Gaussian 16 GINC-CIBELES2-250 LAMSABHI Optimization basicity/ CONF116 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:-3.0728,1.358,-2.3742;-3.6485,.8746,-2.9704;-3.1374,2.2817,-2.6273;1.0036,1.3105,.7485;1.9798,1.5277,-1.8314;-2.3348,-1.737,4.5242;2.6914,-1.3762,-.2288;1.793,-1.7432,-.3189;.0168,1.2078,.9327;-.1344,.3363,1.5463;3.1792,-1.9715,.3439;-.4056,1.0043,.0276;1.3781,1.3805,-2.5742;1.8869,.9307,-3.2521;2.4722,1.1967,.1368;3.2092,1.6294,.5758;-2.4205,-1.1697,3.7543;-2.9156,-.4002,4.045;-.2876,-.869,2.1783;-1.0684,-.9714,2.7727;-.3359,-1.5467,1.4845;-.0316,-2.0411,-.4027;-.4112,-1.2823,-.8924;-.3548,-2.842,-.8222;-.768,.4192,-1.373;-.0349,.7421,-1.9573;-1.6191,.7345,-1.7558;2.6777,.2245,.0617; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228757/Gau-30425.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228757/" 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/ CONF116 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 1 1 1 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 27 9 15 13 17 8 11 28 22 10 12 19 25 14 26 16 28 18 20 20 21 23 24 25 26 27 0.9595 0.9599 1.6984 1.0091 1.595 0.9672 0.9602 0.9747 0.9593 1.6269 1.8507 1.0765 1.0193 1.3695 1.5606 0.9596 1.6687 0.9607 0.9965 0.9601 1.6825 0.9866 0.9711 0.9797 0.9601 1.8037 0.9915 0.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 9 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 8 8 23 22 12 12 12 23 23 26 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 25 25 25 3 27 27 15 11 28 28 10 12 12 14 26 26 16 28 28 18 20 20 20 21 21 23 24 24 25 23 26 27 26 27 27 106.2906 123.6976 120.4609 164.4086 106.8765 112.2857 120.548 108.8901 105.2759 106.6354 106.4992 107.5283 122.0629 119.937 106.7588 108.3991 106.0635 117.7596 119.7795 117.2538 106.8649 108.5802 106.2534 119.0717 107.2925 160.1404 93.9354 103.6008 115.4298 108.5453 125.1961 107.7878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 9 9 17 13 1 7 7 9 9 17 13 1 7 8 10 12 20 26 27 28 8 10 12 20 26 27 28 22 19 25 19 25 25 15 22 19 25 19 25 25 15 4 7 5 1 4 17 1 4 7 5 1 4 17 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.8956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.969 173.061 179.1024 165.5753 179.593 167.1971 178.4574 184.6305 166.8298 181.2871 180.003 183.2527 180.5758 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 2 2 2 3 3 3 15 15 9 9 8 8 11 11 11 11 28 28 4 4 12 12 4 4 4 10 10 10 5 5 5 14 14 14 6 6 18 18 8 24 22 22 22 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 22 22 23 23 23 25 25 25 25 25 25 9 9 15 15 15 15 15 15 22 22 22 22 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 25 25 25 12 23 26 12 23 26 10 12 16 28 4 16 4 16 23 24 23 24 20 21 20 21 23 26 27 23 26 27 12 23 27 12 23 27 10 21 10 21 25 25 12 26 27 -150.7908 -35.7166 95.0851 67.2979 -177.6279 -46.8263 85.1167 -28.907 -174.7376 -51.1091 24.4971 156.6004 -102.0963 30.0069 171.5318 -67.3675 39.7065 160.8072 154.0669 -84.9323 -94.8704 26.1304 87.2585 -21.5743 -140.906 -24.7636 -133.5963 107.0719 21.1459 -74.5284 141.7773 141.9543 46.28 -97.4143 -147.8874 91.5393 -15.9106 -136.4839 -50.3599 -178.7384 -22.6616 83.1038 -147.7775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 594.8046172580 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 30 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00046 0.00116 0.00207 0.00302 0.00371 0.00440 0.00466 0.00483 0.00637 0.00793 0.00831 0.00931 0.00979 0.01073 0.01245 0.01605 0.01672 0.02079 0.02345 0.02567 0.02905 0.03188 0.03396 0.03511 0.03706 0.04070 0.04325 0.05038 0.05300 0.05542 0.05846 0.06527 0.07053 0.07340 0.07566 0.07931 0.08100 0.08412 0.08898 0.10234 0.10908 0.11082 0.11487 0.12191 0.13763 0.14022 0.14311 0.14900 0.15464 0.15724 0.16040 0.16257 0.16570 0.17249 0.18194 0.20870 0.35954 0.39350 0.44262 0.46444 0.49183 0.49419 0.50086 0.50512 0.51167 0.51983 0.53315 0.55204 0.55385 0.55444 0.55499 0.55539 0.55596 0.55646 0.56258 0.66840 0.92842 -6.16133211e-09 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 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 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 1.82008 1.82040 3.28799 1.89747 3.10233 1.83699 1.82038 1.84484 1.81725 3.16032 3.52413 2.01775 1.92077 2.63906 2.99465 1.81732 3.23415 1.82115 1.87736 1.81971 3.25750 1.85704 1.83941 1.85725 1.82073 3.43293 1.86780 1.85793 1.85774 2.21051 2.17198 2.87271 1.88322 2.05652 2.24650 1.90588 1.85201 1.86451 1.88406 1.96791 2.30883 2.10502 1.84135 1.89099 1.86052 2.14461 2.23722 2.16102 1.90420 1.92226 1.87327 2.06753 1.86808 2.78120 1.62560 1.79220 2.04354 1.94135 2.13872 1.88552 2.87159 3.01819 3.02491 3.19182 2.78756 3.11131 2.83938 3.08361 3.23363 2.92516 3.15884 3.15069 3.16405 3.13687 -2.73469 -0.77106 1.54062 0.74668 2.71031 -1.26119 1.47401 -0.52988 -3.06252 -0.91700 0.44113 2.73978 -2.18130 0.11734 -2.90817 -0.79832 0.67787 2.78772 2.46111 -1.53439 -1.86928 0.41840 1.54754 -0.39730 -2.49004 -0.42154 -2.36638 1.82406 0.48350 -1.14652 2.59503 3.00340 1.37338 -1.16826 -2.12650 1.83114 0.67336 -1.65219 -0.93036 3.11618 -0.31456 1.51642 -2.49910 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00008 -0.00003 0.00014 -0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00009 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00006 0.00000 -0.00001 -0.00001 -0.00004 0.00011 0.00004 0.00001 0.00006 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00009 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00003 -0.00004 -0.00001 -0.00009 -0.00003 -0.00005 0.00002 0.00002 0.00007 -0.00002 -0.00001 0.00002 0.00007 -0.00006 -0.00000 -0.00004 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00005 0.00005 -0.00003 -0.00002 -0.00004 -0.00011 -0.00016 -0.00012 -0.00035 -0.00040 -0.00036 -0.00003 -0.00006 0.00011 0.00012 -0.00011 -0.00011 -0.00042 -0.00042 0.00031 0.00029 0.00006 0.00005 0.00019 0.00001 0.00020 0.00002 0.00002 -0.00005 -0.00007 0.00003 -0.00003 -0.00005 0.00012 0.00015 0.00013 0.00027 0.00030 0.00028 -0.00006 0.00017 -0.00032 -0.00009 -0.00002 -0.00001 -0.00006 -0.00007 -0.00004 -0.00000 -0.00000 0.00015 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00004 0.00003 -0.00000 -0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00007 -0.00000 0.00000 -0.00001 0.00005 0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00005 -0.00002 0.00001 0.00002 -0.00005 0.00002 -0.00003 -0.00006 -0.00001 -0.00000 0.00002 0.00005 0.00005 -0.00003 0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00005 0.00002 0.00023 -0.00003 0.00004 -0.00010 0.00008 -0.00004 -0.00005 0.00009 0.00007 -0.00002 0.00012 0.00002 0.00010 0.00007 0.00027 0.00035 0.00032 -0.00027 -0.00024 0.00015 0.00005 0.00017 0.00010 -0.00007 -0.00015 0.00001 0.00005 -0.00012 -0.00007 0.00016 0.00004 0.00015 0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 0.00014 0.00009 0.00013 0.00015 0.00011 0.00015 0.00011 0.00009 0.00001 -0.00001 -0.00002 -0.00003 0.00010 0.00010 0.00007 -0.00000 -0.00000 0.00022 -0.00003 0.00021 0.00000 0.00000 0.00000 -0.00000 0.00017 -0.00005 0.00004 -0.00002 -0.00006 0.00007 0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00007 0.00001 -0.00001 0.00001 -0.00010 0.00010 0.00004 0.00000 0.00011 0.00007 0.00002 -0.00002 0.00001 -0.00001 0.00010 -0.00003 -0.00004 -0.00005 -0.00003 0.00001 -0.00001 -0.00009 0.00001 -0.00012 -0.00009 -0.00006 0.00001 0.00004 0.00012 0.00003 -0.00003 0.00003 0.00011 -0.00010 -0.00002 -0.00006 0.00003 -0.00001 0.00020 -0.00007 0.00007 -0.00012 0.00008 -0.00005 -0.00011 0.00013 0.00005 -0.00004 0.00009 -0.00009 -0.00006 -0.00005 -0.00008 -0.00005 -0.00004 -0.00030 -0.00030 0.00026 0.00016 0.00006 -0.00001 -0.00049 -0.00056 0.00032 0.00034 -0.00005 -0.00003 0.00035 0.00006 0.00035 0.00006 0.00002 -0.00009 -0.00008 0.00003 -0.00009 -0.00008 0.00026 0.00025 0.00026 0.00042 0.00041 0.00043 0.00006 0.00026 -0.00031 -0.00010 -0.00004 -0.00004 0.00004 0.00003 0.00003 1.82008 1.82040 3.28822 1.89744 3.10254 1.83699 1.82038 1.84484 1.81725 3.16049 3.52407 2.01779 1.92075 2.63900 2.99473 1.81733 3.23413 1.82115 1.87734 1.81971 3.25750 1.85705 1.83943 1.85724 1.82072 3.43286 1.86781 1.85791 1.85774 2.21040 2.17208 2.87275 1.88323 2.05663 2.24657 1.90590 1.85199 1.86452 1.88404 1.96801 2.30880 2.10498 1.84131 1.89097 1.86052 2.14460 2.23712 2.16103 1.90408 1.92217 1.87321 2.06754 1.86812 2.78131 1.62563 1.79217 2.04357 1.94147 2.13863 1.88550 2.87153 3.01822 3.02490 3.19202 2.78750 3.11138 2.83927 3.08369 3.23359 2.92505 3.15898 3.15074 3.16401 3.13696 -2.73478 -0.77112 1.54057 0.74660 2.71026 -1.26123 1.47371 -0.53018 -3.06225 -0.91684 0.44120 2.73977 -2.18180 0.11678 -2.90785 -0.79798 0.67782 2.78769 2.46146 -1.53433 -1.86894 0.41846 1.54756 -0.39739 -2.49012 -0.42152 -2.36646 1.82399 0.48376 -1.14628 2.59529 3.00382 1.37379 -1.16783 -2.12644 1.83141 0.67305 -1.65229 -0.93041 3.11614 -0.31452 1.51645 -2.49908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000591 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.074857e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 27 9 15 13 17 8 11 28 22 10 12 19 25 14 26 16 28 18 20 20 21 23 24 25 26 27 0.9631 0.9633 1.7399 1.0041 1.6417 0.9721 0.9633 0.9762 0.9616 1.6724 1.8649 1.0677 1.0164 1.3965 1.5847 0.9617 1.7114 0.9637 0.9935 0.9629 1.7238 0.9827 0.9734 0.9828 0.9635 1.8166 0.9884 0.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 9 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 8 8 23 22 12 12 12 23 23 26 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 25 25 25 3 27 27 15 11 28 28 10 12 12 14 26 26 16 28 28 18 20 20 20 21 21 23 24 24 25 23 26 27 26 27 27 106.4406 126.6527 124.4451 164.5941 107.9007 117.8298 128.715 109.199 106.1123 106.8284 107.9485 112.7532 132.2863 120.6086 105.5018 108.3459 106.5998 122.8774 128.1831 123.8176 109.1026 110.1374 107.3303 118.4609 107.0332 159.3508 93.14 102.6855 117.0862 111.2313 122.5398 108.0323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 9 9 17 13 1 7 7 9 9 17 13 1 8 10 12 20 26 27 28 8 10 12 20 26 27 22 19 25 19 25 25 15 22 19 25 19 25 25 4 7 5 1 4 17 1 4 7 5 1 4 17 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.5298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.9297 173.3143 182.8781 159.7156 178.2648 162.6847 176.6778 185.2734 167.5993 180.9884 180.5213 181.2867 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 2 2 2 3 3 3 15 15 9 9 8 8 11 11 11 11 28 28 4 4 12 12 4 4 4 10 10 10 5 5 5 14 14 14 6 6 18 18 8 24 22 22 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 22 22 23 23 25 25 25 25 25 25 9 9 15 15 15 15 15 15 22 22 22 22 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 25 25 12 23 26 12 23 26 10 12 16 28 4 16 4 16 23 24 23 24 20 21 20 21 23 26 27 23 26 27 12 23 27 12 23 27 10 21 10 21 25 25 12 26 -156.6861 -44.1787 88.2712 42.7817 155.2892 -72.261 84.4546 -30.3597 -175.4694 -52.5402 25.2751 156.9779 -124.9795 6.7233 -166.6257 -45.7405 38.8392 159.7244 141.0111 -87.9142 -107.1021 23.9726 88.6674 -22.7634 -142.669 -24.1527 -135.5834 104.511 27.7025 -65.691 148.6841 172.0822 78.6887 -66.9363 -121.8394 104.9167 38.5805 -94.6635 -53.3059 178.5439 -18.0229 86.8845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0240490997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0728,1.358,-2.3742;-3.6485,.8746,-2.9704;-3.1375,2.2817,-2.6273;1.0036,1.3105,.7485;1.9798,1.5277,-1.8314;-2.3348,-1.737,4.5242;2.6914,-1.3762,-.2288;1.793,-1.7432,-.3189;.0168,1.2078,.9327;-.1344,.3363,1.5463;3.1792,-1.9715,.3439;-.4056,1.0043,.0276;1.3781,1.3805,-2.5742;1.8869,.9307,-3.2521;2.4722,1.1967,.1368;3.2092,1.6294,.5758;-2.4205,-1.1697,3.7543;-2.9156,-.4002,4.045;-.2876,-.869,2.1783;-1.0684,-.9714,2.7727;-.3359,-1.5467,1.4845;-.0316,-2.0411,-.4026;-.4112,-1.2823,-.8924;-.3548,-2.8419,-.8222;-.7679,.4192,-1.373;-.0349,.7421,-1.9573;-1.6191,.7345,-1.7558;2.6777,.2245,.0617; 0.000000 0.959464 0.000000 0.959874 1.535776 0.000000 5.135234 5.971782 5.430280 0.000000 5.084537 5.779414 5.233390 2.766960 0.000000 7.596807 8.044588 8.242480 5.889670 8.346762 0.000000 6.730889 7.264760 7.287555 3.319894 3.392278 6.927028 0.000000 6.125142 6.594887 6.770308 3.329733 3.608498 6.363546 0.974659 0.000000 4.528073 5.364626 4.876071 1.009105 3.405287 5.205873 3.896087 3.664645 0.000000 5.004786 5.747926 5.497411 1.697224 4.159115 4.243637 3.750824 3.393834 1.076512 0.000000 7.586906 8.105674 8.174190 3.958282 4.291249 6.923482 0.959290 1.553404 4.522767 4.213291 0.000000 3.606634 4.418290 4.017895 1.612216 3.069199 5.608587 3.914550 3.535864 1.019293 1.681100 4.669686 0.000000 4.455438 5.067454 4.604883 3.344453 0.967223 8.596008 3.850315 3.874963 3.765768 4.511775 4.795270 3.176823 0.000000 5.054915 5.542828 5.240188 4.114491 1.543834 9.241758 3.887067 3.970090 4.591982 5.240538 4.798273 4.002148 0.959552 0.000000 6.089257 6.871838 6.347175 1.594973 2.055747 7.138879 2.607976 3.051569 2.581234 3.085705 3.252705 2.886321 2.929289 3.449387 0.000000 6.945499 7.757142 7.139036 2.235241 2.704859 7.593370 3.154162 3.765663 3.239883 3.714029 3.608420 3.709185 3.652031 4.109637 0.960714 0.000000 6.661289 7.135021 7.290463 5.187490 7.605146 0.960199 6.483686 5.888368 4.421993 3.516984 6.605288 4.761728 7.809062 8.488452 6.528718 7.044927 0.000000 6.657490 7.167879 7.194585 5.399420 7.887615 1.534260 7.117312 6.558835 4.568514 3.810657 7.301643 4.940907 8.088285 8.836457 6.844920 7.325884 0.960101 0.000000 5.782868 6.390953 6.414194 2.908872 5.192600 3.232311 3.863380 3.365888 2.440744 1.369531 4.074249 2.854558 5.515474 6.120141 4.006431 4.586705 2.668914 3.257404 0.000000 5.994505 6.561071 6.635035 3.687483 6.060938 2.292989 4.827889 4.282652 3.051603 2.021515 4.994129 3.446488 6.332893 6.974918 4.917786 5.467054 1.682524 2.314583 0.986610 0.000000 5.551396 6.056616 6.277962 3.240305 5.080370 3.643034 3.482638 2.796965 2.831335 1.894805 3.719845 2.938591 5.289535 5.789099 4.150707 4.845752 3.104746 3.811262 0.971084 1.589640 0.000000 4.968905 5.308159 5.769045 3.691889 4.338673 5.447110 2.808429 1.850674 3.512983 3.075887 3.297214 3.098332 4.290703 4.542214 4.128460 4.993302 4.872973 5.549021 2.846163 3.507399 1.974424 0.000000 4.031273 4.410254 4.810843 3.378849 3.807222 5.765994 3.174165 2.323717 3.116839 2.940000 3.859319 2.464749 3.622173 3.968198 3.939436 4.872454 5.063731 5.606089 3.100831 3.736490 2.392765 0.979677 0.000000 5.237974 5.410761 6.103553 4.642711 5.055993 5.807336 3.432165 2.464430 4.429235 3.969814 3.821831 3.939346 4.888875 5.016210 5.022220 5.886347 5.292196 6.017431 3.591631 4.114738 2.645506 0.960071 1.562263 0.000000 2.682582 3.325147 3.264477 2.904071 2.998206 6.471578 4.061969 3.513551 2.560068 2.988378 4.923697 1.560584 2.640510 3.292528 3.658297 4.591325 5.616429 5.885481 3.808100 4.383004 3.495269 2.745324 1.803663 3.333020 0.000000 3.127601 3.755208 3.527722 2.953509 2.166178 7.310667 3.861077 3.493149 2.927762 3.528438 4.794754 2.036211 1.668712 2.324941 3.298230 4.210527 6.478283 6.755108 4.445528 5.135879 4.144354 3.188005 2.318140 3.773096 0.991477 0.000000 1.698427 2.369269 2.336440 3.671759 3.686034 6.786696 5.036527 4.454787 3.182465 3.642316 5.895250 2.173930 3.173288 3.816928 4.531519 5.435949 5.884660 6.051313 4.452056 4.870378 4.165354 3.472005 2.504324 3.906502 0.985055 1.596899 0.000000 6.347200 7.045356 6.728962 2.110347 2.401931 6.991930 1.626904 2.190761 2.967491 3.181922 2.270133 3.180554 3.158034 3.479251 0.996511 1.587563 6.447497 6.895094 3.803805 4.776301 3.774058 3.562215 3.566818 4.402328 3.737491 3.420946 4.693145 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.225,3.9191,.1134;-1.3228,4.5106,.8625;-1.7355,4.3044,-.6023;-.2435,-.82,-1.6036;-2.8928,-.7954,-.8058;5.3707,.1566,-.1151;-.816,-2.7341,1.0478;-.3961,-1.9866,1.5113;.3512,-.0134,-1.485;1.2353,-.3084,-.9464;-.3243,-3.5221,1.2877;-.1676,.6149,-.8725;-3.2211,-.0433,-.2938;-3.8429,-.399,.3447;-1.3195,-1.9791,-1.3972;-1.4025,-2.6782,-2.0509;4.5582,.6379,-.2887;4.7361,1.1932,-1.0515;2.2527,-.6955,-.1153;3.1087,-.2112,-.1931;1.9252,-.601,.7939;.3837,-.3835,2.0083;-.1397,.3221,1.5746;.4428,-.1627,2.9408;-.9948,1.252,.2873;-1.9,.8656,.1677;-1.0799,2.2329,.2569;-1.1263,-2.3964,-.5131; 0.6934983 0.5340499 0.3847408 -19.29661 -19.27341 -19.27226 -19.27196 -19.27130 -19.26473 -19.25956 -19.25938 -19.25935 -1.20745 -1.16892 -1.16733 -1.16529 -1.16181 -1.15550 -1.14951 -1.14340 -1.13639 -0.70912 -0.70177 -0.69596 -0.68805 -0.68357 -0.68327 -0.68169 -0.67982 -0.67231 -0.66861 -0.58907 -0.56993 -0.56524 -0.54644 -0.54050 -0.52993 -0.51945 -0.51389 -0.50013 -0.47483 -0.47209 -0.46755 -0.46701 -0.46292 -0.46267 -0.45462 -0.45380 -0.12649 -0.10176 -0.09892 -0.08620 -0.06973 -0.05898 -0.04192 -0.02538 -0.02090 -0.01477 -0.01301 -0.00506 0.00028 0.01263 0.02154 0.02250 0.02357 0.03096 0.03481 0.03561 0.05579 0.06092 0.06572 0.06820 0.07125 0.08065 0.08457 0.08877 0.09082 0.10519 0.10674 0.11207 0.12081 0.12643 0.13306 0.13716 0.14581 0.15034 0.15490 0.15832 0.16451 0.17005 0.17328 0.18226 0.18815 0.20033 0.20886 0.21903 0.23439 0.25836 0.27964 0.29836 0.30985 0.33681 0.35525 0.35893 0.36703 0.37173 0.37518 0.39628 0.40286 0.40750 0.41472 0.42216 0.43819 0.45268 0.47200 0.47482 0.48024 0.49696 0.50688 0.53206 0.55174 0.56036 0.76970 0.77509 0.78195 0.79046 0.80282 0.81986 0.82757 0.83439 0.86335 0.86723 0.87495 0.88107 0.88798 0.90644 0.90968 0.91379 0.92626 0.93011 0.93743 0.94601 0.95103 0.95395 0.96545 0.97095 0.99143 1.01240 1.01900 1.07886 1.09777 1.11299 1.12386 1.13002 1.13936 1.14338 1.15312 1.16145 1.17718 1.19748 1.20027 1.21640 1.24392 1.25709 1.26120 1.27464 1.28545 1.29709 1.31928 1.33247 1.34179 1.34895 1.36097 1.39406 1.41357 1.42944 1.44760 1.44962 1.45922 1.47371 1.48133 1.49452 1.52509 1.52737 1.54184 1.55742 1.58057 1.58693 1.60147 1.64103 1.66278 1.68760 1.72528 1.77369 1.77627 1.84163 1.84693 1.89266 1.90225 1.90679 1.91481 1.96473 1.96557 2.02369 2.04755 2.07388 2.11250 2.12316 2.14960 2.15679 2.18065 2.18869 2.20695 2.24296 2.26121 2.29126 2.32099 2.36369 2.38505 2.40590 2.40878 2.42289 2.43507 2.48732 2.50661 2.53860 2.57440 2.61553 2.64510 2.65993 2.66357 2.67316 2.73732 2.74271 2.93598 2.96493 2.97219 2.98957 2.99293 2.99754 3.00191 3.00742 3.01367 3.01718 3.02579 3.03852 3.04755 3.06383 3.08554 3.13105 3.13980 3.16180 3.16311 3.16812 3.16830 3.17941 3.18419 3.20167 3.23512 3.24931 3.43060 3.53860 3.55101 3.55227 3.57717 3.58036 3.59751 3.61315 3.62792 3.70986 3.73169 3.73505 3.75584 3.76700 3.77722 3.78766 3.80588 3.81953 3.83832 4.80870 4.81592 4.84002 4.85215 4.86497 4.87281 4.88596 4.90805 5.00845 5.19738 5.23212 5.24039 5.25021 5.25530 5.30485 5.33473 5.36815 5.48450 5.49058 5.52170 5.52725 5.54412 5.55565 5.56448 5.58720 5.61027 5.74117 49.71523 49.73120 49.74744 49.75303 49.76110 49.77627 49.79555 49.81091 49.84434 1-A. 1.6552 1.2418 1.0892 2.3384 -11.7015 -17.2701 -42.8305 -3.1189 -3.6540 2.9180 12.2325 6.6640 -18.8965 -3.1189 -3.6540 2.9180 163.8524 74.3604 24.2759 -59.9444 22.0043 -23.3229 3.6052 -6.7039 -0.3177 -23.4520 -406.6067 -390.7602 -323.4655 98.3994 -199.9153 -234.5850 44.2265 22.7954 31.7195 -385.9003 -315.6847 -177.8066 -40.7454 24.3286 9.8447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0807,1.311,-2.6114;-3.6098,.862,-3.2793;-3.3792,2.2268,-2.5974;.9946,1.3351,.6931;2.1467,1.4561,-1.7342;-1.8976,-1.5607,4.9639;2.5607,-1.4592,-.0586;1.6631,-1.8205,-.1887;.0027,1.258,.8286;-.2022,.415,1.451;3.1159,-2.1644,.2869;-.3917,1.052,-.0852;1.5343,1.4173,-2.4882;2.0581,1.3717,-3.2934;2.5356,1.1697,.1516;3.2639,1.6123,.6015;-2.1771,-1.2255,4.1051;-3.0624,-.866,4.225;-.4159,-.8059,2.0945;-1.0771,-.9391,2.8092;-.4992,-1.5082,1.4258;-.1783,-2.0138,-.4112;-.4873,-1.2608,-.9621;-.5089,-2.8194,-.8236;-.7438,.4524,-1.5092;.0083,.7658,-2.0687;-1.5807,.7542,-1.9276;2.7144,.1924,.154; 0.000000 0.963144 0.000000 0.963313 1.542983 0.000000 5.246718 6.099514 5.545474 0.000000 5.302413 5.989743 5.645710 2.689510 0.000000 8.187258 8.760781 8.585615 5.915257 8.385777 0.000000 6.783527 7.337319 7.437376 3.290278 3.387967 6.716536 0.000000 6.178932 6.674671 6.899775 3.343932 3.654896 6.268576 0.976245 0.000000 4.619941 5.484716 4.910520 1.004098 3.347227 5.353184 3.835907 3.642678 0.000000 5.058835 5.847017 5.455778 1.689211 4.092268 4.372395 3.664046 3.341442 1.067748 0.000000 7.673035 8.192152 8.353862 4.112271 4.258162 6.882811 0.961646 1.566822 4.658115 4.360918 0.000000 3.698548 4.538101 4.076299 1.614870 3.053855 5.881037 3.876044 3.533259 1.016426 1.673798 4.773507 0.000000 4.617835 5.234104 4.980903 3.227728 0.972093 8.728082 3.902700 3.973353 3.656818 4.420098 4.799059 3.101190 0.000000 5.184209 5.690801 5.547968 4.126021 1.563961 9.613985 4.327884 4.470451 4.607453 5.341682 5.142071 4.049256 0.961686 0.000000 6.260749 7.044995 6.607525 1.641684 1.946730 7.089819 2.637424 3.133354 2.623300 3.123042 3.386841 2.939258 2.834184 3.483817 0.000000 7.118093 7.929144 7.398723 2.288011 2.593849 7.465909 3.219435 3.869231 3.288264 3.764209 3.792649 3.761560 3.546198 4.084320 0.963712 0.000000 7.236156 7.806411 7.634584 5.315899 7.744922 0.963303 6.311736 5.791208 4.653499 3.692676 6.593611 5.092462 8.014402 8.911814 6.601255 7.066390 0.000000 7.174673 7.720116 7.497366 5.811917 8.248516 1.544419 7.093643 6.536177 5.043945 4.185261 7.440734 5.421111 8.450401 9.367623 7.216175 7.700248 0.962947 0.000000 5.807599 6.470022 6.323954 2.921884 5.132487 3.316371 3.731337 3.250339 2.457134 1.396533 4.193583 2.864151 5.454085 6.316018 4.048313 4.649508 2.705640 3.397982 0.000000 6.201610 6.835806 6.674824 3.733887 6.063996 2.387937 4.661383 4.156082 3.148957 2.107987 5.044233 3.579302 6.358785 7.239522 4.955910 5.498025 1.723795 2.439465 0.982705 0.000000 5.559711 6.118100 6.199185 3.294333 5.076709 3.804808 3.401288 2.716543 2.874111 1.946145 3.846595 2.974702 5.292693 6.091291 4.243155 4.957648 3.173995 3.849392 0.973374 1.603679 0.000000 4.931406 5.317068 5.745212 3.716238 4.381325 5.661554 2.816758 1.864887 3.503583 3.060666 3.370716 3.090437 4.361123 4.976941 4.220987 5.101322 5.001410 5.579409 2.791858 3.512001 1.932145 0.000000 4.007490 4.430107 4.816680 3.416732 3.862044 6.098822 3.185273 2.352799 3.129082 2.951686 3.919083 2.475236 3.686208 4.340979 4.035512 4.977053 5.341627 5.804501 3.091088 3.830634 2.400625 0.982816 0.000000 5.183697 5.403620 6.070349 4.671266 5.114807 6.083389 3.443504 2.473595 4.429136 3.966017 3.847237 3.942906 4.989542 5.500439 5.112030 5.992105 5.442014 5.985320 3.546605 4.129852 2.603636 0.963488 1.564928 0.000000 2.722684 3.393364 3.358250 2.941304 3.068032 6.876385 4.083920 3.564117 2.582996 3.009608 4.997047 1.584701 2.660669 3.446608 3.745321 4.675712 6.032454 6.324157 3.831164 4.549279 3.538041 2.758166 1.816626 3.351123 0.000000 3.183316 3.816472 3.726783 2.987317 2.271758 7.648672 3.937805 3.600260 2.938829 3.543407 4.877701 2.043557 1.711439 2.463465 3.388240 4.294798 6.845251 7.190427 4.470203 5.280021 4.199995 3.241684 2.361676 3.830405 0.988396 0.000000 1.739932 2.440451 2.418965 3.719893 3.797853 7.276755 5.054135 4.491718 3.218348 3.664745 5.956544 2.212859 3.233812 3.935505 4.630349 5.532022 6.377164 6.532544 4.468577 5.055471 4.187244 3.453719 2.487598 3.890847 0.983172 1.595362 0.000000 6.517743 7.227079 6.988557 2.133983 2.341853 6.890502 1.672369 2.296576 2.990635 3.199727 2.394432 3.231699 3.142257 3.702075 0.993457 1.586943 6.445852 7.145926 3.815886 4.765082 3.851849 3.681658 3.688906 4.518438 3.846125 3.548486 4.805883 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9515,3.7703,.0657;-2.2258,4.3548,.7803;-2.2008,4.208,-.7554;-.1723,-.89,-1.5603;-2.6833,-1.417,-.7536;5.4958,.4132,-.4812;-.2202,-2.691,1.1929;.0501,-1.8618,1.6315;.2522,.0167,-1.4829;1.1764,-.0722,-.9557;.1962,-3.4216,1.6593;-.3684,.5696,-.8977;-3.1649,-.6636,-.3723;-4.0049,-.9888,-.0355;-1.0167,-2.2709,-1.2861;-.9881,-2.9974,-1.9186;4.6883,.9348,-.4188;4.905,1.8166,-.7394;2.264,-.2213,-.0924;3.1295,.2261,-.2208;1.9604,-.1067,.8252;.4379,-.0783,2.0145;-.2465,.4715,1.5726;.4684,.197,2.9373;-1.3035,1.1324,.2512;-2.125,.5928,.1463;-1.5543,2.0816,.1995;-.6966,-2.6079,-.4081; 0.6899154 0.5059290 0.3704371 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. 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= 2.26D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 6.51201603e-01 4.88547569e-01 4.28516246e-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 0.002042658 -0.001313652 0.002109704 -0.002882424 -0.002097052 -0.002258028 -0.000693668 0.003978256 -0.000636627 -0.001547011 0.000192143 0.000570352 0.003060218 0.000728338 0.003592827 -0.000235025 -0.002772448 0.003134737 -0.000234975 0.002127583 -0.000973555 -0.002766181 -0.002090167 -0.000249474 0.000051916 0.001090510 -0.000414432 0.000555283 0.001768296 -0.001060529 0.002391248 -0.002679226 0.001394206 0.000500676 0.000141083 0.001614579 -0.002581202 -0.000024919 0.000476068 0.002050660 -0.000751834 -0.003315598 -0.001650908 0.001368418 -0.002533021 0.002492387 0.001622181 0.000865083 0.001923603 0.000053771 -0.002513621 -0.002876964 0.002764435 0.000986388 0.000123170 -0.000579630 0.001094458 0.000016613 -0.000708677 0.000418526 0.000143678 -0.002381897 -0.002116666 0.002709943 0.001783475 0.003997960 -0.002063490 0.001949280 -0.001900070 -0.001155622 -0.002942334 -0.001381388 -0.000017030 -0.000914829 0.000145255 -0.000664064 0.000146880 -0.000893291 -0.000070744 -0.000287225 -0.000288965 0.001377257 -0.000170759 0.000135123 0.003997960 0.001779958 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657720494243 -688.657720890190 -0.000000395947 -688.657720889373 0.000000000817 -688.657720895629 -0.000000006256 -688.657720895756 -0.000000000127 -688.657720895766 -0.000000000010 -688.657720896 6 6.864465047678e+02 -2.795203309046e+03 8.307556604538e+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) PT11406.700S Tue Aug 1 12:16:35 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 -0.607109 0.305089 0.301014 0.423077 0.326327 0.304067 -0.633224 0.363050 -0.541536 0.470059 0.300210 0.388669 -0.587689 0.289163 -0.743956 0.332694 -0.593929 0.298519 -0.724139 0.498016 0.345917 -0.682251 0.357782 0.324333 -0.899865 0.435454 0.530400 0.419860 1.00000 -19.30412 -19.27240 -19.26917 -19.26900 -19.26623 -19.26007 -19.25896 -19.25205 -19.24973 -1.21178 -1.16230 -1.16166 -1.15972 -1.15632 -1.14782 -1.14189 -1.13646 -1.13213 -0.71278 -0.70553 -0.69264 -0.68528 -0.67942 -0.67829 -0.67665 -0.67505 -0.66649 -0.66269 -0.58470 -0.56488 -0.56027 -0.54116 -0.53935 -0.52359 -0.51489 -0.50851 -0.49874 -0.47384 -0.46952 -0.46544 -0.45997 -0.45947 -0.45775 -0.44635 -0.44385 -0.12311 -0.09870 -0.09579 -0.08487 -0.06634 -0.05690 -0.04206 -0.02329 -0.01707 -0.01399 -0.00776 -0.00162 -0.00050 0.01521 0.01892 0.02090 0.02491 0.03233 0.03827 0.04364 0.05490 0.06070 0.06385 0.06830 0.07558 0.08212 0.08407 0.08586 0.10200 0.10258 0.10667 0.10930 0.12063 0.12546 0.13252 0.13577 0.14253 0.15299 0.15495 0.15660 0.16513 0.17129 0.17951 0.18892 0.19848 0.20180 0.21565 0.21802 0.23065 0.24909 0.26577 0.30345 0.31408 0.33754 0.35740 0.36534 0.37122 0.38383 0.38862 0.39672 0.40491 0.41033 0.42038 0.42326 0.44488 0.45004 0.46544 0.47709 0.48851 0.50397 0.51398 0.53500 0.54993 0.56425 0.77178 0.77660 0.78597 0.79437 0.81671 0.82619 0.83224 0.84250 0.86280 0.87018 0.87862 0.88837 0.89033 0.90638 0.91355 0.91825 0.93018 0.93215 0.93941 0.94850 0.95113 0.95618 0.96169 0.97715 0.99923 1.01373 1.01684 1.08639 1.10965 1.12530 1.12715 1.12837 1.13658 1.15169 1.16062 1.17420 1.18051 1.19220 1.19743 1.22591 1.25056 1.27063 1.28079 1.28542 1.29589 1.31639 1.32883 1.33401 1.35289 1.36030 1.36756 1.38730 1.39244 1.42405 1.43307 1.44388 1.45150 1.46887 1.48250 1.49120 1.51009 1.51553 1.54615 1.55671 1.57510 1.58465 1.60739 1.65179 1.67612 1.70617 1.74034 1.77205 1.78780 1.84723 1.85015 1.89773 1.90155 1.90712 1.91868 1.95278 1.95621 2.03910 2.05922 2.10431 2.10565 2.13782 2.14625 2.18164 2.20718 2.21821 2.23037 2.24262 2.24766 2.25771 2.29937 2.33769 2.34411 2.39703 2.41801 2.43484 2.43639 2.46981 2.51600 2.52926 2.57331 2.61330 2.63761 2.65394 2.66528 2.68071 2.71300 2.73622 2.93937 2.95394 2.95486 2.95692 2.97045 2.98296 2.99830 3.00205 3.00604 3.01503 3.02286 3.02981 3.03473 3.04105 3.05589 3.10255 3.14208 3.15351 3.15886 3.16695 3.18565 3.18786 3.19083 3.21139 3.24097 3.24565 3.45166 3.55862 3.56047 3.56200 3.57768 3.59924 3.61039 3.61827 3.61932 3.69779 3.72650 3.73075 3.74043 3.77063 3.77420 3.78604 3.81598 3.81924 3.82905 4.80277 4.80430 4.83952 4.84208 4.85936 4.87779 4.88936 4.90899 4.98660 5.19748 5.23864 5.24696 5.25255 5.26003 5.31618 5.32863 5.35277 5.48601 5.48905 5.51499 5.52878 5.53621 5.53856 5.55187 5.58801 5.59427 5.72085 49.71679 49.72988 49.74441 49.75425 49.76555 49.77712 49.80101 49.81042 49.84282 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 -0.622640 0.308246 0.304479 0.417177 0.343801 0.304914 -0.669097 0.365025 -0.530224 0.481778 0.319499 0.385607 -0.650202 0.318143 -0.726841 0.340099 -0.618375 0.308798 -0.754695 0.522865 0.348605 -0.681675 0.357198 0.326978 -0.863501 0.419124 0.529684 0.415231 1.00000 4.85406757e-01 7.16828129e-01 3.92294452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2338 1.8220 0.9971 2.4158 -5.7520 -12.6291 -43.4854 -1.4073 -2.6067 1.8774 14.8701 7.9931 -22.8632 -1.4073 -2.6067 1.8774 149.5233 64.2734 31.1715 -58.5869 56.0282 -26.6146 2.1749 -8.6839 -8.1876 -21.2427 -308.9700 -414.9567 -332.7272 219.4431 -208.9228 -266.0985 2.3979 27.4895 26.4729 -236.3414 -369.1922 -156.5701 -41.1997 14.5095 -16.5738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6577209 4.34E-9 6.413E-6 5.7896925,-13.995725,8.2060325,-0.4437027,-0.5714523,-9.0081204 C01 [X(H19O9)] -0.8467239 -0.4188829 0.1046563 -0.000013561 0.000008909 -0.000001556 0.000003813 -0.000007343 -0.000000117 0.000001740 0.000001131 0.000001196 -0.000002137 0.000011256 -0.000009810 0.000000077 0.000000360 0.000003986 0.000002674 -0.000001392 0.000000957 -0.000001528 -0.000000658 0.000000534 -0.000001394 -0.000002318 -0.000000551 0.000006413 0.000006132 0.000008129 -0.000008036 -0.000021652 0.000007672 0.000000586 -0.000002601 -0.000001074 0.000000585 0.000000285 -0.000007349 -0.000000277 0.000000400 0.000002271 -0.000002492 -0.000000066 -0.000004700 0.000005466 -0.000009863 -0.000007615 -0.000001955 0.000002667 0.000004067 0.000002057 -0.000004827 0.000006548 -0.000000275 0.000002731 -0.000005758 0.000014511 0.000022169 0.000000217 -0.000009359 -0.000003008 -0.000000007 -0.000005271 -0.000008097 -0.000003382 -0.000004552 -0.000003400 -0.000007489 0.000005365 0.000003679 0.000005674 0.000000658 -0.000001277 0.000001185 -0.000000741 -0.000008989 0.000012903 0.000002172 0.000007991 -0.000007548 0.000005885 -0.000005094 -0.000002522 -0.000000424 0.000012871 0.000004141 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0807,1.311,-2.6114;-3.6098,.862,-3.2793;-3.3792,2.2268,-2.5974;.9946,1.3351,.6931;2.1467,1.4561,-1.7342;-1.8976,-1.5607,4.9639;2.5607,-1.4592,-.0586;1.6631,-1.8205,-.1887;.0027,1.258,.8286;-.2022,.415,1.451;3.1159,-2.1644,.2869;-.3917,1.052,-.0852;1.5343,1.4173,-2.4882;2.0581,1.3717,-3.2934;2.5356,1.1697,.1516;3.2639,1.6123,.6015;-2.1771,-1.2255,4.1051;-3.0624,-.866,4.225;-.4159,-.8059,2.0945;-1.0771,-.9391,2.8092;-.4992,-1.5082,1.4258;-.1783,-2.0138,-.4112;-.4873,-1.2608,-.9621;-.5089,-2.8194,-.8236;-.7438,.4524,-1.5092;.0083,.7658,-2.0687;-1.5807,.7542,-1.9276;2.7144,.1924,.154; Gaussian 16 GINC-CIBELES2-250 LAMSABHI Optimization basicity/ CONF116 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:-3.0807,1.311,-2.6114;-3.6098,.862,-3.2793;-3.3792,2.2268,-2.5974;.9946,1.3351,.6931;2.1467,1.4561,-1.7342;-1.8976,-1.5607,4.9639;2.5607,-1.4592,-.0586;1.6631,-1.8205,-.1887;.0027,1.258,.8286;-.2022,.415,1.451;3.1159,-2.1644,.2869;-.3917,1.052,-.0852;1.5343,1.4173,-2.4882;2.0581,1.3717,-3.2934;2.5356,1.1697,.1516;3.2639,1.6123,.6015;-2.1771,-1.2255,4.1051;-3.0624,-.866,4.225;-.4159,-.8059,2.0945;-1.0771,-.9391,2.8092;-.4992,-1.5082,1.4258;-.1783,-2.0138,-.4112;-.4873,-1.2608,-.9621;-.5089,-2.8194,-.8236;-.7438,.4524,-1.5092;.0083,.7658,-2.0687;-1.5807,.7542,-1.9276;2.7144,.1924,.154; Optimization basicity/ CONF116 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/CONF116/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 1 1 1 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 27 9 15 13 17 8 11 28 22 10 12 19 25 14 26 16 28 18 20 20 21 23 24 25 26 27 0.9631 0.9633 1.7399 1.0041 1.6417 0.9721 0.9633 0.9762 0.9616 1.6724 1.8649 1.0677 1.0164 1.3965 1.5847 0.9617 1.7114 0.9637 0.9935 0.9629 1.7238 0.9827 0.9734 0.9828 0.9635 1.8166 0.9884 0.9832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 9 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 8 8 23 22 12 12 12 23 23 26 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 25 25 25 3 27 27 15 11 28 28 10 12 12 14 26 26 16 28 28 18 20 20 20 21 21 23 24 24 25 23 26 27 26 27 27 106.4406 126.6527 124.4451 164.5941 107.9007 117.8298 128.715 109.199 106.1123 106.8284 107.9485 112.7532 132.2863 120.6086 105.5018 108.3459 106.5998 122.8774 128.1831 123.8176 109.1026 110.1374 107.3303 118.4609 107.0332 159.3508 93.14 102.6855 117.0862 111.2313 122.5398 108.0323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 9 9 17 13 1 7 7 9 9 17 13 1 7 8 10 12 20 26 27 28 8 10 12 20 26 27 28 22 19 25 19 25 25 15 22 19 25 19 25 25 15 4 7 5 1 4 17 1 4 7 5 1 4 17 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 164.5298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9297 173.3143 182.8781 159.7156 178.2648 162.6847 176.6778 185.2734 167.5993 180.9884 180.5213 181.2867 179.7294 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 2 2 2 3 3 3 15 15 9 9 8 8 11 11 11 11 28 28 4 4 12 12 4 4 4 10 10 10 5 5 5 14 14 14 6 6 18 18 8 24 22 22 22 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 22 22 23 23 23 25 25 25 25 25 25 9 9 15 15 15 15 15 15 22 22 22 22 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 25 25 25 12 23 26 12 23 26 10 12 16 28 4 16 4 16 23 24 23 24 20 21 20 21 23 26 27 23 26 27 12 23 27 12 23 27 10 21 10 21 25 25 12 26 27 -156.6861 -44.1787 88.2712 42.7817 155.2892 -72.261 84.4546 -30.3597 -175.4694 -52.5402 25.2751 156.9779 -124.9795 6.7233 -166.6257 -45.7405 38.8392 159.7244 141.0111 -87.9142 -107.1021 23.9726 88.6674 -22.7634 -142.669 -24.1527 -135.5834 104.511 27.7025 -65.691 148.6841 172.0822 78.6887 -66.9363 -121.8394 104.9167 38.5805 -94.6635 -53.3059 178.5439 -18.0229 86.8845 -143.188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00026 0.00029 0.00046 0.00058 0.00074 0.00109 0.00159 0.00232 0.00253 0.00304 0.00398 0.00484 0.00537 0.00685 0.00845 0.00911 0.00988 0.01123 0.01149 0.01214 0.01236 0.01255 0.01341 0.01375 0.01404 0.01499 0.01625 0.01685 0.01725 0.01795 0.01897 0.01988 0.02134 0.02169 0.02201 0.02280 0.02598 0.02944 0.02988 0.03481 0.03796 0.04216 0.04576 0.05118 0.05569 0.06107 0.06959 0.07043 0.07977 0.08501 0.09532 0.10080 0.10249 0.10263 0.11116 0.12287 0.28023 0.31486 0.39405 0.40266 0.43700 0.45501 0.46505 0.46770 0.47032 0.47309 0.48540 0.49905 0.53425 0.53455 0.53489 0.53559 0.53965 0.54021 0.54214 0.54250 0.59827 Angle between quadratic step and forces= 76.48 degrees. 1 2 0.00070583 0.00000055 0.00000064 0.00000029 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 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 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 1.82008 1.82040 3.28799 1.89747 3.10233 1.83699 1.82038 1.84484 1.81725 3.16032 3.52413 2.01775 1.92077 2.63906 2.99465 1.81732 3.23415 1.82115 1.87736 1.81971 3.25750 1.85704 1.83941 1.85725 1.82073 3.43293 1.86780 1.85793 1.85774 2.21051 2.17198 2.87271 1.88322 2.05652 2.24650 1.90588 1.85201 1.86451 1.88406 1.96791 2.30883 2.10502 1.84135 1.89099 1.86052 2.14461 2.23722 2.16102 1.90420 1.92226 1.87327 2.06753 1.86808 2.78120 1.62560 1.79220 2.04354 1.94135 2.13872 1.88552 2.87159 3.01819 3.02491 3.19182 2.78756 3.11131 2.83938 3.08361 3.23363 2.92516 3.15884 3.15069 3.16405 3.13687 -2.73469 -0.77106 1.54062 0.74668 2.71031 -1.26119 1.47401 -0.52988 -3.06252 -0.91700 0.44113 2.73978 -2.18130 0.11734 -2.90817 -0.79832 0.67787 2.78772 2.46111 -1.53439 -1.86928 0.41840 1.54754 -0.39730 -2.49004 -0.42154 -2.36638 1.82406 0.48350 -1.14652 2.59503 3.00340 1.37338 -1.16826 -2.12650 1.83114 0.67336 -1.65219 -0.93036 3.11618 -0.31456 1.51642 -2.49910 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00047 -0.00007 0.00051 0.00001 0.00000 -0.00001 -0.00001 0.00054 0.00008 0.00043 -0.00007 -0.00093 0.00037 0.00000 -0.00005 0.00000 -0.00009 0.00000 -0.00026 0.00005 0.00005 0.00001 -0.00000 -0.00035 0.00002 -0.00002 0.00003 -0.00044 0.00009 -0.00005 0.00005 0.00059 0.00064 0.00013 -0.00007 -0.00004 0.00005 0.00011 -0.00010 -0.00031 -0.00012 -0.00003 0.00005 0.00013 -0.00043 -0.00022 -0.00005 -0.00006 -0.00033 0.00031 0.00006 0.00033 0.00007 -0.00018 0.00004 0.00044 -0.00028 -0.00005 -0.00039 0.00026 -0.00002 0.00006 -0.00005 -0.00007 -0.00021 0.00004 -0.00012 -0.00026 0.00019 -0.00001 -0.00005 -0.00004 0.00006 -0.00007 0.00027 0.00129 0.00116 0.00150 -0.00145 -0.00143 0.00153 0.00117 0.00018 -0.00039 -0.00330 -0.00387 0.00256 0.00256 -0.00022 -0.00022 0.00025 -0.00013 0.00029 -0.00010 0.00034 -0.00010 0.00003 0.00029 -0.00015 -0.00003 0.00067 0.00066 0.00059 0.00097 0.00096 0.00089 -0.00020 0.00020 -0.00116 -0.00076 -0.00066 -0.00087 0.00065 0.00055 0.00068 0.00000 -0.00000 0.00047 -0.00007 0.00051 0.00001 0.00000 -0.00001 -0.00001 0.00054 0.00008 0.00043 -0.00007 -0.00093 0.00037 0.00000 -0.00005 0.00000 -0.00009 0.00000 -0.00026 0.00005 0.00005 0.00001 -0.00000 -0.00035 0.00002 -0.00002 0.00003 -0.00044 0.00009 -0.00005 0.00004 0.00059 0.00063 0.00013 -0.00007 -0.00004 0.00005 0.00011 -0.00010 -0.00031 -0.00012 -0.00003 0.00005 0.00013 -0.00043 -0.00022 -0.00005 -0.00006 -0.00033 0.00031 0.00006 0.00033 0.00007 -0.00018 0.00004 0.00044 -0.00028 -0.00005 -0.00039 0.00026 -0.00002 0.00006 -0.00005 -0.00007 -0.00021 0.00004 -0.00012 -0.00026 0.00019 -0.00001 -0.00005 -0.00004 0.00006 -0.00007 0.00027 0.00129 0.00116 0.00150 -0.00145 -0.00143 0.00153 0.00117 0.00018 -0.00039 -0.00330 -0.00387 0.00256 0.00256 -0.00022 -0.00022 0.00025 -0.00013 0.00029 -0.00010 0.00034 -0.00010 0.00003 0.00029 -0.00015 -0.00003 0.00067 0.00066 0.00059 0.00097 0.00096 0.00089 -0.00020 0.00020 -0.00116 -0.00076 -0.00066 -0.00087 0.00065 0.00055 0.00068 1.82008 1.82040 3.28847 1.89740 3.10284 1.83700 1.82038 1.84482 1.81724 3.16086 3.52420 2.01818 1.92070 2.63813 2.99502 1.81733 3.23411 1.82115 1.87728 1.81971 3.25725 1.85709 1.83946 1.85727 1.82072 3.43257 1.86782 1.85791 1.85777 2.21007 2.17206 2.87266 1.88327 2.05711 2.24713 1.90601 1.85194 1.86447 1.88411 1.96803 2.30873 2.10470 1.84124 1.89096 1.86057 2.14474 2.23679 2.16081 1.90415 1.92220 1.87294 2.06784 1.86814 2.78153 1.62567 1.79202 2.04358 1.94179 2.13844 1.88547 2.87120 3.01845 3.02489 3.19188 2.78752 3.11124 2.83917 3.08365 3.23351 2.92490 3.15903 3.15068 3.16400 3.13683 -2.73463 -0.77113 1.54090 0.74797 2.71146 -1.25969 1.47256 -0.53131 -3.06098 -0.91583 0.44131 2.73939 -2.18461 0.11347 -2.90561 -0.79576 0.67765 2.78750 2.46136 -1.53452 -1.86900 0.41830 1.54788 -0.39739 -2.49001 -0.42126 -2.36653 1.82404 0.48417 -1.14586 2.59562 3.00437 1.37433 -1.16737 -2.12669 1.83134 0.67220 -1.65295 -0.93102 3.11531 -0.31391 1.51697 -2.49842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003427 0.000706 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.415628e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 589.3669438871 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) -0.0235209585 0.000000 0.963144 0.000000 0.963313 1.542983 0.000000 5.246718 6.099514 5.545474 0.000000 5.302413 5.989743 5.645710 2.689510 0.000000 8.187258 8.760781 8.585615 5.915257 8.385777 0.000000 6.783527 7.337319 7.437376 3.290278 3.387967 6.716536 0.000000 6.178932 6.674671 6.899775 3.343932 3.654896 6.268576 0.976245 0.000000 4.619941 5.484716 4.910520 1.004098 3.347227 5.353184 3.835907 3.642678 0.000000 5.058835 5.847017 5.455778 1.689211 4.092268 4.372395 3.664046 3.341442 1.067748 0.000000 7.673035 8.192152 8.353862 4.112271 4.258162 6.882811 0.961646 1.566822 4.658115 4.360918 0.000000 3.698548 4.538101 4.076299 1.614870 3.053855 5.881037 3.876044 3.533259 1.016426 1.673798 4.773507 0.000000 4.617835 5.234104 4.980903 3.227728 0.972093 8.728082 3.902700 3.973353 3.656818 4.420098 4.799059 3.101190 0.000000 5.184209 5.690801 5.547968 4.126021 1.563961 9.613985 4.327884 4.470451 4.607453 5.341682 5.142071 4.049256 0.961686 0.000000 6.260749 7.044995 6.607525 1.641684 1.946730 7.089819 2.637424 3.133354 2.623300 3.123042 3.386841 2.939258 2.834184 3.483817 0.000000 7.118093 7.929144 7.398723 2.288011 2.593849 7.465909 3.219435 3.869231 3.288264 3.764209 3.792649 3.761560 3.546198 4.084320 0.963712 0.000000 7.236156 7.806411 7.634584 5.315899 7.744922 0.963303 6.311736 5.791208 4.653499 3.692676 6.593611 5.092462 8.014402 8.911814 6.601255 7.066390 0.000000 7.174673 7.720116 7.497366 5.811917 8.248516 1.544419 7.093643 6.536177 5.043945 4.185261 7.440734 5.421111 8.450401 9.367623 7.216175 7.700248 0.962947 0.000000 5.807599 6.470022 6.323954 2.921884 5.132487 3.316371 3.731337 3.250339 2.457134 1.396533 4.193583 2.864151 5.454085 6.316018 4.048313 4.649508 2.705640 3.397982 0.000000 6.201610 6.835806 6.674824 3.733887 6.063996 2.387937 4.661383 4.156082 3.148957 2.107987 5.044233 3.579302 6.358785 7.239522 4.955910 5.498025 1.723795 2.439465 0.982705 0.000000 5.559711 6.118100 6.199185 3.294333 5.076709 3.804808 3.401288 2.716543 2.874111 1.946145 3.846595 2.974702 5.292693 6.091291 4.243155 4.957648 3.173995 3.849392 0.973374 1.603679 0.000000 4.931406 5.317068 5.745212 3.716238 4.381325 5.661554 2.816758 1.864887 3.503583 3.060666 3.370716 3.090437 4.361123 4.976941 4.220987 5.101322 5.001410 5.579409 2.791858 3.512001 1.932145 0.000000 4.007490 4.430107 4.816680 3.416732 3.862044 6.098822 3.185273 2.352799 3.129082 2.951686 3.919083 2.475236 3.686208 4.340979 4.035512 4.977053 5.341627 5.804501 3.091088 3.830634 2.400625 0.982816 0.000000 5.183697 5.403620 6.070349 4.671266 5.114807 6.083389 3.443504 2.473595 4.429136 3.966017 3.847237 3.942906 4.989542 5.500439 5.112030 5.992105 5.442014 5.985320 3.546605 4.129852 2.603636 0.963488 1.564928 0.000000 2.722684 3.393364 3.358250 2.941304 3.068032 6.876385 4.083920 3.564117 2.582996 3.009608 4.997047 1.584701 2.660669 3.446608 3.745321 4.675712 6.032454 6.324157 3.831164 4.549279 3.538041 2.758166 1.816626 3.351123 0.000000 3.183316 3.816472 3.726783 2.987317 2.271758 7.648672 3.937805 3.600260 2.938829 3.543407 4.877701 2.043557 1.711439 2.463465 3.388240 4.294798 6.845251 7.190427 4.470203 5.280021 4.199995 3.241684 2.361676 3.830405 0.988396 0.000000 1.739932 2.440451 2.418965 3.719893 3.797853 7.276755 5.054135 4.491718 3.218348 3.664745 5.956544 2.212859 3.233812 3.935505 4.630349 5.532022 6.377164 6.532544 4.468577 5.055471 4.187244 3.453719 2.487598 3.890847 0.983172 1.595362 0.000000 6.517743 7.227079 6.988557 2.133983 2.341853 6.890502 1.672369 2.296576 2.990635 3.199727 2.394432 3.231699 3.142257 3.702075 0.993457 1.586943 6.445852 7.145926 3.815886 4.765082 3.851849 3.681658 3.688906 4.518438 3.846125 3.548486 4.805883 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9515,3.7703,.0657;-2.2258,4.3548,.7803;-2.2008,4.208,-.7554;-.1723,-.89,-1.5603;-2.6833,-1.417,-.7536;5.4958,.4132,-.4812;-.2202,-2.691,1.1929;.0501,-1.8618,1.6315;.2522,.0167,-1.4829;1.1764,-.0722,-.9557;.1962,-3.4216,1.6593;-.3684,.5696,-.8977;-3.1649,-.6636,-.3723;-4.0049,-.9888,-.0355;-1.0167,-2.2709,-1.2861;-.9881,-2.9974,-1.9186;4.6883,.9348,-.4188;4.905,1.8166,-.7394;2.264,-.2213,-.0924;3.1295,.2261,-.2208;1.9604,-.1067,.8252;.4379,-.0783,2.0145;-.2465,.4715,1.5726;.4684,.197,2.9373;-1.3035,1.1324,.2512;-2.125,.5928,.1463;-1.5543,2.0816,.1995;-.6966,-2.6079,-.4081; 0.6899154 0.5059290 0.3704371 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= 2.26D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657720895772 -688.657720896 1 6.864465067577e+02 -2.795203305876e+03 8.307556552941e+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= 3.49D+01 1.34D+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= 1.31D+00 1.87D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.10D-02 1.03D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.15D-05 4.75D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.28D-08 2.90D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.53D-11 5.86D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.25D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.765 0.756 77.710 1.098 1.379 69.984 87.574 -0.388 89.218 0.785 1.796 85.100 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3898S Tue Aug 1 12:24:43 2023 -19.30412 -19.27240 -19.26917 -19.26900 -19.26623 -19.26007 -19.25896 -19.25205 -19.24973 -1.21178 -1.16230 -1.16166 -1.15972 -1.15632 -1.14782 -1.14189 -1.13646 -1.13213 -0.71278 -0.70553 -0.69264 -0.68528 -0.67942 -0.67830 -0.67665 -0.67505 -0.66649 -0.66269 -0.58470 -0.56488 -0.56027 -0.54116 -0.53935 -0.52359 -0.51489 -0.50851 -0.49874 -0.47384 -0.46952 -0.46544 -0.45997 -0.45947 -0.45775 -0.44635 -0.44385 -0.12311 -0.09870 -0.09579 -0.08487 -0.06634 -0.05690 -0.04206 -0.02329 -0.01707 -0.01399 -0.00776 -0.00162 -0.00050 0.01521 0.01892 0.02090 0.02491 0.03233 0.03827 0.04364 0.05490 0.06070 0.06385 0.06830 0.07558 0.08212 0.08407 0.08586 0.10200 0.10258 0.10667 0.10930 0.12063 0.12546 0.13252 0.13577 0.14253 0.15299 0.15495 0.15660 0.16513 0.17129 0.17951 0.18892 0.19848 0.20180 0.21565 0.21802 0.23065 0.24909 0.26577 0.30345 0.31408 0.33754 0.35740 0.36534 0.37122 0.38383 0.38862 0.39672 0.40491 0.41033 0.42038 0.42326 0.44488 0.45004 0.46544 0.47709 0.48851 0.50397 0.51398 0.53500 0.54993 0.56425 0.77178 0.77660 0.78597 0.79437 0.81671 0.82619 0.83224 0.84250 0.86280 0.87018 0.87862 0.88837 0.89033 0.90638 0.91355 0.91825 0.93018 0.93215 0.93941 0.94850 0.95113 0.95618 0.96169 0.97715 0.99923 1.01373 1.01684 1.08639 1.10965 1.12530 1.12715 1.12837 1.13658 1.15169 1.16062 1.17420 1.18051 1.19220 1.19743 1.22591 1.25056 1.27063 1.28079 1.28542 1.29589 1.31639 1.32883 1.33401 1.35289 1.36030 1.36756 1.38730 1.39244 1.42405 1.43307 1.44388 1.45150 1.46887 1.48250 1.49120 1.51009 1.51553 1.54615 1.55671 1.57510 1.58465 1.60739 1.65179 1.67612 1.70617 1.74034 1.77205 1.78780 1.84723 1.85015 1.89773 1.90155 1.90712 1.91868 1.95278 1.95621 2.03910 2.05922 2.10431 2.10565 2.13782 2.14625 2.18164 2.20718 2.21821 2.23037 2.24262 2.24766 2.25771 2.29937 2.33769 2.34411 2.39703 2.41801 2.43484 2.43639 2.46981 2.51600 2.52926 2.57331 2.61330 2.63761 2.65394 2.66528 2.68071 2.71300 2.73622 2.93937 2.95394 2.95486 2.95692 2.97045 2.98296 2.99830 3.00205 3.00604 3.01503 3.02286 3.02981 3.03473 3.04105 3.05589 3.10255 3.14208 3.15351 3.15886 3.16695 3.18565 3.18786 3.19083 3.21139 3.24097 3.24565 3.45166 3.55862 3.56047 3.56200 3.57768 3.59924 3.61039 3.61827 3.61932 3.69779 3.72650 3.73075 3.74043 3.77063 3.77420 3.78604 3.81598 3.81924 3.82905 4.80277 4.80430 4.83952 4.84208 4.85936 4.87779 4.88936 4.90899 4.98660 5.19748 5.23864 5.24696 5.25255 5.26003 5.31618 5.32863 5.35277 5.48601 5.48905 5.51499 5.52878 5.53621 5.53856 5.55187 5.58801 5.59427 5.72085 49.71679 49.72988 49.74441 49.75425 49.76555 49.77712 49.80101 49.81042 49.84282 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 -0.622640 0.308246 0.304479 0.417177 0.343801 0.304914 -0.669097 0.365025 -0.530224 0.481778 0.319499 0.385607 -0.650202 0.318143 -0.726841 0.340099 -0.618375 0.308798 -0.754695 0.522865 0.348605 -0.681675 0.357198 0.326978 -0.863501 0.419124 0.529684 0.415231 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 -0.009915 0.015426 0.754338 0.011742 0.028490 -0.004663 0.116775 0.002500 0.085308 1.00000 4.85406659e-01 7.16828283e-01 3.92294749e-01 7.97653166e+01 7.56008067e-01 7.77097610e+01 1.09764659e+00 1.37877105e+00 6.99840753e+01 -2.3949 -0.0009 -0.0005 0.0003 2.9795 3.3689 22.6021 33.2502 42.2256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6013 33.2492 42.2254 44.5743 54.7118 57.6161 73.3947 78.6406 83.5786 91.1882 102.9711 105.8243 142.1022 159.1522 171.9191 176.4226 181.3735 198.4827 205.3349 215.0979 238.2222 246.2803 265.1526 286.2495 291.3910 314.2416 318.7892 350.6774 376.2881 396.3310 424.9457 438.5482 458.3765 501.1860 539.0788 593.9009 629.7312 643.1218 695.9294 729.4497 769.2328 813.0302 831.4932 871.6480 902.0711 957.9914 988.9221 1067.6323 1457.9212 1611.1455 1629.2389 1634.6898 1636.9717 1651.2921 1657.1592 1666.4848 1677.6440 1724.2466 1810.5783 2098.6278 2864.0655 3110.3834 3291.9653 3372.0587 3457.2721 3473.1727 3510.7461 3592.4070 3672.3871 3676.3312 3814.2028 3815.4303 3858.0030 3862.0896 3888.2987 3892.2133 3909.8929 3911.9435 4.8943 4.3455 4.5489 4.8627 4.5249 5.0775 4.7744 4.9999 1.0354 1.1367 4.5047 4.3954 1.3595 4.6227 3.4840 1.3831 4.4214 3.6168 1.3095 1.1636 4.1776 4.5426 4.8387 3.4235 1.2491 1.5576 2.6154 3.3923 1.1156 1.2336 1.1188 3.2420 1.1611 1.0708 1.0825 1.0614 1.0616 1.0511 1.0587 1.0755 1.0336 1.0513 1.0596 1.0625 1.0605 1.0644 1.0303 1.0543 1.0790 1.0877 1.0814 1.0851 1.0876 1.0746 1.0731 1.0715 1.0674 1.0385 1.0430 1.1170 1.0856 1.0537 1.0655 1.0612 1.0776 1.0609 1.0586 1.0606 1.0694 1.0581 1.0445 1.0445 1.0668 1.0680 1.0704 1.0730 1.0835 1.0836 0.0015 0.0028 0.0048 0.0057 0.0080 0.0099 0.0152 0.0182 0.0043 0.0056 0.0281 0.0290 0.0162 0.0690 0.0607 0.0254 0.0857 0.0840 0.0325 0.0317 0.1397 0.1623 0.2004 0.1653 0.0625 0.0906 0.1566 0.2458 0.0931 0.1142 0.1190 0.3674 0.1437 0.1585 0.1854 0.2206 0.2480 0.2561 0.3021 0.3372 0.3603 0.4094 0.4316 0.4756 0.5084 0.5756 0.5937 0.7080 1.3512 1.6636 1.6912 1.7084 1.7171 1.7263 1.7362 1.7532 1.7701 1.8190 2.0144 2.8985 5.2468 6.0060 6.8030 7.1094 7.5885 7.5404 7.6871 8.0642 8.4976 8.4256 8.9533 8.9587 9.3554 9.3860 9.5348 9.5770 9.7594 9.7706 1.8972 0.7059 1.0026 2.5864 2.4511 1.0456 1.4406 0.5946 2.9804 15.0687 11.0845 1.1958 74.0326 21.0282 5.2741 107.2242 2.7323 37.9944 211.5593 277.4502 76.4618 72.1195 20.8070 35.5274 54.3459 4.9214 73.6385 38.7883 79.6214 11.5694 31.7602 69.9687 23.6889 19.6919 205.4122 147.5590 170.2010 96.8611 183.5927 49.9671 10.2818 149.8108 127.1529 67.5443 121.4122 155.7039 14.7813 84.0608 346.2922 92.2925 104.6326 85.8061 56.4132 40.7397 12.4481 60.4477 16.6355 76.7339 43.1768 3067.4213 1482.2260 976.3688 689.7023 1245.0134 1666.4485 967.3531 88.3248 525.8575 320.5535 562.8212 31.5984 27.5794 115.3764 96.8720 132.8429 136.1121 125.6823 128.3292 0.28 0.03 -0.04 0.31 0.05 -0.05 0.29 0.02 -0.04 -0.02 -0.09 0.01 -0.04 0.02 0.01 -0.08 0.46 0.07 -0.06 -0.08 0.01 -0.04 -0.08 0.01 0.00 -0.10 0.00 0.00 -0.10 0.00 -0.07 -0.08 0.01 0.01 -0.08 -0.00 -0.02 0.04 -0.00 -0.04 0.08 -0.03 -0.08 -0.06 0.02 -0.11 -0.06 0.02 -0.17 0.32 0.02 -0.32 0.33 -0.06 0.01 -0.06 -0.00 -0.06 0.06 -0.00 -0.01 -0.08 -0.01 0.00 -0.08 -0.00 0.02 -0.07 -0.00 0.01 -0.09 -0.00 0.04 -0.03 -0.00 0.02 0.01 -0.00 0.10 -0.01 -0.01 -0.08 -0.06 0.02 -0.02 0.00 -0.25 0.13 0.14 -0.31 -0.16 -0.15 -0.28 -0.04 0.07 -0.03 -0.03 0.02 0.17 0.01 -0.01 0.16 0.09 -0.06 -0.14 0.05 -0.06 -0.11 -0.03 0.06 0.00 -0.03 0.03 -0.02 0.24 -0.05 -0.26 -0.02 0.04 0.04 -0.00 -0.01 0.28 0.07 -0.07 0.41 -0.07 0.08 -0.07 -0.14 0.11 -0.11 0.01 -0.01 0.15 0.02 0.00 0.18 -0.02 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.05 -0.02 0.01 -0.07 0.00 0.03 -0.02 0.03 0.02 -0.13 0.02 0.02 0.03 0.05 0.02 0.02 0.12 0.01 0.03 -0.01 -0.01 0.02 -0.11 0.22 0.09 0.07 0.14 0.02 0.10 0.40 0.21 0.08 -0.07 -0.03 -0.01 -0.01 -0.10 0.04 -0.05 -0.16 0.07 0.26 -0.01 -0.03 0.12 0.03 -0.03 -0.11 -0.01 -0.05 -0.11 0.05 -0.05 0.46 0.06 -0.11 -0.12 -0.01 -0.06 -0.05 -0.10 -0.00 -0.09 -0.10 -0.10 0.01 -0.06 0.04 0.00 -0.06 0.05 -0.01 -0.09 0.07 0.09 -0.09 0.13 -0.11 0.11 -0.01 -0.08 0.06 -0.00 -0.12 0.13 -0.02 -0.11 0.07 -0.02 -0.13 0.02 -0.05 -0.16 0.09 -0.02 -0.12 -0.01 -0.07 -0.13 0.01 -0.06 -0.08 0.01 -0.04 0.09 -0.04 0.02 -0.07 0.01 0.15 -0.12 -0.11 0.23 -0.06 0.12 0.21 -0.03 -0.08 -0.08 -0.02 -0.03 0.10 0.05 0.05 0.42 -0.07 0.05 0.07 -0.02 0.06 0.01 -0.01 -0.08 -0.17 0.00 -0.06 -0.19 -0.11 0.05 0.10 0.02 -0.03 -0.18 0.02 -0.01 0.11 0.06 -0.00 0.22 -0.04 -0.05 0.04 -0.07 -0.08 0.08 0.03 0.04 0.26 0.05 -0.00 0.17 0.00 -0.05 -0.19 0.00 -0.03 -0.13 -0.03 -0.05 -0.19 0.08 0.07 -0.15 0.08 0.06 -0.17 0.15 0.15 -0.18 0.07 0.02 -0.14 0.06 0.01 -0.06 0.04 0.02 -0.08 -0.04 -0.01 0.05 -0.16 0.06 0.04 -0.17 0.01 0.09 -0.19 0.10 0.08 -0.01 -0.06 0.02 -0.01 0.10 0.01 -0.05 0.09 0.10 0.25 -0.03 -0.06 0.11 -0.00 -0.03 0.07 -0.10 0.02 0.04 -0.16 0.07 0.51 0.03 -0.19 0.09 -0.01 -0.04 0.03 0.15 -0.06 -0.04 0.24 -0.14 -0.09 -0.02 0.05 -0.16 -0.02 0.05 -0.12 -0.00 -0.01 -0.22 -0.04 -0.18 0.00 -0.20 0.09 -0.03 -0.15 0.06 -0.03 -0.11 0.07 -0.04 0.03 0.01 -0.01 0.05 -0.03 -0.09 0.02 0.01 0.08 0.09 -0.07 0.07 0.11 -0.08 0.08 0.09 -0.06 -0.01 -0.02 0.02 0.02 0.11 0.07 -0.05 0.00 0.13 0.09 0.23 0.11 0.09 0.02 -0.06 0.14 -0.09 0.09 -0.07 0.03 -0.13 -0.14 0.00 -0.02 -0.18 0.03 -0.03 0.11 0.01 -0.03 0.06 -0.03 0.07 -0.01 0.05 -0.06 0.08 0.04 -0.10 0.14 -0.15 0.21 0.24 -0.25 0.37 0.13 0.00 -0.10 0.14 0.01 -0.10 -0.10 -0.01 -0.12 -0.16 -0.01 -0.15 -0.02 -0.07 0.13 -0.03 -0.06 0.12 -0.06 -0.02 0.11 -0.17 0.02 -0.01 -0.10 0.06 -0.08 -0.26 0.02 -0.01 0.02 0.08 -0.14 0.04 0.05 -0.08 -0.00 0.08 -0.11 0.09 -0.01 -0.08 0.08 -0.11 0.02 -0.01 -0.13 -0.01 0.14 -0.12 -0.00 0.00 0.03 -0.09 -0.05 -0.04 -0.08 -0.04 0.05 0.34 0.04 0.28 -0.11 0.04 0.24 -0.05 0.02 0.00 0.01 0.01 -0.07 0.05 -0.19 0.23 0.02 0.01 -0.05 0.05 -0.04 -0.08 0.00 0.00 -0.14 0.07 -0.03 0.02 -0.15 0.03 -0.01 -0.11 -0.11 -0.02 0.03 -0.18 -0.14 -0.35 -0.03 -0.16 0.04 -0.04 -0.13 0.01 -0.04 -0.05 0.03 0.11 0.19 0.08 0.05 0.13 0.08 0.15 0.22 0.06 -0.02 -0.11 0.07 -0.01 -0.13 0.07 -0.04 -0.12 0.04 -0.02 0.10 -0.13 -0.01 0.09 -0.05 0.11 0.21 -0.10 -0.09 -0.01 -0.08 -0.11 0.11 -0.04 0.21 -0.04 -0.04 -0.17 -0.04 0.05 0.01 -0.03 0.07 0.01 -0.04 0.09 -0.14 0.12 -0.05 -0.12 0.06 -0.08 -0.12 -0.06 0.15 -0.09 0.10 0.01 0.20 -0.02 -0.08 0.08 0.03 -0.31 0.18 -0.04 0.01 0.26 -0.04 0.01 -0.19 -0.06 0.05 -0.21 -0.05 0.06 -0.15 -0.12 -0.12 -0.14 -0.11 -0.09 -0.14 -0.16 -0.11 0.08 -0.03 0.03 0.07 0.01 0.09 0.21 -0.00 0.02 0.02 0.09 0.15 0.04 0.07 0.12 0.00 0.08 0.13 0.17 -0.02 0.02 0.01 -0.00 0.01 0.63 0.18 0.10 -0.54 -0.13 0.11 0.01 0.00 0.00 0.00 -0.00 -0.00 0.04 0.01 0.27 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.03 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.13 -0.38 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 0.03 0.00 -0.02 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 0.01 -0.03 0.01 0.33 0.06 0.06 -0.32 -0.11 0.07 0.01 -0.01 -0.03 -0.00 0.01 -0.01 -0.09 -0.04 -0.52 0.01 0.04 -0.00 0.00 0.04 0.01 0.02 -0.02 -0.03 0.01 -0.01 -0.01 -0.01 0.04 0.01 0.01 -0.01 -0.04 0.00 0.01 -0.00 0.02 0.00 0.03 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 -0.03 -0.01 0.00 0.00 0.21 0.65 -0.02 0.00 0.01 -0.03 0.01 0.03 -0.03 -0.02 0.01 0.00 0.02 0.02 0.01 0.01 0.00 -0.01 0.03 0.02 0.03 -0.02 -0.02 0.03 -0.02 -0.00 0.02 -0.02 -0.01 -0.01 0.01 -0.00 -0.05 0.04 0.01 0.03 0.07 0.02 -0.02 0.07 0.01 -0.07 -0.18 0.02 0.06 -0.01 -0.04 -0.02 -0.10 0.14 -0.00 0.05 -0.12 -0.03 0.03 -0.07 -0.08 -0.18 0.01 -0.06 -0.08 0.01 -0.47 -0.01 0.20 -0.05 -0.12 -0.01 0.17 0.02 0.03 0.01 0.17 -0.24 -0.11 -0.20 -0.12 -0.07 -0.19 -0.12 0.03 -0.00 -0.00 0.14 -0.09 -0.17 -0.07 0.21 0.04 -0.05 0.16 0.02 -0.04 0.18 0.06 0.01 0.00 0.10 0.05 0.05 0.10 -0.00 -0.04 0.11 0.11 0.06 0.04 0.10 0.08 0.07 0.12 0.06 0.01 -0.10 -0.18 -0.12 -0.02 0.18 -0.00 0.22 0.25 0.03 -0.18 0.16 0.04 -0.06 -0.05 0.17 -0.01 -0.08 -0.04 0.11 0.08 -0.22 0.00 0.02 -0.06 -0.00 0.03 -0.08 -0.05 -0.06 0.22 0.00 -0.07 0.12 -0.22 0.01 0.13 -0.04 -0.03 0.19 -0.01 -0.11 -0.01 -0.09 -0.09 -0.18 -0.01 -0.09 -0.05 0.08 -0.04 -0.11 0.10 0.05 0.02 0.07 0.16 0.30 0.14 -0.15 -0.05 0.10 -0.09 -0.08 0.18 -0.12 -0.04 0.02 0.06 -0.12 -0.02 0.06 -0.05 0.06 0.02 -0.11 -0.16 0.09 0.05 -0.14 0.07 0.03 -0.15 0.09 0.01 -0.03 -0.12 -0.06 0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.00 -0.04 -0.00 -0.04 -0.02 0.01 0.06 0.00 -0.05 0.04 0.03 0.03 -0.09 0.03 0.02 -0.09 0.09 -0.10 -0.04 -0.02 0.03 -0.04 -0.02 -0.01 0.78 0.19 -0.50 -0.03 -0.02 0.05 0.06 -0.00 -0.03 0.09 -0.02 0.02 -0.02 -0.03 -0.01 -0.06 -0.06 0.02 0.02 0.01 -0.00 0.03 0.02 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.06 -0.01 0.00 0.02 -0.02 0.01 0.05 0.01 -0.03 -0.06 0.01 0.01 0.00 0.04 0.01 -0.01 0.03 0.00 0.00 0.02 -0.03 0.01 0.01 0.00 0.07 -0.00 -0.08 0.05 -0.02 -0.10 0.01 -0.01 0.11 0.01 0.01 0.01 0.03 -0.04 -0.23 -0.18 -0.06 -0.04 -0.18 0.02 0.10 -0.19 -0.07 0.11 -0.01 0.05 0.12 0.02 0.17 0.09 -0.17 -0.08 0.06 -0.01 -0.03 -0.06 -0.01 -0.04 0.14 -0.18 0.31 -0.03 -0.03 -0.05 -0.11 -0.00 -0.08 -0.15 -0.07 0.03 -0.09 -0.11 -0.04 -0.06 0.13 0.14 -0.06 0.13 0.12 -0.15 0.21 0.11 0.25 0.12 -0.17 0.15 0.05 -0.10 0.30 0.12 -0.17 -0.03 -0.00 0.02 -0.02 -0.02 0.01 -0.05 -0.01 0.02 -0.05 -0.10 -0.08 0.05 -0.14 0.01 -0.05 -0.15 -0.02 -0.04 -0.24 -0.02 0.01 0.09 0.05 0.31 0.05 -0.00 -0.06 -0.05 -0.03 0.05 0.02 -0.02 0.01 0.04 -0.04 0.01 0.07 0.08 0.05 0.04 0.07 -0.34 -0.01 0.28 0.01 0.06 0.09 0.20 0.02 -0.04 0.37 -0.13 0.24 -0.13 0.03 0.08 -0.23 0.05 0.05 -0.03 -0.01 0.01 -0.01 -0.03 -0.03 0.01 0.01 -0.01 0.00 0.03 0.00 -0.03 0.01 -0.02 -0.13 0.02 -0.20 -0.13 0.02 -0.22 -0.13 0.05 -0.20 -0.01 0.01 0.06 0.02 -0.05 -0.00 -0.04 0.00 0.07 -0.06 -0.03 0.04 0.01 0.06 -0.00 -0.14 -0.01 0.00 -0.11 0.01 0.01 -0.02 -0.00 -0.01 0.10 0.05 -0.04 0.03 0.02 0.00 0.02 0.01 0.00 0.02 -0.00 0.03 -0.03 -0.00 -0.00 -0.02 -0.00 -0.02 -0.04 -0.01 0.03 -0.02 0.00 0.01 -0.02 0.01 -0.09 0.45 -0.32 0.77 -0.02 -0.03 -0.00 -0.06 -0.03 -0.00 0.02 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.02 -0.04 0.04 -0.03 -0.02 0.00 -0.03 0.09 0.02 -0.01 0.09 0.03 -0.01 0.08 -0.00 0.00 -0.02 0.01 -0.02 -0.05 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.01 -0.08 0.01 -0.04 -0.02 -0.06 0.04 -0.17 -0.04 -0.00 -0.14 0.06 -0.19 0.19 0.07 -0.04 -0.04 -0.00 0.02 0.04 -0.01 -0.01 0.10 -0.08 -0.03 -0.11 0.03 -0.01 -0.05 0.01 -0.01 0.10 0.10 -0.00 -0.09 0.01 -0.14 0.22 0.05 0.08 0.14 0.52 0.25 -0.11 -0.08 0.33 -0.09 -0.10 -0.02 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.03 0.04 -0.02 -0.11 0.01 -0.14 -0.09 0.03 -0.16 -0.13 -0.02 -0.14 0.02 0.02 0.13 -0.01 0.06 0.12 0.05 0.03 0.12 0.18 -0.10 -0.06 0.02 -0.14 0.01 0.11 -0.17 0.07 0.06 -0.04 0.05 -0.06 0.08 -0.02 -0.02 0.05 0.01 0.23 0.20 0.39 -0.01 -0.21 0.02 -0.03 -0.23 0.06 -0.09 0.08 0.02 -0.10 0.03 -0.02 -0.08 -0.21 0.08 -0.09 0.06 0.09 0.02 0.07 0.02 0.04 0.10 0.08 0.00 -0.05 -0.09 -0.00 0.01 -0.15 0.09 0.03 -0.07 0.15 0.16 0.32 -0.03 -0.07 0.01 -0.03 -0.10 -0.00 -0.03 -0.00 0.00 -0.01 0.22 0.09 -0.02 0.17 0.06 0.02 0.30 0.06 -0.01 0.04 -0.07 -0.00 0.03 -0.04 -0.01 0.04 -0.10 0.00 -0.12 -0.13 0.00 0.05 0.00 -0.08 0.06 -0.04 -0.10 -0.05 -0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.17 0.17 0.74 0.01 0.03 -0.00 0.02 0.03 -0.01 0.03 -0.02 -0.03 0.03 -0.02 0.00 -0.03 0.02 0.02 0.04 -0.02 -0.05 -0.01 -0.02 -0.01 -0.00 -0.04 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.03 -0.03 -0.09 0.17 0.15 0.52 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.02 0.03 0.01 -0.00 -0.03 -0.03 -0.01 -0.03 -0.03 -0.03 -0.05 -0.02 0.00 -0.02 0.04 0.00 -0.01 0.03 0.00 -0.02 0.06 -0.00 0.02 0.02 -0.09 -0.02 0.00 0.57 0.32 -0.03 0.64 0.31 -0.04 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.05 0.00 0.01 0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.10 -0.03 0.17 -0.01 0.01 0.01 -0.03 0.00 0.01 -0.00 0.00 -0.01 0.03 0.02 0.06 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.02 0.00 -0.00 -0.03 -0.02 -0.01 -0.03 0.01 -0.00 0.01 0.00 -0.03 0.12 0.01 -0.09 0.32 -0.18 0.03 -0.11 -0.13 0.06 -0.06 -0.11 0.02 -0.02 -0.03 0.03 -0.02 -0.28 -0.01 -0.11 -0.00 -0.12 -0.12 0.07 0.11 -0.07 -0.16 0.12 -0.08 -0.08 0.01 -0.10 0.00 0.15 -0.09 -0.18 -0.00 -0.04 -0.02 0.01 -0.08 -0.03 -0.04 0.05 -0.01 -0.15 0.04 0.00 0.10 0.05 0.02 0.04 -0.02 -0.22 -0.03 -0.05 -0.04 -0.03 -0.02 0.00 -0.13 0.02 -0.08 -0.13 0.16 0.02 -0.16 0.11 -0.02 -0.06 0.30 -0.02 0.04 -0.10 0.24 0.05 -0.10 0.18 0.01 -0.11 0.28 -0.04 0.01 -0.02 0.01 0.01 0.00 -0.08 -0.01 -0.02 -0.07 -0.07 -0.01 -0.15 -0.06 0.00 0.04 -0.02 0.03 0.29 0.23 -0.22 -0.00 0.05 -0.06 0.12 0.01 -0.07 -0.13 -0.04 -0.08 -0.21 -0.05 -0.03 -0.18 -0.03 -0.03 -0.11 0.01 -0.10 0.01 -0.01 -0.02 0.08 -0.04 0.10 0.04 0.06 0.08 0.09 0.06 0.08 0.22 0.08 -0.02 -0.01 0.10 -0.13 -0.22 -0.10 0.23 -0.17 -0.21 0.27 -0.29 0.00 0.20 0.10 -0.06 -0.12 0.08 -0.05 -0.08 0.15 -0.07 -0.12 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.02 0.06 0.08 0.09 0.01 -0.07 0.00 0.07 -0.08 0.04 0.06 -0.00 0.02 -0.15 -0.25 0.28 0.09 -0.02 -0.00 -0.09 -0.06 0.06 -0.07 -0.07 -0.21 -0.04 -0.12 -0.12 -0.08 -0.22 0.05 -0.07 -0.11 -0.06 -0.21 -0.16 -0.23 0.01 -0.07 -0.02 -0.00 -0.06 -0.05 0.09 -0.18 0.07 0.11 0.22 0.18 0.22 0.32 0.07 -0.08 -0.03 0.01 -0.03 -0.02 0.07 0.05 0.04 -0.06 0.05 0.05 -0.10 0.10 0.10 -0.05 0.01 0.10 0.06 0.04 0.12 0.04 -0.00 0.10 0.06 0.04 0.09 -0.01 0.03 0.10 0.01 0.04 0.09 -0.04 0.08 0.14 0.19 0.01 -0.09 0.03 0.06 0.09 -0.10 0.13 -0.23 -0.09 -0.06 0.05 0.02 -0.12 -0.12 -0.11 -0.21 -0.30 0.03 0.03 0.01 0.07 -0.05 0.04 0.05 0.01 0.02 -0.00 0.01 -0.03 0.03 0.08 0.05 0.10 0.07 0.11 -0.04 -0.14 -0.16 -0.06 -0.08 -0.26 0.01 -0.06 -0.01 -0.05 0.05 0.01 -0.06 0.01 0.05 -0.01 0.42 -0.05 -0.01 -0.02 -0.03 0.01 -0.11 0.15 0.02 -0.06 -0.06 0.01 -0.02 -0.03 -0.03 0.05 0.07 -0.01 0.01 -0.05 -0.02 0.16 0.24 0.04 0.15 0.27 0.08 0.14 0.25 0.10 -0.07 -0.01 -0.05 0.00 0.02 -0.01 -0.02 -0.05 0.04 -0.06 0.05 0.03 -0.01 -0.01 -0.01 0.03 0.03 0.01 -0.37 -0.51 0.08 -0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.02 -0.03 0.02 0.01 -0.01 -0.04 -0.02 -0.02 0.00 0.04 0.04 0.01 0.03 0.05 0.01 0.02 0.02 0.00 -0.00 0.01 0.01 -0.01 0.07 -0.02 0.66 -0.09 0.01 -0.00 -0.05 0.01 -0.16 0.25 -0.00 -0.06 -0.04 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.01 0.07 0.05 -0.01 -0.04 -0.05 -0.02 -0.04 -0.05 -0.03 -0.03 -0.05 -0.04 0.02 0.02 0.01 -0.00 0.00 -0.07 0.10 -0.50 0.38 -0.10 0.59 0.27 -0.03 -0.05 0.01 -0.02 0.01 -0.10 0.04 0.04 -0.00 0.03 -0.01 0.09 0.01 0.01 0.07 -0.02 -0.05 0.01 -0.01 -0.04 -0.01 0.04 0.01 0.11 0.00 -0.06 0.03 0.01 -0.02 -0.01 0.02 -0.05 0.01 -0.01 0.08 -0.07 0.03 0.11 -0.10 0.01 -0.00 -0.00 -0.05 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.01 0.01 -0.03 0.00 -0.01 -0.02 -0.01 -0.03 -0.00 0.02 -0.01 0.04 -0.00 -0.03 0.03 -0.01 0.06 0.04 -0.02 0.06 0.03 -0.02 -0.21 -0.04 0.05 -0.08 0.00 0.01 0.06 -0.10 0.41 -0.31 0.05 -0.49 -0.22 -0.10 -0.12 0.07 -0.02 0.05 -0.15 0.03 0.04 -0.01 0.05 -0.00 0.15 0.07 -0.02 0.17 -0.06 -0.12 0.04 -0.06 -0.08 -0.00 0.07 -0.02 0.11 -0.04 -0.05 -0.01 0.07 0.01 0.01 0.05 0.03 -0.01 -0.02 0.15 -0.14 0.14 0.21 -0.20 -0.01 -0.01 0.00 -0.08 0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.10 -0.06 0.02 0.11 -0.04 -0.04 -0.02 -0.07 -0.05 -0.01 -0.07 -0.02 -0.01 0.16 -0.07 0.11 -0.14 -0.02 0.11 0.00 -0.09 0.13 -0.05 -0.07 0.02 -0.03 -0.14 0.08 0.13 -0.29 -0.21 -0.02 -0.05 -0.05 0.01 -0.00 -0.01 -0.01 0.08 -0.00 -0.08 -0.13 0.09 0.10 -0.13 0.05 -0.02 -0.02 -0.01 0.01 -0.07 0.08 0.22 -0.03 -0.05 -0.03 -0.07 0.23 0.14 -0.02 0.00 0.02 0.42 0.09 -0.07 -0.02 -0.00 0.00 0.03 -0.01 0.01 0.03 0.00 0.02 0.02 0.00 -0.01 0.07 0.03 0.03 -0.04 0.05 -0.06 -0.01 0.04 -0.13 -0.23 -0.04 -0.03 0.25 -0.18 -0.05 0.25 -0.21 -0.06 0.21 -0.19 -0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.01 0.00 0.02 0.01 0.01 0.01 0.03 -0.12 0.01 -0.17 0.04 0.04 0.01 0.00 0.02 -0.03 -0.11 -0.09 0.24 0.02 0.01 0.03 0.04 0.01 0.00 0.02 -0.10 -0.22 0.03 0.02 0.03 0.00 -0.00 0.01 0.00 0.03 0.04 -0.02 -0.02 0.01 0.31 -0.08 0.09 0.00 -0.01 -0.01 -0.04 0.01 0.01 -0.01 0.02 -0.01 0.00 0.02 0.09 -0.11 -0.09 -0.03 -0.04 -0.04 0.00 -0.03 -0.04 -0.01 0.53 0.55 -0.19 0.01 0.00 -0.00 0.02 -0.01 -0.02 -0.01 -0.00 -0.01 -0.07 0.13 0.09 0.01 -0.01 -0.00 0.00 -0.05 0.02 0.00 0.02 0.01 -0.04 0.01 0.07 -0.23 0.00 -0.30 -0.02 -0.02 -0.02 0.00 -0.01 0.00 0.17 -0.05 -0.02 0.03 0.00 -0.05 0.01 -0.00 -0.02 -0.04 -0.09 -0.08 0.06 0.07 -0.09 0.03 0.01 0.01 0.04 0.11 0.13 -0.06 -0.02 0.01 0.69 -0.01 0.03 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 -0.04 0.05 0.07 0.01 0.02 0.02 0.01 -0.00 -0.04 -0.02 -0.32 -0.23 0.09 -0.05 0.03 0.03 -0.00 -0.04 -0.03 -0.11 0.01 0.03 -0.15 0.14 0.11 0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.07 0.01 0.08 -0.21 -0.40 0.42 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.15 0.08 -0.08 0.01 -0.01 -0.03 0.00 -0.01 -0.04 0.08 0.13 0.14 0.06 0.06 -0.05 0.03 -0.02 -0.04 -0.05 0.48 0.25 -0.02 0.01 0.01 0.05 0.18 -0.19 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 0.01 0.02 0.02 0.05 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.07 0.09 0.21 0.02 -0.01 -0.03 0.02 0.02 0.05 -0.09 -0.12 -0.13 -0.00 0.00 0.10 -0.15 -0.10 -0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.01 0.02 0.01 -0.11 -0.02 -0.19 0.05 -0.02 0.08 -0.08 -0.05 0.03 0.00 0.01 0.02 0.20 -0.13 0.16 -0.16 0.02 -0.16 -0.24 0.02 -0.22 -0.11 -0.18 -0.17 -0.15 -0.03 -0.06 -0.00 -0.01 -0.01 0.01 -0.03 -0.01 -0.00 -0.02 -0.03 -0.24 -0.18 0.14 -0.06 -0.02 0.00 -0.03 -0.02 0.02 0.25 0.00 0.15 0.23 0.05 0.17 0.27 -0.00 0.15 -0.01 -0.01 -0.02 0.04 -0.08 -0.18 -0.00 0.32 -0.12 -0.01 0.03 0.05 -0.05 0.07 0.11 0.04 0.04 0.05 0.02 0.13 0.02 0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.01 0.02 0.01 0.01 0.02 -0.10 -0.09 -0.23 0.28 0.01 0.00 -0.01 -0.01 0.03 0.01 0.36 -0.18 0.17 0.03 -0.01 0.05 0.03 -0.05 0.08 -0.14 -0.27 -0.33 0.01 -0.01 0.02 0.01 -0.02 -0.02 -0.04 0.26 0.13 0.02 0.01 -0.03 -0.21 -0.16 0.15 0.01 0.01 0.00 0.01 0.00 -0.00 -0.05 -0.00 -0.03 -0.05 -0.03 -0.13 0.03 0.10 -0.02 0.01 -0.00 0.01 -0.04 -0.21 -0.19 -0.29 0.13 -0.02 0.00 0.02 0.01 0.01 0.02 -0.09 0.03 0.03 0.03 0.06 0.16 0.02 0.00 -0.00 0.01 -0.00 0.03 -0.02 0.00 -0.04 -0.01 -0.00 0.01 -0.08 -0.03 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.33 -0.04 -0.11 -0.00 -0.00 -0.00 0.02 -0.04 -0.07 -0.08 -0.10 -0.07 0.03 -0.05 0.10 0.00 -0.00 0.00 -0.01 0.03 0.01 0.01 0.01 -0.01 -0.05 -0.11 0.12 -0.00 -0.00 0.00 -0.01 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.03 -0.16 0.38 -0.10 -0.04 0.02 -0.02 -0.26 0.11 0.45 0.43 -0.34 0.07 0.01 0.00 -0.01 0.01 0.01 -0.05 0.01 -0.00 -0.05 -0.02 0.11 0.04 0.00 0.00 0.01 -0.01 0.03 -0.02 -0.00 -0.04 -0.01 0.05 -0.01 -0.17 -0.29 -0.07 -0.27 0.01 0.01 0.01 0.02 -0.02 -0.01 -0.31 0.04 0.07 -0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.01 0.06 0.13 -0.05 -0.07 0.04 0.02 -0.02 -0.00 -0.02 0.21 0.13 0.03 0.03 -0.02 -0.25 -0.32 0.37 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.04 0.09 0.02 -0.26 0.03 0.01 0.01 -0.01 0.13 0.20 0.03 -0.03 -0.19 0.05 -0.01 0.01 -0.00 0.07 -0.11 0.01 -0.11 -0.02 -0.06 -0.09 0.26 0.12 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.01 0.01 -0.04 0.03 -0.02 -0.16 0.02 -0.25 -0.02 -0.02 -0.02 -0.00 -0.02 -0.01 -0.09 0.10 -0.16 0.00 0.01 -0.00 -0.05 -0.06 0.11 0.06 0.15 0.21 -0.01 0.05 -0.06 0.01 -0.01 0.01 -0.01 0.06 0.03 0.02 0.01 0.00 -0.13 -0.04 0.06 -0.00 0.01 0.01 0.04 0.00 0.02 -0.01 -0.02 0.02 -0.00 -0.17 -0.44 0.25 0.59 0.03 0.00 -0.03 0.02 0.01 -0.11 -0.10 0.04 0.27 -0.07 0.00 0.01 0.00 0.04 -0.05 -0.01 -0.06 -0.01 0.04 -0.05 -0.02 0.02 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 -0.22 0.26 -0.05 0.43 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.38 0.01 0.18 0.00 -0.00 0.00 -0.04 -0.08 0.09 0.02 0.04 0.07 -0.06 -0.10 0.03 -0.01 0.01 -0.01 0.02 -0.09 -0.03 -0.04 0.01 -0.02 0.36 -0.15 0.17 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.05 -0.20 0.16 0.15 0.04 0.01 0.00 -0.01 0.01 0.06 0.05 0.02 -0.10 0.02 -0.00 -0.02 0.00 -0.12 0.16 0.00 0.19 0.03 -0.03 0.13 0.28 0.03 -0.01 -0.00 -0.01 -0.01 -0.03 0.02 -0.02 0.02 0.01 0.05 -0.02 -0.02 -0.12 -0.03 -0.13 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.11 0.07 -0.10 -0.01 0.01 -0.00 0.05 0.02 -0.12 0.06 0.13 0.16 0.02 -0.10 0.13 0.01 -0.02 0.00 0.01 0.08 0.08 0.01 0.01 0.00 -0.03 -0.03 0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.05 0.18 -0.21 0.02 -0.08 0.03 0.01 0.01 -0.27 -0.36 0.01 -0.10 0.08 -0.01 -0.01 -0.01 0.01 -0.21 0.37 -0.34 0.45 0.11 0.08 -0.07 -0.00 0.03 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.12 0.04 0.14 -0.04 0.04 -0.13 0.00 0.01 -0.01 0.02 0.03 -0.00 -0.46 -0.12 0.55 -0.01 0.00 -0.00 0.04 -0.06 -0.09 -0.07 -0.13 -0.17 0.12 0.12 0.02 -0.00 0.00 0.01 -0.00 -0.02 -0.01 0.01 -0.02 0.01 -0.15 0.10 -0.13 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.01 0.00 0.02 0.02 -0.18 0.32 -0.10 0.02 0.01 -0.02 -0.08 -0.06 0.05 -0.13 -0.18 0.05 0.00 0.00 -0.00 0.07 -0.08 -0.10 -0.10 -0.02 0.04 0.09 -0.10 -0.06 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.10 -0.05 0.08 -0.13 -0.01 -0.16 -0.02 -0.02 0.01 0.01 0.02 0.01 -0.03 -0.07 0.19 0.01 0.00 -0.02 -0.11 0.08 0.22 -0.05 -0.12 -0.17 -0.11 -0.05 -0.10 0.01 -0.01 0.00 0.00 0.08 0.06 0.01 -0.01 0.02 -0.10 0.14 -0.15 -0.00 0.01 0.00 0.04 -0.00 0.00 -0.03 0.01 0.01 -0.00 -0.12 -0.28 0.46 -0.28 0.20 -0.01 0.02 -0.03 -0.11 0.05 0.17 0.18 -0.16 0.02 -0.00 -0.02 0.01 -0.12 0.19 -0.12 0.25 0.05 0.03 -0.06 -0.16 -0.02 -0.00 0.00 0.01 -0.01 0.05 -0.03 0.01 -0.06 -0.02 0.43 -0.18 -0.04 -0.08 -0.06 -0.01 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.04 -0.03 0.10 -0.00 0.01 -0.00 0.05 0.29 -0.07 -0.02 -0.04 -0.06 -0.26 -0.37 0.12 0.01 -0.01 -0.01 -0.00 0.09 0.06 -0.01 0.00 0.01 0.04 0.11 -0.10 -0.00 0.00 -0.00 0.03 -0.00 0.00 0.00 -0.02 -0.00 0.06 -0.11 0.06 -0.14 0.26 -0.08 -0.00 -0.02 0.00 0.19 0.14 -0.09 -0.07 0.02 -0.00 -0.01 0.01 0.00 -0.07 0.05 0.29 0.11 0.03 -0.30 -0.10 -0.11 -0.00 -0.00 0.00 0.01 -0.01 0.05 -0.03 0.01 -0.06 -0.02 -0.17 0.14 -0.41 -0.12 0.04 -0.24 0.02 0.02 -0.00 -0.01 0.00 0.00 0.07 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.33 -0.05 -0.01 -0.01 -0.02 0.11 -0.18 0.32 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.02 -0.01 0.04 0.02 0.15 -0.14 0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.00 0.01 0.00 -0.07 0.12 -0.06 0.05 -0.06 0.03 -0.00 -0.01 0.00 0.08 0.07 -0.04 -0.02 0.04 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.00 0.07 0.01 -0.28 0.48 -0.02 -0.15 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.02 0.01 0.11 -0.03 -0.09 -0.04 -0.02 -0.03 0.12 0.13 -0.01 -0.00 0.00 -0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.08 0.07 0.26 0.00 0.01 0.01 -0.22 -0.04 -0.22 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.00 0.00 0.01 0.02 0.04 -0.03 0.02 -0.03 0.00 -0.18 0.01 -0.01 0.03 -0.03 0.00 -0.37 0.71 -0.11 -0.06 0.05 -0.03 0.00 0.00 0.00 -0.11 -0.11 0.03 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.01 0.17 -0.02 -0.00 0.10 0.04 -0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.20 -0.08 -0.15 -0.03 0.02 -0.06 -0.04 -0.05 0.01 -0.01 -0.00 -0.00 -0.06 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.19 0.06 0.03 0.05 0.06 -0.18 -0.10 -0.09 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.03 0.00 0.01 0.05 0.01 0.00 -0.01 0.01 -0.00 0.07 -0.01 0.00 -0.00 0.01 -0.00 0.15 -0.27 0.08 0.04 -0.11 0.02 0.02 0.02 -0.01 -0.42 -0.41 0.14 -0.01 -0.00 0.00 0.02 0.03 -0.01 0.13 -0.17 0.14 -0.26 -0.04 0.08 0.42 0.09 -0.12 -0.00 -0.00 -0.02 0.01 -0.08 0.05 -0.01 0.08 0.03 -0.04 0.01 0.03 -0.11 -0.01 -0.14 -0.02 -0.02 0.00 -0.01 -0.00 0.01 0.06 -0.01 -0.02 0.01 -0.01 0.02 0.01 0.07 0.04 -0.02 -0.02 -0.01 -0.09 0.12 -0.24 0.01 -0.01 -0.00 0.00 0.05 0.04 -0.02 -0.01 0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 -0.01 0.09 -0.12 0.11 -0.14 0.11 -0.07 -0.02 -0.01 0.01 0.27 0.28 -0.08 0.05 -0.05 0.02 -0.01 -0.02 -0.03 -0.16 0.18 0.17 0.20 0.05 0.52 0.44 0.11 -0.11 -0.00 0.00 -0.01 -0.00 -0.03 0.02 -0.00 0.03 0.01 -0.22 0.14 -0.18 -0.06 -0.07 0.03 -0.01 -0.02 0.00 0.01 0.00 -0.00 -0.05 -0.00 0.04 0.01 0.00 0.01 -0.01 -0.27 -0.02 0.01 0.00 -0.01 0.07 -0.00 0.08 0.01 -0.00 -0.02 0.01 0.08 0.06 0.02 0.00 0.01 -0.00 0.05 -0.05 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.06 -0.10 0.03 -0.02 -0.05 -0.00 0.01 0.01 -0.00 -0.17 -0.16 0.05 -0.00 -0.02 0.01 -0.01 -0.00 -0.05 -0.12 0.06 0.72 0.08 0.03 0.17 -0.33 -0.12 0.08 0.00 -0.00 -0.02 0.01 -0.07 0.04 -0.02 0.08 0.03 0.18 -0.03 -0.42 0.05 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.07 -0.05 -0.01 -0.02 -0.04 -0.06 -0.27 0.24 -0.01 0.00 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.02 0.07 0.11 -0.10 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 0.09 0.09 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.01 0.10 -0.09 -0.30 -0.20 -0.00 0.60 -0.24 -0.13 0.05 -0.00 0.00 -0.01 0.00 -0.03 0.02 -0.00 0.03 0.01 0.14 -0.13 0.43 -0.01 -0.02 0.01 0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.03 0.12 0.12 -0.36 0.01 0.01 0.02 0.27 -0.14 0.45 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.09 0.09 0.00 -0.01 0.00 -0.03 -0.00 -0.00 -0.02 -0.01 0.02 -0.16 0.18 -0.18 0.21 -0.05 0.09 0.00 0.00 -0.00 -0.03 -0.03 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.02 0.21 -0.03 0.02 0.25 0.18 0.10 -0.05 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.41 -0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.03 -0.02 0.01 0.01 0.03 -0.05 -0.28 -0.34 0.61 0.02 0.03 0.03 -0.06 -0.33 0.26 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.06 0.06 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.02 0.09 -0.07 0.11 -0.17 0.01 -0.07 0.00 -0.00 0.00 0.01 0.02 0.02 -0.05 0.03 -0.01 0.00 0.01 -0.01 0.03 -0.03 -0.03 -0.04 0.00 0.07 0.05 0.00 -0.03 0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.01 0.02 0.02 -0.11 0.03 -0.05 -0.03 -0.02 0.01 -0.06 -0.10 0.05 0.01 -0.00 0.01 -0.05 0.05 -0.05 0.02 -0.01 -0.00 -0.17 0.15 0.05 -0.03 -0.05 -0.04 0.06 -0.00 0.07 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.03 0.05 -0.06 0.01 0.00 -0.01 -0.12 0.04 0.02 -0.04 -0.02 -0.05 -0.00 0.14 0.63 0.50 0.28 0.09 0.01 -0.01 -0.01 -0.04 0.10 0.21 -0.12 0.14 -0.04 0.00 -0.00 -0.00 -0.02 0.03 0.00 -0.02 -0.01 0.01 -0.02 0.09 0.06 0.01 -0.01 0.00 -0.05 0.09 -0.10 -0.05 0.11 0.08 0.03 -0.01 0.01 0.55 0.41 -0.16 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.04 -0.00 0.00 -0.00 -0.00 -0.04 0.02 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.03 -0.06 -0.00 -0.15 0.58 0.21 0.00 -0.01 -0.00 -0.00 0.05 -0.06 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.07 -0.05 0.05 -0.01 0.01 -0.00 0.00 -0.08 0.08 0.02 -0.10 -0.03 -0.01 0.01 0.11 0.05 0.03 -0.06 0.01 -0.21 0.41 -0.42 -0.22 0.48 0.33 -0.01 0.01 0.01 -0.15 -0.11 0.04 0.07 0.12 -0.05 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.04 -0.14 -0.05 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.14 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.06 -0.05 -0.03 -0.01 0.01 -0.01 -0.01 -0.02 0.07 0.13 -0.09 0.08 -0.02 0.01 -0.01 0.00 -0.09 0.18 -0.01 -0.16 -0.07 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.05 -0.10 0.10 0.05 -0.12 -0.08 -0.03 0.01 -0.00 0.03 0.02 -0.01 0.32 0.54 -0.24 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 -0.00 -0.00 -0.05 0.03 0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.03 -0.06 -0.02 0.02 0.63 -0.20 -0.10 -0.00 -0.00 -0.01 -0.02 0.02 0.12 0.07 0.04 0.01 0.00 -0.00 -0.00 -0.01 0.04 0.07 -0.05 0.05 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.01 0.01 0.01 -0.00 0.04 0.02 0.01 -0.01 0.00 -0.05 0.10 -0.11 -0.06 0.12 0.08 0.06 -0.01 -0.04 0.09 0.07 -0.03 0.03 0.05 -0.02 -0.02 0.00 -0.04 0.24 -0.27 0.34 0.00 -0.00 0.00 -0.07 -0.04 -0.01 0.16 0.25 0.23 0.04 0.07 0.00 -0.01 -0.01 -0.00 -0.02 0.08 0.02 -0.01 0.03 0.00 0.09 -0.15 0.19 -0.01 -0.00 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.02 -0.00 0.04 0.22 0.18 0.10 0.04 -0.02 0.02 0.01 0.06 -0.11 -0.25 0.18 -0.19 0.05 -0.02 0.01 0.00 0.09 -0.17 0.01 0.18 0.05 -0.00 0.01 -0.32 -0.16 -0.01 0.01 -0.00 0.06 -0.11 0.11 0.06 -0.12 -0.08 0.05 -0.00 -0.03 -0.01 0.00 -0.01 -0.02 -0.03 0.01 -0.02 0.01 -0.02 0.18 -0.19 0.22 -0.00 -0.00 0.01 0.02 -0.04 -0.07 0.10 0.16 0.15 -0.01 0.06 -0.06 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.02 0.00 0.08 -0.13 0.16 0.00 0.00 -0.00 -0.04 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.09 -0.05 -0.05 -0.01 0.02 -0.03 -0.03 -0.07 0.27 0.48 -0.32 0.28 -0.08 0.02 -0.01 0.00 -0.11 0.20 -0.01 -0.17 -0.06 0.00 0.01 -0.28 -0.15 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.12 0.04 0.01 -0.04 -0.04 0.02 -0.00 -0.01 0.00 -0.02 -0.01 -0.04 0.25 -0.26 0.30 0.01 -0.00 -0.00 0.03 0.13 0.03 0.17 0.28 0.30 -0.03 -0.09 0.03 0.00 0.00 0.00 0.01 -0.04 -0.01 0.01 -0.04 0.00 -0.14 0.25 -0.30 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.04 -0.02 -0.01 -0.00 0.00 -0.00 0.02 0.01 -0.02 0.01 -0.03 0.01 0.01 -0.00 -0.00 -0.03 0.07 -0.01 -0.08 -0.02 0.00 -0.08 0.52 0.24 0.00 -0.01 0.00 -0.04 0.07 -0.07 -0.04 0.09 0.06 0.03 -0.01 -0.04 0.04 0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.07 0.06 0.01 0.01 0.01 0.06 0.07 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.02 0.05 -0.06 0.00 0.00 -0.00 -0.02 0.01 0.00 0.01 0.00 0.01 0.00 -0.02 -0.11 -0.10 -0.05 -0.02 0.02 -0.02 -0.01 -0.07 0.16 0.30 -0.20 0.18 -0.05 -0.05 0.02 -0.01 0.30 -0.53 0.03 0.56 0.16 0.07 -0.01 0.09 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.50 0.22 -0.08 0.04 0.04 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.03 -0.02 0.14 0.65 0.27 -0.01 -0.01 -0.02 0.09 -0.20 0.18 -0.00 -0.00 -0.00 -0.01 0.04 0.01 0.00 0.01 -0.00 0.04 -0.09 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.11 -0.10 -0.03 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.03 -0.01 0.02 -0.02 -0.19 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.35 -0.17 -0.24 -0.05 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 -0.22 0.18 0.34 -0.00 0.00 0.00 0.57 0.40 0.20 0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.02 -0.02 -0.04 -0.11 -0.01 -0.04 -0.00 0.00 0.00 0.02 -0.01 -0.04 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.09 0.12 0.07 -0.06 -0.03 -0.04 -0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.13 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.08 0.01 -0.02 0.87 -0.17 0.34 0.01 0.00 -0.00 0.10 -0.01 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 0.07 0.03 0.13 0.14 0.04 0.08 -0.00 -0.00 0.00 -0.02 0.03 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.02 -0.02 -0.00 -0.00 0.03 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.10 -0.24 -0.02 -0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 0.05 0.04 -0.11 -0.01 -0.05 0.00 -0.00 0.00 0.57 -0.55 -0.50 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.11 0.05 0.01 0.03 -0.08 -0.00 0.03 -0.03 0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.37 0.83 0.12 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.03 -0.04 0.00 -0.12 0.01 -0.05 -0.00 0.00 -0.01 0.17 -0.17 -0.15 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.01 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.08 0.11 -0.22 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.23 0.03 0.03 -0.08 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 0.07 0.06 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.05 -0.00 -0.05 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.06 -0.04 0.00 0.00 0.01 0.01 0.00 0.00 -0.15 -0.09 -0.01 -0.01 0.03 -0.00 0.29 -0.33 0.82 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 0.08 0.01 -0.01 0.04 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.05 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.01 0.00 -0.00 -0.03 -0.01 0.01 -0.01 0.24 -0.19 0.15 -0.00 -0.01 -0.03 -0.05 -0.02 -0.01 0.75 0.48 0.08 0.04 -0.17 0.01 0.06 -0.07 0.17 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 0.02 0.00 -0.01 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.08 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.17 -0.09 0.03 -0.00 0.01 0.03 0.02 -0.02 0.01 -0.38 0.31 -0.25 0.01 0.01 0.06 -0.01 -0.06 -0.00 0.30 0.18 0.03 -0.18 0.69 -0.04 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 -0.05 0.00 -0.04 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 -0.05 -0.03 0.00 0.85 0.43 -0.14 -0.06 0.01 0.15 0.01 -0.00 0.00 -0.09 0.07 -0.06 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.04 0.02 0.00 -0.03 0.13 -0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.04 -0.13 -0.07 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.02 -0.01 0.07 -0.06 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 0.02 -0.01 -0.06 -0.03 0.03 -0.01 0.49 -0.39 0.32 -0.01 -0.02 -0.10 0.02 -0.03 0.00 -0.13 -0.10 -0.01 -0.15 0.64 -0.03 0.01 -0.02 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.04 -0.03 0.25 0.80 0.41 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.06 -0.13 0.06 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.02 0.01 -0.00 0.07 -0.03 -0.23 -0.01 0.01 -0.01 0.12 -0.09 0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 -0.00 -0.03 0.03 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.17 -0.26 -0.13 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.05 0.17 0.09 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.02 -0.04 0.02 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.07 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.00 -0.05 -0.10 -0.06 0.01 -0.27 0.10 0.85 -0.01 0.00 -0.01 0.09 -0.07 0.07 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.04 0.00 -0.45 0.69 0.36 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.08 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.01 0.01 0.02 -0.05 -0.02 0.19 0.05 -0.08 -0.00 -0.00 -0.00 -0.00 0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.04 -0.02 0.00 -0.10 0.04 0.31 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.01 0.01 -0.02 0.00 0.02 -0.02 0.06 -0.02 0.04 -0.01 0.19 -0.40 -0.54 0.17 -0.30 0.63 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.59 -0.42 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.01 0.02 0.12 0.64 -0.22 0.00 0.00 -0.00 -0.03 -0.02 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.02 0.02 -0.00 -0.04 -0.04 -0.02 0.74 0.67 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.04 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.05 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.01 -0.01 -0.06 0.07 -0.07 0.02 0.05 0.27 0.95 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.06 0.02 0.05 0.11 0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.42 0.76 -0.47 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.09 -0.18 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.02 0.00 -0.00 -0.00 -0.06 -0.01 0.03 0.85 0.31 -0.34 0.00 -0.00 -0.00 -0.00 0.04 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.07 -0.20 0.43 0.53 0.18 -0.32 0.59 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.58 0.37 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.06 0.01 0.16 0.66 -0.24 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 2615.88774 3567.18258 4871.92330 1.0 -5.8E-4 -0.00129 5.9E-4 1.0 0.0014 0.00129 -0.0014 1.0 asymmetric 1 0.03311 0.02428 0.01778 0.68992 0.50593 0.37044 618524.6 32.52 47.84 60.75 64.13 78.72 82.90 105.60 113.15 120.25 131.20 148.15 152.26 204.45 228.98 247.35 253.83 260.96 285.57 295.43 309.48 342.75 354.34 381.50 411.85 419.25 452.12 458.67 504.55 541.39 570.23 611.40 630.97 659.50 721.09 775.61 854.49 906.04 925.31 1001.29 1049.52 1106.75 1169.77 1196.33 1254.11 1297.88 1378.34 1422.84 1536.08 2097.62 2318.08 2344.11 2351.95 2355.24 2375.84 2384.28 2397.70 2413.76 2480.81 2605.02 3019.46 4120.75 4475.15 4736.40 4851.64 4974.24 4997.12 5051.18 5168.67 5283.75 5289.42 5487.79 5489.55 5550.81 5556.69 5594.39 5600.03 5625.46 5628.41 0.235584 0.259308 0.260253 0.181200 -688.422137 -688.398412 -688.397468 -688.476521 162.719 76.748 166.380 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 32.186 160.941 70.786 93.018 1 0.593 1.985 6.391 2 0.594 1.983 5.625 3 0.595 1.980 5.152 4 0.595 1.980 5.045 5 0.596 1.976 4.639 6 0.596 1.974 4.537 7 0.599 1.967 4.060 8 0.600 1.964 3.925 9 0.600 1.960 3.805 10 0.602 1.955 3.634 11 0.605 1.947 3.397 12 0.605 1.945 3.344 13 0.616 1.911 2.775 14 0.621 1.892 2.560 15 0.626 1.877 2.414 16 0.628 1.871 2.366 17 0.630 1.865 2.314 18 0.637 1.842 2.147 19 0.640 1.832 2.085 20 0.645 1.818 2.000 21 0.656 1.782 1.816 22 0.661 1.769 1.757 23 0.671 1.737 1.628 24 0.684 1.699 1.496 25 0.687 1.690 1.466 26 0.702 1.646 1.340 27 0.705 1.638 1.316 28 0.728 1.574 1.163 29 0.747 1.521 1.054 30 0.763 1.478 0.976 31 0.787 1.416 0.875 32 0.799 1.386 0.831 33 0.816 1.342 0.771 34 0.857 1.247 0.655 35 0.894 1.164 0.567 36 0.952 1.045 0.460 0.450616e-83 -83.346193 -191.911703 0.103427e+26 25.014633 57.598320 0.228030e-97 -97.642008 -224.829032 1 0.916416e+01 0.962093 2.215301 2 0.622579e+01 0.794194 1.828700 3 0.489911e+01 0.690117 1.589053 4 0.464002e+01 0.666520 1.534718 5 0.377659e+01 0.577100 1.328821 6 0.358509e+01 0.554499 1.276782 7 0.280872e+01 0.448509 1.032730 8 0.261934e+01 0.418191 0.962921 9 0.246267e+01 0.391406 0.901247 10 0.225426e+01 0.353004 0.812823 11 0.199190e+01 0.299267 0.689088 12 0.193708e+01 0.287147 0.661180 13 0.143009e+01 0.155364 0.357739 14 0.127059e+01 0.104007 0.239485 15 0.117148e+01 0.068733 0.158264 16 0.113985e+01 0.056850 0.130901 17 0.110686e+01 0.044093 0.101527 18 0.100518e+01 0.002243 0.005164 19 0.969069e+00 -0.013645 -0.031420 20 0.921468e+00 -0.035520 -0.081787 21 0.823764e+00 -0.084197 -0.193871 22 0.793865e+00 -0.100253 -0.230842 23 0.730656e+00 -0.136287 -0.313813 24 0.669423e+00 -0.174299 -0.401338 25 0.655778e+00 -0.183243 -0.421933 26 0.600254e+00 -0.221665 -0.510402 27 0.590102e+00 -0.229073 -0.527460 28 0.525891e+00 -0.279104 -0.642661 29 0.481740e+00 -0.317187 -0.730350 30 0.450920e+00 -0.345901 -0.796466 31 0.411637e+00 -0.385486 -0.887614 32 0.394644e+00 -0.403795 -0.929771 33 0.371563e+00 -0.429967 -0.990036 34 0.327582e+00 -0.484679 -1.116015 35 0.294155e+00 -0.531424 -1.223649 36 0.252997e+00 -0.596884 -1.374376 0.523381e+11 10.718818 24.680991 1 0.967779e+01 0.985776 2.269834 2 0.674584e+01 0.829036 1.908925 3 0.542456e+01 0.734364 1.690936 4 0.516688e+01 0.713228 1.642269 5 0.430954e+01 0.634431 1.460832 6 0.411978e+01 0.614874 1.415801 7 0.335288e+01 0.525418 1.209820 8 0.316663e+01 0.500598 1.152668 9 0.301292e+01 0.478987 1.102909 10 0.280905e+01 0.448559 1.032845 11 0.255369e+01 0.407169 0.937541 12 0.250057e+01 0.398038 0.916517 13 0.201498e+01 0.304271 0.700609 14 0.186543e+01 0.270780 0.623494 15 0.177372e+01 0.248884 0.573077 16 0.174470e+01 0.241720 0.556581 17 0.171455e+01 0.234151 0.539152 18 0.162267e+01 0.210229 0.484071 19 0.159046e+01 0.201522 0.464021 20 0.154838e+01 0.189878 0.437210 21 0.146363e+01 0.165432 0.380921 22 0.143820e+01 0.157820 0.363393 23 0.138536e+01 0.141562 0.325958 24 0.133554e+01 0.125657 0.289336 25 0.132465e+01 0.122101 0.281147 26 0.128122e+01 0.107624 0.247813 27 0.127345e+01 0.104981 0.241727 28 0.122565e+01 0.088365 0.203468 29 0.119432e+01 0.077119 0.177573 30 0.117330e+01 0.069408 0.159818 31 0.114765e+01 0.059808 0.137713 32 0.113698e+01 0.055753 0.128376 33 0.112294e+01 0.050358 0.115954 34 0.109775e+01 0.040505 0.093267 35 0.108011e+01 0.033468 0.077062 36 0.106036e+01 0.025455 0.058612 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.241362e+07 6.382668 14.696636 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2338 1.8220 0.9971 2.4158 -5.7520 -12.6291 -43.4854 -1.4073 -2.6067 1.8774 14.8701 7.9931 -22.8632 -1.4073 -2.6067 1.8774 149.5233 64.2734 31.1715 -58.5869 56.0282 -26.6146 2.1749 -8.6839 -8.1876 -21.2427 -308.9700 -414.9566 -332.7272 219.4431 -208.9228 -266.0985 2.3979 27.4895 26.4729 -236.3414 -369.1922 -156.5701 -41.1997 14.5095 -16.5738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6577209 1.084E-9 6.414E-6 0.2355836 0.2593084 -688.3984124 -688.3974683 -688.4765208 5.7896947,-13.9957268,8.2060321,-0.4437025,-0.5714524,-9.0081197 C01 [X(H19O9)] -0.8467241 -0.4188831 0.1046561 -0.7665543 0.0359211 -0.0267908 0.0237423 -0.5310798 0.0476302 0.0086556 0.0412123 -0.6138212 0.2921823 0.0232626 -0.0618561 0.0460158 0.3109386 0.0094605 -0.0634696 -0.0076193 0.3119555 0.2975646 0.0351563 -0.0499768 0.0259428 0.2919802 0.0014714 -0.0633567 0.017104 0.3273364 1.0952973 0.0531157 -0.1896371 0.0413709 0.2999932 0.0205787 -0.1541391 0.0195574 0.2978276 0.2464013 -0.0194108 0.1171251 0.0004643 0.3313951 -0.0427589 0.1039094 -0.0639629 0.6077186 0.3015187 0.009615 0.047737 0.0204522 0.3688867 0.0049472 0.0300734 0.0206321 0.2556428 -0.8147109 -0.0061567 -0.0140156 -0.0305364 -0.7323106 -0.0684036 0.0019696 -0.0921639 -0.6160076 0.7383423 0.0443818 0.0588396 0.0509388 0.2235366 0.0257053 0.0718376 0.0324232 0.3240936 -0.9179777 -0.1713996 0.0058885 -0.2352733 -0.8268589 0.2496823 0.0189225 0.2190636 -1.0891601 0.3376653 0.2261768 -0.2113185 0.3236561 1.0954098 -0.6772187 -0.236736 -0.5469541 0.7516847 0.3381406 -0.0506948 -0.0135309 -0.0041855 0.2181094 0.0293901 -0.0291786 0.0283925 0.3439489 0.3798877 0.0288882 0.324705 0.0497433 0.318774 0.2048462 0.3102351 0.1447507 1.0902324 -0.6639937 -0.0697708 -0.0276265 -0.1015853 -0.6799597 0.0867016 0.0087314 0.0915745 -0.7495157 0.2180885 -0.012291 0.0481404 -0.0043648 0.3637556 -0.0222778 -0.0016384 -0.0235228 0.3266849 -0.8093442 -0.0088053 0.1112409 -0.0231845 -0.8984863 -0.0119541 0.1118963 0.0199487 -0.7181868 0.2739409 0.0163925 -0.0275961 0.0643486 0.3264097 0.0173792 -0.0209774 -0.000639 0.3113915 -0.6276402 -0.0870833 0.1107772 -0.0864604 -0.644887 0.0182434 0.0813105 0.0100675 -0.6610696 0.2914023 0.0287186 0.0348983 0.0268621 0.3574726 0.0145924 0.0618015 0.0124852 0.2678277 -0.6792006 -0.0641706 0.2776653 -0.0975067 -0.8665274 0.2520895 0.2817983 0.2242032 -1.115854 0.5675388 0.0659342 -0.3886351 0.0264007 0.2479862 -0.0586502 -0.3592561 -0.108873 0.8040509 0.2830097 -0.0620258 -0.0320623 -0.0610699 0.3254865 0.1405584 -0.0506818 0.1255545 0.6044146 -0.7567316 0.0749495 0.0476951 0.0479808 -0.786102 0.0760504 0.0598175 0.0993174 -0.6819498 0.2769702 -0.1004938 0.0151583 -0.1099802 0.7208379 -0.2168414 0.0112507 -0.2071331 0.3327984 0.3013283 -0.0218117 -0.0460845 0.0071577 0.3257956 0.0040799 -0.051733 -0.0378956 0.2598023 -1.0896053 0.0165885 -0.1633472 -0.0075881 -0.7890635 0.0097925 -0.1306218 0.0657257 -0.9797292 0.7914052 0.2096554 -0.2397432 0.1926926 0.3257613 -0.0633119 -0.2122402 -0.0652847 0.351226 0.8442013 -0.2140371 0.3186946 -0.1858539 0.3179441 -0.0853488 0.2471476 -0.0732644 0.3740738 0.2508731 0.0193952 -0.0263447 -0.00018 0.9848018 0.0335663 -0.0353284 0.0553002 0.2825835 78.4455789|1.5015891|71.8217262|-0.673776|-3.8968061|77.1918478 -0.000013561 0.000008895 -0.000001553 0.000003816 -0.000007343 -0.000000121 0.000001736 0.000001145 0.000001196 -0.000002118 0.000011255 -0.000009813 0.000000089 0.000000356 0.000004008 0.000002674 -0.000001395 0.000000963 -0.000001533 -0.000000659 0.000000527 -0.000001390 -0.000002316 -0.000000546 0.000006398 0.000006137 0.000008146 -0.000008035 -0.000021651 0.000007672 0.000000586 -0.000002602 -0.000001072 0.000000580 0.000000280 -0.000007366 -0.000000293 0.000000409 0.000002263 -0.000002487 -0.000000069 -0.000004712 0.000005464 -0.000009874 -0.000007618 -0.000001951 0.000002671 0.000004069 0.000002039 -0.000004816 0.000006544 -0.000000257 0.000002724 -0.000005762 0.000014528 0.000022172 0.000000206 -0.000009374 -0.000003009 0.000000008 -0.000005271 -0.000008099 -0.000003389 -0.000004555 -0.000003387 -0.000007489 0.000005368 0.000003674 0.000005678 0.000000656 -0.000001283 0.000001182 -0.000000742 -0.000008980 0.000012902 0.000002160 0.000007987 -0.000007545 0.000005898 -0.000005098 -0.000002518 -0.000000426 0.000012878 0.000004139 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0807,1.311,-2.6114;-3.6098,.862,-3.2793;-3.3792,2.2268,-2.5974;.9946,1.3351,.6931;2.1467,1.4561,-1.7342;-1.8976,-1.5607,4.9639;2.5607,-1.4592,-.0586;1.6631,-1.8205,-.1887;.0027,1.258,.8286;-.2022,.415,1.451;3.1159,-2.1644,.2869;-.3917,1.052,-.0852;1.5343,1.4173,-2.4882;2.0581,1.3717,-3.2934;2.5356,1.1697,.1516;3.2639,1.6123,.6015;-2.1771,-1.2255,4.1051;-3.0624,-.866,4.225;-.4159,-.8059,2.0945;-1.0771,-.9391,2.8092;-.4992,-1.5082,1.4258;-.1783,-2.0138,-.4112;-.4873,-1.2608,-.9621;-.5089,-2.8194,-.8236;-.7438,.4524,-1.5092;.0083,.7658,-2.0687;-1.5807,.7542,-1.9276;2.7144,.1924,.154; 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:-3.0807,1.311,-2.6114;-3.6098,.862,-3.2793;-3.3792,2.2268,-2.5974;.9946,1.3351,.6931;2.1467,1.4561,-1.7342;-1.8976,-1.5607,4.9639;2.5607,-1.4592,-.0586;1.6631,-1.8205,-.1887;.0027,1.258,.8286;-.2022,.415,1.451;3.1159,-2.1644,.2869;-.3917,1.052,-.0852;1.5343,1.4173,-2.4882;2.0581,1.3717,-3.2934;2.5356,1.1697,.1516;3.2639,1.6123,.6015;-2.1771,-1.2255,4.1051;-3.0624,-.866,4.225;-.4159,-.8059,2.0945;-1.0771,-.9391,2.8092;-.4992,-1.5082,1.4258;-.1783,-2.0138,-.4112;-.4873,-1.2608,-.9621;-.5089,-2.8194,-.8236;-.7438,.4524,-1.5092;.0083,.7658,-2.0687;-1.5807,.7542,-1.9276;2.7144,.1924,.154; 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/ CONF116 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 45 589.3669438871 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) -0.0235209585 0.000000 0.963144 0.000000 0.963313 1.542983 0.000000 5.246718 6.099514 5.545474 0.000000 5.302413 5.989743 5.645710 2.689510 0.000000 8.187258 8.760781 8.585615 5.915257 8.385777 0.000000 6.783527 7.337319 7.437376 3.290278 3.387967 6.716536 0.000000 6.178932 6.674671 6.899775 3.343932 3.654896 6.268576 0.976245 0.000000 4.619941 5.484716 4.910520 1.004098 3.347227 5.353184 3.835907 3.642678 0.000000 5.058835 5.847017 5.455778 1.689211 4.092268 4.372395 3.664046 3.341442 1.067748 0.000000 7.673035 8.192152 8.353862 4.112271 4.258162 6.882811 0.961646 1.566822 4.658115 4.360918 0.000000 3.698548 4.538101 4.076299 1.614870 3.053855 5.881037 3.876044 3.533259 1.016426 1.673798 4.773507 0.000000 4.617835 5.234104 4.980903 3.227728 0.972093 8.728082 3.902700 3.973353 3.656818 4.420098 4.799059 3.101190 0.000000 5.184209 5.690801 5.547968 4.126021 1.563961 9.613985 4.327884 4.470451 4.607453 5.341682 5.142071 4.049256 0.961686 0.000000 6.260749 7.044995 6.607525 1.641684 1.946730 7.089819 2.637424 3.133354 2.623300 3.123042 3.386841 2.939258 2.834184 3.483817 0.000000 7.118093 7.929144 7.398723 2.288011 2.593849 7.465909 3.219435 3.869231 3.288264 3.764209 3.792649 3.761560 3.546198 4.084320 0.963712 0.000000 7.236156 7.806411 7.634584 5.315899 7.744922 0.963303 6.311736 5.791208 4.653499 3.692676 6.593611 5.092462 8.014402 8.911814 6.601255 7.066390 0.000000 7.174673 7.720116 7.497366 5.811917 8.248516 1.544419 7.093643 6.536177 5.043945 4.185261 7.440734 5.421111 8.450401 9.367623 7.216175 7.700248 0.962947 0.000000 5.807599 6.470022 6.323954 2.921884 5.132487 3.316371 3.731337 3.250339 2.457134 1.396533 4.193583 2.864151 5.454085 6.316018 4.048313 4.649508 2.705640 3.397982 0.000000 6.201610 6.835806 6.674824 3.733887 6.063996 2.387937 4.661383 4.156082 3.148957 2.107987 5.044233 3.579302 6.358785 7.239522 4.955910 5.498025 1.723795 2.439465 0.982705 0.000000 5.559711 6.118100 6.199185 3.294333 5.076709 3.804808 3.401288 2.716543 2.874111 1.946145 3.846595 2.974702 5.292693 6.091291 4.243155 4.957648 3.173995 3.849392 0.973374 1.603679 0.000000 4.931406 5.317068 5.745212 3.716238 4.381325 5.661554 2.816758 1.864887 3.503583 3.060666 3.370716 3.090437 4.361123 4.976941 4.220987 5.101322 5.001410 5.579409 2.791858 3.512001 1.932145 0.000000 4.007490 4.430107 4.816680 3.416732 3.862044 6.098822 3.185273 2.352799 3.129082 2.951686 3.919083 2.475236 3.686208 4.340979 4.035512 4.977053 5.341627 5.804501 3.091088 3.830634 2.400625 0.982816 0.000000 5.183697 5.403620 6.070349 4.671266 5.114807 6.083389 3.443504 2.473595 4.429136 3.966017 3.847237 3.942906 4.989542 5.500439 5.112030 5.992105 5.442014 5.985320 3.546605 4.129852 2.603636 0.963488 1.564928 0.000000 2.722684 3.393364 3.358250 2.941304 3.068032 6.876385 4.083920 3.564117 2.582996 3.009608 4.997047 1.584701 2.660669 3.446608 3.745321 4.675712 6.032454 6.324157 3.831164 4.549279 3.538041 2.758166 1.816626 3.351123 0.000000 3.183316 3.816472 3.726783 2.987317 2.271758 7.648672 3.937805 3.600260 2.938829 3.543407 4.877701 2.043557 1.711439 2.463465 3.388240 4.294798 6.845251 7.190427 4.470203 5.280021 4.199995 3.241684 2.361676 3.830405 0.988396 0.000000 1.739932 2.440451 2.418965 3.719893 3.797853 7.276755 5.054135 4.491718 3.218348 3.664745 5.956544 2.212859 3.233812 3.935505 4.630349 5.532022 6.377164 6.532544 4.468577 5.055471 4.187244 3.453719 2.487598 3.890847 0.983172 1.595362 0.000000 6.517743 7.227079 6.988557 2.133983 2.341853 6.890502 1.672369 2.296576 2.990635 3.199727 2.394432 3.231699 3.142257 3.702075 0.993457 1.586943 6.445852 7.145926 3.815886 4.765082 3.851849 3.681658 3.688906 4.518438 3.846125 3.548486 4.805883 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9515,3.7703,.0657;-2.2258,4.3548,.7803;-2.2008,4.208,-.7554;-.1723,-.89,-1.5603;-2.6833,-1.417,-.7536;5.4958,.4132,-.4812;-.2202,-2.691,1.1929;.0501,-1.8618,1.6315;.2522,.0167,-1.4829;1.1764,-.0722,-.9557;.1962,-3.4216,1.6593;-.3684,.5696,-.8977;-3.1649,-.6636,-.3723;-4.0049,-.9888,-.0355;-1.0167,-2.2709,-1.2861;-.9881,-2.9974,-1.9186;4.6883,.9348,-.4188;4.905,1.8166,-.7394;2.264,-.2213,-.0924;3.1295,.2261,-.2208;1.9604,-.1067,.8252;.4379,-.0783,2.0145;-.2465,.4715,1.5726;.4684,.197,2.9373;-1.3035,1.1324,.2512;-2.125,.5928,.1463;-1.5543,2.0816,.1995;-.6966,-2.6079,-.4081; 0.6899154 0.5059290 0.3704371 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= 2.26D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657720895764 -688.657720896 1 6.864465038256e+02 -2.795203304741e+03 8.307556570906e+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. PT49.500S Tue Aug 1 12:24:50 2023 -19.30412 -19.27240 -19.26917 -19.26900 -19.26623 -19.26007 -19.25896 -19.25205 -19.24973 -1.21178 -1.16230 -1.16166 -1.15972 -1.15632 -1.14782 -1.14189 -1.13646 -1.13213 -0.71278 -0.70553 -0.69264 -0.68528 -0.67942 -0.67829 -0.67665 -0.67505 -0.66649 -0.66269 -0.58470 -0.56488 -0.56027 -0.54116 -0.53935 -0.52359 -0.51489 -0.50851 -0.49874 -0.47384 -0.46952 -0.46544 -0.45997 -0.45947 -0.45775 -0.44635 -0.44385 -0.12311 -0.09870 -0.09579 -0.08487 -0.06634 -0.05690 -0.04206 -0.02329 -0.01707 -0.01399 -0.00776 -0.00162 -0.00050 0.01521 0.01892 0.02090 0.02491 0.03233 0.03827 0.04364 0.05490 0.06070 0.06385 0.06830 0.07558 0.08212 0.08407 0.08586 0.10200 0.10258 0.10667 0.10930 0.12063 0.12546 0.13252 0.13577 0.14253 0.15299 0.15495 0.15660 0.16513 0.17129 0.17951 0.18892 0.19848 0.20180 0.21565 0.21802 0.23065 0.24909 0.26577 0.30345 0.31408 0.33754 0.35740 0.36534 0.37122 0.38383 0.38862 0.39672 0.40491 0.41033 0.42038 0.42326 0.44488 0.45004 0.46544 0.47709 0.48851 0.50397 0.51398 0.53500 0.54993 0.56425 0.77178 0.77660 0.78597 0.79437 0.81671 0.82619 0.83224 0.84250 0.86280 0.87018 0.87862 0.88837 0.89033 0.90638 0.91355 0.91825 0.93018 0.93215 0.93941 0.94850 0.95113 0.95618 0.96169 0.97715 0.99923 1.01373 1.01684 1.08639 1.10965 1.12530 1.12715 1.12837 1.13658 1.15169 1.16062 1.17420 1.18051 1.19220 1.19743 1.22591 1.25056 1.27063 1.28079 1.28542 1.29589 1.31639 1.32883 1.33401 1.35289 1.36030 1.36756 1.38730 1.39244 1.42405 1.43307 1.44388 1.45150 1.46887 1.48250 1.49120 1.51009 1.51553 1.54615 1.55671 1.57510 1.58465 1.60739 1.65179 1.67612 1.70617 1.74034 1.77205 1.78780 1.84723 1.85015 1.89773 1.90155 1.90712 1.91868 1.95278 1.95621 2.03910 2.05922 2.10431 2.10565 2.13782 2.14625 2.18164 2.20718 2.21821 2.23037 2.24262 2.24766 2.25771 2.29937 2.33769 2.34411 2.39703 2.41801 2.43484 2.43639 2.46981 2.51600 2.52926 2.57331 2.61330 2.63761 2.65394 2.66528 2.68071 2.71300 2.73622 2.93937 2.95394 2.95486 2.95692 2.97045 2.98296 2.99830 3.00205 3.00604 3.01503 3.02286 3.02981 3.03473 3.04105 3.05589 3.10255 3.14208 3.15351 3.15886 3.16695 3.18565 3.18786 3.19083 3.21139 3.24097 3.24565 3.45166 3.55862 3.56047 3.56200 3.57768 3.59924 3.61039 3.61827 3.61932 3.69779 3.72650 3.73075 3.74043 3.77063 3.77420 3.78604 3.81598 3.81924 3.82905 4.80277 4.80430 4.83952 4.84208 4.85936 4.87779 4.88936 4.90899 4.98660 5.19748 5.23864 5.24696 5.25255 5.26003 5.31618 5.32863 5.35277 5.48601 5.48905 5.51499 5.52878 5.53621 5.53856 5.55187 5.58801 5.59427 5.72085 49.71679 49.72988 49.74441 49.75425 49.76555 49.77712 49.80101 49.81042 49.84282 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 -0.622640 0.308246 0.304479 0.417177 0.343801 0.304914 -0.669097 0.365025 -0.530224 0.481778 0.319499 0.385607 -0.650202 0.318143 -0.726841 0.340099 -0.618375 0.308798 -0.754695 0.522865 0.348605 -0.681675 0.357198 0.326978 -0.863501 0.419124 0.529684 0.415231 1.00000 1.2338 1.8220 0.9971 2.4158 -5.7520 -12.6291 -43.4854 -1.4073 -2.6067 1.8774 14.8701 7.9931 -22.8632 -1.4073 -2.6067 1.8774 149.5233 64.2734 31.1715 -58.5869 56.0282 -26.6146 2.1749 -8.6839 -8.1876 -21.2427 -308.9700 -414.9567 -332.7272 219.4431 -208.9228 -266.0985 2.3979 27.4895 26.4729 -236.3414 -369.1922 -156.5701 -41.1997 14.5095 -16.5738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-250 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF116 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6577209 RMSD=1.038e-09 Dipole=-0.846724,-0.4188829,0.1046563 Quadrupole=5.7896925,-13.9957254,8.2060329,-0.4437028,-0.5714523,-9.0081202 PG=C01 [X(H19O9)] 0 -3.0806570745 1.3109774309 -2.6114201389 0 -3.6097715119 0.86198999 -3.2793231272 0 -3.3791690945 2.2267641006 -2.5974069282 0 0.994626933 1.3350940547 0.6930507816 0 2.1466780957 1.4560814104 -1.7342119021 0 -1.8975828005 -1.5606550023 4.9638851532 0 2.5607158645 -1.4592476394 -0.0585783536 0 1.6631344281 -1.8204642311 -0.1886708217 0 0.0027113006 1.2580437193 0.8286222342 0 -0.2021772145 0.4149939219 1.4510154645 0 3.1158796965 -2.1643531115 0.2869384209 0 -0.3917209465 1.0519526906 -0.0851998662 0 1.5343079505 1.4173132132 -2.4881775769 0 2.0581432739 1.3716617784 -3.2933815228 0 2.5356131234 1.1696651045 0.1516441325 0 3.2639323252 1.6123309552 0.6014642108 0 -2.177115237 -1.2255035686 4.10511439 0 -3.0623522814 -0.8659839386 4.2249846542 0 -0.4158689743 -0.8058728722 2.0945395837 0 -1.0771067665 -0.9390553838 2.8091978857 0 -0.4992039864 -1.5081850793 1.4257579346 0 -0.1783003214 -2.0138192455 -0.4112334536 0 -0.4872852868 -1.2607909617 -0.962055355 0 -0.5088797698 -2.8194291562 -0.8235677901 0 -0.7437848594 0.4523777054 -1.509222054 0 0.0083192294 0.7658431924 -2.068690767 0 -1.5807463736 0.7542211123 -1.9275681383 0 2.7143868346 0.1924288822 0.1539529617 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:-3.0807,1.311,-2.6114;-3.6098,.862,-3.2793;-3.3792,2.2268,-2.5974;.9946,1.3351,.6931;2.1467,1.4561,-1.7342;-1.8976,-1.5607,4.9639;2.5607,-1.4592,-.0586;1.6631,-1.8205,-.1887;.0027,1.258,.8286;-.2022,.415,1.451;3.1159,-2.1644,.2869;-.3917,1.052,-.0852;1.5343,1.4173,-2.4882;2.0581,1.3717,-3.2934;2.5356,1.1697,.1516;3.2639,1.6123,.6015;-2.1771,-1.2255,4.1051;-3.0624,-.866,4.225;-.4159,-.8059,2.0945;-1.0771,-.9391,2.8092;-.4992,-1.5082,1.4258;-.1783,-2.0138,-.4112;-.4873,-1.2608,-.9621;-.5089,-2.8194,-.8236;-.7438,.4524,-1.5092;.0083,.7658,-2.0687;-1.5807,.7542,-1.9276;2.7144,.1924,.154; 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/ CONF116 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 45 589.3669438871 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) -0.0235209585 0.000000 0.963144 0.000000 0.963313 1.542983 0.000000 5.246718 6.099514 5.545474 0.000000 5.302413 5.989743 5.645710 2.689510 0.000000 8.187258 8.760781 8.585615 5.915257 8.385777 0.000000 6.783527 7.337319 7.437376 3.290278 3.387967 6.716536 0.000000 6.178932 6.674671 6.899775 3.343932 3.654896 6.268576 0.976245 0.000000 4.619941 5.484716 4.910520 1.004098 3.347227 5.353184 3.835907 3.642678 0.000000 5.058835 5.847017 5.455778 1.689211 4.092268 4.372395 3.664046 3.341442 1.067748 0.000000 7.673035 8.192152 8.353862 4.112271 4.258162 6.882811 0.961646 1.566822 4.658115 4.360918 0.000000 3.698548 4.538101 4.076299 1.614870 3.053855 5.881037 3.876044 3.533259 1.016426 1.673798 4.773507 0.000000 4.617835 5.234104 4.980903 3.227728 0.972093 8.728082 3.902700 3.973353 3.656818 4.420098 4.799059 3.101190 0.000000 5.184209 5.690801 5.547968 4.126021 1.563961 9.613985 4.327884 4.470451 4.607453 5.341682 5.142071 4.049256 0.961686 0.000000 6.260749 7.044995 6.607525 1.641684 1.946730 7.089819 2.637424 3.133354 2.623300 3.123042 3.386841 2.939258 2.834184 3.483817 0.000000 7.118093 7.929144 7.398723 2.288011 2.593849 7.465909 3.219435 3.869231 3.288264 3.764209 3.792649 3.761560 3.546198 4.084320 0.963712 0.000000 7.236156 7.806411 7.634584 5.315899 7.744922 0.963303 6.311736 5.791208 4.653499 3.692676 6.593611 5.092462 8.014402 8.911814 6.601255 7.066390 0.000000 7.174673 7.720116 7.497366 5.811917 8.248516 1.544419 7.093643 6.536177 5.043945 4.185261 7.440734 5.421111 8.450401 9.367623 7.216175 7.700248 0.962947 0.000000 5.807599 6.470022 6.323954 2.921884 5.132487 3.316371 3.731337 3.250339 2.457134 1.396533 4.193583 2.864151 5.454085 6.316018 4.048313 4.649508 2.705640 3.397982 0.000000 6.201610 6.835806 6.674824 3.733887 6.063996 2.387937 4.661383 4.156082 3.148957 2.107987 5.044233 3.579302 6.358785 7.239522 4.955910 5.498025 1.723795 2.439465 0.982705 0.000000 5.559711 6.118100 6.199185 3.294333 5.076709 3.804808 3.401288 2.716543 2.874111 1.946145 3.846595 2.974702 5.292693 6.091291 4.243155 4.957648 3.173995 3.849392 0.973374 1.603679 0.000000 4.931406 5.317068 5.745212 3.716238 4.381325 5.661554 2.816758 1.864887 3.503583 3.060666 3.370716 3.090437 4.361123 4.976941 4.220987 5.101322 5.001410 5.579409 2.791858 3.512001 1.932145 0.000000 4.007490 4.430107 4.816680 3.416732 3.862044 6.098822 3.185273 2.352799 3.129082 2.951686 3.919083 2.475236 3.686208 4.340979 4.035512 4.977053 5.341627 5.804501 3.091088 3.830634 2.400625 0.982816 0.000000 5.183697 5.403620 6.070349 4.671266 5.114807 6.083389 3.443504 2.473595 4.429136 3.966017 3.847237 3.942906 4.989542 5.500439 5.112030 5.992105 5.442014 5.985320 3.546605 4.129852 2.603636 0.963488 1.564928 0.000000 2.722684 3.393364 3.358250 2.941304 3.068032 6.876385 4.083920 3.564117 2.582996 3.009608 4.997047 1.584701 2.660669 3.446608 3.745321 4.675712 6.032454 6.324157 3.831164 4.549279 3.538041 2.758166 1.816626 3.351123 0.000000 3.183316 3.816472 3.726783 2.987317 2.271758 7.648672 3.937805 3.600260 2.938829 3.543407 4.877701 2.043557 1.711439 2.463465 3.388240 4.294798 6.845251 7.190427 4.470203 5.280021 4.199995 3.241684 2.361676 3.830405 0.988396 0.000000 1.739932 2.440451 2.418965 3.719893 3.797853 7.276755 5.054135 4.491718 3.218348 3.664745 5.956544 2.212859 3.233812 3.935505 4.630349 5.532022 6.377164 6.532544 4.468577 5.055471 4.187244 3.453719 2.487598 3.890847 0.983172 1.595362 0.000000 6.517743 7.227079 6.988557 2.133983 2.341853 6.890502 1.672369 2.296576 2.990635 3.199727 2.394432 3.231699 3.142257 3.702075 0.993457 1.586943 6.445852 7.145926 3.815886 4.765082 3.851849 3.681658 3.688906 4.518438 3.846125 3.548486 4.805883 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9515,3.7703,.0657;-2.2258,4.3548,.7803;-2.2008,4.208,-.7554;-.1723,-.89,-1.5603;-2.6833,-1.417,-.7536;5.4958,.4132,-.4812;-.2202,-2.691,1.1929;.0501,-1.8618,1.6315;.2522,.0167,-1.4829;1.1764,-.0722,-.9557;.1962,-3.4216,1.6593;-.3684,.5696,-.8977;-3.1649,-.6636,-.3723;-4.0049,-.9888,-.0355;-1.0167,-2.2709,-1.2861;-.9881,-2.9974,-1.9186;4.6883,.9348,-.4188;4.905,1.8166,-.7394;2.264,-.2213,-.0924;3.1295,.2261,-.2208;1.9604,-.1067,.8252;.4379,-.0783,2.0145;-.2465,.4715,1.5726;.4684,.197,2.9373;-1.3035,1.1324,.2512;-2.125,.5928,.1463;-1.5543,2.0816,.1995;-.6966,-2.6079,-.4081; 0.6899154 0.5059290 0.3704371 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= 2.26D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657720895763 -688.657720896 1 6.864465038256e+02 -2.795203304741e+03 8.307556570906e+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. PT1266.700S Tue Aug 1 12:27:50 2023 -19.30412 -19.27240 -19.26917 -19.26900 -19.26623 -19.26007 -19.25896 -19.25205 -19.24973 -1.21178 -1.16230 -1.16166 -1.15972 -1.15632 -1.14782 -1.14189 -1.13646 -1.13213 -0.71278 -0.70553 -0.69264 -0.68528 -0.67942 -0.67829 -0.67665 -0.67505 -0.66649 -0.66269 -0.58470 -0.56488 -0.56027 -0.54116 -0.53935 -0.52359 -0.51489 -0.50851 -0.49874 -0.47384 -0.46952 -0.46544 -0.45997 -0.45947 -0.45775 -0.44635 -0.44385 -0.12311 -0.09870 -0.09579 -0.08487 -0.06634 -0.05690 -0.04206 -0.02329 -0.01707 -0.01399 -0.00776 -0.00162 -0.00050 0.01521 0.01892 0.02090 0.02491 0.03233 0.03827 0.04364 0.05490 0.06070 0.06385 0.06830 0.07558 0.08212 0.08407 0.08586 0.10200 0.10258 0.10667 0.10930 0.12063 0.12546 0.13252 0.13577 0.14253 0.15299 0.15495 0.15660 0.16513 0.17129 0.17951 0.18892 0.19848 0.20180 0.21565 0.21802 0.23065 0.24909 0.26577 0.30345 0.31408 0.33754 0.35740 0.36534 0.37122 0.38383 0.38862 0.39672 0.40491 0.41033 0.42038 0.42326 0.44488 0.45004 0.46544 0.47709 0.48851 0.50397 0.51398 0.53500 0.54993 0.56425 0.77178 0.77660 0.78597 0.79437 0.81671 0.82619 0.83224 0.84250 0.86280 0.87018 0.87862 0.88837 0.89033 0.90638 0.91355 0.91825 0.93018 0.93215 0.93941 0.94850 0.95113 0.95618 0.96169 0.97715 0.99923 1.01373 1.01684 1.08639 1.10965 1.12530 1.12715 1.12837 1.13658 1.15169 1.16062 1.17420 1.18051 1.19220 1.19743 1.22591 1.25056 1.27063 1.28079 1.28542 1.29589 1.31639 1.32883 1.33401 1.35289 1.36030 1.36756 1.38730 1.39244 1.42405 1.43307 1.44388 1.45150 1.46887 1.48250 1.49120 1.51009 1.51553 1.54615 1.55671 1.57510 1.58465 1.60739 1.65179 1.67612 1.70617 1.74034 1.77205 1.78780 1.84723 1.85015 1.89773 1.90155 1.90712 1.91868 1.95278 1.95621 2.03910 2.05922 2.10431 2.10565 2.13782 2.14625 2.18164 2.20718 2.21821 2.23037 2.24262 2.24766 2.25771 2.29937 2.33769 2.34411 2.39703 2.41801 2.43484 2.43639 2.46981 2.51600 2.52926 2.57331 2.61330 2.63761 2.65394 2.66528 2.68071 2.71300 2.73622 2.93937 2.95394 2.95486 2.95692 2.97045 2.98296 2.99830 3.00205 3.00604 3.01503 3.02286 3.02981 3.03473 3.04105 3.05589 3.10255 3.14208 3.15351 3.15886 3.16695 3.18565 3.18786 3.19083 3.21139 3.24097 3.24565 3.45166 3.55862 3.56047 3.56200 3.57768 3.59924 3.61039 3.61827 3.61932 3.69779 3.72650 3.73075 3.74043 3.77063 3.77420 3.78604 3.81598 3.81924 3.82905 4.80277 4.80430 4.83952 4.84208 4.85936 4.87779 4.88936 4.90899 4.98660 5.19748 5.23864 5.24696 5.25255 5.26003 5.31618 5.32863 5.35277 5.48601 5.48905 5.51499 5.52878 5.53621 5.53856 5.55187 5.58801 5.59427 5.72085 49.71679 49.72988 49.74441 49.75425 49.76555 49.77712 49.80101 49.81042 49.84282 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 -0.622640 0.308246 0.304479 0.417177 0.343801 0.304914 -0.669097 0.365025 -0.530224 0.481778 0.319499 0.385607 -0.650202 0.318143 -0.726841 0.340099 -0.618375 0.308798 -0.754695 0.522865 0.348605 -0.681675 0.357198 0.326978 -0.863501 0.419124 0.529684 0.415231 1.00000 1.2338 1.8220 0.9971 2.4158 -5.7520 -12.6291 -43.4854 -1.4073 -2.6067 1.8774 14.8701 7.9931 -22.8632 -1.4073 -2.6067 1.8774 149.5233 64.2734 31.1715 -58.5869 56.0282 -26.6146 2.1749 -8.6839 -8.1876 -21.2427 -308.9700 -414.9567 -332.7272 219.4431 -208.9228 -266.0985 2.3979 27.4895 26.4729 -236.3414 -369.1922 -156.5701 -41.1997 14.5095 -16.5738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-250 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF116 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6577209 RMSD=1.038e-09 Dipole=-0.846724,-0.4188829,0.1046563 Quadrupole=5.7896925,-13.9957254,8.2060329,-0.4437028,-0.5714523,-9.0081202 PG=C01 [X(H19O9)] 0 -3.0806570745 1.3109774309 -2.6114201389 0 -3.6097715119 0.86198999 -3.2793231272 0 -3.3791690945 2.2267641006 -2.5974069282 0 0.994626933 1.3350940547 0.6930507816 0 2.1466780957 1.4560814104 -1.7342119021 0 -1.8975828005 -1.5606550023 4.9638851532 0 2.5607158645 -1.4592476394 -0.0585783536 0 1.6631344281 -1.8204642311 -0.1886708217 0 0.0027113006 1.2580437193 0.8286222342 0 -0.2021772145 0.4149939219 1.4510154645 0 3.1158796965 -2.1643531115 0.2869384209 0 -0.3917209465 1.0519526906 -0.0851998662 0 1.5343079505 1.4173132132 -2.4881775769 0 2.0581432739 1.3716617784 -3.2933815228 0 2.5356131234 1.1696651045 0.1516441325 0 3.2639323252 1.6123309552 0.6014642108 0 -2.177115237 -1.2255035686 4.10511439 0 -3.0623522814 -0.8659839386 4.2249846542 0 -0.4158689743 -0.8058728722 2.0945395837 0 -1.0771067665 -0.9390553838 2.8091978857 0 -0.4992039864 -1.5081850793 1.4257579346 0 -0.1783003214 -2.0138192455 -0.4112334536 0 -0.4872852868 -1.2607909617 -0.962055355 0 -0.5088797698 -2.8194291562 -0.8235677901 0 -0.7437848594 0.4523777054 -1.509222054 0 0.0083192294 0.7658431924 -2.068690767 0 -1.5807463736 0.7542211123 -1.9275681383 0 2.7143868346 0.1924288822 0.1539529617 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:-3.0807,1.311,-2.6114;-3.6098,.862,-3.2793;-3.3792,2.2268,-2.5974;.9946,1.3351,.6931;2.1467,1.4561,-1.7342;-1.8976,-1.5607,4.9639;2.5607,-1.4592,-.0586;1.6631,-1.8205,-.1887;.0027,1.258,.8286;-.2022,.415,1.451;3.1159,-2.1644,.2869;-.3917,1.052,-.0852;1.5343,1.4173,-2.4882;2.0581,1.3717,-3.2934;2.5356,1.1697,.1516;3.2639,1.6123,.6015;-2.1771,-1.2255,4.1051;-3.0624,-.866,4.225;-.4159,-.8059,2.0945;-1.0771,-.9391,2.8092;-.4992,-1.5082,1.4258;-.1783,-2.0138,-.4112;-.4873,-1.2608,-.9621;-.5089,-2.8194,-.8236;-.7438,.4524,-1.5092;.0083,.7658,-2.0687;-1.5807,.7542,-1.9276;2.7144,.1924,.154; 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/ CONF116 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 45 589.3669438871 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) -0.0235209585 0.000000 0.963144 0.000000 0.963313 1.542983 0.000000 5.246718 6.099514 5.545474 0.000000 5.302413 5.989743 5.645710 2.689510 0.000000 8.187258 8.760781 8.585615 5.915257 8.385777 0.000000 6.783527 7.337319 7.437376 3.290278 3.387967 6.716536 0.000000 6.178932 6.674671 6.899775 3.343932 3.654896 6.268576 0.976245 0.000000 4.619941 5.484716 4.910520 1.004098 3.347227 5.353184 3.835907 3.642678 0.000000 5.058835 5.847017 5.455778 1.689211 4.092268 4.372395 3.664046 3.341442 1.067748 0.000000 7.673035 8.192152 8.353862 4.112271 4.258162 6.882811 0.961646 1.566822 4.658115 4.360918 0.000000 3.698548 4.538101 4.076299 1.614870 3.053855 5.881037 3.876044 3.533259 1.016426 1.673798 4.773507 0.000000 4.617835 5.234104 4.980903 3.227728 0.972093 8.728082 3.902700 3.973353 3.656818 4.420098 4.799059 3.101190 0.000000 5.184209 5.690801 5.547968 4.126021 1.563961 9.613985 4.327884 4.470451 4.607453 5.341682 5.142071 4.049256 0.961686 0.000000 6.260749 7.044995 6.607525 1.641684 1.946730 7.089819 2.637424 3.133354 2.623300 3.123042 3.386841 2.939258 2.834184 3.483817 0.000000 7.118093 7.929144 7.398723 2.288011 2.593849 7.465909 3.219435 3.869231 3.288264 3.764209 3.792649 3.761560 3.546198 4.084320 0.963712 0.000000 7.236156 7.806411 7.634584 5.315899 7.744922 0.963303 6.311736 5.791208 4.653499 3.692676 6.593611 5.092462 8.014402 8.911814 6.601255 7.066390 0.000000 7.174673 7.720116 7.497366 5.811917 8.248516 1.544419 7.093643 6.536177 5.043945 4.185261 7.440734 5.421111 8.450401 9.367623 7.216175 7.700248 0.962947 0.000000 5.807599 6.470022 6.323954 2.921884 5.132487 3.316371 3.731337 3.250339 2.457134 1.396533 4.193583 2.864151 5.454085 6.316018 4.048313 4.649508 2.705640 3.397982 0.000000 6.201610 6.835806 6.674824 3.733887 6.063996 2.387937 4.661383 4.156082 3.148957 2.107987 5.044233 3.579302 6.358785 7.239522 4.955910 5.498025 1.723795 2.439465 0.982705 0.000000 5.559711 6.118100 6.199185 3.294333 5.076709 3.804808 3.401288 2.716543 2.874111 1.946145 3.846595 2.974702 5.292693 6.091291 4.243155 4.957648 3.173995 3.849392 0.973374 1.603679 0.000000 4.931406 5.317068 5.745212 3.716238 4.381325 5.661554 2.816758 1.864887 3.503583 3.060666 3.370716 3.090437 4.361123 4.976941 4.220987 5.101322 5.001410 5.579409 2.791858 3.512001 1.932145 0.000000 4.007490 4.430107 4.816680 3.416732 3.862044 6.098822 3.185273 2.352799 3.129082 2.951686 3.919083 2.475236 3.686208 4.340979 4.035512 4.977053 5.341627 5.804501 3.091088 3.830634 2.400625 0.982816 0.000000 5.183697 5.403620 6.070349 4.671266 5.114807 6.083389 3.443504 2.473595 4.429136 3.966017 3.847237 3.942906 4.989542 5.500439 5.112030 5.992105 5.442014 5.985320 3.546605 4.129852 2.603636 0.963488 1.564928 0.000000 2.722684 3.393364 3.358250 2.941304 3.068032 6.876385 4.083920 3.564117 2.582996 3.009608 4.997047 1.584701 2.660669 3.446608 3.745321 4.675712 6.032454 6.324157 3.831164 4.549279 3.538041 2.758166 1.816626 3.351123 0.000000 3.183316 3.816472 3.726783 2.987317 2.271758 7.648672 3.937805 3.600260 2.938829 3.543407 4.877701 2.043557 1.711439 2.463465 3.388240 4.294798 6.845251 7.190427 4.470203 5.280021 4.199995 3.241684 2.361676 3.830405 0.988396 0.000000 1.739932 2.440451 2.418965 3.719893 3.797853 7.276755 5.054135 4.491718 3.218348 3.664745 5.956544 2.212859 3.233812 3.935505 4.630349 5.532022 6.377164 6.532544 4.468577 5.055471 4.187244 3.453719 2.487598 3.890847 0.983172 1.595362 0.000000 6.517743 7.227079 6.988557 2.133983 2.341853 6.890502 1.672369 2.296576 2.990635 3.199727 2.394432 3.231699 3.142257 3.702075 0.993457 1.586943 6.445852 7.145926 3.815886 4.765082 3.851849 3.681658 3.688906 4.518438 3.846125 3.548486 4.805883 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9515,3.7703,.0657;-2.2258,4.3548,.7803;-2.2008,4.208,-.7554;-.1723,-.89,-1.5603;-2.6833,-1.417,-.7536;5.4958,.4132,-.4812;-.2202,-2.691,1.1929;.0501,-1.8618,1.6315;.2522,.0167,-1.4829;1.1764,-.0722,-.9557;.1962,-3.4216,1.6593;-.3684,.5696,-.8977;-3.1649,-.6636,-.3723;-4.0049,-.9888,-.0355;-1.0167,-2.2709,-1.2861;-.9881,-2.9974,-1.9186;4.6883,.9348,-.4188;4.905,1.8166,-.7394;2.264,-.2213,-.0924;3.1295,.2261,-.2208;1.9604,-.1067,.8252;.4379,-.0783,2.0145;-.2465,.4715,1.5726;.4684,.197,2.9373;-1.3035,1.1324,.2512;-2.125,.5928,.1463;-1.5543,2.0816,.1995;-.6966,-2.6079,-.4081; 0.6899154 0.5059290 0.3704371 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= 1.38D-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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665597753661 -688.684003565562 -0.018405811900 -688.684082259065 -0.000078693503 -688.684126168783 -0.000043909718 -688.684138323427 -0.000012154644 -688.684138491381 -0.000000167954 -688.684138548205 -0.000000056823 -688.684138549815 -0.000000001610 -688.684138549921 -0.000000000106 -688.684138549969 -0.000000000048 -688.684138550 10 6.863799460780e+02 -2.795198885645e+03 8.307913780881e+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. PT1248.400S Tue Aug 1 12:30:27 2023 -19.30466 -19.27219 -19.26876 -19.26860 -19.26595 -19.26026 -19.25975 -19.25192 -19.25026 -1.21122 -1.16135 -1.16077 -1.15875 -1.15509 -1.14720 -1.14134 -1.13534 -1.13159 -0.71221 -0.70499 -0.69170 -0.68441 -0.67901 -0.67702 -0.67557 -0.67394 -0.66529 -0.66215 -0.58510 -0.56503 -0.56044 -0.54167 -0.53954 -0.52395 -0.51508 -0.50898 -0.49975 -0.47423 -0.46985 -0.46591 -0.46085 -0.46062 -0.45861 -0.44735 -0.44510 -0.12424 -0.09945 -0.09661 -0.08606 -0.06751 -0.05819 -0.04337 -0.02438 -0.01865 -0.01541 -0.00858 -0.00245 -0.00137 0.01444 0.01793 0.01957 0.02382 0.03108 0.03626 0.04197 0.05304 0.05812 0.06210 0.06597 0.07331 0.07914 0.08102 0.08317 0.09816 0.10061 0.10397 0.10579 0.11666 0.12251 0.12878 0.13329 0.13818 0.14877 0.15224 0.15420 0.15883 0.16593 0.17301 0.17856 0.19229 0.19487 0.20183 0.20947 0.22190 0.23800 0.25485 0.29058 0.29645 0.32553 0.33217 0.34606 0.35217 0.35945 0.36642 0.36763 0.37281 0.38219 0.38848 0.39437 0.39913 0.41351 0.42917 0.43268 0.43860 0.44709 0.45070 0.47291 0.48396 0.49209 0.50306 0.51075 0.51242 0.51907 0.52994 0.54563 0.55291 0.55747 0.57249 0.57774 0.59580 0.60714 0.60946 0.61640 0.62231 0.62545 0.64222 0.64923 0.66170 0.67173 0.68460 0.69179 0.70756 0.71085 0.71807 0.73081 0.73514 0.74353 0.75057 0.75578 0.76637 0.77475 0.78626 0.79280 0.80335 0.81227 0.82010 0.82699 0.83782 0.83953 0.84669 0.85911 0.86259 0.86763 0.87274 0.88024 0.89059 0.90051 0.90883 0.91164 0.91985 0.93109 0.95085 0.95726 0.95906 0.96914 0.97513 0.98736 0.99746 1.00719 1.00807 1.01650 1.01907 1.02915 1.03087 1.04036 1.04825 1.05341 1.05731 1.06684 1.07309 1.08170 1.08490 1.10180 1.10564 1.12207 1.12908 1.15198 1.15732 1.17010 1.17364 1.19158 1.20059 1.20943 1.21770 1.22799 1.24310 1.24516 1.25990 1.26304 1.28632 1.28997 1.29696 1.31748 1.33784 1.35126 1.36075 1.38329 1.38508 1.39189 1.40365 1.40923 1.41098 1.42121 1.42644 1.42970 1.44431 1.46417 1.47139 1.47720 1.51404 1.53290 1.54609 1.55068 1.59390 1.59907 1.62850 1.62938 1.64006 1.65446 1.67615 1.72786 1.74896 1.78249 1.80826 1.86689 1.90022 1.93298 1.94990 2.00695 2.01567 2.08458 2.09646 2.10517 2.11007 2.11721 2.16852 2.21548 2.55730 2.55977 2.57164 2.57902 2.59346 2.60258 2.61651 2.62504 2.65703 2.67137 2.69349 2.71748 2.75223 2.79214 2.80544 2.83668 2.87288 2.89184 2.91159 2.92709 2.93978 2.96798 3.01562 3.03693 3.05910 3.06533 3.08408 3.09043 3.09839 3.10638 3.12597 3.14601 3.15334 3.16978 3.17172 3.18522 3.19062 3.20032 3.20396 3.20885 3.21352 3.22345 3.25193 3.25493 3.27407 3.28574 3.29176 3.30769 3.31597 3.31751 3.33234 3.33950 3.34641 3.36415 3.37243 3.37885 3.38789 3.39690 3.40687 3.42422 3.43594 3.44644 3.46665 3.48890 3.56194 3.56509 3.65765 3.66310 3.71036 3.73792 3.76018 3.77103 3.78189 3.82324 3.83360 3.85909 3.87721 3.87783 3.88096 3.89244 3.90281 3.95670 3.97215 3.97368 3.98529 3.99907 4.01963 4.02429 4.04149 4.06128 4.08937 4.09738 4.11097 4.13458 4.18629 4.20027 4.22572 4.27378 4.27675 4.30388 4.31545 4.32168 4.44571 4.44923 4.46394 4.50447 4.50997 4.51468 4.53624 4.60063 4.61079 4.65312 4.65560 4.69357 4.70890 4.72964 4.73414 4.74468 4.75535 4.75971 4.77331 4.87956 4.88121 4.92831 4.93548 4.94941 4.99304 5.00481 5.01012 5.02647 5.03328 5.04900 5.05215 5.07743 5.09308 5.09682 5.09878 5.10353 5.11099 5.11617 5.12759 5.12860 5.13811 5.15313 5.16975 5.18387 5.19392 5.20000 5.22768 5.23940 5.24184 5.25918 5.27406 5.28520 5.31421 5.31497 5.32183 5.32552 5.33068 5.34733 5.35882 5.36786 5.37579 5.39657 5.40304 5.42161 5.43329 5.44590 5.45191 5.45349 5.45460 5.46311 5.46980 5.47759 5.49726 5.50358 5.51220 5.51849 5.52109 5.55332 5.61005 5.62535 5.63668 5.63860 5.64885 5.65875 5.69094 5.70050 5.71988 5.73196 5.76192 5.79215 6.55469 6.67736 6.80301 6.81147 6.81577 6.84757 6.85150 6.86505 6.87645 6.88393 6.88557 6.88833 6.89189 6.90944 6.91515 6.94878 6.95928 6.99487 7.01766 14.20238 14.20309 14.21796 14.21849 14.22238 14.22766 14.23538 14.24486 14.24761 14.24965 14.25744 14.26684 14.28104 14.28822 14.29444 14.30230 14.31720 14.32563 14.33612 14.34830 14.35081 14.36168 14.36325 14.37207 14.39238 14.40623 14.41878 14.53096 14.53497 14.54503 14.55638 14.56465 14.56904 14.57544 14.58680 14.68460 14.78966 14.89355 14.90157 14.90764 14.92411 14.95813 14.96138 14.96326 14.96417 49.83623 49.84611 49.85881 49.87637 49.89037 49.91203 49.91893 49.94499 49.95536 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 -0.507751 0.252787 0.248588 0.451584 0.326947 0.250708 -0.601334 0.357335 -0.689564 0.593103 0.251800 0.494633 -0.581208 0.253310 -0.699933 0.292268 -0.501044 0.250567 -0.748662 0.475745 0.322759 -0.649920 0.386117 0.289591 -0.892222 0.435417 0.498290 0.440091 1.00000 1.2037 1.7702 0.8758 2.3129 -6.4244 -13.2956 -43.2512 -1.3847 -2.4006 1.8814 14.5660 7.6948 -22.2608 -1.3847 -2.4006 1.8814 145.0025 61.6600 29.8122 -56.7882 53.9166 -25.6465 1.9432 -8.4892 -7.9448 -20.6121 -343.1371 -433.6653 -331.4513 210.7366 -200.8992 -255.8510 2.4789 27.8310 26.6803 -243.9513 -368.7150 -157.1660 -39.7143 13.6907 -16.2251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-250 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF116 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6841385 RMSD=1.139e-09 Dipole=-0.820895,-0.3744047,0.1183173 Quadrupole=5.5849121,-13.5603979,7.9754858,-0.3554794,-0.5563267,-8.8534879 PG=C01 [X(H19O9)] 0 -3.0806570745 1.3109774309 -2.6114201389 0 -3.6097715119 0.86198999 -3.2793231272 0 -3.3791690945 2.2267641006 -2.5974069282 0 0.994626933 1.3350940547 0.6930507816 0 2.1466780957 1.4560814104 -1.7342119021 0 -1.8975828005 -1.5606550023 4.9638851532 0 2.5607158645 -1.4592476394 -0.0585783536 0 1.6631344281 -1.8204642311 -0.1886708217 0 0.0027113006 1.2580437193 0.8286222342 0 -0.2021772145 0.4149939219 1.4510154645 0 3.1158796965 -2.1643531115 0.2869384209 0 -0.3917209465 1.0519526906 -0.0851998662 0 1.5343079505 1.4173132132 -2.4881775769 0 2.0581432739 1.3716617784 -3.2933815228 0 2.5356131234 1.1696651045 0.1516441325 0 3.2639323252 1.6123309552 0.6014642108 0 -2.177115237 -1.2255035686 4.10511439 0 -3.0623522814 -0.8659839386 4.2249846542 0 -0.4158689743 -0.8058728722 2.0945395837 0 -1.0771067665 -0.9390553838 2.8091978857 0 -0.4992039864 -1.5081850793 1.4257579346 0 -0.1783003214 -2.0138192455 -0.4112334536 0 -0.4872852868 -1.2607909617 -0.962055355 0 -0.5088797698 -2.8194291562 -0.8235677901 0 -0.7437848594 0.4523777054 -1.509222054 0 0.0083192294 0.7658431924 -2.068690767 0 -1.5807463736 0.7542211123 -1.9275681383 0 2.7143868346 0.1924288822 0.1539529617