.1701 51.9579 -169.7171 -50.1652 70.4292 -170.019 -48.6295 70.9224 75.069 -91.2785 -151.7244 41.9281 -45.876 147.7765 -135.6454 -7.8071 90.2915 84.1596 -148.0021 -49.9034 -173.8381 -54.3206 71.6816 38.838 158.3555 -75.6423 -132.3183 12.8798 115.2383 -99.5636 24.4884 -96.4112 139.9468 19.0472 -132.4685 96.3293 115.1442 -16.058 -168.7688 72.1923 -35.5074 174.111 -63.3997 41.1923 -45.3375 65.4289 -173.2795 106.6932 -142.5404 -21.2488 12.8626 -116.2989 -20.5951 -162.4116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00024 0.00054 0.00067 0.00070 0.00080 0.00108 0.00120 0.00180 0.00204 0.00218 0.00404 0.00432 0.00453 0.00500 0.00562 0.00603 0.00657 0.00674 0.00821 0.00855 0.00895 0.00958 0.01003 0.01067 0.01179 0.01200 0.01321 0.01371 0.01421 0.01465 0.01494 0.01544 0.01574 0.01666 0.01750 0.01788 0.01825 0.01990 0.02101 0.02195 0.02280 0.02408 0.02468 0.02622 0.03188 0.03286 0.03594 0.03956 0.04692 0.04852 0.05170 0.05840 0.06090 0.06379 0.07410 0.07531 0.07926 0.10354 0.29597 0.35056 0.37338 0.42556 0.43847 0.44984 0.45815 0.46254 0.46797 0.47547 0.48615 0.53070 0.53283 0.53421 0.53549 0.53902 0.53959 0.53978 0.54083 Angle between quadratic step and forces= 78.19 degrees. 1 2 3 0.00148599 0.00000162 0.00000000 0.00000121 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.86342 1.82308 3.35495 3.50932 3.25252 1.91060 2.95709 1.82067 1.86027 1.84242 1.81842 3.19231 3.54067 1.96720 1.92339 2.79235 2.92454 1.87100 3.48978 3.47452 1.81800 1.84861 1.82196 3.43468 1.84410 1.84914 1.82068 1.82035 1.81853 1.85033 1.84770 2.05669 1.93605 2.03003 1.95246 1.63568 1.87296 2.11369 2.14237 1.88064 1.92384 1.84382 1.87249 2.11450 2.12367 1.78299 1.84612 1.68258 2.18957 2.06207 1.90223 1.90559 1.86103 1.95649 2.00172 1.65080 2.08027 2.06923 1.87553 1.88952 2.74832 2.18146 2.22165 1.85973 2.19651 1.92206 1.90263 2.69447 3.11644 2.99956 2.98264 3.02049 3.00964 2.95049 2.99397 3.05388 2.87276 3.17334 3.08254 3.21896 3.03439 3.24325 2.99264 3.01714 3.26546 3.21491 1.15616 -1.04390 2.90278 -2.84563 1.23750 -1.09901 -0.83978 -3.03984 0.90684 -2.96212 -0.87555 1.22922 -2.96739 -0.84874 1.23783 1.31020 -1.59311 -2.64809 0.73178 -0.80069 2.57919 -2.36746 -0.13626 1.57588 1.46886 -2.58312 -0.87098 -3.03405 -0.94807 1.25108 0.67785 2.76382 -1.32021 -2.30939 0.22480 2.01129 -1.73771 0.42740 -1.68269 2.44253 0.33244 -2.31201 1.68126 2.00965 -0.28026 -2.94557 1.25999 -0.61972 3.03881 -1.10653 0.71894 -0.79129 1.14195 -3.02430 1.86215 -2.48780 -0.37086 0.22449 -2.02980 -0.35945 -2.83462 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00011 0.00000 0.00006 0.00012 0.00001 0.00000 0.00002 0.00001 0.00028 -0.00001 0.00000 0.00003 0.00002 0.00006 -0.00000 0.00059 -0.00041 0.00003 0.00003 0.00001 -0.00015 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00012 -0.00012 0.00012 0.00022 -0.00035 -0.00005 0.00015 -0.00014 -0.00004 -0.00021 -0.00003 0.00006 0.00081 0.00006 -0.00025 -0.00085 -0.00007 -0.00120 -0.00085 -0.00017 0.00048 -0.00001 0.00119 0.00013 -0.00214 0.00028 0.00050 0.00030 0.00001 -0.00072 0.00009 -0.00001 -0.00004 -0.00007 -0.00039 -0.00001 0.00030 0.00004 0.00030 -0.00010 0.00012 0.00017 -0.00002 0.00000 -0.00027 -0.00006 -0.00031 0.00009 -0.00013 0.00032 0.00004 -0.00005 -0.00040 -0.00016 -0.00096 0.00046 -0.00002 -0.00138 0.00072 0.00023 -0.00113 0.00079 0.00031 -0.00105 0.00071 0.00142 0.00061 0.00132 0.00059 0.00130 -0.00010 -0.00039 0.00007 -0.00022 -0.00041 -0.00070 0.00156 0.00244 0.00213 0.00191 0.00279 0.00248 -0.00269 -0.00220 -0.00331 -0.00231 -0.00182 -0.00293 0.00209 -0.00245 0.00214 -0.00239 0.00097 0.00032 0.00074 0.00009 -0.00051 0.00009 -0.00036 0.00024 -0.00128 -0.00163 -0.00068 0.00309 0.00245 0.00200 0.00187 0.00171 0.00002 -0.00190 -0.00206 -0.00375 0.00031 -0.00053 -0.00174 -0.00123 0.00002 0.00001 0.00001 -0.00011 0.00000 0.00006 0.00012 0.00001 0.00000 0.00002 0.00001 0.00028 -0.00001 0.00000 0.00003 0.00002 0.00006 -0.00000 0.00059 -0.00041 0.00003 0.00003 0.00001 -0.00015 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00012 -0.00011 0.00012 0.00022 -0.00035 -0.00004 0.00015 -0.00014 -0.00004 -0.00021 -0.00003 0.00006 0.00081 0.00006 -0.00025 -0.00085 -0.00007 -0.00120 -0.00085 -0.00017 0.00048 -0.00001 0.00119 0.00013 -0.00214 0.00028 0.00050 0.00030 0.00001 -0.00072 0.00009 -0.00001 -0.00004 -0.00007 -0.00039 -0.00001 0.00030 0.00004 0.00029 -0.00010 0.00012 0.00017 -0.00002 0.00000 -0.00027 -0.00006 -0.00031 0.00009 -0.00012 0.00032 0.00004 -0.00005 -0.00040 -0.00016 -0.00096 0.00046 -0.00002 -0.00138 0.00072 0.00023 -0.00113 0.00079 0.00031 -0.00105 0.00071 0.00142 0.00061 0.00132 0.00059 0.00130 -0.00010 -0.00039 0.00007 -0.00022 -0.00041 -0.00070 0.00156 0.00244 0.00213 0.00191 0.00279 0.00248 -0.00269 -0.00220 -0.00331 -0.00231 -0.00182 -0.00293 0.00209 -0.00245 0.00214 -0.00239 0.00097 0.00032 0.00074 0.00009 -0.00051 0.00009 -0.00036 0.00024 -0.00128 -0.00163 -0.00068 0.00309 0.00245 0.00200 0.00187 0.00171 0.00002 -0.00190 -0.00207 -0.00375 0.00031 -0.00053 -0.00174 -0.00123 1.86344 1.82309 3.35496 3.50921 3.25252 1.91067 2.95721 1.82068 1.86027 1.84244 1.81843 3.19259 3.54066 1.96721 1.92342 2.79237 2.92460 1.87100 3.49037 3.47411 1.81803 1.84864 1.82197 3.43453 1.84411 1.84910 1.82069 1.82037 1.81854 1.85036 1.84769 2.05681 1.93593 2.03014 1.95269 1.63532 1.87291 2.11383 2.14223 1.88061 1.92363 1.84379 1.87256 2.11531 2.12373 1.78274 1.84527 1.68251 2.18837 2.06122 1.90206 1.90608 1.86102 1.95768 2.00185 1.64866 2.08055 2.06974 1.87583 1.88953 2.74760 2.18155 2.22164 1.85969 2.19644 1.92167 1.90263 2.69477 3.11648 2.99985 2.98254 3.02061 3.00981 2.95047 2.99398 3.05362 2.87270 3.17304 3.08263 3.21883 3.03471 3.24329 2.99259 3.01674 3.26530 3.21395 1.15662 -1.04392 2.90140 -2.84491 1.23773 -1.10014 -0.83899 -3.03953 0.90579 -2.96141 -0.87413 1.22983 -2.96607 -0.84815 1.23913 1.31010 -1.59350 -2.64802 0.73156 -0.80110 2.57849 -2.36590 -0.13382 1.57802 1.47077 -2.58033 -0.86850 -3.03674 -0.95027 1.24777 0.67554 2.76201 -1.32314 -2.30730 0.22235 2.01343 -1.74010 0.42837 -1.68237 2.44327 0.33253 -2.31252 1.68135 2.00929 -0.28002 -2.94685 1.25836 -0.62040 3.04190 -1.10409 0.72094 -0.78942 1.14366 -3.02428 1.86024 -2.48986 -0.37462 0.22481 -2.03033 -0.36119 -2.83584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.008685 0.001486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.806473e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 594.6164034596 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) -0.0233342852 0.000000 0.986079 0.000000 0.964730 1.556659 0.000000 4.356919 5.238757 4.632442 0.000000 5.230742 5.289172 6.079875 5.039778 0.000000 1.775365 2.399871 2.366643 3.744325 5.172818 0.000000 4.365314 4.640351 5.243166 4.127491 3.178547 3.261378 0.000000 3.715811 4.086793 4.537956 3.773295 3.857098 2.385721 0.974968 0.000000 4.500225 5.315919 4.786714 1.011048 4.633456 4.229751 4.415299 4.215650 0.000000 3.672049 4.420778 4.010803 1.657630 4.087975 3.696316 4.124499 3.910068 1.040999 0.000000 5.224664 5.529090 6.070842 4.516037 3.774937 3.942084 0.962266 1.560414 4.895298 4.778272 0.000000 5.145148 5.875499 5.559315 1.664263 4.144935 4.777797 4.227771 4.248206 1.017816 1.640433 4.612137 0.000000 4.680287 4.901000 5.498103 4.080632 0.963458 4.496112 2.667929 3.233137 3.714913 3.213199 3.313919 3.259875 0.000000 4.470984 4.702745 5.345731 4.000824 1.573348 3.963319 1.689297 2.346492 3.882814 3.450724 2.353376 3.504389 0.990092 0.000000 4.373031 5.274627 4.627460 1.564823 5.815005 3.236393 3.972641 3.370672 2.568622 2.974373 4.195038 3.083705 4.869997 4.476103 0.000000 4.992536 5.921648 5.109092 2.262877 6.773610 3.841233 4.821692 4.172897 3.254532 3.760816 4.955457 3.814518 5.827167 5.424371 0.962044 0.000000 2.749981 3.349463 3.308899 3.583523 5.269256 0.984412 2.840320 1.873641 4.231835 3.904723 3.331123 4.679564 4.547128 3.870989 2.771261 3.347266 0.000000 3.251760 3.719654 3.715134 4.437263 6.047517 1.562646 3.395671 2.439106 5.148583 4.853745 3.742212 5.603759 5.384528 4.638705 3.413181 3.800916 0.964141 0.000000 2.825563 3.341917 3.312245 2.978553 3.461590 3.362835 3.955145 3.783200 2.510349 1.477649 4.802492 2.878432 2.775977 3.100229 3.960403 4.803528 3.852577 4.769334 0.000000 1.857052 2.393564 2.390384 3.333387 3.929253 2.651053 3.930241 3.578547 3.117283 2.124717 4.827647 3.630119 3.298653 3.404976 3.977713 4.775486 3.322050 4.162611 0.975857 0.000000 3.275340 3.617488 3.946497 3.365990 2.485845 3.605202 3.399627 3.451363 2.900635 2.002156 4.253513 2.947129 1.846710 2.271733 4.302284 5.220114 3.983240 4.893117 0.978524 1.583746 0.000000 2.706731 1.721160 3.115793 6.832431 5.766665 3.885426 5.520807 5.144115 6.824105 5.869377 6.399675 7.268698 5.654680 5.497362 6.905472 7.584290 4.736837 4.949433 4.587947 3.760336 4.636479 0.000000 3.344917 2.406740 3.671562 7.333567 5.909000 4.697640 6.141269 5.859025 7.203861 6.201204 7.047983 7.618303 5.899350 5.886226 7.571644 8.278959 5.569339 5.854430 4.821831 4.090841 4.851039 0.963461 0.000000 3.387187 2.428855 3.768939 7.539556 6.377645 4.301375 5.881527 5.492041 7.609764 6.689057 6.694017 8.041678 6.309987 6.050582 7.462048 8.105726 5.072078 5.114589 5.454132 4.611933 5.452235 0.963288 1.544362 0.000000 6.071893 6.653100 6.645749 3.052812 3.458131 5.631824 4.112933 4.475888 2.547618 2.881853 4.349630 1.547598 2.754262 3.109677 4.203729 4.975035 5.447288 6.344878 3.664181 4.484527 3.308821 7.832084 8.129988 8.565439 0.000000 6.944578 7.504944 7.495443 3.843868 3.934703 6.581863 4.973693 5.401789 3.250303 3.633583 5.153615 2.250694 3.397714 3.873333 5.050033 5.759247 6.409353 7.305594 4.399465 5.281746 4.037172 8.631821 8.866043 9.386177 0.962326 0.000000 5.711717 6.173613 6.380629 3.452082 2.483813 5.353485 3.579085 4.067942 2.951911 2.953429 3.915959 2.096808 1.838637 2.313150 4.515554 5.381566 5.234759 6.129075 3.331582 4.122835 2.747447 7.202002 7.465764 7.914672 0.979150 1.580743 0.000000 3.729261 4.581102 4.054847 2.202254 5.638317 2.370399 3.476881 2.712631 3.107155 3.213784 3.768144 3.625581 4.740893 4.220241 0.978244 1.579544 1.817556 2.437709 3.855120 3.663779 4.150686 6.172531 6.903925 6.657106 4.637517 5.551423 4.756639 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:-2.3985,.5894,-.8676;-3.1566,.0045,-.6321;-2.7014,1.1285,-1.6081;1.8814,1.3963,-.9871;.7981,-3.1129,.9859;-1.5762,1.4513,.4488;.3186,-.3201,2.4258;-.1267,.4711,2.0705;2.0515,.5654,-1.5375;1.1575,.0354,-1.5968;.8562,-.0356,3.1714;2.7035,-.0492,-1.0546;1.0063,-2.2216,.6853;.761,-1.5999,1.4158;1.4157,2.5726,-.0663;1.6015,3.5048,-.2149;-.9788,1.8458,1.1245;-1.522,2.4303,1.6656;-.0339,-.8308,-1.4804;-.8993,-.4134,-1.3098;.1412,-1.4765,-.7662;-4.449,-1.0681,-.2556;-4.6962,-1.8397,-.7769;-5.1613,-.9244,.3768;3.3825,-1.1405,-.1926;4.1613,-1.6494,-.4385;2.7079,-1.7473,.1755;.5544,2.4885,.3899; 0.8468759 0.4686579 0.4229317 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= 2.52D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660057097761 -688.660057098 1 6.864539367813e+02 -2.805324385502e+03 8.356173224484e+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 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= 3.56D+01 1.44D+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= 1.22D+00 1.95D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.11D-02 1.17D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.98D-05 5.63D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.25D-08 3.34D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.32D-11 4.76D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.08D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.859 -0.517 77.183 -0.604 0.118 69.371 89.587 -0.396 90.445 -1.013 0.425 82.789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3897.700S Tue Aug 1 12:20:38 2023 -19.30065 -19.28028 -19.27988 -19.27935 -19.26716 -19.26241 -19.26185 -19.25535 -19.25371 -1.20905 -1.17691 -1.16899 -1.16092 -1.15782 -1.15178 -1.14885 -1.14167 -1.13473 -0.71481 -0.70016 -0.69378 -0.69099 -0.68864 -0.68578 -0.68396 -0.67358 -0.67031 -0.66829 -0.58209 -0.57970 -0.55926 -0.55343 -0.53715 -0.52677 -0.52225 -0.51598 -0.50312 -0.47725 -0.47658 -0.47055 -0.46510 -0.46282 -0.45753 -0.45383 -0.44859 -0.13396 -0.10730 -0.09516 -0.07810 -0.07656 -0.06173 -0.05385 -0.03595 -0.02421 -0.01988 -0.00785 -0.00573 0.00381 0.00948 0.01425 0.01781 0.02371 0.02552 0.03167 0.04515 0.05225 0.05726 0.06282 0.06865 0.07542 0.08245 0.08982 0.09249 0.09955 0.10350 0.10916 0.11622 0.11951 0.12079 0.13318 0.13530 0.13975 0.14265 0.14896 0.15873 0.16128 0.17105 0.17737 0.17849 0.19047 0.19137 0.21577 0.21696 0.22898 0.24149 0.26661 0.31006 0.31658 0.32769 0.33947 0.36637 0.37543 0.37772 0.38936 0.39676 0.40477 0.41623 0.42526 0.42779 0.44427 0.45954 0.46649 0.47315 0.48629 0.49476 0.51626 0.52264 0.53477 0.54366 0.78769 0.79696 0.80730 0.81594 0.82128 0.83114 0.84031 0.84722 0.85991 0.86626 0.87717 0.89352 0.90294 0.91023 0.91881 0.92342 0.92688 0.92716 0.93431 0.94627 0.95180 0.95661 0.96864 0.97591 0.98738 0.99637 1.01712 1.05626 1.08534 1.11203 1.11436 1.12033 1.13904 1.14993 1.15703 1.16796 1.17946 1.19723 1.20374 1.21913 1.23880 1.24578 1.26091 1.26962 1.28385 1.29745 1.31112 1.32150 1.32948 1.34224 1.36704 1.39090 1.39941 1.41764 1.42512 1.43050 1.44051 1.44818 1.46077 1.47198 1.50870 1.52668 1.53773 1.55987 1.57506 1.59272 1.60398 1.62898 1.64842 1.68765 1.70283 1.76786 1.78098 1.83815 1.87747 1.89196 1.89781 1.90567 1.90838 1.91466 1.94142 2.02363 2.09381 2.11358 2.12348 2.14342 2.15723 2.16092 2.18467 2.20804 2.21246 2.22407 2.24168 2.25632 2.33547 2.35102 2.35621 2.40621 2.41503 2.42476 2.43582 2.49417 2.52999 2.54815 2.56629 2.58465 2.59928 2.61913 2.66250 2.67887 2.70664 2.72364 2.93294 2.94495 2.95792 2.96654 2.98246 2.98656 2.99257 2.99796 3.00265 3.00720 3.01138 3.02060 3.02883 3.04027 3.07129 3.09344 3.13819 3.14712 3.15278 3.16353 3.16865 3.17341 3.18989 3.19521 3.20064 3.24165 3.47516 3.54440 3.56047 3.56832 3.58036 3.58308 3.59665 3.60926 3.62931 3.69288 3.71881 3.73014 3.75935 3.76890 3.77523 3.77878 3.78208 3.79581 3.81183 4.79173 4.82151 4.82795 4.85106 4.86814 4.88541 4.89680 4.90088 4.97644 5.18255 5.22486 5.22835 5.25463 5.28366 5.31484 5.33264 5.35099 5.47653 5.51195 5.51988 5.52440 5.52845 5.54534 5.58070 5.59595 5.62565 5.65688 49.71303 49.73005 49.74454 49.75825 49.76688 49.77616 49.78143 49.79743 49.81630 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 -0.774822 0.487990 0.301146 0.481809 0.323031 0.394349 -0.665971 0.379991 -0.586647 0.440286 0.295917 0.455798 -0.747580 0.439092 -0.691350 0.335312 -0.696924 0.316197 -0.672953 0.406688 0.351973 -0.624372 0.308994 0.312564 -0.647875 0.326632 0.366143 0.384582 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 0.014314 0.009937 0.791246 0.014544 0.028544 0.013622 0.085707 -0.002814 0.044899 1.00000 -1.71165916e+00 2.08036752e-01 6.02930459e-01 8.08588014e+01 -5.17232951e-01 7.71834790e+01 -6.03854210e-01 1.17981124e-01 6.93709937e+01 -1.2444 -0.3980 0.0005 0.0009 0.0012 1.9889 19.7798 27.4838 32.5078 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 19.7777 27.4828 32.5076 43.0661 63.6598 70.7043 79.0259 83.9036 90.2808 95.6743 117.2405 169.2767 174.0018 186.2129 199.2497 203.1387 212.4172 216.9890 233.1799 243.5344 252.0165 297.4833 303.5346 316.7149 322.3785 337.4039 372.8384 386.4338 403.7563 415.3597 433.0920 459.6684 470.5365 499.8693 529.4474 577.1725 626.3984 663.7783 683.4048 716.6611 732.7341 764.7207 815.7499 880.1386 937.6384 949.5165 984.0778 1030.4834 1370.1764 1630.7979 1631.0185 1638.5096 1642.2912 1652.8802 1658.4775 1676.2421 1678.4786 1726.8070 1837.4822 2459.8125 2854.9897 3019.6661 3329.1095 3398.8268 3457.4780 3528.8058 3550.9429 3569.4054 3622.2607 3627.5843 3812.6796 3843.3022 3852.2301 3860.7146 3879.5018 3879.9179 3883.7549 3907.8123 5.1369 4.6209 4.6906 5.2153 5.6694 5.2300 5.2590 5.6961 5.8807 1.0598 5.2983 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0.000002180 -0.000004001 0.000001882 0.000004136 0.000000131 -0.000012021 -0.000007158 0.000007036 -0.000004000 -0.000004584 -0.000008924 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:-2.0041,-1.5244,.7693;-2.617,-1.901,.0949;-2.4593,-1.6088,1.6157;1.2417,1.1657,1.8698;-.0365,1.5329,-2.9913;-.3079,-2.0475,.7323;1.5465,-.8978,-1.6918;1.318,-1.4051,-.8911;.7167,1.9721,1.5593;-.1485,1.6277,1.094;2.4809,-1.0458,-1.8676;1.2341,2.4734,.8403;.2657,1.4093,-2.0849;.7672,.5562,-2.0557;1.9119,-.2084,2.2035;2.3052,-.4468,3.0484;.668,-2.1694,.6912;.8317,-3.1156,.7783;-1.2442,1.143,.2292;-1.5933,.244,.3782;-.9351,1.2022,-.6973;-3.7053,-2.4939,-1.0995;-4.4842,-2.0252,-1.4185;-3.7721,-3.3955,-1.4321;1.8187,3.0239,-.4826;2.0269,3.9453,-.6665;1.3361,2.6473,-1.2468;1.5481,-1.0134,1.7832; 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 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:-2.0041,-1.5244,.7693;-2.617,-1.901,.0949;-2.4593,-1.6088,1.6157;1.2417,1.1657,1.8698;-.0365,1.5329,-2.9913;-.3079,-2.0475,.7323;1.5465,-.8978,-1.6918;1.318,-1.4051,-.8911;.7167,1.9721,1.5593;-.1485,1.6277,1.094;2.4809,-1.0458,-1.8676;1.2341,2.4734,.8403;.2657,1.4093,-2.0849;.7672,.5562,-2.0557;1.9119,-.2084,2.2035;2.3052,-.4468,3.0484;.668,-2.1694,.6912;.8317,-3.1156,.7783;-1.2442,1.143,.2292;-1.5933,.244,.3782;-.9351,1.2022,-.6973;-3.7053,-2.4939,-1.0995;-4.4842,-2.0252,-1.4185;-3.7721,-3.3955,-1.4321;1.8187,3.0239,-.4826;2.0269,3.9453,-.6665;1.3361,2.6473,-1.2468;1.5481,-1.0134,1.7832; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF81 gas 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 45 594.6164034596 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) -0.0233342852 0.000000 0.986079 0.000000 0.964730 1.556659 0.000000 4.356919 5.238757 4.632442 0.000000 5.230742 5.289172 6.079875 5.039778 0.000000 1.775365 2.399871 2.366643 3.744325 5.172818 0.000000 4.365314 4.640351 5.243166 4.127491 3.178547 3.261378 0.000000 3.715811 4.086793 4.537956 3.773295 3.857098 2.385721 0.974968 0.000000 4.500225 5.315919 4.786714 1.011048 4.633456 4.229751 4.415299 4.215650 0.000000 3.672049 4.420778 4.010803 1.657630 4.087975 3.696316 4.124499 3.910068 1.040999 0.000000 5.224664 5.529090 6.070842 4.516037 3.774937 3.942084 0.962266 1.560414 4.895298 4.778272 0.000000 5.145148 5.875499 5.559315 1.664263 4.144935 4.777797 4.227771 4.248206 1.017816 1.640433 4.612137 0.000000 4.680287 4.901000 5.498103 4.080632 0.963458 4.496112 2.667929 3.233137 3.714913 3.213199 3.313919 3.259875 0.000000 4.470984 4.702745 5.345731 4.000824 1.573348 3.963319 1.689297 2.346492 3.882814 3.450724 2.353376 3.504389 0.990092 0.000000 4.373031 5.274627 4.627460 1.564823 5.815005 3.236393 3.972641 3.370672 2.568622 2.974373 4.195038 3.083705 4.869997 4.476103 0.000000 4.992536 5.921648 5.109092 2.262877 6.773610 3.841233 4.821692 4.172897 3.254532 3.760816 4.955457 3.814518 5.827167 5.424371 0.962044 0.000000 2.749981 3.349463 3.308899 3.583523 5.269256 0.984412 2.840320 1.873641 4.231835 3.904723 3.331123 4.679564 4.547128 3.870989 2.771261 3.347266 0.000000 3.251760 3.719654 3.715134 4.437263 6.047517 1.562646 3.395671 2.439106 5.148583 4.853745 3.742212 5.603759 5.384528 4.638705 3.413181 3.800916 0.964141 0.000000 2.825563 3.341917 3.312245 2.978553 3.461590 3.362835 3.955145 3.783200 2.510349 1.477649 4.802492 2.878432 2.775977 3.100229 3.960403 4.803528 3.852577 4.769334 0.000000 1.857052 2.393564 2.390384 3.333387 3.929253 2.651053 3.930241 3.578547 3.117283 2.124717 4.827647 3.630119 3.298653 3.404976 3.977713 4.775486 3.322050 4.162611 0.975857 0.000000 3.275340 3.617488 3.946497 3.365990 2.485845 3.605202 3.399627 3.451363 2.900635 2.002156 4.253513 2.947129 1.846710 2.271733 4.302284 5.220114 3.983240 4.893117 0.978524 1.583746 0.000000 2.706731 1.721160 3.115793 6.832431 5.766665 3.885426 5.520807 5.144115 6.824105 5.869377 6.399675 7.268698 5.654680 5.497362 6.905472 7.584290 4.736837 4.949433 4.587947 3.760336 4.636479 0.000000 3.344917 2.406740 3.671562 7.333567 5.909000 4.697640 6.141269 5.859025 7.203861 6.201204 7.047983 7.618303 5.899350 5.886226 7.571644 8.278959 5.569339 5.854430 4.821831 4.090841 4.851039 0.963461 0.000000 3.387187 2.428855 3.768939 7.539556 6.377645 4.301375 5.881527 5.492041 7.609764 6.689057 6.694017 8.041678 6.309987 6.050582 7.462048 8.105726 5.072078 5.114589 5.454132 4.611933 5.452235 0.963288 1.544362 0.000000 6.071893 6.653100 6.645749 3.052812 3.458131 5.631824 4.112933 4.475888 2.547618 2.881853 4.349630 1.547598 2.754262 3.109677 4.203729 4.975035 5.447288 6.344878 3.664181 4.484527 3.308821 7.832084 8.129988 8.565439 0.000000 6.944578 7.504944 7.495443 3.843868 3.934703 6.581863 4.973693 5.401789 3.250303 3.633583 5.153615 2.250694 3.397714 3.873333 5.050033 5.759247 6.409353 7.305594 4.399465 5.281746 4.037172 8.631821 8.866043 9.386177 0.962326 0.000000 5.711717 6.173613 6.380629 3.452082 2.483813 5.353485 3.579085 4.067942 2.951911 2.953429 3.915959 2.096808 1.838637 2.313150 4.515554 5.381566 5.234759 6.129075 3.331582 4.122835 2.747447 7.202002 7.465764 7.914672 0.979150 1.580743 0.000000 3.729261 4.581102 4.054847 2.202254 5.638317 2.370399 3.476881 2.712631 3.107155 3.213784 3.768144 3.625581 4.740893 4.220241 0.978244 1.579544 1.817556 2.437709 3.855120 3.663779 4.150686 6.172531 6.903925 6.657106 4.637517 5.551423 4.756639 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:-2.3985,.5894,-.8676;-3.1566,.0045,-.6321;-2.7014,1.1285,-1.6081;1.8814,1.3963,-.9871;.7981,-3.1129,.9859;-1.5762,1.4513,.4488;.3186,-.3201,2.4258;-.1267,.4711,2.0705;2.0515,.5654,-1.5375;1.1575,.0354,-1.5968;.8562,-.0356,3.1714;2.7035,-.0492,-1.0546;1.0063,-2.2216,.6853;.761,-1.5999,1.4158;1.4157,2.5726,-.0663;1.6015,3.5048,-.2149;-.9788,1.8458,1.1245;-1.522,2.4303,1.6656;-.0339,-.8308,-1.4804;-.8993,-.4134,-1.3098;.1412,-1.4765,-.7662;-4.449,-1.0681,-.2556;-4.6962,-1.8397,-.7769;-5.1613,-.9244,.3768;3.3825,-1.1405,-.1926;4.1613,-1.6494,-.4385;2.7079,-1.7473,.1755;.5544,2.4885,.3899; 0.8468759 0.4686579 0.4229317 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= 2.52D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660057097764 -688.660057098 1 6.864539404837e+02 -2.805324386226e+03 8.356173194706e+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. PT57.800S Tue Aug 1 12:20:45 2023 -19.30065 -19.28028 -19.27988 -19.27935 -19.26716 -19.26241 -19.26185 -19.25535 -19.25371 -1.20905 -1.17691 -1.16899 -1.16092 -1.15782 -1.15178 -1.14885 -1.14167 -1.13473 -0.71481 -0.70016 -0.69378 -0.69099 -0.68864 -0.68578 -0.68396 -0.67358 -0.67031 -0.66829 -0.58209 -0.57970 -0.55926 -0.55343 -0.53715 -0.52677 -0.52225 -0.51598 -0.50312 -0.47725 -0.47658 -0.47055 -0.46510 -0.46282 -0.45753 -0.45383 -0.44859 -0.13396 -0.10730 -0.09516 -0.07810 -0.07656 -0.06173 -0.05385 -0.03595 -0.02421 -0.01988 -0.00785 -0.00573 0.00381 0.00948 0.01425 0.01781 0.02371 0.02552 0.03167 0.04515 0.05225 0.05726 0.06282 0.06865 0.07542 0.08245 0.08982 0.09249 0.09955 0.10350 0.10916 0.11622 0.11951 0.12079 0.13318 0.13530 0.13975 0.14265 0.14896 0.15873 0.16128 0.17105 0.17737 0.17849 0.19047 0.19137 0.21577 0.21696 0.22898 0.24149 0.26661 0.31006 0.31658 0.32769 0.33947 0.36637 0.37543 0.37772 0.38936 0.39676 0.40477 0.41623 0.42526 0.42779 0.44427 0.45954 0.46649 0.47315 0.48629 0.49476 0.51626 0.52264 0.53477 0.54366 0.78769 0.79696 0.80730 0.81594 0.82128 0.83114 0.84031 0.84722 0.85991 0.86626 0.87717 0.89352 0.90294 0.91023 0.91881 0.92342 0.92688 0.92716 0.93431 0.94627 0.95180 0.95661 0.96864 0.97591 0.98738 0.99637 1.01712 1.05626 1.08534 1.11203 1.11436 1.12033 1.13904 1.14993 1.15703 1.16796 1.17946 1.19723 1.20374 1.21913 1.23880 1.24578 1.26091 1.26962 1.28385 1.29745 1.31112 1.32150 1.32947 1.34224 1.36704 1.39090 1.39941 1.41764 1.42512 1.43050 1.44051 1.44818 1.46077 1.47198 1.50870 1.52668 1.53773 1.55987 1.57506 1.59272 1.60398 1.62898 1.64842 1.68765 1.70283 1.76786 1.78098 1.83815 1.87747 1.89196 1.89781 1.90567 1.90838 1.91466 1.94142 2.02363 2.09381 2.11358 2.12348 2.14342 2.15723 2.16092 2.18467 2.20804 2.21246 2.22407 2.24168 2.25632 2.33547 2.35102 2.35621 2.40621 2.41503 2.42476 2.43582 2.49417 2.52999 2.54815 2.56629 2.58465 2.59928 2.61913 2.66250 2.67887 2.70664 2.72364 2.93294 2.94495 2.95792 2.96654 2.98246 2.98656 2.99257 2.99796 3.00265 3.00720 3.01138 3.02060 3.02883 3.04027 3.07129 3.09344 3.13819 3.14712 3.15278 3.16353 3.16865 3.17341 3.18989 3.19521 3.20064 3.24165 3.47516 3.54440 3.56047 3.56832 3.58036 3.58308 3.59665 3.60926 3.62931 3.69288 3.71881 3.73014 3.75935 3.76890 3.77523 3.77878 3.78208 3.79581 3.81183 4.79173 4.82151 4.82795 4.85106 4.86814 4.88541 4.89680 4.90088 4.97644 5.18255 5.22486 5.22835 5.25463 5.28366 5.31484 5.33264 5.35099 5.47653 5.51195 5.51988 5.52440 5.52845 5.54534 5.58070 5.59595 5.62565 5.65688 49.71303 49.73005 49.74454 49.75825 49.76688 49.77616 49.78143 49.79743 49.81630 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 -0.774823 0.487991 0.301146 0.481809 0.323031 0.394349 -0.665971 0.379991 -0.586647 0.440286 0.295917 0.455798 -0.747580 0.439092 -0.691350 0.335312 -0.696924 0.316197 -0.672953 0.406688 0.351973 -0.624372 0.308994 0.312564 -0.647875 0.326632 0.366143 0.384582 1.00000 -4.3506 0.5288 1.5325 4.6428 -1.8728 -25.1264 -49.2365 -1.5135 2.0726 0.6111 23.5391 0.2855 -23.8246 -1.5135 2.0726 0.6111 -143.8181 17.2060 35.5102 5.1372 -67.2501 -18.6134 -8.8018 13.7825 11.5635 -9.7552 -534.1113 -446.3592 -489.5595 122.5413 -62.8690 35.1589 -17.0901 67.8068 14.5427 -220.7393 -348.9592 -200.0677 41.2899 0.7693 -25.9304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF81 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6600571 RMSD=1.194e-09 Dipole=-0.7637772,-1.6209096,-0.3547928 Quadrupole=3.2076715,3.7328437,-6.9405153,14.1605499,6.4914547,-5.9181933 PG=C01 [X(H19O9)] 0 -2.0040947396 -1.5243642199 0.7692843739 0 -2.6169841314 -1.9010156465 0.094857396 0 -2.4592582653 -1.608809538 1.6156881377 0 1.2416629231 1.1657397435 1.8698023741 0 -0.0365189073 1.5329129827 -2.9913490845 0 -0.3079473373 -2.0474642434 0.7322615228 0 1.5464672506 -0.8978226211 -1.6917963893 0 1.317950522 -1.4050750199 -0.8911481019 0 0.716674094 1.9720993931 1.5593351796 0 -0.1484798529 1.6276509435 1.0939937723 0 2.4808970616 -1.045820513 -1.8675619141 0 1.2340701608 2.473359562 0.8403151964 0 0.2657187103 1.4093375771 -2.0849096528 0 0.7672422266 0.5561631343 -2.0557460854 0 1.9118607093 -0.2083706539 2.2034594918 0 2.3051831673 -0.4468333992 3.0484219915 0 0.6680140145 -2.1694482288 0.6912068921 0 0.8317223179 -3.1155923438 0.7782679781 0 -1.2442381254 1.1429827843 0.2292062101 0 -1.5932977206 0.2439580992 0.3782301038 0 -0.9351306703 1.202215131 -0.697321854 0 -3.7052886657 -2.493921947 -1.0994825772 0 -4.4842472654 -2.0252031762 -1.4185172394 0 -3.7720535711 -3.3954762717 -1.4321462548 0 1.8187077032 3.0239109989 -0.4826181424 0 2.0268607332 3.9452812962 -0.6665202336 0 1.3360882462 2.6472510961 -1.2467784585 0 1.5481319965 -1.0133636902 1.7831643734 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 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:-2.0041,-1.5244,.7693;-2.617,-1.901,.0949;-2.4593,-1.6088,1.6157;1.2417,1.1657,1.8698;-.0365,1.5329,-2.9913;-.3079,-2.0475,.7323;1.5465,-.8978,-1.6918;1.318,-1.4051,-.8911;.7167,1.9721,1.5593;-.1485,1.6277,1.094;2.4809,-1.0458,-1.8676;1.2341,2.4734,.8403;.2657,1.4093,-2.0849;.7672,.5562,-2.0557;1.9119,-.2084,2.2035;2.3052,-.4468,3.0484;.668,-2.1694,.6912;.8317,-3.1156,.7783;-1.2442,1.143,.2292;-1.5933,.244,.3782;-.9351,1.2022,-.6973;-3.7053,-2.4939,-1.0995;-4.4842,-2.0252,-1.4185;-3.7721,-3.3955,-1.4321;1.8187,3.0239,-.4826;2.0269,3.9453,-.6665;1.3361,2.6473,-1.2468;1.5481,-1.0134,1.7832; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF81 gas 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 45 594.6164034596 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) -0.0233342852 0.000000 0.986079 0.000000 0.964730 1.556659 0.000000 4.356919 5.238757 4.632442 0.000000 5.230742 5.289172 6.079875 5.039778 0.000000 1.775365 2.399871 2.366643 3.744325 5.172818 0.000000 4.365314 4.640351 5.243166 4.127491 3.178547 3.261378 0.000000 3.715811 4.086793 4.537956 3.773295 3.857098 2.385721 0.974968 0.000000 4.500225 5.315919 4.786714 1.011048 4.633456 4.229751 4.415299 4.215650 0.000000 3.672049 4.420778 4.010803 1.657630 4.087975 3.696316 4.124499 3.910068 1.040999 0.000000 5.224664 5.529090 6.070842 4.516037 3.774937 3.942084 0.962266 1.560414 4.895298 4.778272 0.000000 5.145148 5.875499 5.559315 1.664263 4.144935 4.777797 4.227771 4.248206 1.017816 1.640433 4.612137 0.000000 4.680287 4.901000 5.498103 4.080632 0.963458 4.496112 2.667929 3.233137 3.714913 3.213199 3.313919 3.259875 0.000000 4.470984 4.702745 5.345731 4.000824 1.573348 3.963319 1.689297 2.346492 3.882814 3.450724 2.353376 3.504389 0.990092 0.000000 4.373031 5.274627 4.627460 1.564823 5.815005 3.236393 3.972641 3.370672 2.568622 2.974373 4.195038 3.083705 4.869997 4.476103 0.000000 4.992536 5.921648 5.109092 2.262877 6.773610 3.841233 4.821692 4.172897 3.254532 3.760816 4.955457 3.814518 5.827167 5.424371 0.962044 0.000000 2.749981 3.349463 3.308899 3.583523 5.269256 0.984412 2.840320 1.873641 4.231835 3.904723 3.331123 4.679564 4.547128 3.870989 2.771261 3.347266 0.000000 3.251760 3.719654 3.715134 4.437263 6.047517 1.562646 3.395671 2.439106 5.148583 4.853745 3.742212 5.603759 5.384528 4.638705 3.413181 3.800916 0.964141 0.000000 2.825563 3.341917 3.312245 2.978553 3.461590 3.362835 3.955145 3.783200 2.510349 1.477649 4.802492 2.878432 2.775977 3.100229 3.960403 4.803528 3.852577 4.769334 0.000000 1.857052 2.393564 2.390384 3.333387 3.929253 2.651053 3.930241 3.578547 3.117283 2.124717 4.827647 3.630119 3.298653 3.404976 3.977713 4.775486 3.322050 4.162611 0.975857 0.000000 3.275340 3.617488 3.946497 3.365990 2.485845 3.605202 3.399627 3.451363 2.900635 2.002156 4.253513 2.947129 1.846710 2.271733 4.302284 5.220114 3.983240 4.893117 0.978524 1.583746 0.000000 2.706731 1.721160 3.115793 6.832431 5.766665 3.885426 5.520807 5.144115 6.824105 5.869377 6.399675 7.268698 5.654680 5.497362 6.905472 7.584290 4.736837 4.949433 4.587947 3.760336 4.636479 0.000000 3.344917 2.406740 3.671562 7.333567 5.909000 4.697640 6.141269 5.859025 7.203861 6.201204 7.047983 7.618303 5.899350 5.886226 7.571644 8.278959 5.569339 5.854430 4.821831 4.090841 4.851039 0.963461 0.000000 3.387187 2.428855 3.768939 7.539556 6.377645 4.301375 5.881527 5.492041 7.609764 6.689057 6.694017 8.041678 6.309987 6.050582 7.462048 8.105726 5.072078 5.114589 5.454132 4.611933 5.452235 0.963288 1.544362 0.000000 6.071893 6.653100 6.645749 3.052812 3.458131 5.631824 4.112933 4.475888 2.547618 2.881853 4.349630 1.547598 2.754262 3.109677 4.203729 4.975035 5.447288 6.344878 3.664181 4.484527 3.308821 7.832084 8.129988 8.565439 0.000000 6.944578 7.504944 7.495443 3.843868 3.934703 6.581863 4.973693 5.401789 3.250303 3.633583 5.153615 2.250694 3.397714 3.873333 5.050033 5.759247 6.409353 7.305594 4.399465 5.281746 4.037172 8.631821 8.866043 9.386177 0.962326 0.000000 5.711717 6.173613 6.380629 3.452082 2.483813 5.353485 3.579085 4.067942 2.951911 2.953429 3.915959 2.096808 1.838637 2.313150 4.515554 5.381566 5.234759 6.129075 3.331582 4.122835 2.747447 7.202002 7.465764 7.914672 0.979150 1.580743 0.000000 3.729261 4.581102 4.054847 2.202254 5.638317 2.370399 3.476881 2.712631 3.107155 3.213784 3.768144 3.625581 4.740893 4.220241 0.978244 1.579544 1.817556 2.437709 3.855120 3.663779 4.150686 6.172531 6.903925 6.657106 4.637517 5.551423 4.756639 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:-2.3985,.5894,-.8676;-3.1566,.0045,-.6321;-2.7014,1.1285,-1.6081;1.8814,1.3963,-.9871;.7981,-3.1129,.9859;-1.5762,1.4513,.4488;.3186,-.3201,2.4258;-.1267,.4711,2.0705;2.0515,.5654,-1.5375;1.1575,.0354,-1.5968;.8562,-.0356,3.1714;2.7035,-.0492,-1.0546;1.0063,-2.2216,.6853;.761,-1.5999,1.4158;1.4157,2.5726,-.0663;1.6015,3.5048,-.2149;-.9788,1.8458,1.1245;-1.522,2.4303,1.6656;-.0339,-.8308,-1.4804;-.8993,-.4134,-1.3098;.1412,-1.4765,-.7662;-4.449,-1.0681,-.2556;-4.6962,-1.8397,-.7769;-5.1613,-.9244,.3768;3.3825,-1.1405,-.1926;4.1613,-1.6494,-.4385;2.7079,-1.7473,.1755;.5544,2.4885,.3899; 0.8468759 0.4686579 0.4229317 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= 2.52D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660057097764 -688.660057098 1 6.864539404837e+02 -2.805324386226e+03 8.356173194706e+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. PT1403.200S Tue Aug 1 12:24:05 2023 -19.30065 -19.28028 -19.27988 -19.27935 -19.26716 -19.26241 -19.26185 -19.25535 -19.25371 -1.20905 -1.17691 -1.16899 -1.16092 -1.15782 -1.15178 -1.14885 -1.14167 -1.13473 -0.71481 -0.70016 -0.69378 -0.69099 -0.68864 -0.68578 -0.68396 -0.67358 -0.67031 -0.66829 -0.58209 -0.57970 -0.55926 -0.55343 -0.53715 -0.52677 -0.52225 -0.51598 -0.50312 -0.47725 -0.47658 -0.47055 -0.46510 -0.46282 -0.45753 -0.45383 -0.44859 -0.13396 -0.10730 -0.09516 -0.07810 -0.07656 -0.06173 -0.05385 -0.03595 -0.02421 -0.01988 -0.00785 -0.00573 0.00381 0.00948 0.01425 0.01781 0.02371 0.02552 0.03167 0.04515 0.05225 0.05726 0.06282 0.06865 0.07542 0.08245 0.08982 0.09249 0.09955 0.10350 0.10916 0.11622 0.11951 0.12079 0.13318 0.13530 0.13975 0.14265 0.14896 0.15873 0.16128 0.17105 0.17737 0.17849 0.19047 0.19137 0.21577 0.21696 0.22898 0.24149 0.26661 0.31006 0.31658 0.32769 0.33947 0.36637 0.37543 0.37772 0.38936 0.39676 0.40477 0.41623 0.42526 0.42779 0.44427 0.45954 0.46649 0.47315 0.48629 0.49476 0.51626 0.52264 0.53477 0.54366 0.78769 0.79696 0.80730 0.81594 0.82128 0.83114 0.84031 0.84722 0.85991 0.86626 0.87717 0.89352 0.90294 0.91023 0.91881 0.92342 0.92688 0.92716 0.93431 0.94627 0.95180 0.95661 0.96864 0.97591 0.98738 0.99637 1.01712 1.05626 1.08534 1.11203 1.11436 1.12033 1.13904 1.14993 1.15703 1.16796 1.17946 1.19723 1.20374 1.21913 1.23880 1.24578 1.26091 1.26962 1.28385 1.29745 1.31112 1.32150 1.32947 1.34224 1.36704 1.39090 1.39941 1.41764 1.42512 1.43050 1.44051 1.44818 1.46077 1.47198 1.50870 1.52668 1.53773 1.55987 1.57506 1.59272 1.60398 1.62898 1.64842 1.68765 1.70283 1.76786 1.78098 1.83815 1.87747 1.89196 1.89781 1.90567 1.90838 1.91466 1.94142 2.02363 2.09381 2.11358 2.12348 2.14342 2.15723 2.16092 2.18467 2.20804 2.21246 2.22407 2.24168 2.25632 2.33547 2.35102 2.35621 2.40621 2.41503 2.42476 2.43582 2.49417 2.52999 2.54815 2.56629 2.58465 2.59928 2.61913 2.66250 2.67887 2.70664 2.72364 2.93294 2.94495 2.95792 2.96654 2.98246 2.98656 2.99257 2.99796 3.00265 3.00720 3.01138 3.02060 3.02883 3.04027 3.07129 3.09344 3.13819 3.14712 3.15278 3.16353 3.16865 3.17341 3.18989 3.19521 3.20064 3.24165 3.47516 3.54440 3.56047 3.56832 3.58036 3.58308 3.59665 3.60926 3.62931 3.69288 3.71881 3.73014 3.75935 3.76890 3.77523 3.77878 3.78208 3.79581 3.81183 4.79173 4.82151 4.82795 4.85106 4.86814 4.88541 4.89680 4.90088 4.97644 5.18255 5.22486 5.22835 5.25463 5.28366 5.31484 5.33264 5.35099 5.47653 5.51195 5.51988 5.52440 5.52845 5.54534 5.58070 5.59595 5.62565 5.65688 49.71303 49.73005 49.74454 49.75825 49.76688 49.77616 49.78143 49.79743 49.81630 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 -0.774823 0.487991 0.301146 0.481809 0.323031 0.394349 -0.665971 0.379991 -0.586647 0.440286 0.295917 0.455798 -0.747580 0.439092 -0.691350 0.335312 -0.696924 0.316197 -0.672953 0.406688 0.351973 -0.624372 0.308994 0.312564 -0.647875 0.326632 0.366143 0.384582 1.00000 -4.3506 0.5288 1.5325 4.6428 -1.8728 -25.1264 -49.2365 -1.5135 2.0726 0.6111 23.5391 0.2855 -23.8246 -1.5135 2.0726 0.6111 -143.8181 17.2060 35.5102 5.1372 -67.2501 -18.6134 -8.8018 13.7825 11.5635 -9.7552 -534.1113 -446.3592 -489.5595 122.5413 -62.8690 35.1589 -17.0901 67.8068 14.5427 -220.7393 -348.9592 -200.0677 41.2899 0.7693 -25.9304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF81 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6600571 RMSD=1.194e-09 Dipole=-0.7637772,-1.6209096,-0.3547928 Quadrupole=3.2076715,3.7328437,-6.9405153,14.1605499,6.4914547,-5.9181933 PG=C01 [X(H19O9)] 0 -2.0040947396 -1.5243642199 0.7692843739 0 -2.6169841314 -1.9010156465 0.094857396 0 -2.4592582653 -1.608809538 1.6156881377 0 1.2416629231 1.1657397435 1.8698023741 0 -0.0365189073 1.5329129827 -2.9913490845 0 -0.3079473373 -2.0474642434 0.7322615228 0 1.5464672506 -0.8978226211 -1.6917963893 0 1.317950522 -1.4050750199 -0.8911481019 0 0.716674094 1.9720993931 1.5593351796 0 -0.1484798529 1.6276509435 1.0939937723 0 2.4808970616 -1.045820513 -1.8675619141 0 1.2340701608 2.473359562 0.8403151964 0 0.2657187103 1.4093375771 -2.0849096528 0 0.7672422266 0.5561631343 -2.0557460854 0 1.9118607093 -0.2083706539 2.2034594918 0 2.3051831673 -0.4468333992 3.0484219915 0 0.6680140145 -2.1694482288 0.6912068921 0 0.8317223179 -3.1155923438 0.7782679781 0 -1.2442381254 1.1429827843 0.2292062101 0 -1.5932977206 0.2439580992 0.3782301038 0 -0.9351306703 1.202215131 -0.697321854 0 -3.7052886657 -2.493921947 -1.0994825772 0 -4.4842472654 -2.0252031762 -1.4185172394 0 -3.7720535711 -3.3954762717 -1.4321462548 0 1.8187077032 3.0239109989 -0.4826181424 0 2.0268607332 3.9452812962 -0.6665202336 0 1.3360882462 2.6472510961 -1.2467784585 0 1.5481319965 -1.0133636902 1.7831643734 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 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:-2.0041,-1.5244,.7693;-2.617,-1.901,.0949;-2.4593,-1.6088,1.6157;1.2417,1.1657,1.8698;-.0365,1.5329,-2.9913;-.3079,-2.0475,.7323;1.5465,-.8978,-1.6918;1.318,-1.4051,-.8911;.7167,1.9721,1.5593;-.1485,1.6277,1.094;2.4809,-1.0458,-1.8676;1.2341,2.4734,.8403;.2657,1.4093,-2.0849;.7672,.5562,-2.0557;1.9119,-.2084,2.2035;2.3052,-.4468,3.0484;.668,-2.1694,.6912;.8317,-3.1156,.7783;-1.2442,1.143,.2292;-1.5933,.244,.3782;-.9351,1.2022,-.6973;-3.7053,-2.4939,-1.0995;-4.4842,-2.0252,-1.4185;-3.7721,-3.3955,-1.4321;1.8187,3.0239,-.4826;2.0269,3.9453,-.6665;1.3361,2.6473,-1.2468;1.5481,-1.0134,1.7832; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF81 gas 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 45 594.6164034596 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) -0.0233342852 0.000000 0.986079 0.000000 0.964730 1.556659 0.000000 4.356919 5.238757 4.632442 0.000000 5.230742 5.289172 6.079875 5.039778 0.000000 1.775365 2.399871 2.366643 3.744325 5.172818 0.000000 4.365314 4.640351 5.243166 4.127491 3.178547 3.261378 0.000000 3.715811 4.086793 4.537956 3.773295 3.857098 2.385721 0.974968 0.000000 4.500225 5.315919 4.786714 1.011048 4.633456 4.229751 4.415299 4.215650 0.000000 3.672049 4.420778 4.010803 1.657630 4.087975 3.696316 4.124499 3.910068 1.040999 0.000000 5.224664 5.529090 6.070842 4.516037 3.774937 3.942084 0.962266 1.560414 4.895298 4.778272 0.000000 5.145148 5.875499 5.559315 1.664263 4.144935 4.777797 4.227771 4.248206 1.017816 1.640433 4.612137 0.000000 4.680287 4.901000 5.498103 4.080632 0.963458 4.496112 2.667929 3.233137 3.714913 3.213199 3.313919 3.259875 0.000000 4.470984 4.702745 5.345731 4.000824 1.573348 3.963319 1.689297 2.346492 3.882814 3.450724 2.353376 3.504389 0.990092 0.000000 4.373031 5.274627 4.627460 1.564823 5.815005 3.236393 3.972641 3.370672 2.568622 2.974373 4.195038 3.083705 4.869997 4.476103 0.000000 4.992536 5.921648 5.109092 2.262877 6.773610 3.841233 4.821692 4.172897 3.254532 3.760816 4.955457 3.814518 5.827167 5.424371 0.962044 0.000000 2.749981 3.349463 3.308899 3.583523 5.269256 0.984412 2.840320 1.873641 4.231835 3.904723 3.331123 4.679564 4.547128 3.870989 2.771261 3.347266 0.000000 3.251760 3.719654 3.715134 4.437263 6.047517 1.562646 3.395671 2.439106 5.148583 4.853745 3.742212 5.603759 5.384528 4.638705 3.413181 3.800916 0.964141 0.000000 2.825563 3.341917 3.312245 2.978553 3.461590 3.362835 3.955145 3.783200 2.510349 1.477649 4.802492 2.878432 2.775977 3.100229 3.960403 4.803528 3.852577 4.769334 0.000000 1.857052 2.393564 2.390384 3.333387 3.929253 2.651053 3.930241 3.578547 3.117283 2.124717 4.827647 3.630119 3.298653 3.404976 3.977713 4.775486 3.322050 4.162611 0.975857 0.000000 3.275340 3.617488 3.946497 3.365990 2.485845 3.605202 3.399627 3.451363 2.900635 2.002156 4.253513 2.947129 1.846710 2.271733 4.302284 5.220114 3.983240 4.893117 0.978524 1.583746 0.000000 2.706731 1.721160 3.115793 6.832431 5.766665 3.885426 5.520807 5.144115 6.824105 5.869377 6.399675 7.268698 5.654680 5.497362 6.905472 7.584290 4.736837 4.949433 4.587947 3.760336 4.636479 0.000000 3.344917 2.406740 3.671562 7.333567 5.909000 4.697640 6.141269 5.859025 7.203861 6.201204 7.047983 7.618303 5.899350 5.886226 7.571644 8.278959 5.569339 5.854430 4.821831 4.090841 4.851039 0.963461 0.000000 3.387187 2.428855 3.768939 7.539556 6.377645 4.301375 5.881527 5.492041 7.609764 6.689057 6.694017 8.041678 6.309987 6.050582 7.462048 8.105726 5.072078 5.114589 5.454132 4.611933 5.452235 0.963288 1.544362 0.000000 6.071893 6.653100 6.645749 3.052812 3.458131 5.631824 4.112933 4.475888 2.547618 2.881853 4.349630 1.547598 2.754262 3.109677 4.203729 4.975035 5.447288 6.344878 3.664181 4.484527 3.308821 7.832084 8.129988 8.565439 0.000000 6.944578 7.504944 7.495443 3.843868 3.934703 6.581863 4.973693 5.401789 3.250303 3.633583 5.153615 2.250694 3.397714 3.873333 5.050033 5.759247 6.409353 7.305594 4.399465 5.281746 4.037172 8.631821 8.866043 9.386177 0.962326 0.000000 5.711717 6.173613 6.380629 3.452082 2.483813 5.353485 3.579085 4.067942 2.951911 2.953429 3.915959 2.096808 1.838637 2.313150 4.515554 5.381566 5.234759 6.129075 3.331582 4.122835 2.747447 7.202002 7.465764 7.914672 0.979150 1.580743 0.000000 3.729261 4.581102 4.054847 2.202254 5.638317 2.370399 3.476881 2.712631 3.107155 3.213784 3.768144 3.625581 4.740893 4.220241 0.978244 1.579544 1.817556 2.437709 3.855120 3.663779 4.150686 6.172531 6.903925 6.657106 4.637517 5.551423 4.756639 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:-2.3985,.5894,-.8676;-3.1566,.0045,-.6321;-2.7014,1.1285,-1.6081;1.8814,1.3963,-.9871;.7981,-3.1129,.9859;-1.5762,1.4513,.4488;.3186,-.3201,2.4258;-.1267,.4711,2.0705;2.0515,.5654,-1.5375;1.1575,.0354,-1.5968;.8562,-.0356,3.1714;2.7035,-.0492,-1.0546;1.0063,-2.2216,.6853;.761,-1.5999,1.4158;1.4157,2.5726,-.0663;1.6015,3.5048,-.2149;-.9788,1.8458,1.1245;-1.522,2.4303,1.6656;-.0339,-.8308,-1.4804;-.8993,-.4134,-1.3098;.1412,-1.4765,-.7662;-4.449,-1.0681,-.2556;-4.6962,-1.8397,-.7769;-5.1613,-.9244,.3768;3.3825,-1.1405,-.1926;4.1613,-1.6494,-.4385;2.7079,-1.7473,.1755;.5544,2.4885,.3899; 0.8468759 0.4686579 0.4229317 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= 1.65D-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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668065608810 -688.686843452306 -0.018777843496 -688.686933219362 -0.000089767056 -688.686976960440 -0.000043741078 -688.686988487138 -0.000011526698 -688.686988624545 -0.000000137408 -688.686988686736 -0.000000062191 -688.686988687989 -0.000000001253 -688.686988688102 -0.000000000112 -688.686988688 9 6.863843116444e+02 -2.805350292529e+03 8.356859230222e+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. PT1214.100S Tue Aug 1 12:26:38 2023 -19.30132 -19.27937 -19.27861 -19.27824 -19.26704 -19.26233 -19.26185 -19.25585 -19.25350 -1.20859 -1.17526 -1.16707 -1.15931 -1.15667 -1.15051 -1.14815 -1.14067 -1.13357 -0.71422 -0.69978 -0.69195 -0.68949 -0.68650 -0.68464 -0.68278 -0.67270 -0.66938 -0.66699 -0.58137 -0.57998 -0.55906 -0.55300 -0.53728 -0.52698 -0.52215 -0.51676 -0.50385 -0.47685 -0.47602 -0.47058 -0.46596 -0.46289 -0.45863 -0.45495 -0.44927 -0.13448 -0.10762 -0.09615 -0.07922 -0.07694 -0.06293 -0.05479 -0.03700 -0.02504 -0.02048 -0.00848 -0.00632 0.00278 0.00871 0.01304 0.01685 0.02261 0.02497 0.03011 0.04345 0.04995 0.05567 0.05988 0.06652 0.07478 0.07926 0.08674 0.08903 0.09559 0.09868 0.10527 0.11240 0.11616 0.11765 0.12860 0.13280 0.13605 0.13958 0.14653 0.15596 0.15827 0.16644 0.17029 0.17530 0.18452 0.18745 0.20369 0.20925 0.21911 0.22497 0.25514 0.29444 0.30194 0.31448 0.31848 0.34563 0.35083 0.35268 0.36055 0.37124 0.37296 0.38694 0.39084 0.39612 0.40170 0.41191 0.41886 0.42472 0.44010 0.44222 0.45449 0.46589 0.47381 0.48077 0.48268 0.49331 0.49760 0.50393 0.51728 0.52928 0.53148 0.53756 0.56746 0.57478 0.59759 0.60084 0.60890 0.62169 0.63002 0.64016 0.65288 0.66401 0.66690 0.67161 0.67727 0.69602 0.69668 0.71748 0.72280 0.73468 0.74738 0.75216 0.75452 0.76513 0.77123 0.78025 0.78719 0.79575 0.80378 0.80667 0.81882 0.82556 0.82882 0.82927 0.83830 0.84478 0.84922 0.85901 0.86355 0.88111 0.88818 0.89703 0.90275 0.90938 0.91632 0.93017 0.93663 0.94164 0.94268 0.95660 0.97166 0.97780 0.98559 0.99580 0.99770 1.00632 1.00953 1.02091 1.02463 1.03406 1.04493 1.04783 1.05210 1.06432 1.06754 1.08272 1.09459 1.09659 1.11395 1.11620 1.12765 1.13204 1.14808 1.16225 1.16583 1.18903 1.19446 1.20632 1.20859 1.21855 1.22987 1.24096 1.24853 1.26529 1.28517 1.29909 1.30926 1.31220 1.33095 1.33569 1.34930 1.37250 1.38926 1.39346 1.39529 1.41281 1.42197 1.42387 1.43778 1.45373 1.46002 1.48051 1.48275 1.50245 1.51572 1.52941 1.54250 1.55446 1.59470 1.60274 1.61608 1.62443 1.64218 1.65081 1.69169 1.72228 1.74634 1.79375 1.80874 1.89411 1.91598 1.96748 1.98242 1.99218 2.03818 2.04823 2.05718 2.07729 2.10486 2.11743 2.15133 2.18220 2.55281 2.58301 2.59246 2.60603 2.61641 2.62740 2.63485 2.64653 2.65767 2.66811 2.69614 2.69938 2.71893 2.74225 2.77002 2.79962 2.82269 2.86634 2.87927 2.90962 2.93234 2.94368 2.98039 2.99913 3.03225 3.04698 3.06126 3.07975 3.09249 3.10901 3.12254 3.13660 3.14521 3.14860 3.16490 3.17349 3.19054 3.19695 3.20279 3.21351 3.22242 3.23604 3.24245 3.25045 3.26026 3.27058 3.27679 3.29020 3.30084 3.31784 3.32716 3.33117 3.34930 3.35226 3.35848 3.36863 3.37789 3.38669 3.40186 3.41090 3.41737 3.43154 3.44533 3.47228 3.55636 3.63202 3.64945 3.66146 3.68419 3.70411 3.73709 3.74124 3.78123 3.80876 3.84598 3.85468 3.86471 3.87292 3.88063 3.88606 3.90294 3.93243 3.96065 3.99610 4.00022 4.00993 4.02936 4.03574 4.04472 4.06926 4.08358 4.11475 4.13313 4.16707 4.16930 4.17686 4.22339 4.24138 4.25189 4.26668 4.28325 4.31922 4.43578 4.49314 4.49637 4.49979 4.51765 4.52563 4.53486 4.55946 4.60358 4.64745 4.66800 4.68801 4.69425 4.72499 4.73648 4.74203 4.75030 4.77351 4.79250 4.86413 4.92295 4.94726 4.95468 4.96237 4.98584 4.99761 5.02475 5.04275 5.04745 5.05268 5.05716 5.06651 5.07858 5.08254 5.09057 5.09418 5.10088 5.12291 5.13032 5.13260 5.13571 5.15485 5.16631 5.19927 5.21384 5.22476 5.23189 5.24273 5.25539 5.26455 5.27266 5.29521 5.30208 5.31385 5.31745 5.32644 5.33156 5.33354 5.34188 5.36157 5.36913 5.40167 5.41452 5.41967 5.42610 5.43112 5.44099 5.44273 5.45408 5.45818 5.46465 5.47392 5.48260 5.50224 5.53388 5.55565 5.57590 5.59554 5.61193 5.62240 5.63070 5.64032 5.65994 5.67209 5.68462 5.69512 5.73098 5.74384 5.74831 5.77599 6.59502 6.61669 6.80045 6.81334 6.82590 6.84644 6.85158 6.86019 6.86240 6.87241 6.87387 6.88252 6.89325 6.89770 6.91563 6.93009 6.96047 6.99173 7.01806 14.18940 14.20719 14.21769 14.22799 14.23265 14.23446 14.23702 14.24107 14.24576 14.25490 14.26536 14.27822 14.28278 14.28437 14.29358 14.30100 14.31331 14.32044 14.32795 14.33378 14.33849 14.34800 14.35488 14.36108 14.37792 14.38258 14.39145 14.51889 14.52704 14.53309 14.54812 14.55328 14.56103 14.56434 14.58358 14.73788 14.75072 14.90822 14.91127 14.91548 14.92235 14.92415 14.93333 14.94955 14.95753 49.83206 49.85021 49.86260 49.87081 49.88577 49.90073 49.91193 49.93358 49.94827 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 -0.758284 0.494008 0.264583 0.531581 0.279298 0.446721 -0.615851 0.380429 -0.736155 0.560462 0.240441 0.516494 -0.717377 0.471141 -0.640672 0.263257 -0.698038 0.274550 -0.719760 0.407574 0.355498 -0.508887 0.253018 0.254426 -0.618770 0.260651 0.372179 0.387484 1.00000 -4.0501 0.5023 1.3934 4.3124 -2.2989 -25.5375 -48.6237 -1.2878 1.7994 0.5677 23.1878 -0.0508 -23.1370 -1.2878 1.7994 0.5677 -136.2636 16.5532 33.7361 5.5150 -64.5780 -18.3866 -8.1980 13.2881 11.1812 -9.6393 -557.9313 -451.4009 -484.7920 117.6303 -64.1115 35.4626 -16.4988 64.8854 13.4227 -225.2451 -347.2441 -199.2989 40.2326 0.4717 -24.9924 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF81 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6869887 RMSD=7.147e-09 Dipole=-0.7174099,-1.5039928,-0.3192647 Quadrupole=3.1300984,3.7058705,-6.8359689,13.9078413,6.3808675,-5.4921225 PG=C01 [X(H19O9)] 0 -2.0040947396 -1.5243642199 0.7692843739 0 -2.6169841314 -1.9010156465 0.094857396 0 -2.4592582653 -1.608809538 1.6156881377 0 1.2416629231 1.1657397435 1.8698023741 0 -0.0365189073 1.5329129827 -2.9913490845 0 -0.3079473373 -2.0474642434 0.7322615228 0 1.5464672506 -0.8978226211 -1.6917963893 0 1.317950522 -1.4050750199 -0.8911481019 0 0.716674094 1.9720993931 1.5593351796 0 -0.1484798529 1.6276509435 1.0939937723 0 2.4808970616 -1.045820513 -1.8675619141 0 1.2340701608 2.473359562 0.8403151964 0 0.2657187103 1.4093375771 -2.0849096528 0 0.7672422266 0.5561631343 -2.0557460854 0 1.9118607093 -0.2083706539 2.2034594918 0 2.3051831673 -0.4468333992 3.0484219915 0 0.6680140145 -2.1694482288 0.6912068921 0 0.8317223179 -3.1155923438 0.7782679781 0 -1.2442381254 1.1429827843 0.2292062101 0 -1.5932977206 0.2439580992 0.3782301038 0 -0.9351306703 1.202215131 -0.697321854 0 -3.7052886657 -2.493921947 -1.0994825772 0 -4.4842472654 -2.0252031762 -1.4185172394 0 -3.7720535711 -3.3954762717 -1.4321462548 0 1.8187077032 3.0239109989 -0.4826181424 0 2.0268607332 3.9452812962 -0.6665202336 0 1.3360882462 2.6472510961 -1.2467784585 0 1.5481319965 -1.0133636902 1.7831643734