Gaussian 16 GINC-CIBELES01 LAMSABHI Optimization basicity/ CONF24 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0316,-1.1818,2.6142;.0947,-1.4479,3.5305;-.7546,-1.7495,2.2567;.6774,1.5614,1.0636;-.6583,-2.1349,-1.5053;-2.1449,-2.1248,.6576;-1.9378,.5769,-.5175;-1.7393,1.2977,-1.1241;1.5151,1.4996,.4973;1.702,.4758,.4456;-1.5918,.8806,.3409;1.2783,1.8377,-.4585;-.1948,-1.2989,-1.39;-.8681,-.6568,-1.0559;-.6542,1.3102,1.8786;-.4827,.43,2.296;-2.0012,-2.6247,1.4689;-2.8045,-2.4792,1.9799;1.7661,-1.0061,.4745;1.2875,-1.1974,1.3057;1.1116,-1.2336,-.2244;.9417,.1768,-3.3962;.2784,.3184,-4.0791;.526,-.455,-2.7735;.9121,2.3121,-1.7986;.9348,1.5445,-2.4292;1.5886,2.9236,-2.1103;-.865,1.9246,2.5899; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228860/Gau-11677.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228860/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF24 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 16 20 17 9 15 13 17 8 11 14 10 12 19 15 25 14 21 24 16 28 18 20 21 23 24 26 26 27 0.9625 0.9863 1.7037 1.8581 1.7149 1.013 1.5813 0.9629 0.9637 0.9627 0.9741 1.7193 1.0421 1.0411 1.4835 1.8516 1.468 0.9885 1.752 1.7736 0.9891 0.9633 0.9631 0.978 0.9841 0.9624 0.9797 1.675 0.9936 0.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 16 8 8 11 4 4 10 5 5 5 14 14 21 4 4 4 11 11 16 3 3 6 10 10 20 1 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 3 16 20 16 20 20 11 14 14 10 12 12 14 21 24 21 24 24 11 16 28 16 28 28 6 18 18 20 21 21 19 24 26 26 26 27 27 106.3844 118.3044 125.0928 106.4256 105.0887 93.6945 104.3876 102.2204 106.188 103.6499 107.7788 108.3179 106.0477 118.1012 121.017 105.0059 103.3812 101.4322 92.0183 102.2911 117.6178 103.4018 130.5704 107.097 103.3207 106.5843 104.1175 100.9991 100.8523 103.4682 160.7774 104.6862 106.6602 99.0867 108.9047 108.9739 105.601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 9 7 9 7 1 13 13 22 1 9 9 7 9 7 1 13 13 22 3 4 10 11 12 14 16 21 24 26 3 4 10 11 12 14 16 21 24 26 17 15 19 15 25 13 15 19 22 25 17 15 19 15 25 13 15 19 22 25 7 5 7 6 5 1 5 3 9 1 7 5 7 6 5 1 5 3 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.6554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.4473 173.4425 177.2933 179.4483 181.1674 166.7753 177.0395 167.7667 175.7392 177.7793 174.251 185.9303 169.7891 178.824 185.2444 187.014 192.0289 183.9044 180.3779 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 20 20 20 2 2 16 16 20 20 2 3 16 8 8 8 11 11 11 8 8 8 14 14 14 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 14 14 24 24 5 5 14 14 21 21 10 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 19 19 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 20 20 25 25 25 25 4 11 28 4 11 28 4 11 28 6 18 6 18 6 18 19 19 19 5 21 24 5 21 24 4 16 28 4 16 28 11 16 28 11 16 28 20 21 20 21 26 27 26 27 10 20 10 20 10 20 23 26 23 26 23 26 1 1 12 27 12 27 116.6218 -150.6235 -7.8363 -121.1856 -28.4309 114.3563 -15.8522 76.9025 -140.3103 167.6813 58.9112 39.9921 -68.778 -56.9404 -165.7105 -161.9218 74.9517 -33.1609 -131.3794 101.7012 -3.0059 120.2481 -6.6713 -111.3784 -50.6759 -153.0774 78.4982 54.7278 -47.6737 -176.0981 -79.6789 23.8539 140.2001 32.0617 135.5944 -108.0593 -24.9214 80.3101 -137.3612 -32.1297 -111.1007 133.8865 0.1335 -114.8792 -162.4086 -60.3491 -45.7724 56.2871 60.3394 162.3989 52.5159 160.3939 -65.8829 41.9951 -173.0946 -65.2165 50.5069 -53.6025 148.7447 -94.3638 40.7149 157.6064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 626.4533639135 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= 1.57D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 40 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00078 0.00173 0.00277 0.00358 0.00437 0.00456 0.00589 0.00637 0.00807 0.00991 0.01134 0.01401 0.01408 0.01736 0.01774 0.01852 0.02304 0.02844 0.02925 0.03165 0.03379 0.03814 0.04118 0.04182 0.04246 0.04465 0.04737 0.04902 0.05079 0.05415 0.05442 0.05670 0.05750 0.05928 0.05988 0.06235 0.06354 0.06546 0.06957 0.07085 0.07382 0.07598 0.07998 0.08104 0.08370 0.08600 0.08792 0.09394 0.09642 0.10252 0.10793 0.11445 0.12650 0.12831 0.13762 0.16268 0.17518 0.34954 0.39578 0.41478 0.44094 0.46062 0.47879 0.48211 0.49373 0.50156 0.51095 0.51786 0.53426 0.54668 0.54797 0.54870 0.54905 0.54956 0.55042 0.59257 0.66831 -7.74521800e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82365 1.86480 3.35336 3.43402 3.33173 1.90451 3.06145 1.82461 1.85219 1.82359 1.85214 3.34061 1.96123 1.94844 2.85048 3.45711 2.86044 1.86003 3.37753 3.34086 1.86437 1.82488 1.82387 1.85620 1.85961 1.82399 1.85861 3.24009 1.87355 1.82534 1.86294 2.14854 2.15769 1.80366 1.85304 1.59314 1.86297 2.10912 1.96881 1.80915 1.90667 1.90203 1.84955 2.02918 2.06221 1.76966 1.90051 1.82854 1.76905 1.79558 2.08232 1.70067 2.17949 1.86689 1.69651 1.93748 1.83927 1.76740 1.78522 1.81817 2.89813 1.83770 1.93029 1.80763 1.90143 1.92485 1.84873 2.90890 2.93273 3.02595 2.90538 3.15035 3.03436 2.83591 3.08945 2.99910 3.04989 3.08407 2.96357 3.23652 2.90378 3.13229 3.20595 3.20702 3.33960 3.12688 3.14558 1.95571 -2.55857 -0.28894 -2.18610 -0.41719 1.85244 -0.34043 1.42848 -2.58508 2.68444 0.79817 0.38689 -1.49939 -1.22945 -3.11572 -2.73382 1.39261 -0.42758 -1.46370 2.71102 0.81839 2.59479 0.48633 -1.40630 -1.85536 2.62248 0.63209 0.55610 -1.24924 3.04355 -1.19514 0.53075 2.56604 0.77146 2.49735 -1.75055 -0.46597 1.39098 -2.46595 -0.60900 -1.74989 2.50843 0.21687 -1.80799 -3.05927 -1.26361 -1.07489 0.72077 0.87661 2.67227 1.07291 3.08826 -1.06255 0.95280 -2.92156 -0.90621 0.74393 -1.10450 2.42215 -1.79665 0.47116 2.53555 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00011 0.00018 -0.00005 0.00001 -0.00010 -0.00001 0.00001 0.00000 0.00003 -0.00031 0.00002 0.00003 -0.00009 -0.00022 -0.00013 0.00002 0.00021 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00006 -0.00003 0.00004 -0.00005 -0.00012 0.00006 0.00003 -0.00027 -0.00006 -0.00001 -0.00001 0.00016 0.00006 0.00029 -0.00019 -0.00002 0.00021 -0.00031 -0.00022 -0.00004 0.00015 0.00004 0.00004 0.00001 0.00012 0.00018 0.00000 0.00020 -0.00013 0.00004 -0.00012 -0.00002 0.00005 -0.00000 -0.00022 -0.00004 0.00001 -0.00005 0.00011 0.00013 0.00016 0.00004 -0.00013 -0.00006 -0.00005 0.00027 -0.00017 0.00001 -0.00008 0.00009 0.00027 0.00004 -0.00007 -0.00009 0.00013 0.00002 0.00000 -0.00000 -0.00023 -0.00019 -0.00001 -0.00023 -0.00020 -0.00011 -0.00034 -0.00030 0.00014 0.00005 0.00017 0.00009 0.00014 0.00005 0.00152 0.00152 0.00156 0.00023 -0.00008 0.00023 0.00048 0.00017 0.00047 0.00016 0.00019 0.00012 -0.00022 -0.00019 -0.00027 0.00018 0.00018 0.00022 0.00039 0.00039 0.00043 0.00005 0.00013 -0.00003 0.00005 -0.00041 -0.00027 -0.00032 -0.00018 -0.00024 -0.00008 -0.00007 0.00010 0.00006 0.00022 -0.00051 -0.00041 -0.00058 -0.00049 -0.00054 -0.00045 -0.00163 -0.00157 0.00030 0.00013 0.00033 0.00016 -0.00001 -0.00003 0.00005 -0.00042 0.00033 -0.00003 0.00024 -0.00001 0.00001 -0.00001 -0.00001 0.00009 -0.00001 0.00003 -0.00004 0.00019 -0.00014 -0.00002 0.00008 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00022 0.00002 -0.00001 0.00001 -0.00008 0.00001 0.00001 0.00010 -0.00003 0.00005 0.00006 -0.00005 0.00000 -0.00002 0.00007 0.00001 0.00005 0.00010 -0.00023 -0.00009 0.00009 -0.00006 -0.00002 0.00004 0.00003 0.00000 0.00001 -0.00031 0.00004 -0.00004 0.00002 0.00012 0.00005 0.00011 -0.00004 0.00003 0.00002 -0.00005 -0.00000 0.00001 -0.00012 -0.00009 -0.00011 -0.00034 -0.00003 0.00013 0.00009 0.00006 0.00003 0.00022 -0.00004 -0.00001 -0.00005 0.00013 -0.00004 -0.00000 0.00008 -0.00003 0.00010 0.00004 -0.00020 -0.00025 -0.00020 -0.00020 -0.00026 -0.00021 -0.00011 -0.00016 -0.00011 -0.00008 0.00012 -0.00000 0.00019 0.00003 0.00023 0.00025 0.00014 0.00012 0.00037 0.00038 0.00038 0.00029 0.00030 0.00030 -0.00028 -0.00025 -0.00018 -0.00000 0.00003 0.00010 -0.00010 -0.00009 -0.00007 -0.00004 -0.00004 -0.00002 0.00000 0.00007 0.00003 0.00010 0.00010 0.00011 0.00011 0.00013 -0.00005 0.00002 -0.00015 -0.00008 -0.00029 -0.00022 0.00010 0.00011 0.00013 0.00013 0.00037 0.00037 0.00006 -0.00009 -0.00026 -0.00025 -0.00026 -0.00025 -0.00001 -0.00003 0.00015 -0.00024 0.00027 -0.00002 0.00014 -0.00001 0.00002 -0.00001 0.00001 -0.00022 0.00001 0.00006 -0.00013 -0.00002 -0.00027 0.00000 0.00029 -0.00008 -0.00002 -0.00000 -0.00000 0.00001 -0.00004 0.00000 0.00002 -0.00027 0.00002 -0.00000 0.00006 -0.00011 0.00005 -0.00004 -0.00002 0.00004 0.00008 -0.00021 -0.00011 -0.00000 -0.00004 0.00024 0.00007 0.00034 -0.00009 -0.00024 0.00012 -0.00022 -0.00028 -0.00006 0.00019 0.00006 0.00005 0.00002 -0.00019 0.00022 -0.00004 0.00023 -0.00002 0.00009 -0.00000 -0.00006 0.00008 0.00002 -0.00028 -0.00004 0.00002 -0.00017 0.00001 0.00002 -0.00018 0.00001 0.00000 0.00003 0.00001 0.00030 0.00005 -0.00003 -0.00009 0.00004 0.00040 -0.00000 -0.00007 -0.00001 0.00010 0.00012 0.00004 -0.00020 -0.00048 -0.00039 -0.00021 -0.00049 -0.00040 -0.00022 -0.00050 -0.00041 0.00006 0.00017 0.00017 0.00029 0.00017 0.00028 0.00177 0.00166 0.00168 0.00060 0.00030 0.00061 0.00076 0.00047 0.00077 -0.00012 -0.00005 -0.00006 -0.00022 -0.00016 -0.00016 0.00009 0.00009 0.00015 0.00035 0.00035 0.00041 0.00005 0.00020 0.00000 0.00015 -0.00031 -0.00016 -0.00021 -0.00006 -0.00029 -0.00005 -0.00022 0.00002 -0.00024 -0.00000 -0.00040 -0.00030 -0.00046 -0.00036 -0.00018 -0.00008 -0.00157 -0.00165 0.00004 -0.00012 0.00007 -0.00009 1.82364 1.86477 3.35352 3.43378 3.33201 1.90450 3.06159 1.82460 1.85221 1.82358 1.85215 3.34039 1.96124 1.94850 2.85035 3.45709 2.86017 1.86003 3.37782 3.34078 1.86436 1.82488 1.82387 1.85621 1.85957 1.82400 1.85862 3.23982 1.87357 1.82534 1.86301 2.14843 2.15774 1.80363 1.85302 1.59318 1.86305 2.10892 1.96870 1.80915 1.90663 1.90227 1.84962 2.02953 2.06212 1.76942 1.90063 1.82831 1.76877 1.79553 2.08251 1.70073 2.17954 1.86691 1.69631 1.93770 1.83923 1.76763 1.78521 1.81825 2.89812 1.83763 1.93037 1.80765 1.90115 1.92481 1.84875 2.90873 2.93275 3.02598 2.90520 3.15036 3.03436 2.83594 3.08945 2.99940 3.04994 3.08404 2.96349 3.23656 2.90418 3.13229 3.20587 3.20701 3.33970 3.12700 3.14562 1.95551 -2.55905 -0.28933 -2.18631 -0.41768 1.85203 -0.34065 1.42798 -2.58549 2.68450 0.79834 0.38706 -1.49910 -1.22929 -3.11544 -2.73205 1.39427 -0.42589 -1.46310 2.71133 0.81900 2.59556 0.48680 -1.40553 -1.85548 2.62243 0.63203 0.55588 -1.24940 3.04338 -1.19505 0.53084 2.56619 0.77181 2.49770 -1.75013 -0.46592 1.39118 -2.46595 -0.60884 -1.75021 2.50827 0.21666 -1.80805 -3.05956 -1.26366 -1.07511 0.72079 0.87638 2.67227 1.07250 3.08795 -1.06300 0.95245 -2.92173 -0.90629 0.74236 -1.10615 2.42219 -1.79677 0.47123 2.53546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001541 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.871483e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 16 20 17 9 15 13 17 8 11 14 10 12 19 15 25 14 21 24 16 28 18 20 21 23 24 26 26 27 0.965 0.9868 1.7745 1.8172 1.7631 1.0078 1.62 0.9655 0.9801 0.965 0.9801 1.7678 1.0378 1.0311 1.5084 1.8294 1.5137 0.9843 1.7873 1.7679 0.9866 0.9657 0.9652 0.9823 0.9841 0.9652 0.9835 1.7146 0.9914 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 16 8 8 11 4 4 10 5 5 5 14 14 21 4 4 4 11 11 16 3 3 6 10 10 20 1 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 3 16 20 16 20 20 11 14 14 10 12 12 14 21 24 21 24 24 11 16 28 16 28 28 6 18 18 20 21 21 19 24 26 26 26 27 27 106.7386 123.1025 123.6267 103.3424 106.1713 91.2802 106.7404 120.8439 112.8045 103.6569 109.2442 108.9782 105.9714 116.2637 118.1559 101.3942 108.891 104.7674 101.3593 102.8794 119.3083 97.441 124.8755 106.9647 97.2027 111.0093 105.3826 101.2647 102.2857 104.1733 166.0505 105.2923 110.5975 103.5697 108.9438 110.2855 105.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 7 9 7 1 13 13 22 1 9 9 7 9 7 1 13 13 3 4 10 11 12 14 16 21 24 26 3 4 10 11 12 14 16 21 24 17 15 19 15 25 13 15 19 22 25 17 15 19 15 25 13 15 19 22 7 5 7 6 5 1 5 3 9 1 7 5 7 6 5 1 5 3 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.0332 173.3744 166.4662 180.5016 173.8563 162.4857 177.0123 171.8357 174.7457 176.7042 169.8003 185.4389 166.3742 179.4673 183.6873 183.7486 191.3451 179.1569 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 20 20 20 2 2 16 16 20 20 2 3 16 8 8 8 11 11 11 8 8 8 14 14 14 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 14 14 24 24 5 5 14 14 21 21 10 21 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 19 19 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 20 20 25 25 25 4 11 28 4 11 28 4 11 28 6 18 6 18 6 18 19 19 19 5 21 24 5 21 24 4 16 28 4 16 28 11 16 28 11 16 28 20 21 20 21 26 27 26 27 10 20 10 20 10 20 23 26 23 26 23 26 1 1 12 27 12 112.054 -146.5951 -16.5548 -125.2543 -23.9034 106.1369 -19.5051 81.8459 -148.1139 153.8072 45.7317 22.167 -85.9086 -70.4423 -178.5179 -156.6364 79.7908 -24.4984 -83.8641 155.3302 46.8903 148.6706 27.8649 -80.575 -106.3043 150.2572 36.2158 31.8623 -71.5762 174.3824 -68.4766 30.4095 147.0231 44.2012 143.0873 -100.299 -26.6983 79.6974 -141.2886 -34.8929 -100.2616 143.7222 12.4259 -103.5903 -175.2834 -72.3996 -61.5866 41.2971 50.2262 153.11 61.473 176.944 -60.8794 54.5915 -167.393 -51.922 42.624 -63.2832 138.7789 -102.9402 26.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0275012892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0316,-1.1818,2.6142;.0947,-1.4479,3.5305;-.7546,-1.7495,2.2567;.6774,1.5614,1.0636;-.6583,-2.1349,-1.5053;-2.1449,-2.1248,.6576;-1.9378,.5769,-.5175;-1.7393,1.2977,-1.1241;1.5151,1.4996,.4973;1.7019,.4758,.4456;-1.5918,.8806,.3409;1.2783,1.8377,-.4585;-.1947,-1.2989,-1.39;-.8681,-.6568,-1.0559;-.6542,1.3102,1.8786;-.4827,.43,2.296;-2.0012,-2.6247,1.4689;-2.8045,-2.4792,1.9799;1.7661,-1.0061,.4745;1.2875,-1.1974,1.3057;1.1116,-1.2336,-.2244;.9417,.1768,-3.3962;.2785,.3184,-4.0791;.526,-.455,-2.7735;.9121,2.3121,-1.7986;.9348,1.5445,-2.4292;1.5886,2.9236,-2.1103;-.865,1.9246,2.5899; 0.000000 0.962509 0.000000 0.986326 1.560400 0.000000 3.229848 3.934597 3.799492 0.000000 4.274501 5.137916 3.782918 4.695332 0.000000 3.030477 3.705102 2.151981 4.660366 2.624586 0.000000 4.066176 4.961574 3.808950 3.210675 3.156933 2.953490 0.000000 4.799819 5.706736 4.656653 3.270442 3.618868 3.879779 0.962749 0.000000 3.750072 4.461551 4.336299 1.013019 4.684410 5.153462 3.715295 3.641472 0.000000 3.233468 3.974954 3.777095 1.615656 4.023959 4.648304 3.766339 3.870567 1.042066 0.000000 3.443210 4.294219 3.359896 2.476919 3.656930 3.072332 0.974067 1.530272 3.171797 3.320204 0.000000 4.502703 5.301712 4.936896 1.659585 4.541794 5.354087 3.454890 3.136918 1.041122 1.688725 3.129291 0.000000 4.009174 4.931210 3.716803 3.868064 0.962871 2.945864 2.705093 3.032846 3.783759 3.180566 3.114121 3.588273 0.000000 3.800660 4.752697 3.490024 3.435381 1.559021 2.592597 1.719309 2.140948 3.569671 3.184751 2.199688 3.344691 0.988527 0.000000 2.671806 3.301027 3.084606 1.581277 4.829060 3.938648 2.815502 3.192792 2.578667 2.881195 1.851610 3.078124 4.207390 3.539328 0.000000 1.703711 2.320373 2.196773 2.035837 4.589079 3.460461 3.170917 3.745491 2.893161 2.863368 2.292536 3.559482 4.081469 3.544766 0.989090 0.000000 2.696903 3.166716 1.714867 4.986298 3.299888 0.963704 3.768310 4.709300 5.506232 4.936975 3.705098 5.863754 3.632405 3.395773 4.179270 3.510224 0.000000 3.126449 3.445776 2.193451 5.412021 4.107517 1.519582 4.040813 5.003458 6.057061 5.603056 3.930112 6.422703 4.422704 4.035731 4.358203 3.735556 0.963130 0.000000 2.800134 3.511075 3.175328 2.850360 3.327386 4.072022 4.148308 4.488915 2.518381 1.483538 3.853986 3.032464 2.721555 3.066484 3.632448 3.230717 4.219176 5.032572 0.000000 1.858084 2.536776 2.319365 2.835847 3.544959 3.614132 4.107867 4.614171 2.824755 1.926401 3.679636 3.510620 3.077973 3.242873 3.222837 2.600592 3.588830 4.340774 0.978002 0.000000 3.060555 3.896016 3.147169 3.107968 2.363443 3.489644 3.558428 3.917174 2.855512 1.928502 3.478217 3.084716 1.752007 2.223412 3.743206 3.414942 3.806884 4.663344 0.984111 1.540548 0.000000 6.238376 7.164895 6.208298 4.677271 3.388102 5.590900 4.091195 3.688661 4.151866 3.927667 4.569410 3.391471 2.737509 3.073619 5.626293 5.873162 6.338634 7.070433 4.130509 4.910758 3.475401 0.000000 6.866328 7.814046 6.744299 5.305831 3.677014 5.854804 4.202756 3.709750 4.885502 4.745933 4.832192 4.051782 3.173458 3.377164 6.111316 6.421353 6.681252 7.351404 4.970174 5.684337 4.238124 0.962444 0.000000 5.464948 6.396210 5.349580 4.337314 2.415089 4.657744 3.496325 3.305144 3.936622 3.551267 3.996038 3.343936 1.773578 2.221320 5.113816 5.244085 5.393706 6.146906 3.520043 4.215490 2.728901 0.979692 1.537592 0.000000 5.707051 6.573072 5.976621 2.968353 4.725222 5.921584 3.574079 2.917845 2.508995 3.005404 3.591124 1.468029 3.798821 3.540536 4.120609 4.717387 6.598220 7.144749 4.111790 4.700453 3.884554 2.666915 3.094645 2.959118 0.000000 5.813940 6.721454 5.971759 3.502331 4.114523 5.698892 3.583649 2.985796 2.983818 3.161484 3.807604 2.021799 3.231175 3.159479 4.597531 5.057560 6.418555 7.043662 3.953214 4.646676 3.551060 1.675005 2.157846 2.069724 0.993648 0.000000 6.465266 7.291106 6.811685 3.572055 5.568039 6.862058 4.525441 3.832905 2.971989 3.540797 4.505235 2.000970 4.639888 4.468445 4.852297 5.470260 7.515436 8.075898 4.706934 5.361180 4.589804 3.101136 3.518523 3.603376 0.963729 1.559225 0.000000 3.216352 3.630432 3.690862 2.200120 5.770032 4.665867 3.552953 3.866666 3.197558 3.645096 2.583866 3.727469 5.165232 4.467243 0.963264 1.570471 4.821256 4.850525 4.470687 4.003741 4.669224 6.492490 6.954368 6.030233 4.750547 5.345598 5.395387 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.67,-.7059,-.7651;-3.488,-1.1025,-1.0814;-2.9124,.1776,-.3997;.1416,-2.02,.1292;-.0447,2.6446,-.3739;-2.3034,1.9007,.7366;.0088,.5776,2.0116;.9117,.3456,2.2521;.8639,-1.9463,-.5772;.4808,-1.2477,-1.2488;-.4113,-.2748,1.7977;1.7088,-1.5377,-.1265;.4285,1.8061,-.3616;.2291,1.3927,.5139;-1.1059,-1.8354,1.0832;-1.802,-1.512,.4594;-3.143,1.7279,.2962;-3.7687,1.6142,1.0196;-.2303,-.2228,-2.0517;-1.159,-.4021,-1.8029;-.0113,.593,-1.5467;3.1496,1.5169,-.436;3.5298,2.061,.2609;2.1993,1.7546,-.4462;2.8815,-.9525,.5349;3.0273,-.0359,.18;3.6652,-1.4548,.2854;-1.4568,-2.6209,1.5165; 0.9674863 0.5684625 0.4982245 -19.16698 -19.14316 -19.14116 -19.13764 -19.13400 -19.13393 -19.13220 -19.12971 -19.12969 -1.07499 -1.03904 -1.03395 -1.03236 -1.02844 -1.02244 -1.01539 -1.00954 -1.00779 -0.57471 -0.56272 -0.55478 -0.55045 -0.54589 -0.54341 -0.54199 -0.53786 -0.53461 -0.53384 -0.45321 -0.44013 -0.43117 -0.42361 -0.41406 -0.40179 -0.39727 -0.39370 -0.38090 -0.34657 -0.34003 -0.33794 -0.33313 -0.33219 -0.33197 -0.33101 -0.32818 -0.00293 0.02861 0.03986 0.05312 0.06522 0.07276 0.08060 0.09500 0.10617 0.11183 0.11973 0.13071 0.13414 0.14162 0.14866 0.15146 0.15556 0.16302 0.16673 0.17024 0.17894 0.18015 0.19197 0.19376 0.19905 0.20338 0.21947 0.22652 0.23008 0.23494 0.24077 0.24799 0.25439 0.26210 0.26436 0.27003 0.27557 0.27816 0.28280 0.28866 0.29153 0.29600 0.30779 0.31636 0.33350 0.33982 0.35082 0.37431 0.37462 0.39406 0.42926 0.45725 0.46266 0.47569 0.48939 0.49843 0.50175 0.51293 0.51958 0.53334 0.54531 0.55536 0.57063 0.57881 0.58775 0.59413 0.60377 0.60911 0.61424 0.62501 0.65441 0.66356 0.69261 0.69904 0.87706 0.91110 0.92392 0.94669 0.95334 0.95371 0.96772 0.97202 0.99920 1.00190 1.01254 1.03193 1.03212 1.03894 1.04206 1.05823 1.06912 1.07299 1.08096 1.08902 1.09684 1.10730 1.11375 1.12065 1.13443 1.14467 1.17729 1.19980 1.23241 1.24038 1.24708 1.25378 1.26860 1.27992 1.29964 1.31320 1.31623 1.34068 1.34982 1.35746 1.37146 1.37923 1.38344 1.41405 1.42709 1.43313 1.45064 1.47375 1.49907 1.51806 1.52070 1.54831 1.56957 1.57302 1.59113 1.59738 1.60389 1.61736 1.63140 1.63729 1.66125 1.67147 1.68485 1.71082 1.72233 1.73157 1.75465 1.77746 1.79988 1.80803 1.84193 1.87874 1.88605 1.99208 2.00876 2.02851 2.03784 2.03864 2.04567 2.06924 2.10644 2.14940 2.22258 2.25495 2.28148 2.29742 2.32566 2.35384 2.35534 2.38415 2.42098 2.44377 2.49544 2.56882 2.57256 2.59597 2.60035 2.61425 2.65003 2.65965 2.67940 2.69997 2.72016 2.73390 2.74636 2.76145 2.77751 2.79999 2.83708 2.85143 2.90893 2.92600 3.05984 3.07817 3.08880 3.09833 3.10014 3.11036 3.11665 3.12636 3.13438 3.15360 3.16216 3.16844 3.17789 3.18483 3.19259 3.22318 3.27102 3.29264 3.30062 3.30827 3.31593 3.31878 3.33127 3.34474 3.35115 3.37246 3.48357 3.63632 3.67098 3.68862 3.70096 3.72089 3.72407 3.75130 3.75963 3.87718 3.88981 3.89364 3.90939 3.92048 3.92693 3.92917 3.94181 3.94748 3.96424 4.96296 4.97958 4.98888 4.99768 5.00877 5.02588 5.03793 5.08480 5.18602 5.37224 5.38207 5.39962 5.40302 5.43530 5.46943 5.47263 5.49468 5.60319 5.64667 5.65603 5.66482 5.67495 5.68148 5.69067 5.69816 5.72474 5.80581 49.86350 49.87509 49.88093 49.90279 49.91183 49.92995 49.93254 49.94816 49.98285 1-A. -3.6369 -1.2568 5.3789 6.6135 -20.0929 -39.2492 -65.2010 5.4964 1.7838 0.9141 21.4215 2.2651 -23.6866 5.4964 1.7838 0.9141 -38.7568 2.7279 21.7411 -3.3817 -29.6171 36.4831 -17.1264 -8.2699 24.8576 2.9770 -967.3525 -628.1738 -574.9224 2.0190 26.0403 79.7408 -37.5327 11.0914 -19.3993 -285.5845 -312.0072 -190.8585 101.4197 -10.2209 9.2107 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:-.0147,-1.1547,2.6426;.1627,-1.4686,3.5377;-.7845,-1.6729,2.307;.7184,1.6379,.9771;-.4103,-2.2426,-1.7299;-2.2889,-1.5464,.8159;-2.0855,-.0226,-.1619;-2.8101,.4335,-.6071;1.5922,1.5387,.4847;1.7355,.5116,.4444;-1.6981,.6154,.4733;1.4844,1.9002,-.4748;-.0997,-1.3539,-1.5153;-.8599,-.8971,-1.0883;-.658,1.3558,1.7836;-.4588,.5234,2.2742;-2.1387,-2.3282,1.3876;-2.9286,-2.3985,1.9377;1.7499,-.9957,.4995;1.2207,-1.1632,1.3099;1.1448,-1.238,-.2377;.9101,.2965,-3.4625;.2253,.4665,-4.1211;.5098,-.3428,-2.8312;1.3188,2.4472,-1.8765;1.184,1.691,-2.5033;2.1299,2.887,-2.1623;-.9651,1.9998,2.4343; 0.000000 0.965033 0.000000 0.986811 1.566405 0.000000 3.333122 4.063956 3.871537 0.000000 4.523099 5.354912 4.094022 4.864182 0.000000 2.943132 3.663940 2.121896 4.382843 3.239582 0.000000 3.665377 4.564262 3.242149 3.452050 3.192663 1.821898 0.000000 4.571281 5.443751 4.126935 4.050956 3.765821 2.493282 0.965001 0.000000 3.806910 4.517509 4.391318 1.007825 4.817968 4.968882 4.047350 4.668296 0.000000 3.266730 3.995427 3.819905 1.608334 4.113088 4.535258 3.905471 4.666203 1.037840 0.000000 3.266913 4.146818 3.071369 2.671860 3.831498 2.267055 0.980111 1.560992 3.417356 3.435227 0.000000 4.614969 5.403368 5.064957 1.662470 4.725238 5.270916 4.066863 4.539947 1.031070 1.684108 3.560615 0.000000 4.163514 5.061135 3.896239 3.979015 0.965542 3.203741 2.747217 3.371323 3.902563 3.269335 3.222929 3.765807 0.000000 3.834055 4.772018 3.483600 3.630881 1.556949 2.467696 1.767776 2.409460 3.797395 3.327075 2.329964 3.700947 0.984285 0.000000 2.730284 3.424604 3.076224 1.620049 5.035322 3.466793 2.778970 3.346171 2.604577 2.869665 1.829423 3.160217 4.305461 3.655694 0.000000 1.774523 2.439408 2.220571 2.076159 4.866837 3.124059 2.979774 3.719971 2.905096 2.857145 2.188063 3.637188 4.244270 3.672228 0.986584 0.000000 2.731926 3.264685 1.763078 4.905258 3.565655 0.980138 2.778420 3.472262 5.448632 4.895250 3.113636 5.871562 3.678847 3.132682 3.990112 3.426312 0.000000 3.245765 3.602904 2.293492 5.524184 4.451744 1.547275 3.280941 3.809304 6.168531 5.696745 3.569684 6.616256 4.584502 3.961190 4.390279 3.840696 0.965153 0.000000 2.780600 3.460283 3.185726 2.868467 3.345352 4.088401 4.011814 4.905157 2.539388 1.508411 3.805900 3.066958 2.758430 3.056429 3.602334 3.214936 4.205434 5.091675 0.000000 1.817208 2.485120 2.296718 2.865153 3.614646 3.564828 3.794478 4.740391 2.849403 1.954225 3.518871 3.555162 3.124382 3.186052 3.177959 2.568125 3.556549 4.374622 0.982259 0.000000 3.106052 3.907919 3.222904 3.150982 2.377822 3.604920 3.452214 4.309471 2.903858 1.968603 3.467367 3.165436 1.787313 2.204178 3.750206 3.461826 3.822563 4.761573 0.984066 1.551315 0.000000 6.342896 7.257853 6.327447 4.641783 3.345444 5.650986 4.468634 4.691647 4.193911 3.998886 4.732249 3.439137 2.744959 3.192805 5.576926 5.902111 6.301387 7.152695 4.251147 5.000249 3.578899 0.000000 6.959409 7.899769 6.849635 5.254293 3.668949 5.894661 4.610240 4.643638 4.922604 4.809013 4.982992 4.115363 3.195276 3.497880 6.036287 6.432094 6.614041 7.407154 5.080621 5.756972 4.339527 0.965216 0.000000 5.558479 6.476987 5.463126 4.297719 2.380907 4.752127 3.736741 4.070775 3.963255 3.600284 4.088111 3.396106 1.767905 2.284973 5.054273 5.268231 5.362403 6.228333 3.613583 4.281051 2.816170 0.983533 1.549107 0.000000 5.930750 6.781132 6.237060 3.026309 5.000585 6.017731 4.541925 4.765918 2.544700 3.050687 4.240123 1.513680 4.073251 4.068487 4.300592 4.908094 6.738963 7.488034 4.205367 4.816401 4.036933 2.703376 3.187091 3.057848 0.000000 6.001202 6.893449 6.191079 3.511807 4.314279 5.792928 4.371229 4.596631 3.019626 3.222413 4.280530 2.061207 3.448972 3.588563 4.677863 5.185221 6.506407 7.304829 4.068853 4.763201 3.703158 1.714582 2.244070 2.167592 0.991440 0.000000 6.634882 7.438530 7.018657 3.661813 5.740417 6.931835 5.498835 5.730779 3.018960 3.548675 5.173039 2.058656 4.834789 4.940843 5.068287 5.654313 7.617203 8.386694 4.722848 5.411747 4.657274 3.144702 3.650092 3.674754 0.965928 1.562523 0.000000 3.301189 3.810450 3.679399 2.255823 5.970504 4.116696 3.476507 3.886777 3.248572 3.669862 2.509912 3.804406 5.253210 4.562053 0.965685 1.569038 4.604848 4.842284 4.482008 4.005864 4.698470 6.417941 6.836835 5.948914 4.898929 5.393871 5.612109 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5785,-.9594,-.8688;-3.3332,-1.4113,-1.2658;-2.8998,-.0738,-.5753;.3131,-1.9828,.4354;.1095,2.6775,-.9429;-2.3606,1.4736,.7728;-.8168,1.0479,1.6415;-.5852,1.3722,2.5204;1.0332,-2.0029,-.2694;.6549,-1.3985,-1.0235;-.8402,.0698,1.6986;1.8902,-1.5713,.1081;.4911,1.8441,-.6394;.0362,1.6302,.2068;-1.0468,-1.6962,1.2679;-1.7193,-1.5762,.5561;-3.0939,1.5325,.1252;-3.8994,1.5842,.6544;-.075,-.4956,-1.9864;-1.01,-.6661,-1.7382;.1127,.3978,-1.619;3.1961,1.5902,-.2482;3.4779,2.2114,.4347;2.2389,1.7708,-.3842;3.147,-.9492,.6777;3.2214,-.0164,.3501;3.9286,-1.4097,.346;-1.387,-2.3742,1.8655; 0.9647223 0.5551593 0.4747385 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.43084730e+00 -4.94476585e-01 2.11622127e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001744351 0.000800027 -0.001189606 0.000676342 -0.000711013 0.002562332 -0.000489140 -0.000845676 0.000067646 0.001290597 0.000639461 -0.000973494 -0.001009903 -0.002502360 -0.000297567 0.000326899 0.001510801 -0.004036065 -0.001472816 -0.002799672 -0.000367629 0.000240996 0.002723457 -0.002470441 0.000276219 -0.000132608 -0.000080246 -0.000274882 0.002445356 0.000448654 0.001367789 0.001410478 0.003419073 0.000375511 -0.000630802 0.002229832 0.001307499 0.000182676 -0.000384816 -0.000781003 0.000288230 0.000404890 -0.001229307 -0.000413416 -0.001014504 0.000443305 -0.000868282 0.000668003 0.001527284 -0.001288171 0.000009693 -0.002994823 -0.000372404 0.002271500 0.002099862 -0.001806790 -0.000006020 -0.001186327 -0.000290452 0.001983482 -0.000810831 -0.000420527 -0.001516772 0.002284758 0.000344364 -0.000378571 -0.001613664 0.000546400 -0.003101273 -0.001111276 -0.002171970 0.002506832 -0.001523415 0.000814432 -0.000600459 -0.000067553 -0.000178826 -0.000393550 0.001545532 0.002090527 -0.000964274 -0.000942003 0.001636761 0.001203349 0.004036065 0.001470442 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.771038022214 -688.771038515057 -0.000000492842 -688.771038512477 0.000000002580 -688.771038522400 -0.000000009924 -688.771038522498 -0.000000000098 -688.771038522519 -0.000000000021 -688.771038523 6 6.863581686226e+02 -2.855348952156e+03 8.594529876669e+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) PT21964.800S Tue Aug 1 12:40:32 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 -0.778755 0.353529 0.439944 0.454474 0.326809 0.331351 -0.633996 0.308632 -0.640150 0.463412 0.356266 0.513190 -0.714676 0.385677 -0.744014 0.413981 -0.628058 0.316646 -0.704079 0.370782 0.393046 -0.745899 0.324873 0.424204 -0.779562 0.472181 0.346307 0.373886 1.00000 -19.17544 -19.14443 -19.13869 -19.13692 -19.13631 -19.13499 -19.12918 -19.12890 -19.12778 -1.08071 -1.03833 -1.03177 -1.02665 -1.02480 -1.02204 -1.01206 -1.00752 -1.00681 -0.58135 -0.56609 -0.56068 -0.54919 -0.54493 -0.54394 -0.54095 -0.53647 -0.53381 -0.53131 -0.44909 -0.43827 -0.43176 -0.42189 -0.40794 -0.40412 -0.39663 -0.39201 -0.38071 -0.34762 -0.33934 -0.33664 -0.33560 -0.33254 -0.33159 -0.32803 -0.32662 -0.00021 0.03041 0.04294 0.05081 0.06426 0.07307 0.08144 0.09350 0.10695 0.10857 0.11990 0.13038 0.13233 0.14087 0.14613 0.14864 0.15508 0.15884 0.16594 0.17252 0.17901 0.18833 0.18973 0.19497 0.19764 0.21118 0.21660 0.22183 0.22757 0.23345 0.24703 0.24919 0.25239 0.25711 0.26632 0.26661 0.27183 0.27892 0.28306 0.28412 0.28870 0.29864 0.30166 0.30779 0.31996 0.33511 0.34789 0.35487 0.37758 0.39054 0.43662 0.44400 0.45860 0.46653 0.47439 0.49891 0.50239 0.51030 0.52032 0.53004 0.54283 0.55458 0.57380 0.57764 0.58542 0.59257 0.59805 0.60679 0.61622 0.62488 0.65155 0.66202 0.66417 0.68006 0.89970 0.92149 0.93764 0.94592 0.95748 0.96869 0.97121 0.98403 0.99771 1.00135 1.01011 1.02746 1.03558 1.04417 1.05705 1.06319 1.06503 1.07010 1.08247 1.09290 1.09567 1.10931 1.11898 1.12785 1.13496 1.14674 1.15885 1.19948 1.23793 1.24498 1.26036 1.26869 1.27171 1.28294 1.30517 1.31456 1.31885 1.32804 1.33740 1.35307 1.36938 1.37900 1.38403 1.39581 1.40730 1.42629 1.44474 1.46194 1.46529 1.49511 1.50894 1.53778 1.54971 1.56886 1.58145 1.58909 1.60148 1.61160 1.62344 1.63124 1.64772 1.67145 1.68126 1.70280 1.71118 1.73307 1.77121 1.77758 1.78412 1.81275 1.83879 1.88499 1.89015 2.00781 2.02209 2.02525 2.03368 2.04154 2.04512 2.05763 2.13611 2.20583 2.22875 2.25435 2.29114 2.30389 2.31107 2.33456 2.34973 2.37355 2.39334 2.43937 2.48156 2.54759 2.55838 2.56320 2.58504 2.59475 2.60560 2.63874 2.67984 2.69530 2.71877 2.72124 2.72823 2.73118 2.74732 2.78852 2.81766 2.83250 2.89399 2.90226 3.06239 3.08103 3.09380 3.10189 3.10392 3.10743 3.11698 3.11793 3.13954 3.14145 3.15397 3.16848 3.17757 3.18109 3.19152 3.20694 3.26072 3.28247 3.28737 3.30022 3.30510 3.32295 3.32865 3.33711 3.34346 3.37477 3.49970 3.64927 3.68108 3.69788 3.70441 3.71591 3.72352 3.73150 3.75118 3.86018 3.88182 3.89789 3.90585 3.91126 3.91423 3.91964 3.92711 3.94276 3.96514 4.96124 4.98767 4.99416 5.00358 5.00652 5.03517 5.04825 5.07703 5.14525 5.36566 5.38028 5.39391 5.41509 5.43494 5.45632 5.47598 5.48682 5.63287 5.63853 5.64767 5.65334 5.65912 5.67267 5.68047 5.69480 5.70567 5.76916 49.85602 49.87148 49.87681 49.90465 49.91177 49.92169 49.93192 49.93627 49.97546 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 -0.747659 0.360976 0.406417 0.447174 0.330622 0.397003 -0.706853 0.356015 -0.640059 0.464255 0.362681 0.532282 -0.719689 0.403175 -0.685799 0.378406 -0.721636 0.328054 -0.731737 0.385297 0.398739 -0.752415 0.325212 0.430256 -0.767085 0.458925 0.337007 0.370436 1.00000 -1.78458538e+00 -2.28868591e-01 2.61140349e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5360 -0.5817 6.6375 8.0604 -24.3834 -38.7178 -53.9805 6.5536 -1.6909 2.3409 14.6439 0.3094 -14.9533 6.5536 -1.6909 2.3409 -45.1961 12.0752 49.7015 -0.5310 -31.8483 21.8691 -29.0132 6.5146 23.7787 4.2660 -1018.2355 -672.7221 -438.6061 -45.7750 32.9359 86.9193 -36.7174 -23.2526 5.4278 -291.1042 -337.1453 -151.9718 101.7603 -0.5313 24.8708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7710385 4.345E-9 1.338E-5 -4.3541638,-6.9097459,11.2639098,5.7812602,-3.717902,-2.3253337 C01 [X(H19O9)] -2.7091442 0.964176 1.3369579 0.000015210 0.000001742 -0.000011930 -0.000003873 0.000011859 0.000002253 0.000017682 0.000023729 0.000008049 0.000016933 0.000003717 -0.000014622 0.000005172 0.000004010 -0.000003499 0.000013452 0.000005381 0.000007430 -0.000011168 0.000008651 0.000004904 0.000003023 -0.000012849 -0.000010949 -0.000010796 -0.000011581 0.000012676 0.000002704 0.000013891 0.000008840 -0.000004609 -0.000010359 -0.000020334 -0.000008072 0.000011157 -0.000019179 0.000005545 -0.000017330 -0.000011089 0.000021260 -0.000002956 0.000008602 -0.000021017 0.000001427 0.000020528 -0.000002316 -0.000001136 0.000002257 -0.000018800 -0.000032536 -0.000005836 -0.000000584 -0.000002828 -0.000007805 0.000009733 0.000041951 0.000003132 -0.000043388 -0.000026369 -0.000002013 0.000008692 -0.000001410 0.000015870 0.000015750 0.000016897 0.000003778 0.000005167 -0.000006604 0.000001278 0.000001144 -0.000006973 0.000009230 0.000002542 0.000014830 0.000015030 -0.000002445 -0.000026517 -0.000010561 -0.000004914 0.000000708 0.000001406 -0.000012026 -0.000000502 -0.000007447 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:-.0147,-1.1547,2.6426;.1627,-1.4686,3.5377;-.7845,-1.6729,2.307;.7184,1.6379,.9771;-.4103,-2.2426,-1.7299;-2.2889,-1.5464,.8159;-2.0855,-.0226,-.1619;-2.8101,.4335,-.6071;1.5922,1.5387,.4847;1.7355,.5116,.4444;-1.6981,.6154,.4733;1.4844,1.9002,-.4748;-.0997,-1.3539,-1.5153;-.8599,-.8971,-1.0883;-.658,1.3558,1.7836;-.4588,.5234,2.2742;-2.1387,-2.3282,1.3876;-2.9286,-2.3985,1.9377;1.7499,-.9957,.4995;1.2207,-1.1632,1.3099;1.1448,-1.238,-.2378;.9101,.2965,-3.4625;.2253,.4665,-4.1211;.5098,-.3428,-2.8312;1.3188,2.4472,-1.8765;1.184,1.691,-2.5033;2.1299,2.887,-2.1623;-.9651,1.9999,2.4343; Gaussian 16 GINC-CIBELES01 LAMSABHI Optimization basicity/ CONF24 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0147,-1.1547,2.6426;.1627,-1.4686,3.5377;-.7845,-1.6729,2.307;.7184,1.6379,.9771;-.4103,-2.2426,-1.7299;-2.2889,-1.5464,.8159;-2.0855,-.0226,-.1619;-2.8101,.4335,-.6071;1.5922,1.5387,.4847;1.7355,.5116,.4444;-1.6981,.6154,.4733;1.4844,1.9002,-.4748;-.0997,-1.3539,-1.5153;-.8599,-.8971,-1.0883;-.658,1.3558,1.7836;-.4588,.5234,2.2742;-2.1387,-2.3282,1.3876;-2.9286,-2.3985,1.9377;1.7499,-.9957,.4995;1.2207,-1.1632,1.3099;1.1448,-1.238,-.2377;.9101,.2965,-3.4625;.2253,.4665,-4.1211;.5098,-.3428,-2.8312;1.3188,2.4472,-1.8765;1.184,1.691,-2.5033;2.1299,2.887,-2.1623;-.9651,1.9998,2.4343; Optimization basicity/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF24/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 16 20 17 9 15 13 17 8 11 14 10 12 19 15 25 14 21 24 16 28 18 20 21 23 24 26 26 27 0.965 0.9868 1.7745 1.8172 1.7631 1.0078 1.62 0.9655 0.9801 0.965 0.9801 1.7678 1.0378 1.0311 1.5084 1.8294 1.5137 0.9843 1.7873 1.7679 0.9866 0.9657 0.9652 0.9823 0.9841 0.9652 0.9835 1.7146 0.9914 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 16 8 8 11 4 4 10 5 5 5 14 14 21 4 4 4 11 11 16 3 3 6 10 10 20 1 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 3 16 20 16 20 20 11 14 14 10 12 12 14 21 24 21 24 24 11 16 28 16 28 28 6 18 18 20 21 21 19 24 26 26 26 27 27 106.7386 123.1025 123.6267 103.3424 106.1713 91.2802 106.7404 120.8439 112.8045 103.6569 109.2442 108.9782 105.9714 116.2637 118.1559 101.3942 108.891 104.7674 101.3593 102.8794 119.3083 97.441 124.8755 106.9647 97.2027 111.0093 105.3826 101.2647 102.2857 104.1733 166.0505 105.2923 110.5975 103.5697 108.9438 110.2855 105.9245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 9 7 9 7 1 13 13 22 1 9 9 7 9 7 1 13 13 22 3 4 10 11 12 14 16 21 24 26 3 4 10 11 12 14 16 21 24 26 17 15 19 15 25 13 15 19 22 25 17 15 19 15 25 13 15 19 22 25 7 5 7 6 5 1 5 3 9 1 7 5 7 6 5 1 5 3 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.6678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.0332 173.3744 166.4662 180.5016 173.8563 162.4857 177.0123 171.8357 174.7457 176.7042 169.8003 185.4389 166.3742 179.4673 183.6873 183.7486 191.3451 179.1569 180.2283 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 20 20 20 2 2 16 16 20 20 2 3 16 8 8 8 11 11 11 8 8 8 14 14 14 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 14 14 24 24 5 5 14 14 21 21 10 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 19 19 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 20 20 25 25 25 25 4 11 28 4 11 28 4 11 28 6 18 6 18 6 18 19 19 19 5 21 24 5 21 24 4 16 28 4 16 28 11 16 28 11 16 28 20 21 20 21 26 27 26 27 10 20 10 20 10 20 23 26 23 26 23 26 1 1 12 27 12 27 112.054 -146.5951 -16.5548 -125.2543 -23.9034 106.1369 -19.5051 81.8459 -148.1139 153.8072 45.7317 22.167 -85.9086 -70.4423 -178.5179 -156.6364 79.7908 -24.4984 -83.8641 155.3302 46.8903 148.6706 27.8649 -80.575 -106.3043 150.2572 36.2158 31.8623 -71.5762 174.3824 -68.4766 30.4095 147.0231 44.2012 143.0873 -100.299 -26.6983 79.6974 -141.2886 -34.8929 -100.2616 143.7222 12.4259 -103.5903 -175.2834 -72.3996 -61.5866 41.2971 50.2262 153.11 61.473 176.944 -60.8794 54.5915 -167.393 -51.922 42.624 -63.2832 138.7789 -102.9402 26.9952 145.2761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00043 0.00064 0.00108 0.00131 0.00173 0.00204 0.00225 0.00289 0.00322 0.00347 0.00429 0.00502 0.00513 0.00551 0.00628 0.00661 0.00747 0.00830 0.00863 0.00913 0.00930 0.00985 0.01078 0.01179 0.01203 0.01251 0.01304 0.01370 0.01447 0.01476 0.01523 0.01575 0.01600 0.01674 0.01739 0.01776 0.01837 0.02023 0.02137 0.02237 0.02445 0.02586 0.02892 0.03124 0.03465 0.03821 0.04283 0.04396 0.04467 0.05098 0.05215 0.05735 0.06229 0.06457 0.06725 0.07088 0.10326 0.27550 0.33144 0.35856 0.38518 0.41238 0.42740 0.43158 0.43515 0.44732 0.45369 0.45790 0.46717 0.52411 0.52547 0.52598 0.52666 0.52717 0.52729 0.52768 0.59212 Angle between quadratic step and forces= 75.15 degrees. 1 2 3 0.00168122 0.00000446 0.00000000 0.00000445 0.00000132 0.00000132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82365 1.86480 3.35336 3.43402 3.33173 1.90451 3.06145 1.82461 1.85219 1.82359 1.85214 3.34061 1.96123 1.94844 2.85048 3.45711 2.86044 1.86003 3.37753 3.34086 1.86437 1.82488 1.82387 1.85620 1.85961 1.82399 1.85861 3.24009 1.87355 1.82534 1.86294 2.14854 2.15769 1.80366 1.85304 1.59314 1.86297 2.10912 1.96881 1.80915 1.90667 1.90203 1.84955 2.02918 2.06221 1.76966 1.90051 1.82854 1.76905 1.79558 2.08232 1.70067 2.17949 1.86689 1.69651 1.93748 1.83927 1.76740 1.78522 1.81817 2.89813 1.83770 1.93029 1.80763 1.90143 1.92485 1.84873 2.90890 2.93273 3.02595 2.90538 3.15035 3.03436 2.83591 3.08945 2.99910 3.04989 3.08407 2.96357 3.23652 2.90378 3.13229 3.20595 3.20702 3.33960 3.12688 3.14558 1.95571 -2.55857 -0.28894 -2.18610 -0.41719 1.85244 -0.34043 1.42848 -2.58508 2.68444 0.79817 0.38689 -1.49939 -1.22945 -3.11572 -2.73382 1.39261 -0.42758 -1.46370 2.71102 0.81839 2.59479 0.48633 -1.40630 -1.85536 2.62248 0.63209 0.55610 -1.24924 3.04355 -1.19514 0.53075 2.56604 0.77146 2.49735 -1.75055 -0.46597 1.39098 -2.46595 -0.60900 -1.74989 2.50843 0.21687 -1.80799 -3.05927 -1.26361 -1.07489 0.72077 0.87661 2.67227 1.07291 3.08826 -1.06255 0.95280 -2.92156 -0.90621 0.74393 -1.10450 2.42215 -1.79665 0.47116 2.53555 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -0.00013 0.00006 -0.00217 0.00152 -0.00024 0.00143 -0.00002 0.00002 -0.00000 -0.00005 0.00034 0.00007 0.00026 -0.00049 0.00099 -0.00097 -0.00000 0.00076 -0.00051 -0.00004 -0.00001 -0.00001 0.00013 -0.00010 0.00000 0.00006 -0.00136 0.00016 -0.00000 0.00005 -0.00054 -0.00032 0.00004 0.00017 0.00074 0.00005 -0.00148 0.00050 0.00009 0.00002 0.00011 0.00002 0.00230 -0.00082 -0.00155 0.00001 -0.00018 -0.00033 -0.00056 0.00054 -0.00014 0.00019 0.00002 -0.00122 0.00066 -0.00003 0.00038 0.00089 0.00001 0.00095 -0.00002 -0.00000 0.00052 -0.00016 -0.00002 0.00002 -0.00062 -0.00024 0.00035 -0.00066 0.00001 0.00080 -0.00033 -0.00093 0.00056 0.00045 -0.00062 -0.00042 -0.00015 0.00003 0.00011 -0.00029 0.00015 0.00076 -0.00028 0.00008 -0.00206 -0.00244 -0.00234 -0.00209 -0.00247 -0.00238 -0.00183 -0.00221 -0.00211 0.00161 0.00215 0.00191 0.00245 0.00121 0.00174 0.01208 0.01210 0.01182 0.00337 0.00130 0.00200 0.00413 0.00207 0.00276 -0.00034 0.00031 0.00061 -0.00136 -0.00071 -0.00041 0.00127 0.00093 0.00075 0.00135 0.00101 0.00083 0.00088 0.00123 0.00067 0.00102 0.00035 0.00045 0.00054 0.00064 -0.00074 -0.00029 -0.00102 -0.00056 -0.00166 -0.00120 -0.00117 -0.00082 -0.00052 -0.00018 0.00119 0.00154 -0.01131 -0.01238 -0.00107 -0.00112 -0.00133 -0.00138 0.00001 -0.00013 0.00006 -0.00217 0.00152 -0.00024 0.00143 -0.00002 0.00002 -0.00000 -0.00005 0.00034 0.00007 0.00026 -0.00049 0.00099 -0.00097 -0.00000 0.00076 -0.00051 -0.00004 -0.00001 -0.00001 0.00012 -0.00010 0.00000 0.00006 -0.00136 0.00016 -0.00000 0.00005 -0.00054 -0.00032 0.00004 0.00017 0.00073 0.00005 -0.00149 0.00050 0.00009 0.00002 0.00011 0.00002 0.00230 -0.00082 -0.00155 0.00001 -0.00018 -0.00033 -0.00055 0.00054 -0.00014 0.00019 0.00002 -0.00122 0.00066 -0.00003 0.00038 0.00089 0.00001 0.00095 -0.00002 -0.00000 0.00052 -0.00016 -0.00002 0.00002 -0.00062 -0.00024 0.00034 -0.00066 0.00000 0.00080 -0.00033 -0.00093 0.00056 0.00045 -0.00062 -0.00042 -0.00015 0.00003 0.00011 -0.00029 0.00015 0.00076 -0.00027 0.00008 -0.00206 -0.00244 -0.00234 -0.00209 -0.00247 -0.00238 -0.00183 -0.00221 -0.00211 0.00161 0.00215 0.00191 0.00244 0.00121 0.00175 0.01208 0.01210 0.01182 0.00337 0.00130 0.00200 0.00413 0.00207 0.00276 -0.00034 0.00031 0.00061 -0.00136 -0.00071 -0.00041 0.00127 0.00093 0.00075 0.00135 0.00101 0.00083 0.00088 0.00123 0.00067 0.00102 0.00035 0.00045 0.00054 0.00064 -0.00074 -0.00029 -0.00102 -0.00057 -0.00166 -0.00121 -0.00117 -0.00082 -0.00052 -0.00018 0.00119 0.00154 -0.01131 -0.01239 -0.00107 -0.00112 -0.00133 -0.00138 1.82365 1.86468 3.35342 3.43185 3.33325 1.90427 3.06288 1.82460 1.85221 1.82359 1.85209 3.34095 1.96130 1.94870 2.85000 3.45810 2.85947 1.86003 3.37829 3.34035 1.86434 1.82487 1.82387 1.85633 1.85952 1.82400 1.85867 3.23873 1.87371 1.82534 1.86299 2.14800 2.15737 1.80371 1.85321 1.59387 1.86302 2.10764 1.96931 1.80924 1.90669 1.90214 1.84957 2.03149 2.06139 1.76811 1.90051 1.82835 1.76872 1.79503 2.08286 1.70052 2.17968 1.86691 1.69529 1.93814 1.83924 1.76778 1.78611 1.81818 2.89907 1.83768 1.93028 1.80815 1.90127 1.92483 1.84875 2.90828 2.93249 3.02630 2.90472 3.15035 3.03517 2.83558 3.08852 2.99966 3.05033 3.08345 2.96316 3.23637 2.90381 3.13240 3.20566 3.20716 3.34036 3.12660 3.14565 1.95365 -2.56100 -0.29128 -2.18819 -0.41966 1.85006 -0.34226 1.42627 -2.58719 2.68606 0.80032 0.38880 -1.49694 -1.22824 -3.11398 -2.72174 1.40472 -0.41576 -1.46034 2.71232 0.82039 2.59892 0.48840 -1.40354 -1.85570 2.62279 0.63269 0.55474 -1.24995 3.04314 -1.19387 0.53168 2.56679 0.77281 2.49835 -1.74972 -0.46509 1.39221 -2.46528 -0.60798 -1.74954 2.50888 0.21741 -1.80735 -3.06001 -1.26390 -1.07591 0.72020 0.87495 2.67107 1.07174 3.08743 -1.06307 0.95262 -2.92037 -0.90468 0.73262 -1.11688 2.42108 -1.79776 0.46982 2.53416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.007930 0.001684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.593952e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 620.7817355893 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) -0.0265906713 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965033 0.000000 0.986811 1.566405 0.000000 3.333122 4.063956 3.871537 0.000000 4.523099 5.354912 4.094022 4.864182 0.000000 2.943132 3.663940 2.121896 4.382843 3.239582 0.000000 3.665377 4.564262 3.242149 3.452050 3.192663 1.821898 0.000000 4.571281 5.443751 4.126935 4.050956 3.765821 2.493282 0.965001 0.000000 3.806910 4.517509 4.391318 1.007825 4.817968 4.968882 4.047350 4.668296 0.000000 3.266730 3.995427 3.819905 1.608334 4.113088 4.535258 3.905471 4.666203 1.037840 0.000000 3.266913 4.146818 3.071369 2.671860 3.831498 2.267055 0.980111 1.560992 3.417356 3.435227 0.000000 4.614969 5.403368 5.064957 1.662470 4.725238 5.270916 4.066863 4.539947 1.031070 1.684108 3.560615 0.000000 4.163514 5.061135 3.896239 3.979015 0.965542 3.203741 2.747217 3.371323 3.902563 3.269335 3.222929 3.765807 0.000000 3.834055 4.772018 3.483600 3.630881 1.556949 2.467696 1.767776 2.409460 3.797395 3.327075 2.329964 3.700947 0.984285 0.000000 2.730284 3.424604 3.076224 1.620049 5.035322 3.466793 2.778970 3.346171 2.604577 2.869665 1.829423 3.160217 4.305461 3.655694 0.000000 1.774523 2.439408 2.220571 2.076159 4.866837 3.124059 2.979774 3.719971 2.905096 2.857145 2.188063 3.637188 4.244270 3.672228 0.986584 0.000000 2.731926 3.264685 1.763078 4.905258 3.565655 0.980138 2.778420 3.472262 5.448632 4.895250 3.113636 5.871562 3.678847 3.132682 3.990112 3.426312 0.000000 3.245765 3.602904 2.293492 5.524184 4.451744 1.547275 3.280941 3.809304 6.168531 5.696745 3.569684 6.616256 4.584502 3.961190 4.390279 3.840696 0.965153 0.000000 2.780600 3.460283 3.185726 2.868467 3.345352 4.088401 4.011814 4.905157 2.539388 1.508411 3.805900 3.066958 2.758430 3.056429 3.602334 3.214936 4.205434 5.091675 0.000000 1.817208 2.485120 2.296718 2.865153 3.614646 3.564828 3.794478 4.740391 2.849403 1.954225 3.518871 3.555162 3.124382 3.186052 3.177959 2.568125 3.556549 4.374622 0.982259 0.000000 3.106052 3.907919 3.222904 3.150982 2.377822 3.604920 3.452214 4.309471 2.903858 1.968603 3.467367 3.165436 1.787313 2.204178 3.750206 3.461826 3.822563 4.761573 0.984066 1.551315 0.000000 6.342896 7.257853 6.327447 4.641783 3.345444 5.650986 4.468634 4.691647 4.193911 3.998886 4.732249 3.439137 2.744959 3.192805 5.576926 5.902111 6.301387 7.152695 4.251147 5.000249 3.578899 0.000000 6.959409 7.899769 6.849635 5.254293 3.668949 5.894661 4.610240 4.643638 4.922604 4.809013 4.982992 4.115363 3.195276 3.497880 6.036287 6.432094 6.614041 7.407154 5.080621 5.756972 4.339527 0.965216 0.000000 5.558479 6.476987 5.463126 4.297719 2.380907 4.752127 3.736741 4.070775 3.963255 3.600284 4.088111 3.396106 1.767905 2.284973 5.054273 5.268231 5.362403 6.228333 3.613583 4.281051 2.816170 0.983533 1.549107 0.000000 5.930750 6.781132 6.237060 3.026309 5.000585 6.017731 4.541925 4.765918 2.544700 3.050687 4.240123 1.513680 4.073251 4.068487 4.300592 4.908094 6.738963 7.488034 4.205367 4.816401 4.036933 2.703376 3.187091 3.057848 0.000000 6.001202 6.893449 6.191079 3.511807 4.314279 5.792928 4.371229 4.596631 3.019626 3.222413 4.280530 2.061207 3.448972 3.588563 4.677863 5.185221 6.506407 7.304829 4.068853 4.763201 3.703158 1.714582 2.244070 2.167592 0.991440 0.000000 6.634882 7.438530 7.018657 3.661813 5.740417 6.931835 5.498835 5.730779 3.018960 3.548675 5.173039 2.058656 4.834789 4.940843 5.068287 5.654313 7.617203 8.386694 4.722848 5.411747 4.657274 3.144702 3.650092 3.674754 0.965928 1.562523 0.000000 3.301189 3.810450 3.679399 2.255823 5.970504 4.116696 3.476507 3.886777 3.248572 3.669862 2.509912 3.804406 5.253210 4.562053 0.965685 1.569038 4.604848 4.842284 4.482008 4.005864 4.698470 6.417941 6.836835 5.948914 4.898929 5.393871 5.612109 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5785,-.9594,-.8688;-3.3332,-1.4113,-1.2658;-2.8998,-.0738,-.5753;.3131,-1.9828,.4354;.1095,2.6775,-.9429;-2.3606,1.4736,.7728;-.8168,1.0479,1.6415;-.5852,1.3722,2.5204;1.0332,-2.0029,-.2694;.6549,-1.3985,-1.0235;-.8402,.0698,1.6986;1.8902,-1.5713,.1081;.4911,1.8441,-.6394;.0362,1.6302,.2068;-1.0468,-1.6962,1.2679;-1.7193,-1.5762,.5561;-3.0939,1.5325,.1252;-3.8994,1.5842,.6544;-.075,-.4956,-1.9864;-1.01,-.6661,-1.7382;.1127,.3978,-1.619;3.1961,1.5902,-.2482;3.4779,2.2114,.4347;2.2389,1.7708,-.3842;3.147,-.9492,.6777;3.2214,-.0164,.3501;3.9286,-1.4097,.346;-1.387,-2.3742,1.8655; 0.9647223 0.5551593 0.4747385 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771038522513 -688.771038523 1 6.863581698094e+02 -2.855348952223e+03 8.594529865473e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.70D+01 1.11D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.17D+00 1.21D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D-02 1.21D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-05 4.58D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.95D-08 1.73D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.45D-11 3.96D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.47D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.791 0.481 96.839 2.446 -1.309 92.939 92.724 0.447 90.529 2.260 -0.871 87.020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4786S Tue Aug 1 12:50:31 2023 -19.17544 -19.14443 -19.13869 -19.13692 -19.13631 -19.13499 -19.12918 -19.12890 -19.12778 -1.08071 -1.03833 -1.03177 -1.02665 -1.02480 -1.02204 -1.01206 -1.00752 -1.00681 -0.58135 -0.56609 -0.56068 -0.54919 -0.54493 -0.54394 -0.54095 -0.53647 -0.53381 -0.53131 -0.44909 -0.43827 -0.43176 -0.42189 -0.40794 -0.40412 -0.39663 -0.39201 -0.38071 -0.34762 -0.33934 -0.33664 -0.33560 -0.33254 -0.33159 -0.32803 -0.32662 -0.00021 0.03041 0.04294 0.05081 0.06426 0.07307 0.08144 0.09350 0.10695 0.10857 0.11990 0.13038 0.13233 0.14087 0.14613 0.14864 0.15508 0.15884 0.16594 0.17252 0.17901 0.18833 0.18973 0.19497 0.19764 0.21118 0.21660 0.22183 0.22757 0.23345 0.24703 0.24919 0.25239 0.25711 0.26632 0.26661 0.27183 0.27892 0.28306 0.28412 0.28870 0.29864 0.30166 0.30779 0.31996 0.33511 0.34789 0.35487 0.37758 0.39054 0.43662 0.44400 0.45860 0.46653 0.47439 0.49891 0.50239 0.51030 0.52032 0.53004 0.54283 0.55458 0.57380 0.57764 0.58542 0.59257 0.59805 0.60679 0.61622 0.62488 0.65155 0.66202 0.66417 0.68006 0.89970 0.92149 0.93764 0.94592 0.95748 0.96869 0.97121 0.98403 0.99771 1.00135 1.01011 1.02746 1.03558 1.04417 1.05705 1.06319 1.06503 1.07010 1.08247 1.09290 1.09567 1.10931 1.11898 1.12785 1.13496 1.14674 1.15885 1.19948 1.23793 1.24498 1.26036 1.26869 1.27171 1.28294 1.30517 1.31456 1.31885 1.32804 1.33740 1.35307 1.36938 1.37900 1.38403 1.39581 1.40730 1.42629 1.44474 1.46194 1.46529 1.49511 1.50894 1.53778 1.54971 1.56886 1.58145 1.58909 1.60148 1.61160 1.62344 1.63124 1.64772 1.67145 1.68126 1.70280 1.71118 1.73307 1.77121 1.77758 1.78412 1.81275 1.83879 1.88499 1.89015 2.00781 2.02209 2.02525 2.03368 2.04154 2.04512 2.05763 2.13611 2.20583 2.22875 2.25435 2.29114 2.30389 2.31107 2.33456 2.34973 2.37355 2.39334 2.43937 2.48156 2.54759 2.55838 2.56320 2.58504 2.59475 2.60560 2.63874 2.67984 2.69530 2.71877 2.72124 2.72823 2.73118 2.74732 2.78852 2.81766 2.83250 2.89399 2.90226 3.06239 3.08103 3.09380 3.10189 3.10392 3.10743 3.11698 3.11793 3.13954 3.14145 3.15397 3.16848 3.17757 3.18109 3.19152 3.20694 3.26072 3.28247 3.28737 3.30022 3.30510 3.32295 3.32865 3.33711 3.34346 3.37477 3.49970 3.64927 3.68108 3.69788 3.70441 3.71591 3.72352 3.73150 3.75118 3.86018 3.88182 3.89789 3.90585 3.91126 3.91423 3.91964 3.92711 3.94276 3.96514 4.96124 4.98767 4.99416 5.00358 5.00652 5.03517 5.04825 5.07703 5.14525 5.36566 5.38028 5.39391 5.41509 5.43494 5.45632 5.47598 5.48682 5.63287 5.63853 5.64767 5.65334 5.65912 5.67267 5.68047 5.69480 5.70567 5.76916 49.85602 49.87148 49.87681 49.90465 49.91177 49.92169 49.93192 49.93627 49.97546 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 -0.747659 0.360976 0.406417 0.447174 0.330622 0.397003 -0.706853 0.356015 -0.640059 0.464255 0.362681 0.532282 -0.719689 0.403175 -0.685800 0.378406 -0.721636 0.328054 -0.731737 0.385297 0.398739 -0.752415 0.325212 0.430256 -0.767085 0.458925 0.337007 0.370436 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 0.019734 0.011843 0.803652 0.014108 0.063043 0.003421 0.052299 0.003053 0.028848 1.00000 -1.78458539e+00 -2.28868690e-01 2.61140341e+00 9.97906732e+01 4.81223347e-01 9.68393184e+01 2.44636172e+00 -1.30855122e+00 9.29391440e+01 -0.0009 -0.0005 -0.0004 10.7982 12.5603 15.9524 29.3542 36.6711 48.7817 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 28.1507 36.2292 48.6064 61.5261 70.1691 75.6875 87.5852 105.3771 116.2661 169.1628 179.9775 190.0753 202.0449 206.5992 209.9065 229.8363 233.3933 242.4011 252.7333 261.3354 273.2104 289.0452 289.9582 308.0651 308.5078 321.9514 331.8978 360.6150 393.1348 421.5408 427.7657 446.2182 481.2197 525.5560 531.2219 582.3784 629.7424 694.2044 708.5101 729.9431 742.4841 757.9802 808.9554 823.3654 857.0692 875.4489 944.4271 1073.7815 1346.4445 1592.4522 1597.5489 1607.9612 1610.5222 1615.8164 1622.4915 1629.3912 1663.0670 1694.7557 1772.8350 2374.3404 2563.5359 3005.5268 3262.5716 3330.7362 3381.1792 3394.3211 3414.9801 3466.4829 3479.8124 3485.6601 3530.2181 3818.3816 3825.6432 3828.7335 3830.0009 3830.6437 3833.9153 3834.4108 5.0850 5.1333 5.4255 5.7721 6.1122 6.0421 6.4477 6.3205 6.1132 2.0849 3.3476 3.0204 3.8226 4.4670 3.7974 3.2972 2.6448 3.9683 3.0508 3.9447 1.1273 1.2649 1.1394 2.5352 1.4691 4.9481 1.5686 1.1755 1.1262 1.0692 1.0697 1.0877 1.1148 1.0806 1.1038 1.0420 1.0514 1.0393 1.0570 1.0333 1.0442 1.0476 1.0299 1.0426 1.0421 1.0520 1.0518 1.0367 1.0952 1.0781 1.0763 1.0740 1.0734 1.0714 1.0691 1.0686 1.0689 1.0337 1.0484 1.1251 1.0788 1.0593 1.0673 1.0661 1.0668 1.0627 1.0646 1.0589 1.0734 1.0625 1.0619 1.0663 1.0671 1.0667 1.0679 1.0671 1.0679 1.0685 0.0024 0.0040 0.0076 0.0129 0.0177 0.0204 0.0291 0.0414 0.0487 0.0352 0.0639 0.0643 0.0919 0.1123 0.0986 0.1026 0.0849 0.1374 0.1148 0.1587 0.0496 0.0623 0.0564 0.1418 0.0824 0.3022 0.1018 0.0901 0.1026 0.1119 0.1153 0.1276 0.1521 0.1759 0.1835 0.2082 0.2457 0.2951 0.3126 0.3244 0.3392 0.3546 0.3971 0.4164 0.4510 0.4750 0.5527 0.7042 1.1698 1.6108 1.6185 1.6361 1.6404 1.6481 1.6582 1.6716 1.7419 1.7493 1.9414 3.7371 4.1770 5.6376 6.6938 6.9686 7.1860 7.2137 7.3152 7.4968 7.6583 7.6062 7.7968 9.1594 9.2017 9.2130 9.2292 9.2259 9.2484 9.2560 0.2215 1.2192 4.7397 3.2729 6.3199 5.0479 4.3611 4.1510 1.4412 5.6581 15.0540 21.6843 23.2735 6.8283 90.6850 126.5243 44.8805 71.9455 66.7057 12.4934 247.5845 62.3973 83.3175 149.5848 266.7047 50.7208 255.9876 103.4917 55.7995 50.4156 192.6463 180.1836 341.0393 196.1587 248.6277 41.9588 259.7394 63.2903 198.7649 128.4444 231.1240 442.7855 163.8618 224.9058 91.4992 132.6148 149.1504 212.8504 517.2350 247.1138 212.8116 8.0268 239.8558 38.7943 41.0305 48.3605 117.3083 12.0974 169.4255 3614.1559 2542.4330 1589.1975 1383.6395 832.0387 546.7996 1894.9791 1319.9127 599.2847 1225.0507 1110.5550 425.3004 143.5392 147.0438 153.1805 116.1392 115.0435 295.5206 61.5595 -0.03 0.04 -0.05 -0.08 0.13 -0.06 0.06 0.06 -0.01 -0.05 -0.05 -0.01 -0.14 -0.05 0.01 0.19 -0.02 0.05 0.16 -0.17 0.04 0.24 -0.24 0.05 -0.01 0.02 0.03 -0.01 -0.00 0.01 0.08 -0.17 -0.02 -0.07 0.08 0.09 -0.05 -0.02 -0.03 0.02 -0.07 -0.01 -0.09 -0.12 -0.06 -0.08 -0.07 -0.06 0.20 0.06 0.05 0.20 0.10 0.05 0.00 -0.03 -0.02 -0.00 -0.03 -0.04 -0.01 -0.02 -0.03 -0.03 0.05 -0.17 0.01 0.14 -0.27 -0.04 0.05 -0.14 -0.16 0.18 0.21 -0.11 0.13 0.08 -0.11 0.13 0.40 -0.11 -0.14 -0.09 -0.06 -0.01 0.08 -0.10 0.01 0.13 0.00 0.02 0.06 -0.01 -0.02 -0.03 -0.03 -0.07 -0.19 0.14 0.04 -0.03 0.15 -0.01 -0.07 0.23 0.01 -0.10 -0.02 -0.02 -0.04 -0.05 -0.06 -0.05 0.12 -0.01 -0.04 -0.03 0.01 -0.07 -0.01 -0.06 -0.18 0.02 -0.04 -0.16 0.02 -0.01 0.02 -0.01 -0.01 0.05 0.12 0.06 -0.00 0.14 0.12 0.02 -0.10 -0.11 -0.07 -0.09 -0.09 -0.01 -0.08 -0.09 -0.12 -0.06 0.16 0.34 -0.28 0.07 0.51 -0.05 0.10 0.14 -0.03 0.01 -0.07 -0.06 0.06 0.07 -0.02 0.08 -0.15 0.04 -0.01 0.04 -0.03 0.00 -0.05 0.00 -0.03 -0.06 -0.10 -0.06 0.06 -0.04 0.03 -0.04 0.22 0.07 -0.14 -0.09 -0.10 0.12 0.11 0.05 -0.16 0.16 0.06 -0.17 -0.02 0.04 -0.02 -0.00 0.04 -0.03 0.09 0.06 -0.13 -0.04 0.04 0.03 0.15 0.03 -0.15 0.12 0.05 -0.16 -0.02 0.04 -0.05 -0.03 0.02 -0.05 -0.22 -0.17 0.27 -0.13 -0.32 0.41 -0.02 0.02 -0.05 -0.02 0.05 -0.02 0.02 0.03 -0.09 0.12 -0.03 0.04 0.10 -0.01 0.02 0.14 -0.01 -0.03 -0.09 0.02 0.16 -0.00 -0.00 0.12 -0.06 -0.03 0.28 -0.02 0.06 -0.02 0.11 0.20 -0.10 0.09 0.19 -0.05 0.09 0.17 -0.02 0.06 -0.04 0.00 -0.23 -0.13 -0.14 -0.08 0.08 0.19 -0.02 0.07 0.08 0.19 0.02 0.05 0.09 -0.12 0.03 0.12 -0.15 -0.02 0.00 0.06 0.03 0.08 -0.10 0.03 -0.18 -0.08 -0.07 -0.16 -0.04 -0.04 0.04 0.10 -0.07 0.08 0.14 -0.10 -0.08 0.08 0.19 -0.09 -0.08 0.19 0.19 -0.16 -0.07 0.17 -0.11 -0.11 0.16 -0.15 -0.07 -0.20 -0.04 0.01 -0.23 -0.01 -0.01 -0.20 -0.07 -0.03 0.05 -0.04 0.01 -0.05 -0.03 0.01 0.07 0.03 -0.03 -0.04 0.13 -0.09 -0.09 0.08 -0.12 -0.10 0.13 -0.17 -0.07 0.07 -0.07 -0.02 0.03 0.16 0.09 -0.22 0.03 -0.05 -0.01 0.05 -0.05 -0.07 0.01 -0.03 -0.11 0.02 -0.02 0.01 0.17 -0.04 -0.07 0.11 -0.12 -0.07 -0.01 -0.01 0.07 0.08 0.13 -0.19 0.07 0.10 -0.18 0.05 -0.20 -0.02 -0.03 -0.14 -0.00 -0.09 -0.07 0.02 0.07 -0.06 -0.03 0.09 0.02 -0.15 0.06 -0.01 -0.08 0.01 0.05 -0.15 0.04 0.17 0.20 -0.02 0.10 0.14 0.07 0.14 0.09 0.02 0.12 0.11 -0.19 0.13 0.13 -0.15 0.05 0.09 -0.33 -0.28 0.01 -0.04 -0.08 0.10 0.19 -0.07 0.05 0.23 -0.09 0.12 0.12 0.13 -0.10 -0.14 0.11 -0.15 0.01 -0.16 0.14 -0.02 -0.19 -0.03 -0.05 -0.12 -0.02 -0.08 0.14 -0.05 -0.14 0.08 -0.06 -0.11 -0.08 -0.03 -0.05 0.09 0.01 -0.09 0.08 -0.16 0.04 0.01 -0.14 0.01 0.19 -0.10 -0.10 0.13 -0.01 -0.03 -0.14 0.21 -0.03 -0.15 0.24 -0.04 -0.09 -0.07 -0.02 -0.07 -0.06 0.09 -0.04 -0.09 -0.02 0.10 0.02 -0.02 0.10 0.07 -0.06 0.09 -0.04 0.02 -0.03 0.08 0.13 0.04 0.06 0.09 0.05 0.06 0.34 0.21 -0.11 -0.11 -0.07 0.08 0.05 -0.01 0.11 -0.10 -0.09 0.07 0.03 0.09 -0.13 0.10 -0.10 0.24 -0.11 -0.02 0.03 -0.07 0.02 -0.14 -0.23 0.01 -0.14 -0.23 0.09 -0.04 0.11 0.06 0.03 0.17 0.01 -0.14 -0.22 0.10 -0.07 0.12 -0.05 0.26 -0.12 -0.07 0.17 -0.16 -0.05 -0.19 -0.04 -0.04 -0.13 -0.04 -0.08 0.12 0.01 -0.02 0.13 0.08 0.04 0.02 0.25 0.03 0.05 0.24 0.03 0.08 0.12 -0.08 -0.05 0.00 -0.05 -0.04 -0.02 -0.05 0.04 -0.04 0.17 -0.06 -0.01 0.06 -0.05 -0.01 0.14 -0.01 -0.17 -0.12 -0.13 -0.01 0.27 0.07 0.09 0.35 0.03 -0.01 0.17 0.05 0.05 -0.13 -0.18 0.00 -0.02 0.02 -0.03 -0.06 0.02 -0.01 -0.05 -0.05 -0.09 -0.10 0.07 -0.12 -0.15 -0.19 -0.02 -0.10 -0.15 -0.01 -0.02 -0.04 0.04 -0.17 -0.12 -0.04 0.07 0.07 -0.00 0.02 0.01 -0.04 -0.00 -0.14 0.19 0.01 -0.06 0.18 -0.08 0.05 0.01 -0.07 -0.06 0.02 0.16 0.02 -0.03 0.14 0.12 -0.03 0.23 0.00 -0.02 0.04 0.12 -0.02 0.05 0.00 0.08 0.05 0.16 -0.01 -0.25 0.05 -0.13 -0.20 0.05 -0.12 -0.21 0.04 -0.03 -0.03 -0.17 0.14 0.14 0.05 0.08 0.15 0.04 0.08 0.11 0.05 0.05 -0.07 0.27 0.07 0.05 -0.04 0.03 -0.03 0.02 0.02 -0.07 -0.12 -0.05 -0.01 -0.00 -0.10 -0.05 0.33 0.08 -0.01 0.24 0.01 -0.08 -0.11 0.09 -0.00 0.22 0.08 -0.04 -0.11 -0.08 -0.05 -0.17 -0.10 -0.08 -0.12 0.14 -0.06 -0.09 0.13 -0.04 0.08 0.02 -0.04 0.00 0.03 0.00 0.05 -0.26 0.02 0.04 -0.18 -0.01 0.07 -0.28 -0.03 -0.10 0.01 -0.05 -0.02 -0.05 -0.03 -0.14 -0.01 0.15 -0.05 0.05 0.14 -0.04 0.06 0.04 -0.09 -0.15 0.03 -0.31 -0.01 0.01 -0.02 0.04 0.02 -0.08 0.07 -0.03 -0.03 0.00 0.00 0.01 0.00 0.00 -0.07 0.16 -0.14 0.10 -0.04 0.12 -0.04 -0.07 0.79 -0.16 -0.20 -0.00 0.01 0.00 0.00 0.02 0.01 0.09 -0.05 -0.16 0.00 0.01 0.01 0.01 -0.08 0.11 -0.00 -0.17 0.10 -0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.10 0.02 -0.07 -0.12 0.05 -0.10 0.04 0.06 0.02 0.04 0.04 -0.00 0.03 0.04 0.07 -0.07 -0.01 -0.00 -0.05 -0.01 -0.02 -0.09 -0.04 0.04 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.01 0.03 -0.03 -0.05 0.17 0.09 -0.10 -0.11 0.15 -0.24 -0.28 0.60 -0.07 -0.09 0.12 -0.09 0.05 0.04 -0.01 0.09 0.02 0.01 0.02 0.03 -0.03 -0.02 0.02 -0.08 -0.09 0.05 -0.01 -0.04 0.11 0.12 -0.13 0.04 -0.05 -0.02 -0.05 -0.00 -0.02 0.11 0.01 0.10 0.01 -0.00 0.07 -0.01 -0.05 0.04 -0.14 -0.05 0.08 -0.16 0.01 0.03 0.03 0.02 0.13 0.04 0.17 0.01 -0.17 0.17 -0.01 -0.25 0.12 -0.01 -0.10 0.03 0.01 -0.00 0.06 -0.03 0.03 0.03 0.05 0.01 -0.02 -0.00 -0.03 -0.03 -0.00 -0.03 -0.04 -0.01 -0.07 -0.05 0.02 -0.17 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.01 -0.01 -0.00 -0.06 -0.03 -0.00 -0.11 0.02 -0.11 -0.21 0.17 0.03 0.06 0.13 0.19 0.68 -0.03 0.09 -0.03 -0.01 0.01 -0.02 -0.01 0.00 0.06 0.13 0.08 -0.04 -0.03 0.01 -0.06 0.06 -0.07 -0.03 0.08 -0.05 -0.03 -0.16 -0.03 -0.02 -0.08 -0.02 -0.11 0.01 -0.08 -0.19 0.02 -0.20 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.11 0.05 -0.00 0.09 0.05 0.01 0.12 0.06 -0.03 0.04 -0.04 0.03 0.07 -0.05 0.03 0.02 -0.07 0.01 0.01 -0.30 -0.17 0.08 0.04 0.10 0.07 -0.04 0.21 0.05 0.05 0.08 -0.05 0.00 -0.06 -0.42 -0.24 -0.24 0.01 -0.06 0.03 -0.06 -0.11 -0.02 0.09 -0.19 -0.03 -0.07 -0.00 -0.08 -0.08 0.09 -0.06 -0.07 -0.13 -0.10 -0.08 -0.09 -0.06 -0.15 -0.06 -0.09 -0.11 -0.07 -0.07 -0.05 0.14 -0.05 -0.04 0.14 -0.07 0.04 -0.08 -0.01 0.01 -0.06 -0.06 0.02 0.07 0.10 0.01 0.06 0.06 0.01 0.07 0.12 0.15 0.13 -0.02 0.10 0.14 -0.01 0.16 0.09 -0.05 0.06 -0.11 0.07 0.12 -0.13 0.08 0.06 -0.14 0.13 -0.14 0.29 0.06 0.15 0.18 0.13 0.17 0.14 0.15 0.14 0.20 0.13 -0.03 0.03 0.05 0.24 0.28 0.23 -0.04 -0.04 0.01 -0.02 -0.05 0.02 0.19 -0.17 0.02 0.01 0.00 0.08 0.00 -0.09 0.04 -0.02 -0.06 -0.09 0.01 0.05 0.05 0.06 0.13 0.05 0.03 0.06 0.01 -0.03 0.05 -0.14 0.01 0.15 -0.18 0.03 -0.18 -0.08 -0.05 -0.24 -0.19 -0.18 -0.15 -0.05 -0.15 -0.09 0.14 -0.10 -0.13 -0.18 -0.03 -0.05 0.01 0.03 -0.05 -0.01 -0.04 -0.01 0.05 -0.00 0.04 -0.02 -0.03 0.05 -0.02 -0.03 0.04 -0.08 -0.13 0.10 -0.15 -0.02 -0.07 -0.12 0.02 -0.01 -0.26 -0.03 -0.08 -0.14 0.08 0.02 0.03 -0.11 0.20 0.16 -0.08 0.01 0.03 -0.03 -0.17 0.03 0.29 -0.28 -0.02 0.04 -0.01 0.00 0.02 -0.07 -0.01 -0.01 -0.19 -0.07 0.05 0.01 -0.02 -0.06 0.18 0.03 -0.06 0.01 -0.02 0.07 0.12 0.13 0.03 -0.04 0.15 -0.06 0.11 0.02 -0.07 0.09 0.00 -0.07 -0.12 -0.11 -0.06 -0.12 -0.06 -0.07 -0.10 -0.19 0.12 0.00 0.01 0.18 -0.03 0.02 0.13 0.08 0.05 -0.01 -0.02 0.01 0.04 -0.03 0.00 0.01 -0.05 0.09 0.08 0.31 0.35 -0.01 0.04 -0.01 0.01 -0.04 0.04 -0.06 0.03 -0.05 -0.12 0.02 0.01 0.00 0.06 0.22 0.05 -0.05 -0.17 0.16 0.01 -0.07 -0.58 0.20 0.05 -0.09 -0.06 0.01 -0.03 -0.07 -0.02 0.10 0.02 0.10 -0.10 -0.13 0.00 -0.01 0.02 0.13 0.06 -0.02 0.16 0.04 -0.00 0.01 0.02 0.05 0.03 -0.07 0.01 -0.04 0.03 -0.07 0.11 -0.04 -0.05 -0.08 -0.04 -0.04 -0.07 -0.03 -0.06 -0.06 -0.05 0.17 -0.06 -0.02 0.29 -0.18 -0.08 0.09 0.02 0.10 -0.13 0.11 0.08 -0.14 0.13 0.08 -0.11 0.03 0.11 -0.16 -0.12 0.00 -0.05 -0.03 -0.06 0.09 -0.07 0.11 -0.03 0.05 -0.05 -0.02 0.00 0.11 0.09 0.14 0.07 0.06 0.18 -0.17 0.10 -0.11 0.72 0.08 -0.34 -0.04 -0.03 -0.00 -0.02 -0.02 -0.00 -0.05 0.10 -0.11 -0.04 -0.06 -0.00 0.02 0.03 0.07 -0.08 -0.06 0.00 -0.00 -0.05 -0.00 -0.02 -0.10 0.01 0.14 -0.01 0.09 0.08 0.02 -0.01 -0.02 -0.02 -0.03 -0.02 -0.02 -0.02 -0.02 -0.02 -0.05 -0.03 0.08 -0.03 0.03 0.16 -0.13 -0.05 0.04 0.05 0.05 -0.06 0.04 0.04 -0.06 0.06 0.04 -0.05 0.01 0.05 -0.05 0.03 0.23 -0.21 0.00 0.38 -0.38 -0.10 0.03 -0.27 -0.10 -0.05 0.01 -0.03 0.24 0.09 0.01 0.01 0.09 0.03 0.01 0.02 0.04 -0.21 -0.14 0.16 -0.04 0.02 -0.03 -0.07 0.05 -0.02 -0.08 0.01 -0.11 -0.05 -0.01 -0.02 0.06 -0.01 -0.03 0.07 0.08 -0.01 -0.08 0.04 -0.14 -0.03 -0.01 -0.20 -0.03 0.19 0.08 0.02 0.24 0.15 -0.10 -0.04 0.08 -0.08 -0.07 0.13 -0.10 -0.02 0.03 -0.05 0.02 -0.01 -0.09 0.06 -0.03 -0.06 -0.03 -0.03 0.02 -0.00 0.02 0.00 -0.00 0.02 0.01 0.01 -0.03 -0.14 0.11 -0.09 -0.06 0.02 0.05 -0.07 0.08 -0.02 -0.02 0.04 0.04 0.10 -0.09 -0.13 0.49 0.23 0.05 -0.07 0.01 0.03 -0.03 -0.05 0.11 0.05 -0.20 0.15 0.04 -0.02 -0.15 -0.00 0.06 -0.12 -0.08 -0.06 -0.01 0.03 -0.07 -0.11 0.15 0.02 -0.08 0.10 0.08 -0.10 -0.11 0.02 0.10 -0.11 -0.01 0.10 -0.02 -0.03 -0.03 -0.06 0.02 -0.10 0.08 -0.02 -0.01 0.07 0.03 -0.01 0.09 0.01 -0.10 -0.12 0.07 -0.03 -0.15 0.21 -0.15 -0.14 -0.03 -0.04 0.07 -0.03 0.05 0.03 -0.02 0.08 0.12 0.03 0.08 -0.22 0.22 0.27 -0.03 0.02 -0.06 0.02 0.04 -0.17 -0.07 -0.00 -0.03 -0.19 0.10 0.17 0.30 0.05 -0.10 -0.07 -0.05 0.06 -0.07 -0.12 0.09 0.18 -0.18 0.05 -0.13 -0.02 0.17 -0.03 -0.05 0.16 0.04 -0.12 0.03 -0.11 -0.06 0.13 0.12 -0.05 -0.13 0.07 0.01 -0.15 0.22 0.05 -0.06 0.15 -0.00 -0.00 -0.01 -0.01 -0.01 -0.05 0.17 -0.09 -0.02 0.11 0.03 -0.02 0.15 0.03 0.03 0.10 0.02 -0.07 0.07 -0.04 -0.23 -0.01 0.09 -0.09 -0.03 -0.10 -0.02 -0.05 0.02 -0.05 -0.07 -0.01 -0.08 -0.07 -0.12 0.41 -0.09 -0.11 0.00 -0.00 0.00 -0.01 0.01 0.01 0.02 0.01 0.00 0.02 -0.00 -0.00 0.14 0.12 0.14 0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 0.01 -0.00 0.02 0.02 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.00 -0.02 -0.00 0.01 -0.00 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.05 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.01 -0.03 0.02 0.05 -0.06 -0.35 -0.54 0.62 -0.01 -0.10 -0.08 0.01 -0.01 0.01 0.04 -0.08 -0.18 0.06 -0.09 0.24 -0.03 0.00 0.01 0.02 0.02 -0.09 -0.25 -0.29 0.77 0.07 0.02 -0.05 0.00 -0.01 0.00 0.15 0.11 0.09 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.08 0.07 -0.06 -0.02 0.01 -0.02 -0.06 0.04 -0.00 0.02 -0.02 0.09 -0.02 -0.00 -0.03 0.00 0.01 -0.02 -0.00 -0.00 -0.02 0.02 -0.00 0.03 0.08 0.13 -0.01 -0.00 0.03 -0.00 -0.01 -0.29 0.01 -0.01 -0.01 0.05 -0.03 -0.06 -0.09 -0.09 0.01 0.04 0.00 -0.01 0.01 0.00 0.03 -0.03 -0.00 -0.03 0.01 0.00 0.01 -0.00 0.01 0.02 0.01 0.01 0.02 0.01 -0.05 -0.11 -0.13 0.02 0.04 -0.03 0.07 -0.23 0.16 -0.20 -0.07 0.05 0.01 -0.00 -0.01 -0.04 -0.01 0.01 -0.03 -0.04 0.04 0.00 -0.01 -0.01 0.02 0.08 -0.04 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.02 0.00 0.08 0.00 -0.00 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.00 0.02 0.04 0.08 -0.01 -0.01 -0.06 0.01 0.02 0.90 -0.04 -0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.04 0.03 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 0.01 0.03 -0.05 -0.08 -0.09 0.05 0.02 -0.05 -0.05 -0.13 0.30 0.03 -0.00 0.00 0.16 -0.17 0.09 -0.20 -0.22 -0.24 -0.01 0.02 0.02 -0.00 0.03 0.01 -0.06 -0.10 0.07 0.15 -0.07 0.09 0.13 -0.14 0.15 -0.02 0.02 -0.12 0.18 -0.00 0.10 0.04 -0.02 -0.01 0.04 0.03 0.01 -0.03 -0.06 0.03 0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.13 0.14 -0.09 -0.10 0.07 -0.05 -0.10 0.07 0.06 -0.02 0.05 -0.02 -0.02 0.06 -0.03 -0.01 0.07 -0.04 -0.03 -0.07 -0.00 -0.03 -0.06 0.01 -0.01 -0.06 0.02 -0.39 0.37 0.31 0.00 0.01 0.01 0.03 0.02 -0.07 -0.02 -0.00 0.01 0.03 -0.05 0.03 0.60 0.45 0.45 0.01 0.00 -0.01 0.02 0.02 -0.01 -0.08 -0.00 0.02 0.03 -0.02 0.03 0.03 -0.01 0.06 0.01 0.01 -0.04 0.03 0.01 0.04 -0.12 -0.06 -0.04 -0.07 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.02 0.12 0.01 0.01 0.04 0.00 0.01 0.01 -0.00 -0.05 0.08 -0.06 0.06 0.01 0.02 0.04 0.24 -0.19 0.02 -0.14 0.05 -0.04 -0.01 -0.03 0.04 0.01 0.04 -0.04 -0.03 0.00 -0.08 0.11 0.09 0.01 -0.00 -0.01 0.01 0.01 -0.02 0.01 -0.00 -0.01 -0.17 -0.17 0.03 0.05 0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.04 0.02 -0.17 -0.23 -0.01 -0.12 -0.19 0.01 0.01 -0.00 -0.05 -0.23 -0.22 -0.08 -0.04 -0.02 -0.01 -0.03 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.00 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.13 -0.09 -0.07 0.15 -0.11 -0.02 0.07 0.01 0.03 -0.12 0.04 -0.00 -0.17 0.10 0.04 -0.11 0.01 0.25 0.25 0.06 0.10 0.23 -0.03 0.33 0.36 0.10 -0.09 0.20 0.20 -0.00 0.02 -0.02 -0.11 0.03 0.16 0.06 0.02 0.05 -0.06 -0.07 0.01 0.01 -0.02 -0.07 -0.05 0.04 0.06 0.01 0.04 -0.01 -0.15 -0.25 0.14 -0.08 0.07 -0.01 -0.13 0.10 -0.00 0.03 0.02 -0.30 -0.11 0.07 0.01 -0.01 0.00 0.03 0.01 0.11 0.06 0.08 -0.08 -0.04 -0.01 -0.11 0.04 0.00 -0.02 0.00 -0.04 0.12 -0.07 0.04 -0.06 0.02 0.01 -0.05 -0.09 0.00 -0.04 0.01 0.01 -0.00 -0.01 -0.03 -0.07 0.07 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.03 0.01 0.03 -0.13 -0.02 -0.25 -0.16 0.50 0.48 0.00 0.00 -0.00 -0.04 0.03 0.03 0.04 0.01 0.03 0.00 0.07 0.06 -0.00 -0.04 -0.10 -0.03 0.02 0.04 0.01 0.01 -0.00 -0.05 -0.09 0.05 -0.04 0.03 0.03 -0.04 0.02 0.02 -0.00 0.00 -0.10 0.04 -0.06 -0.07 0.01 0.00 0.01 -0.02 0.06 0.00 0.02 -0.02 -0.01 0.00 -0.05 -0.01 0.00 -0.00 0.00 -0.03 0.03 -0.04 0.01 -0.01 0.00 -0.00 -0.01 -0.03 0.00 -0.01 0.01 -0.02 -0.00 0.03 0.07 0.13 -0.14 -0.03 -0.01 0.07 -0.01 -0.01 -0.08 0.20 -0.06 -0.15 0.34 -0.07 0.82 0.02 0.04 0.06 -0.02 0.02 0.02 0.20 -0.24 -0.11 -0.27 -0.04 -0.11 0.00 -0.06 0.02 -0.07 0.00 0.08 0.27 -0.05 -0.34 -0.03 -0.00 0.03 0.17 0.22 -0.10 -0.02 0.02 0.00 -0.04 0.04 0.02 0.07 0.00 0.21 -0.02 0.01 -0.00 0.01 0.01 -0.01 0.02 -0.11 -0.03 0.03 -0.04 -0.02 0.06 0.15 -0.02 -0.01 0.00 -0.02 0.25 -0.12 0.39 0.01 -0.01 -0.00 0.01 0.06 0.04 0.07 0.01 -0.08 -0.01 -0.00 0.00 0.04 -0.01 -0.01 -0.00 0.03 0.03 0.00 -0.00 -0.01 0.03 -0.01 -0.03 0.03 -0.02 0.08 -0.29 0.24 0.11 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 -0.03 -0.00 -0.02 -0.00 0.16 0.03 -0.06 -0.08 -0.06 0.10 0.01 -0.01 0.00 -0.04 0.08 -0.02 0.00 0.00 -0.00 0.00 0.02 0.01 0.06 -0.00 0.06 -0.00 -0.01 0.02 -0.01 -0.02 -0.02 -0.13 0.04 -0.07 0.00 -0.00 -0.00 0.01 0.04 -0.00 0.01 0.01 0.01 -0.07 -0.02 -0.11 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 -0.04 0.02 -0.02 0.60 -0.35 0.05 -0.05 0.35 0.50 0.01 -0.00 0.02 -0.05 -0.04 -0.11 -0.02 -0.02 -0.02 -0.06 0.04 0.01 0.01 0.02 -0.01 -0.03 0.00 0.09 -0.00 -0.02 0.09 -0.01 0.06 -0.02 0.15 -0.01 -0.18 0.28 0.21 -0.34 -0.01 0.02 0.00 0.07 -0.35 0.12 0.01 -0.01 -0.00 0.03 -0.03 -0.02 -0.13 -0.00 -0.30 0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.09 0.19 0.02 -0.02 0.01 0.02 -0.06 -0.14 0.04 -0.02 -0.02 -0.02 0.26 0.06 0.40 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 0.06 -0.00 0.01 -0.01 0.12 -0.07 0.02 -0.02 0.04 0.12 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.04 0.25 -0.17 -0.03 0.01 -0.01 -0.01 -0.15 0.18 0.08 0.18 0.00 0.14 0.00 0.01 0.01 -0.32 0.05 0.51 0.06 0.17 -0.07 -0.01 0.02 0.01 -0.05 -0.04 0.04 -0.00 -0.00 0.00 0.01 0.03 0.02 -0.19 0.02 0.01 0.02 -0.04 -0.00 0.02 -0.00 -0.05 0.35 -0.41 0.03 -0.00 0.00 -0.01 -0.03 -0.12 -0.01 -0.02 -0.01 -0.00 0.05 0.10 0.08 0.00 0.01 0.02 -0.00 0.00 -0.01 -0.03 0.05 -0.09 -0.02 -0.00 0.00 0.15 -0.08 0.00 0.03 0.21 -0.01 0.00 -0.01 -0.00 -0.07 -0.00 -0.01 0.06 0.07 0.04 0.09 0.03 0.07 0.02 -0.04 -0.00 -0.27 0.42 0.02 0.39 0.03 0.19 0.00 -0.03 0.00 0.11 -0.02 -0.19 0.08 0.15 -0.13 0.01 -0.04 0.01 0.03 0.37 -0.15 0.00 0.00 0.00 -0.01 -0.00 0.01 0.05 -0.02 0.35 -0.01 0.02 0.00 0.00 0.01 0.01 -0.17 0.11 -0.06 -0.00 0.00 -0.03 -0.00 -0.03 -0.03 -0.04 -0.01 -0.01 0.07 0.19 0.14 -0.00 0.00 0.00 -0.02 -0.08 -0.11 -0.09 -0.01 0.08 0.00 0.00 -0.00 -0.04 0.03 -0.00 -0.02 -0.08 0.02 -0.00 0.00 0.00 0.05 -0.00 -0.01 -0.04 -0.05 -0.01 -0.07 0.13 0.07 -0.01 -0.01 0.01 -0.01 0.07 -0.07 0.04 0.01 0.01 0.06 0.03 0.08 0.08 0.01 -0.06 0.01 0.04 -0.01 -0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.02 0.02 0.01 -0.03 0.06 0.04 -0.01 -0.00 -0.03 0.10 -0.14 -0.07 -0.01 -0.01 0.01 -0.03 0.09 0.02 0.02 -0.00 0.01 0.16 0.10 -0.11 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.05 -0.07 -0.06 0.00 0.02 0.02 0.00 -0.02 0.00 -0.07 0.06 0.04 0.09 -0.08 -0.01 -0.05 -0.01 -0.42 0.10 0.31 0.37 0.59 0.02 -0.21 -0.02 -0.13 0.01 0.03 -0.01 0.04 -0.15 0.14 -0.08 0.00 -0.06 -0.06 0.13 -0.06 0.03 0.01 -0.02 -0.01 -0.16 0.00 -0.00 -0.01 0.01 0.02 0.21 -0.07 0.01 0.00 0.01 0.11 -0.02 -0.04 0.16 -0.00 0.14 0.04 -0.07 0.02 -0.00 -0.00 0.00 -0.05 0.00 -0.02 -0.04 -0.01 -0.05 -0.39 -0.25 0.25 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.03 -0.03 0.11 0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.02 0.02 -0.03 -0.01 -0.02 -0.01 -0.17 0.04 0.11 0.15 0.23 0.02 0.47 0.10 0.36 -0.00 -0.01 -0.02 -0.05 -0.03 0.09 -0.02 -0.09 0.21 0.04 0.00 0.04 0.03 -0.02 -0.07 -0.01 0.19 0.04 0.02 -0.00 -0.00 -0.04 0.02 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 -0.28 0.01 0.08 0.01 0.02 -0.04 -0.01 0.00 0.02 -0.23 -0.08 -0.12 0.00 0.00 -0.00 0.06 -0.11 -0.08 0.01 0.00 -0.00 -0.03 -0.07 -0.05 -0.02 -0.01 0.00 -0.02 0.46 0.33 0.49 0.01 -0.33 0.01 0.00 -0.01 -0.04 0.01 0.01 -0.02 -0.09 0.06 -0.00 -0.00 0.00 -0.01 0.02 0.07 0.03 0.05 -0.01 -0.01 0.02 0.02 0.01 -0.02 -0.01 -0.14 0.16 0.05 0.17 0.02 0.04 -0.01 -0.02 -0.01 -0.04 -0.00 0.05 0.02 -0.24 -0.07 -0.03 0.01 0.01 -0.02 -0.06 0.04 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.75 -0.02 -0.24 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.08 0.01 0.05 -0.01 0.01 0.01 -0.01 0.12 0.03 -0.01 0.01 -0.01 0.05 0.06 0.08 -0.01 -0.01 0.00 -0.00 0.22 0.19 0.24 0.01 -0.17 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.04 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.05 -0.06 -0.09 -0.01 -0.02 -0.00 -0.07 0.05 0.05 0.18 0.17 -0.37 -0.19 0.07 -0.17 0.01 -0.01 -0.03 0.02 0.12 -0.01 0.01 0.00 -0.01 -0.01 -0.07 0.03 -0.01 0.00 -0.00 0.27 0.03 -0.08 -0.18 0.01 -0.00 -0.04 -0.09 0.17 0.00 -0.00 0.01 -0.07 -0.02 -0.04 0.02 -0.02 0.00 -0.11 0.34 0.19 -0.01 -0.01 0.01 0.01 0.08 0.02 -0.00 0.01 -0.01 0.17 -0.21 0.51 -0.00 0.04 -0.10 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.05 -0.02 -0.07 0.02 0.02 0.01 -0.12 0.01 -0.04 -0.00 0.01 -0.02 0.04 -0.06 -0.02 -0.12 -0.14 0.30 -0.06 0.10 -0.05 0.13 0.04 -0.02 -0.01 0.35 0.05 -0.01 -0.02 -0.01 0.01 0.10 -0.06 -0.00 0.01 -0.00 0.09 -0.08 -0.10 0.07 -0.02 0.08 -0.00 -0.01 0.02 -0.02 -0.02 -0.00 0.28 0.28 0.24 0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 -0.00 0.00 -0.04 -0.08 -0.07 -0.00 -0.00 -0.02 0.06 -0.02 0.21 0.11 -0.10 0.18 -0.01 -0.01 0.02 0.05 -0.00 -0.02 0.12 0.38 -0.36 0.01 0.00 0.01 -0.06 -0.05 -0.17 -0.02 -0.06 0.02 -0.06 0.03 0.01 -0.00 0.01 -0.02 0.08 -0.08 -0.06 -0.17 -0.18 0.38 -0.08 -0.06 -0.07 -0.09 -0.04 0.01 0.00 0.45 0.05 -0.01 -0.01 0.00 -0.10 0.02 0.02 -0.00 -0.01 -0.00 0.12 0.12 0.04 0.34 -0.02 -0.07 -0.02 -0.08 0.12 0.02 0.01 -0.00 -0.14 -0.16 -0.12 -0.00 0.00 0.01 -0.01 0.04 0.02 0.01 -0.00 -0.00 -0.04 -0.09 -0.06 0.01 0.01 -0.00 0.07 -0.24 0.08 -0.24 0.11 -0.12 0.01 0.01 -0.01 -0.03 0.02 -0.00 -0.08 -0.25 0.23 -0.00 0.00 -0.01 -0.00 0.02 0.04 0.02 0.04 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.03 -0.08 0.00 0.25 0.01 -0.07 0.03 0.09 0.01 0.22 0.02 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.30 -0.20 0.06 -0.01 0.01 -0.00 0.17 -0.17 -0.00 0.01 -0.03 0.18 0.01 0.07 0.00 -0.02 -0.00 -0.06 0.16 0.09 0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.07 0.01 0.20 -0.21 0.42 0.00 0.01 -0.02 -0.00 -0.06 0.04 -0.10 -0.28 0.32 -0.01 -0.01 -0.01 0.15 0.09 0.31 0.02 0.04 -0.01 -0.06 0.03 0.01 -0.00 -0.01 0.01 0.05 -0.06 -0.03 0.04 0.11 -0.32 0.03 -0.19 0.02 0.03 -0.00 -0.02 0.02 0.53 0.04 -0.00 -0.01 -0.00 -0.06 0.01 0.00 0.02 0.00 0.00 -0.16 0.06 0.12 0.11 -0.01 -0.01 -0.01 0.05 0.02 -0.00 -0.00 0.01 -0.04 0.00 -0.01 -0.00 -0.00 -0.02 -0.23 0.26 0.24 0.00 -0.02 0.01 -0.03 0.01 -0.04 -0.00 -0.01 0.02 -0.16 0.26 -0.38 0.05 0.04 -0.14 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.04 0.13 -0.12 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.01 0.00 0.02 0.11 -0.05 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.03 -0.05 -0.36 -0.06 -0.05 -0.04 -0.07 -0.01 -0.06 0.00 -0.01 -0.01 -0.01 0.07 0.05 -0.05 0.01 0.00 -0.00 -0.03 0.19 0.15 -0.13 -0.00 0.09 -0.08 0.00 0.18 -0.02 -0.01 -0.01 0.49 0.37 0.35 0.00 0.01 -0.00 -0.04 0.00 0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.05 0.07 -0.01 0.08 -0.22 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.08 -0.22 0.26 -0.00 -0.00 -0.01 0.05 0.04 0.14 0.04 0.04 0.02 0.06 -0.03 -0.01 0.01 -0.01 -0.02 -0.03 0.09 -0.05 -0.08 -0.19 0.44 -0.18 -0.13 -0.18 0.02 0.02 0.02 -0.02 -0.31 -0.02 0.01 0.01 -0.00 0.02 -0.10 0.03 0.02 0.01 0.00 0.06 -0.05 -0.05 -0.20 0.02 -0.01 -0.09 0.07 0.18 0.00 0.00 0.00 -0.10 -0.08 -0.07 0.02 -0.01 -0.01 -0.24 0.43 0.31 -0.00 0.02 -0.01 0.02 -0.03 0.02 -0.01 -0.01 0.01 -0.07 0.10 -0.19 0.04 -0.07 0.13 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.05 -0.05 0.00 -0.01 -0.01 -0.01 0.01 0.04 0.05 0.03 0.05 -0.03 -0.02 -0.05 -0.00 0.00 0.00 0.00 -0.02 0.02 0.01 0.03 -0.05 -0.08 -0.34 -0.07 0.05 0.02 0.01 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.07 -0.02 0.02 0.04 -0.00 -0.02 -0.17 0.26 0.10 0.00 -0.00 0.01 -0.14 -0.08 -0.09 -0.00 0.01 0.00 0.06 -0.14 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.07 -0.13 0.17 -0.03 -0.01 0.06 -0.02 -0.01 -0.01 0.04 -0.12 0.07 0.07 0.28 -0.21 -0.00 -0.01 -0.03 0.34 0.17 0.56 0.02 -0.06 0.09 0.04 -0.02 -0.01 0.00 -0.00 -0.01 -0.01 0.03 -0.02 -0.02 -0.06 0.13 0.15 0.44 0.16 0.01 -0.04 -0.07 -0.00 -0.06 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 -0.01 -0.03 0.00 -0.01 -0.03 -0.00 -0.06 0.00 0.02 0.11 -0.00 -0.30 -0.00 -0.01 0.01 0.07 0.11 0.08 0.00 -0.02 -0.01 -0.11 0.22 0.14 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.02 -0.07 -0.01 -0.21 0.23 -0.44 -0.01 -0.00 -0.01 0.03 -0.07 0.04 0.02 0.12 -0.08 -0.01 0.01 -0.00 0.25 0.09 0.30 -0.09 -0.10 -0.03 -0.04 0.02 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.01 0.00 0.04 -0.09 -0.34 0.28 -0.33 -0.00 -0.02 -0.03 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.37 -0.13 -0.25 0.03 -0.00 0.00 -0.12 0.00 0.29 -0.00 -0.00 0.00 0.04 0.04 0.04 0.00 -0.00 0.02 0.18 -0.19 -0.18 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.04 -0.14 0.19 -0.34 -0.02 0.09 -0.22 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.04 0.03 0.10 0.03 0.01 0.04 -0.10 0.05 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.12 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.22 -0.44 -0.22 -0.00 -0.00 0.00 -0.21 0.59 -0.14 0.00 -0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.06 -0.12 0.07 -0.15 0.16 -0.25 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.04 0.03 0.01 -0.02 0.01 -0.21 -0.09 -0.24 0.11 0.12 0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.47 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.06 -0.03 -0.09 0.47 0.36 0.00 0.00 0.00 -0.33 0.48 0.21 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.03 0.04 0.03 -0.06 0.11 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.08 -0.03 -0.05 0.06 0.05 0.04 -0.02 0.02 0.02 0.01 -0.00 0.00 -0.07 0.10 0.03 -0.15 -0.04 -0.06 0.01 0.01 -0.00 -0.23 0.00 0.32 0.14 -0.01 -0.15 0.01 -0.02 0.02 -0.00 0.26 -0.09 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.09 -0.02 -0.32 0.00 -0.00 0.01 0.03 -0.03 -0.02 -0.25 0.41 -0.04 0.02 0.01 0.00 -0.11 -0.13 0.09 -0.00 0.00 0.02 -0.11 -0.00 -0.16 0.00 -0.00 -0.00 -0.00 0.06 0.03 -0.06 0.01 0.01 0.01 -0.02 -0.01 -0.27 0.11 0.01 0.02 0.24 0.23 0.01 0.00 -0.01 -0.12 0.03 0.05 -0.03 -0.09 0.04 -0.13 -0.02 -0.10 -0.03 0.01 -0.00 0.14 -0.20 -0.06 0.29 0.08 0.11 0.04 0.00 0.04 -0.11 0.00 0.15 -0.23 0.01 0.25 -0.00 0.01 -0.02 0.00 -0.15 0.05 -0.00 0.00 -0.01 -0.03 -0.04 -0.03 0.04 0.01 0.20 -0.02 -0.03 0.08 0.01 -0.01 -0.01 -0.12 0.20 -0.02 -0.02 -0.01 -0.00 0.18 0.23 -0.15 0.00 -0.00 -0.03 0.17 0.00 0.25 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.02 -0.02 -0.27 0.11 0.01 0.02 0.24 0.24 0.02 0.01 -0.01 -0.20 0.05 0.09 -0.06 -0.16 0.07 0.22 0.02 0.15 -0.01 0.01 -0.00 0.09 -0.13 -0.02 0.17 0.05 0.05 -0.07 -0.01 -0.06 -0.13 0.00 0.17 -0.29 0.02 0.33 0.00 -0.01 0.01 -0.01 0.10 -0.04 0.00 -0.00 0.01 0.04 0.05 0.04 -0.03 -0.01 -0.11 0.03 0.03 -0.12 0.02 -0.01 -0.01 -0.13 0.22 -0.02 0.02 0.01 0.00 -0.18 -0.23 0.15 0.00 -0.00 -0.04 0.21 -0.00 0.32 0.00 -0.00 -0.00 -0.01 0.05 0.01 -0.03 -0.00 0.02 -0.01 0.01 0.01 0.12 -0.05 -0.00 -0.00 -0.10 -0.12 -0.02 -0.01 0.02 0.31 -0.08 -0.14 0.09 0.24 -0.11 -0.22 -0.02 -0.15 -0.03 0.00 -0.00 0.14 -0.20 -0.06 0.30 0.08 0.13 -0.01 -0.03 -0.00 -0.10 0.00 0.13 0.19 -0.05 -0.21 0.00 -0.01 0.02 0.00 0.20 -0.07 -0.00 0.00 0.00 0.04 0.01 -0.00 -0.08 -0.02 -0.26 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.10 0.16 -0.02 -0.03 -0.02 0.00 0.23 0.33 -0.19 -0.01 0.00 0.02 -0.13 0.02 -0.19 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.17 -0.07 -0.01 -0.01 -0.15 -0.16 -0.02 -0.01 0.01 0.23 -0.06 -0.10 0.06 0.17 -0.08 0.28 0.01 0.19 -0.04 0.01 -0.01 0.21 -0.30 -0.06 0.42 0.11 0.16 0.04 0.03 0.02 0.13 -0.00 -0.18 0.02 -0.04 -0.02 0.00 -0.01 0.03 -0.01 0.26 -0.08 -0.00 0.00 -0.00 -0.06 -0.03 -0.01 -0.08 -0.02 -0.33 -0.01 -0.02 0.07 -0.02 0.01 0.01 0.15 -0.24 0.03 0.02 0.01 0.00 -0.16 -0.16 0.13 -0.00 0.00 0.00 -0.01 0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.08 -0.04 0.07 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.01 0.02 0.01 -0.01 -0.30 0.08 0.13 -0.08 -0.23 0.11 -0.17 -0.02 -0.12 -0.02 0.01 -0.00 0.13 -0.19 -0.04 0.26 0.07 0.11 -0.08 -0.02 -0.06 0.05 0.00 -0.06 0.20 -0.04 -0.23 -0.01 0.01 -0.02 0.01 -0.23 0.08 0.00 -0.00 0.01 0.05 0.06 0.04 0.08 0.02 0.28 0.03 0.04 -0.13 -0.01 0.00 0.00 0.05 -0.07 0.00 0.01 0.01 -0.00 -0.11 -0.16 0.09 -0.01 0.00 0.03 -0.14 0.02 -0.20 -0.00 0.00 0.00 -0.01 -0.03 -0.03 0.05 -0.01 -0.01 0.01 -0.02 -0.01 -0.29 0.12 0.01 0.02 0.30 0.25 -0.02 -0.01 0.01 0.30 -0.08 -0.14 0.08 0.23 -0.11 -0.13 -0.00 -0.08 -0.01 0.00 -0.00 0.08 -0.11 -0.02 0.16 0.04 0.06 0.02 0.03 0.01 -0.16 0.00 0.21 0.14 -0.02 -0.17 -0.01 0.02 -0.03 0.02 -0.30 0.10 0.00 0.00 -0.00 -0.06 -0.03 -0.01 0.10 0.03 0.38 -0.00 -0.02 0.05 0.02 -0.02 -0.01 -0.18 0.27 -0.04 0.01 0.01 -0.00 -0.12 -0.16 0.09 -0.00 0.00 0.02 -0.10 0.01 -0.15 0.01 -0.00 -0.00 -0.01 0.07 0.03 -0.08 0.01 0.02 -0.01 0.02 0.01 0.27 -0.11 -0.01 -0.02 -0.28 -0.24 0.02 0.01 -0.01 -0.24 0.06 0.11 -0.07 -0.18 0.08 -0.13 0.00 -0.08 0.00 0.00 0.00 -0.01 0.04 -0.00 -0.07 -0.02 -0.01 0.07 -0.01 0.06 -0.06 0.00 0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.04 0.02 -0.01 0.00 0.00 0.03 -0.04 0.02 0.04 0.00 -0.01 -0.00 -0.06 0.13 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 0.03 0.04 -0.62 -0.28 0.65 -0.05 -0.21 -0.00 0.00 0.00 0.03 -0.01 -0.00 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.36 0.13 0.27 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.25 -0.24 -0.19 0.01 -0.00 0.01 -0.20 -0.23 0.64 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.06 -0.04 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 0.04 -0.06 0.03 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.03 0.01 -0.02 -0.00 -0.00 0.22 -0.04 -0.06 0.06 0.16 -0.06 -0.04 -0.01 -0.04 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 0.00 0.00 0.38 -0.21 0.39 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 -0.01 0.71 0.10 -0.18 0.00 -0.00 0.01 -0.17 0.24 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.01 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.03 0.12 -0.04 -0.04 -0.02 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 -0.04 -0.01 -0.01 0.01 -0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 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 -0.05 0.02 -0.07 0.22 -0.49 0.67 0.00 0.00 -0.00 0.39 0.19 0.22 -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 0.05 0.00 -0.01 -0.01 -0.05 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 -0.02 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 0.12 -0.03 -0.12 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.04 0.01 -0.13 0.27 -0.39 0.00 -0.01 0.00 0.71 0.35 0.29 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.01 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 0.01 0.02 0.07 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.65 -0.02 0.71 -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 -0.04 -0.04 0.07 -0.14 -0.00 0.04 -0.01 0.13 0.05 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.07 0.01 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.01 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 -0.00 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 -0.07 -0.03 -0.03 0.00 0.00 -0.00 -0.02 -0.01 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 -0.02 -0.01 0.01 -0.00 -0.00 0.01 0.03 0.02 -0.19 0.04 -0.03 -0.01 -0.06 0.02 0.07 0.92 -0.31 0.04 -0.05 -0.01 -0.00 -0.00 0.00 0.02 -0.05 -0.02 -0.06 -0.05 -0.04 -0.28 0.76 0.25 0.04 0.00 -0.04 0.00 -0.00 0.00 0.11 -0.01 0.10 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.10 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 0.02 -0.33 0.06 -0.34 -0.01 0.00 -0.01 -0.03 0.00 0.02 0.01 0.00 -0.00 -0.08 -0.02 0.02 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 -0.01 -0.03 0.03 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.12 0.34 0.11 -0.04 -0.00 0.04 0.01 -0.04 0.02 0.07 -0.01 0.07 0.00 -0.01 0.00 -0.00 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.20 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.20 0.10 -0.38 -0.03 0.00 -0.03 0.48 -0.09 0.50 -0.00 0.00 -0.00 -0.02 0.00 0.01 0.02 0.01 0.00 -0.20 -0.04 0.05 -0.04 -0.17 -0.07 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.15 -0.03 0.03 -0.00 -0.00 0.00 0.00 0.05 -0.02 0.00 -0.00 -0.00 0.01 0.05 -0.05 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.08 0.22 0.07 -0.04 0.00 0.03 -0.02 0.07 -0.03 -0.04 0.00 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 -0.00 0.01 -0.02 0.02 -0.00 -0.04 0.01 0.01 0.00 0.00 0.02 0.01 -0.04 -0.32 -0.15 0.59 -0.02 0.00 -0.02 0.30 -0.05 0.32 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.16 -0.04 0.03 0.07 0.29 0.11 0.02 -0.00 0.00 0.02 0.01 0.02 -0.33 0.06 -0.05 0.00 0.01 -0.00 -0.01 -0.09 0.03 -0.01 0.01 0.00 0.01 0.02 -0.03 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 0.01 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 -0.03 0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.02 -0.06 -0.03 0.01 0.15 0.64 0.24 -0.04 0.01 -0.00 -0.03 -0.03 -0.04 0.67 -0.12 0.11 -0.00 -0.01 0.00 0.01 0.14 -0.05 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.08 0.03 -0.01 -0.00 0.01 0.00 0.02 -0.02 -0.05 0.00 -0.04 -0.00 0.01 -0.00 0.00 0.01 0.03 0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.00 -0.16 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.22 -0.11 0.42 -0.00 0.00 -0.00 0.08 -0.01 0.08 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.03 0.02 0.25 0.06 -0.05 -0.12 -0.51 -0.19 -0.03 0.01 -0.00 -0.03 -0.03 -0.04 0.55 -0.10 0.09 -0.00 -0.00 0.00 0.00 0.08 -0.03 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.02 -0.00 -0.00 -0.05 0.16 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.10 -0.01 0.09 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 0.09 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 0.02 -0.09 -0.01 0.00 -0.01 0.11 -0.02 0.12 -0.01 0.00 -0.01 -0.02 0.00 0.01 -0.06 -0.02 0.01 0.87 0.17 -0.21 0.02 0.19 0.08 0.01 -0.00 0.00 0.01 0.01 0.01 -0.14 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.04 0.13 0.04 0.03 -0.00 -0.03 -0.00 0.00 -0.00 -0.56 0.04 -0.47 -0.00 -0.04 0.01 -0.03 -0.04 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.63 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.04 0.00 -0.00 0.01 -0.08 0.01 -0.09 0.03 -0.00 0.03 0.08 -0.01 -0.03 -0.00 0.00 0.00 0.05 0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.03 -0.10 -0.03 0.03 -0.00 -0.02 -0.01 0.02 -0.01 0.47 -0.03 0.40 0.00 -0.04 0.01 -0.01 -0.04 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.70 -0.03 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.12 -0.06 0.22 0.00 -0.00 0.01 -0.08 0.02 -0.09 -0.03 0.00 -0.03 -0.07 0.01 0.03 0.00 0.00 0.00 -0.06 -0.01 0.02 -0.01 -0.06 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -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 0.01 -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 -0.01 -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 -0.02 -0.03 -0.04 -0.01 0.00 -0.00 -0.05 0.03 0.02 -0.02 -0.04 0.03 0.80 -0.49 -0.33 -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 -0.37 0.84 -0.32 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.07 -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 -0.05 0.02 0.05 -0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 0.01 -0.05 -0.11 -0.12 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.13 -0.08 -0.07 0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.03 -0.01 0.01 -0.00 0.02 -0.00 -0.01 -0.01 0.05 0.08 0.20 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 -0.01 -0.02 -0.04 0.04 -0.05 -0.01 -0.03 -0.01 0.00 0.01 0.19 -0.01 -0.12 -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 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.31 0.65 -0.58 0.01 0.00 0.00 -0.09 -0.06 -0.05 -0.00 0.01 0.01 0.00 0.00 -0.00 0.01 -0.02 0.01 0.05 -0.00 0.08 -0.00 -0.00 -0.01 0.03 0.05 0.12 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.01 -0.05 0.00 0.03 0.79 -0.05 -0.50 -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 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 -0.20 0.18 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.14 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 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 -0.01 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 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.04 -0.04 0.31 0.62 0.69 0.07 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.04 -0.02 -0.02 0.01 0.01 -0.01 -0.03 -0.02 -0.02 0.56 0.35 0.30 -0.03 0.04 0.01 0.00 -0.00 -0.00 -0.02 0.05 -0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 0.16 0.24 0.61 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.02 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.03 0.02 0.02 -0.50 -0.31 -0.27 0.03 -0.04 -0.01 0.00 -0.00 -0.00 -0.02 0.05 -0.02 -0.02 0.00 -0.03 -0.01 -0.02 -0.04 0.16 0.24 0.61 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.20 0.01 0.13 -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 0.01 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 -0.07 -0.16 0.14 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 1870.73651 3250.85304 3801.54812 0.99997 0.00776 -0.00122 -0.00776 0.99996 0.0051 0.00125 -0.0051 0.99999 asymmetric 1 0.04630 0.02664 0.02278 0.96472 0.55516 0.47474 611229.8 40.50 52.13 69.93 88.52 100.96 108.90 126.02 151.61 167.28 243.39 258.95 273.48 290.70 297.25 302.01 330.68 335.80 348.76 363.63 376.00 393.09 415.87 417.19 443.24 443.87 463.22 477.53 518.84 565.63 606.50 615.46 642.01 692.37 756.16 764.31 837.91 906.06 998.81 1019.39 1050.23 1068.27 1090.56 1163.91 1184.64 1233.13 1259.58 1358.82 1544.93 1937.23 2291.18 2298.52 2313.50 2317.18 2324.80 2334.40 2344.33 2392.78 2438.38 2550.71 3416.15 3688.36 4324.28 4694.11 4792.19 4864.76 4883.67 4913.39 4987.50 5006.67 5015.09 5079.20 5493.80 5504.25 5508.69 5510.52 5511.44 5516.15 5516.86 0.232805 0.254981 0.255925 0.182990 -688.538233 -688.516058 -688.515113 -688.588048 160.003 75.803 153.505 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 31.514 158.226 69.842 80.814 1 0.593 1.984 5.956 2 0.594 1.982 5.455 3 0.595 1.978 4.873 4 0.597 1.973 4.408 5 0.598 1.968 4.149 6 0.599 1.965 4.000 7 0.601 1.958 3.713 8 0.605 1.945 3.352 9 0.608 1.936 3.162 10 0.625 1.880 2.445 11 0.629 1.867 2.329 12 0.633 1.854 2.227 13 0.639 1.837 2.114 14 0.641 1.830 2.074 15 0.642 1.826 2.044 16 0.652 1.795 1.880 17 0.654 1.790 1.853 18 0.659 1.775 1.785 19 0.664 1.758 1.711 20 0.669 1.744 1.653 21 0.676 1.723 1.576 22 0.686 1.694 1.480 23 0.686 1.692 1.474 24 0.698 1.658 1.373 25 0.698 1.658 1.370 26 0.707 1.631 1.300 27 0.714 1.612 1.251 28 0.735 1.553 1.119 29 0.760 1.485 0.988 30 0.784 1.423 0.887 31 0.789 1.410 0.866 32 0.805 1.369 0.807 33 0.838 1.292 0.707 34 0.881 1.193 0.597 35 0.886 1.181 0.584 36 0.939 1.069 0.481 0.676798e-84 -84.169541 -193.807531 0.819013e+23 22.913291 52.759802 0.480266e-98 -98.318518 -226.386755 1 0.735560e+01 0.866618 1.995462 2 0.571254e+01 0.756829 1.742663 3 0.425356e+01 0.628753 1.447757 4 0.335574e+01 0.525788 1.210672 5 0.293916e+01 0.468223 1.078123 6 0.272274e+01 0.435006 1.001638 7 0.234846e+01 0.370783 0.853759 8 0.194548e+01 0.289026 0.665507 9 0.175917e+01 0.245307 0.564839 10 0.119164e+01 0.076144 0.175328 11 0.111598e+01 0.047658 0.109737 12 0.105292e+01 0.022396 0.051570 13 0.986110e+00 -0.006075 -0.013987 14 0.962660e+00 -0.016527 -0.038055 15 0.946247e+00 -0.023995 -0.055252 16 0.857011e+00 -0.067014 -0.154305 17 0.842629e+00 -0.074364 -0.171229 18 0.808021e+00 -0.092577 -0.213167 19 0.771238e+00 -0.112811 -0.259758 20 0.742738e+00 -0.129165 -0.297412 21 0.706209e+00 -0.151067 -0.347845 22 0.661947e+00 -0.179177 -0.412570 23 0.659534e+00 -0.180763 -0.416221 24 0.614495e+00 -0.211482 -0.486954 25 0.613456e+00 -0.212216 -0.488646 26 0.583201e+00 -0.234181 -0.539223 27 0.562304e+00 -0.250029 -0.575712 28 0.508063e+00 -0.294082 -0.677149 29 0.455638e+00 -0.341380 -0.786057 30 0.416050e+00 -0.380854 -0.876949 31 0.408031e+00 -0.389307 -0.896412 32 0.385489e+00 -0.413988 -0.953243 33 0.347183e+00 -0.459442 -1.057903 34 0.305562e+00 -0.514901 -1.185604 35 0.300715e+00 -0.521844 -1.201591 36 0.261031e+00 -0.583308 -1.343117 0.581184e+09 8.764314 20.180578 1 0.787258e+01 0.896117 2.063385 2 0.623438e+01 0.794793 1.830079 3 0.478285e+01 0.679687 1.565037 4 0.389278e+01 0.590260 1.359125 5 0.348138e+01 0.541752 1.247430 6 0.326827e+01 0.514318 1.184260 7 0.290109e+01 0.462562 1.065088 8 0.250870e+01 0.399449 0.919765 9 0.232884e+01 0.367140 0.845371 10 0.179228e+01 0.253407 0.583491 11 0.172287e+01 0.236254 0.543994 12 0.166561e+01 0.221573 0.510191 13 0.160563e+01 0.205645 0.473515 14 0.158476e+01 0.199965 0.460436 15 0.157023e+01 0.195962 0.451220 16 0.149220e+01 0.173828 0.400254 17 0.147981e+01 0.170205 0.391912 18 0.145021e+01 0.161431 0.371708 19 0.141913e+01 0.152024 0.350047 20 0.139535e+01 0.144684 0.333148 21 0.136529e+01 0.135226 0.311368 22 0.132956e+01 0.123709 0.284850 23 0.132764e+01 0.123080 0.283402 24 0.129221e+01 0.111335 0.256358 25 0.129141e+01 0.111064 0.255734 26 0.126820e+01 0.103186 0.237595 27 0.125245e+01 0.097762 0.225104 28 0.121283e+01 0.083800 0.192957 29 0.117647e+01 0.070579 0.162515 30 0.115046e+01 0.060871 0.140162 31 0.114536e+01 0.058942 0.135719 32 0.113135e+01 0.053597 0.123411 33 0.110872e+01 0.044821 0.103203 34 0.108598e+01 0.035820 0.082479 35 0.108346e+01 0.034814 0.080163 36 0.106404e+01 0.026957 0.062070 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.172120e+07 6.235831 14.358531 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5360 -0.5817 6.6375 8.0604 -24.3834 -38.7178 -53.9805 6.5536 -1.6909 2.3409 14.6439 0.3094 -14.9533 6.5536 -1.6909 2.3409 -45.1961 12.0752 49.7015 -0.5310 -31.8483 21.8691 -29.0132 6.5146 23.7787 4.2660 -1018.2355 -672.7221 -438.6061 -45.7750 32.9359 86.9193 -36.7174 -23.2526 5.4278 -291.1042 -337.1453 -151.9718 101.7603 -0.5313 24.8708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7710385 5.459E-10 1.338E-5 0.2328051 0.254981 -688.5160576 -688.5151134 -688.5880484 -4.3541637,-6.9097462,11.2639099,5.7812606,-3.7179023,-2.3253338 C01 [X(H19O9)] -2.7091441 0.964176 1.3369579 -1.1102578 0.0011194 -0.069609 -0.0281822 -1.0253835 -0.0892839 -0.03346 -0.0593504 -0.9392324 0.3945962 -0.0473351 0.0432925 -0.023775 0.3630429 0.0736652 -0.0010721 0.0306711 0.3501456 0.8403744 0.1986105 0.2680196 0.1901798 0.478832 0.1637046 0.2851239 0.1838756 0.5111218 1.0819425 0.0467331 -0.4911619 0.0153635 0.3791887 0.0296234 -0.483476 0.006116 0.7077388 0.3278017 -0.0781357 0.0037737 -0.025293 0.3687547 -0.0090353 0.024122 0.0072403 0.4106836 0.337073 0.0584529 -0.0078121 0.0502312 0.7560203 -0.2432544 0.0010633 -0.2412688 0.596194 -0.9412624 -0.0475391 0.0558899 -0.0740744 -0.9408261 -0.0547256 0.023318 -0.0223914 -1.0625896 0.3932807 0.0289253 -0.0183557 0.0729418 0.3171749 0.0074079 -0.0039609 -0.025537 0.4090175 -0.9087382 0.0849646 0.2207634 0.0722331 -1.3816821 0.2414111 0.2295298 0.2581964 -1.3201335 0.4135439 -0.1205675 0.0270676 -0.0848697 1.7245252 -0.0536625 0.0264368 -0.0299496 0.3499903 0.5255075 0.1820942 0.1986296 0.1769004 0.4496616 0.1702577 0.2069268 0.1863837 0.691813 0.3688818 -0.003134 0.0559224 0.0124256 0.564263 -0.4759911 0.0322503 -0.4884679 1.5461192 -0.9663809 0.119759 0.0182749 0.1177985 -0.8874616 0.0245822 0.0202221 0.0297289 -1.1712523 0.6580953 -0.2564918 -0.2136946 -0.3054835 0.551345 0.1835764 -0.2133195 0.1513151 0.5626119 -1.1329698 -0.0291302 0.0519175 -0.0546939 -1.081703 0.0509966 0.0217763 0.0711967 -0.8831011 0.4387817 -0.1244524 0.0691071 -0.1171191 0.9698659 -0.2089127 0.060068 -0.1931381 0.3813492 -0.8332942 -0.1806228 -0.1744034 -0.1985353 -0.9976836 0.0658816 -0.155908 0.0398502 -0.9701449 0.3035593 0.0305625 0.0522899 0.0688123 0.4003005 -0.0023401 0.0135993 0.0164353 0.3982977 -0.8779621 0.0047012 -0.0427479 0.02087 -1.3562046 0.0008231 -0.0250719 0.0135673 -1.1368911 0.5454209 0.0053908 -0.2408038 0.0052253 0.4095208 -0.0461538 -0.2875195 -0.0601402 0.7658021 0.6103774 0.0370169 0.2942381 0.0380057 0.4180258 0.0862116 0.318761 0.0945121 0.7476298 -0.6874838 -0.0719965 0.1200685 -0.065537 -1.1461822 -0.0261872 0.0922558 -0.0375974 -1.06688 0.3048368 -0.0160389 -0.0697443 -0.0462175 0.4001731 -0.003717 -0.0267493 0.0212046 0.3989462 0.4194796 0.093595 -0.179246 0.115323 0.6416949 -0.2820842 -0.1882407 -0.290628 0.7251667 -0.6952872 -0.0285265 -0.1684994 -0.0658075 -1.1058128 0.026828 -0.1658064 0.0137692 -1.3050027 0.4205663 0.143545 0.1564283 0.1360021 0.8941766 0.3751374 0.1387704 0.3543238 0.6341332 0.3553711 -0.0302754 0.0310312 0.0033523 0.4234611 -0.0336004 0.0607384 -0.0011182 0.3473977 0.4141462 -0.0012243 0.0093639 -0.0060763 0.4129127 0.0288411 0.029622 -0.0287995 0.3210693 92.2930287|1.8137659|98.092342|-0.4857463|-1.579929|99.1837649 0.000015213 0.000001747 -0.000011928 -0.000003872 0.000011859 0.000002254 0.000017677 0.000023726 0.000008046 0.000016953 0.000003718 -0.000014632 0.000005171 0.000004009 -0.000003499 0.000013452 0.000005381 0.000007430 -0.000011165 0.000008645 0.000004902 0.000003018 -0.000012847 -0.000010952 -0.000010816 -0.000011586 0.000012661 0.000002703 0.000013909 0.000008841 -0.000004606 -0.000010356 -0.000020329 -0.000008067 0.000011147 -0.000019154 0.000005545 -0.000017329 -0.000011092 0.000021259 -0.000002955 0.000008606 -0.000021021 0.000001431 0.000020520 -0.000002313 -0.000001149 0.000002262 -0.000018800 -0.000032536 -0.000005837 -0.000000584 -0.000002828 -0.000007804 0.000009732 0.000041947 0.000003133 -0.000043386 -0.000026370 -0.000002015 0.000008692 -0.000001411 0.000015871 0.000015743 0.000016897 0.000003780 0.000005173 -0.000006607 0.000001283 0.000001146 -0.000006968 0.000009226 0.000002533 0.000014846 0.000015039 -0.000002447 -0.000026537 -0.000010574 -0.000004904 0.000000712 0.000001404 -0.000012029 -0.000000497 -0.000007443 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:-.0147,-1.1547,2.6426;.1627,-1.4686,3.5377;-.7845,-1.6729,2.307;.7184,1.6379,.9771;-.4103,-2.2426,-1.7299;-2.2889,-1.5464,.8159;-2.0855,-.0226,-.1619;-2.8101,.4335,-.6071;1.5922,1.5387,.4847;1.7355,.5116,.4444;-1.6981,.6154,.4733;1.4844,1.9002,-.4748;-.0997,-1.3539,-1.5153;-.8599,-.8971,-1.0883;-.658,1.3558,1.7836;-.4588,.5234,2.2742;-2.1387,-2.3282,1.3876;-2.9286,-2.3985,1.9377;1.7499,-.9957,.4995;1.2207,-1.1632,1.3099;1.1448,-1.238,-.2378;.9101,.2965,-3.4625;.2253,.4665,-4.1211;.5098,-.3428,-2.8312;1.3188,2.4472,-1.8765;1.184,1.691,-2.5033;2.1299,2.887,-2.1623;-.9651,1.9999,2.4343; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0147,-1.1547,2.6426;.1627,-1.4686,3.5377;-.7845,-1.6729,2.307;.7184,1.6379,.9771;-.4103,-2.2426,-1.7299;-2.2889,-1.5464,.8159;-2.0855,-.0226,-.1619;-2.8101,.4335,-.6071;1.5922,1.5387,.4847;1.7355,.5116,.4444;-1.6981,.6154,.4733;1.4844,1.9002,-.4748;-.0997,-1.3539,-1.5153;-.8599,-.8971,-1.0883;-.658,1.3558,1.7836;-.4588,.5234,2.2742;-2.1387,-2.3282,1.3876;-2.9286,-2.3985,1.9377;1.7499,-.9957,.4995;1.2207,-1.1632,1.3099;1.1448,-1.238,-.2377;.9101,.2965,-3.4625;.2253,.4665,-4.1211;.5098,-.3428,-2.8312;1.3188,2.4472,-1.8765;1.184,1.691,-2.5033;2.1299,2.887,-2.1623;-.9651,1.9998,2.4343; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 620.7817355893 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) -0.0265906713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965033 0.000000 0.986811 1.566405 0.000000 3.333122 4.063956 3.871537 0.000000 4.523099 5.354912 4.094022 4.864182 0.000000 2.943132 3.663940 2.121896 4.382843 3.239582 0.000000 3.665377 4.564262 3.242149 3.452050 3.192663 1.821898 0.000000 4.571281 5.443751 4.126935 4.050956 3.765821 2.493282 0.965001 0.000000 3.806910 4.517509 4.391318 1.007825 4.817968 4.968882 4.047350 4.668296 0.000000 3.266730 3.995427 3.819905 1.608334 4.113088 4.535258 3.905471 4.666203 1.037840 0.000000 3.266913 4.146818 3.071369 2.671860 3.831498 2.267055 0.980111 1.560992 3.417356 3.435227 0.000000 4.614969 5.403368 5.064957 1.662470 4.725238 5.270916 4.066863 4.539947 1.031070 1.684108 3.560615 0.000000 4.163514 5.061135 3.896239 3.979015 0.965542 3.203741 2.747217 3.371323 3.902563 3.269335 3.222929 3.765807 0.000000 3.834055 4.772018 3.483600 3.630881 1.556949 2.467696 1.767776 2.409460 3.797395 3.327075 2.329964 3.700947 0.984285 0.000000 2.730284 3.424604 3.076224 1.620049 5.035322 3.466793 2.778970 3.346171 2.604577 2.869665 1.829423 3.160217 4.305461 3.655694 0.000000 1.774523 2.439408 2.220571 2.076159 4.866837 3.124059 2.979774 3.719971 2.905096 2.857145 2.188063 3.637188 4.244270 3.672228 0.986584 0.000000 2.731926 3.264685 1.763078 4.905258 3.565655 0.980138 2.778420 3.472262 5.448632 4.895250 3.113636 5.871562 3.678847 3.132682 3.990112 3.426312 0.000000 3.245765 3.602904 2.293492 5.524184 4.451744 1.547275 3.280941 3.809304 6.168531 5.696745 3.569684 6.616256 4.584502 3.961190 4.390279 3.840696 0.965153 0.000000 2.780600 3.460283 3.185726 2.868467 3.345352 4.088401 4.011814 4.905157 2.539388 1.508411 3.805900 3.066958 2.758430 3.056429 3.602334 3.214936 4.205434 5.091675 0.000000 1.817208 2.485120 2.296718 2.865153 3.614646 3.564828 3.794478 4.740391 2.849403 1.954225 3.518871 3.555162 3.124382 3.186052 3.177959 2.568125 3.556549 4.374622 0.982259 0.000000 3.106052 3.907919 3.222904 3.150982 2.377822 3.604920 3.452214 4.309471 2.903858 1.968603 3.467367 3.165436 1.787313 2.204178 3.750206 3.461826 3.822563 4.761573 0.984066 1.551315 0.000000 6.342896 7.257853 6.327447 4.641783 3.345444 5.650986 4.468634 4.691647 4.193911 3.998886 4.732249 3.439137 2.744959 3.192805 5.576926 5.902111 6.301387 7.152695 4.251147 5.000249 3.578899 0.000000 6.959409 7.899769 6.849635 5.254293 3.668949 5.894661 4.610240 4.643638 4.922604 4.809013 4.982992 4.115363 3.195276 3.497880 6.036287 6.432094 6.614041 7.407154 5.080621 5.756972 4.339527 0.965216 0.000000 5.558479 6.476987 5.463126 4.297719 2.380907 4.752127 3.736741 4.070775 3.963255 3.600284 4.088111 3.396106 1.767905 2.284973 5.054273 5.268231 5.362403 6.228333 3.613583 4.281051 2.816170 0.983533 1.549107 0.000000 5.930750 6.781132 6.237060 3.026309 5.000585 6.017731 4.541925 4.765918 2.544700 3.050687 4.240123 1.513680 4.073251 4.068487 4.300592 4.908094 6.738963 7.488034 4.205367 4.816401 4.036933 2.703376 3.187091 3.057848 0.000000 6.001202 6.893449 6.191079 3.511807 4.314279 5.792928 4.371229 4.596631 3.019626 3.222413 4.280530 2.061207 3.448972 3.588563 4.677863 5.185221 6.506407 7.304829 4.068853 4.763201 3.703158 1.714582 2.244070 2.167592 0.991440 0.000000 6.634882 7.438530 7.018657 3.661813 5.740417 6.931835 5.498835 5.730779 3.018960 3.548675 5.173039 2.058656 4.834789 4.940843 5.068287 5.654313 7.617203 8.386694 4.722848 5.411747 4.657274 3.144702 3.650092 3.674754 0.965928 1.562523 0.000000 3.301189 3.810450 3.679399 2.255823 5.970504 4.116696 3.476507 3.886777 3.248572 3.669862 2.509912 3.804406 5.253210 4.562053 0.965685 1.569038 4.604848 4.842284 4.482008 4.005864 4.698470 6.417941 6.836835 5.948914 4.898929 5.393871 5.612109 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5785,-.9594,-.8688;-3.3332,-1.4113,-1.2658;-2.8998,-.0738,-.5753;.3131,-1.9828,.4354;.1095,2.6775,-.9429;-2.3606,1.4736,.7728;-.8168,1.0479,1.6415;-.5852,1.3722,2.5204;1.0332,-2.0029,-.2694;.6549,-1.3985,-1.0235;-.8402,.0698,1.6986;1.8902,-1.5713,.1081;.4911,1.8441,-.6394;.0362,1.6302,.2068;-1.0468,-1.6962,1.2679;-1.7193,-1.5762,.5561;-3.0939,1.5325,.1252;-3.8994,1.5842,.6544;-.075,-.4956,-1.9864;-1.01,-.6661,-1.7382;.1127,.3978,-1.619;3.1961,1.5902,-.2482;3.4779,2.2114,.4347;2.2389,1.7708,-.3842;3.147,-.9492,.6777;3.2214,-.0164,.3501;3.9286,-1.4097,.346;-1.387,-2.3742,1.8655; 0.9647223 0.5551593 0.4747385 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771038522518 -688.771038523 1 6.863581679832e+02 -2.855348951834e+03 8.594529879845e+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. PT87S Tue Aug 1 12:50:43 2023 -19.17544 -19.14443 -19.13869 -19.13692 -19.13631 -19.13499 -19.12918 -19.12890 -19.12778 -1.08071 -1.03833 -1.03177 -1.02665 -1.02480 -1.02204 -1.01206 -1.00752 -1.00681 -0.58135 -0.56609 -0.56068 -0.54919 -0.54493 -0.54394 -0.54095 -0.53647 -0.53381 -0.53131 -0.44909 -0.43827 -0.43176 -0.42189 -0.40794 -0.40412 -0.39663 -0.39201 -0.38071 -0.34762 -0.33934 -0.33664 -0.33560 -0.33254 -0.33159 -0.32803 -0.32662 -0.00021 0.03041 0.04294 0.05081 0.06426 0.07307 0.08144 0.09350 0.10695 0.10857 0.11990 0.13038 0.13233 0.14087 0.14613 0.14864 0.15508 0.15884 0.16594 0.17252 0.17901 0.18833 0.18973 0.19497 0.19764 0.21118 0.21660 0.22183 0.22757 0.23345 0.24703 0.24919 0.25239 0.25711 0.26632 0.26661 0.27183 0.27892 0.28306 0.28412 0.28870 0.29864 0.30166 0.30779 0.31996 0.33511 0.34789 0.35487 0.37758 0.39054 0.43662 0.44400 0.45860 0.46653 0.47439 0.49891 0.50239 0.51030 0.52032 0.53004 0.54283 0.55458 0.57380 0.57764 0.58542 0.59257 0.59805 0.60679 0.61622 0.62488 0.65155 0.66202 0.66417 0.68006 0.89970 0.92149 0.93764 0.94592 0.95748 0.96869 0.97121 0.98403 0.99771 1.00135 1.01011 1.02746 1.03558 1.04417 1.05705 1.06319 1.06503 1.07010 1.08247 1.09290 1.09567 1.10931 1.11898 1.12785 1.13496 1.14674 1.15885 1.19948 1.23793 1.24498 1.26036 1.26869 1.27171 1.28294 1.30517 1.31456 1.31885 1.32804 1.33740 1.35307 1.36938 1.37900 1.38403 1.39581 1.40730 1.42629 1.44474 1.46194 1.46529 1.49511 1.50894 1.53778 1.54971 1.56886 1.58145 1.58909 1.60148 1.61160 1.62344 1.63124 1.64772 1.67145 1.68126 1.70280 1.71118 1.73307 1.77121 1.77758 1.78412 1.81275 1.83879 1.88499 1.89015 2.00781 2.02209 2.02525 2.03368 2.04154 2.04512 2.05763 2.13611 2.20583 2.22875 2.25435 2.29114 2.30389 2.31107 2.33456 2.34973 2.37355 2.39334 2.43937 2.48156 2.54759 2.55838 2.56320 2.58504 2.59475 2.60560 2.63874 2.67984 2.69530 2.71877 2.72124 2.72823 2.73118 2.74732 2.78852 2.81766 2.83250 2.89399 2.90226 3.06239 3.08103 3.09380 3.10189 3.10392 3.10743 3.11698 3.11793 3.13954 3.14145 3.15397 3.16848 3.17757 3.18109 3.19152 3.20694 3.26072 3.28247 3.28737 3.30022 3.30510 3.32295 3.32865 3.33711 3.34346 3.37477 3.49970 3.64927 3.68108 3.69788 3.70441 3.71591 3.72352 3.73150 3.75118 3.86018 3.88182 3.89789 3.90585 3.91126 3.91423 3.91964 3.92711 3.94276 3.96514 4.96124 4.98767 4.99416 5.00358 5.00652 5.03517 5.04825 5.07703 5.14525 5.36566 5.38028 5.39391 5.41509 5.43494 5.45632 5.47598 5.48682 5.63287 5.63853 5.64767 5.65334 5.65912 5.67267 5.68047 5.69480 5.70567 5.76916 49.85602 49.87148 49.87681 49.90465 49.91177 49.92169 49.93192 49.93627 49.97546 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 -0.747659 0.360976 0.406417 0.447174 0.330622 0.397003 -0.706853 0.356015 -0.640060 0.464255 0.362681 0.532282 -0.719689 0.403175 -0.685799 0.378406 -0.721636 0.328054 -0.731737 0.385297 0.398739 -0.752415 0.325212 0.430256 -0.767085 0.458925 0.337007 0.370436 1.00000 -4.5360 -0.5817 6.6375 8.0604 -24.3834 -38.7178 -53.9805 6.5536 -1.6909 2.3409 14.6439 0.3094 -14.9533 6.5536 -1.6909 2.3409 -45.1961 12.0752 49.7015 -0.5310 -31.8483 21.8691 -29.0132 6.5146 23.7787 4.2660 -1018.2356 -672.7221 -438.6061 -45.7750 32.9359 86.9193 -36.7174 -23.2526 5.4278 -291.1042 -337.1453 -151.9718 101.7603 -0.5313 24.8708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF24 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7710385 RMSD=6.606e-10 Dipole=-2.7091443,0.964176,1.3369579 Quadrupole=-4.3541642,-6.9097453,11.2639095,5.7812599,-3.7179018,-2.325334 PG=C01 [X(H19O9)] 0 -0.0146877775 -1.1546904265 2.6425555883 0 0.1626828053 -1.4685893119 3.5377067295 0 -0.784517388 -1.6729057903 2.3069785727 0 0.7184122887 1.6379086799 0.9771258458 0 -0.4102817375 -2.2425956591 -1.7299031318 0 -2.2888698346 -1.5463603274 0.8158879196 0 -2.0854816656 -0.0226176082 -0.1619426833 0 -2.8100559235 0.4335445438 -0.6070656598 0 1.5921608902 1.5387215069 0.484747479 0 1.7354674688 0.5116155068 0.4443953879 0 -1.6980709861 0.6153765987 0.4732688193 0 1.484422607 1.9002060549 -0.4748497913 0 -0.0997188718 -1.3539018704 -1.5153203363 0 -0.8598628974 -0.8971151887 -1.0883033378 0 -0.6580471441 1.3558229049 1.7835664828 0 -0.4588184257 0.5234055744 2.2742173213 0 -2.1387257124 -2.3281725752 1.387636797 0 -2.9286322609 -2.3985373816 1.9377420833 0 1.7499075817 -0.9957194414 0.4995049149 0 1.2207058346 -1.1631745726 1.3098986436 0 1.1448186023 -1.2380158402 -0.2377503961 0 0.9100870164 0.2964700774 -3.4624636001 0 0.2253356926 0.4664977367 -4.1211351537 0 0.5098149119 -0.3428065644 -2.8312393819 0 1.3188168432 2.447242792 -1.8764749025 0 1.1839581487 1.6910147371 -2.5032812945 0 2.1299388549 2.8869911138 -2.1623421896 0 -0.9651368027 1.9998504022 2.4343145103 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0147,-1.1547,2.6426;.1627,-1.4686,3.5377;-.7845,-1.6729,2.307;.7184,1.6379,.9771;-.4103,-2.2426,-1.7299;-2.2889,-1.5464,.8159;-2.0855,-.0226,-.1619;-2.8101,.4335,-.6071;1.5922,1.5387,.4847;1.7355,.5116,.4444;-1.6981,.6154,.4733;1.4844,1.9002,-.4748;-.0997,-1.3539,-1.5153;-.8599,-.8971,-1.0883;-.658,1.3558,1.7836;-.4588,.5234,2.2742;-2.1387,-2.3282,1.3876;-2.9286,-2.3985,1.9377;1.7499,-.9957,.4995;1.2207,-1.1632,1.3099;1.1448,-1.238,-.2377;.9101,.2965,-3.4625;.2253,.4665,-4.1211;.5098,-.3428,-2.8312;1.3188,2.4472,-1.8765;1.184,1.691,-2.5033;2.1299,2.887,-2.1623;-.9651,1.9998,2.4343; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 620.7817355893 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) -0.0265906713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965033 0.000000 0.986811 1.566405 0.000000 3.333122 4.063956 3.871537 0.000000 4.523099 5.354912 4.094022 4.864182 0.000000 2.943132 3.663940 2.121896 4.382843 3.239582 0.000000 3.665377 4.564262 3.242149 3.452050 3.192663 1.821898 0.000000 4.571281 5.443751 4.126935 4.050956 3.765821 2.493282 0.965001 0.000000 3.806910 4.517509 4.391318 1.007825 4.817968 4.968882 4.047350 4.668296 0.000000 3.266730 3.995427 3.819905 1.608334 4.113088 4.535258 3.905471 4.666203 1.037840 0.000000 3.266913 4.146818 3.071369 2.671860 3.831498 2.267055 0.980111 1.560992 3.417356 3.435227 0.000000 4.614969 5.403368 5.064957 1.662470 4.725238 5.270916 4.066863 4.539947 1.031070 1.684108 3.560615 0.000000 4.163514 5.061135 3.896239 3.979015 0.965542 3.203741 2.747217 3.371323 3.902563 3.269335 3.222929 3.765807 0.000000 3.834055 4.772018 3.483600 3.630881 1.556949 2.467696 1.767776 2.409460 3.797395 3.327075 2.329964 3.700947 0.984285 0.000000 2.730284 3.424604 3.076224 1.620049 5.035322 3.466793 2.778970 3.346171 2.604577 2.869665 1.829423 3.160217 4.305461 3.655694 0.000000 1.774523 2.439408 2.220571 2.076159 4.866837 3.124059 2.979774 3.719971 2.905096 2.857145 2.188063 3.637188 4.244270 3.672228 0.986584 0.000000 2.731926 3.264685 1.763078 4.905258 3.565655 0.980138 2.778420 3.472262 5.448632 4.895250 3.113636 5.871562 3.678847 3.132682 3.990112 3.426312 0.000000 3.245765 3.602904 2.293492 5.524184 4.451744 1.547275 3.280941 3.809304 6.168531 5.696745 3.569684 6.616256 4.584502 3.961190 4.390279 3.840696 0.965153 0.000000 2.780600 3.460283 3.185726 2.868467 3.345352 4.088401 4.011814 4.905157 2.539388 1.508411 3.805900 3.066958 2.758430 3.056429 3.602334 3.214936 4.205434 5.091675 0.000000 1.817208 2.485120 2.296718 2.865153 3.614646 3.564828 3.794478 4.740391 2.849403 1.954225 3.518871 3.555162 3.124382 3.186052 3.177959 2.568125 3.556549 4.374622 0.982259 0.000000 3.106052 3.907919 3.222904 3.150982 2.377822 3.604920 3.452214 4.309471 2.903858 1.968603 3.467367 3.165436 1.787313 2.204178 3.750206 3.461826 3.822563 4.761573 0.984066 1.551315 0.000000 6.342896 7.257853 6.327447 4.641783 3.345444 5.650986 4.468634 4.691647 4.193911 3.998886 4.732249 3.439137 2.744959 3.192805 5.576926 5.902111 6.301387 7.152695 4.251147 5.000249 3.578899 0.000000 6.959409 7.899769 6.849635 5.254293 3.668949 5.894661 4.610240 4.643638 4.922604 4.809013 4.982992 4.115363 3.195276 3.497880 6.036287 6.432094 6.614041 7.407154 5.080621 5.756972 4.339527 0.965216 0.000000 5.558479 6.476987 5.463126 4.297719 2.380907 4.752127 3.736741 4.070775 3.963255 3.600284 4.088111 3.396106 1.767905 2.284973 5.054273 5.268231 5.362403 6.228333 3.613583 4.281051 2.816170 0.983533 1.549107 0.000000 5.930750 6.781132 6.237060 3.026309 5.000585 6.017731 4.541925 4.765918 2.544700 3.050687 4.240123 1.513680 4.073251 4.068487 4.300592 4.908094 6.738963 7.488034 4.205367 4.816401 4.036933 2.703376 3.187091 3.057848 0.000000 6.001202 6.893449 6.191079 3.511807 4.314279 5.792928 4.371229 4.596631 3.019626 3.222413 4.280530 2.061207 3.448972 3.588563 4.677863 5.185221 6.506407 7.304829 4.068853 4.763201 3.703158 1.714582 2.244070 2.167592 0.991440 0.000000 6.634882 7.438530 7.018657 3.661813 5.740417 6.931835 5.498835 5.730779 3.018960 3.548675 5.173039 2.058656 4.834789 4.940843 5.068287 5.654313 7.617203 8.386694 4.722848 5.411747 4.657274 3.144702 3.650092 3.674754 0.965928 1.562523 0.000000 3.301189 3.810450 3.679399 2.255823 5.970504 4.116696 3.476507 3.886777 3.248572 3.669862 2.509912 3.804406 5.253210 4.562053 0.965685 1.569038 4.604848 4.842284 4.482008 4.005864 4.698470 6.417941 6.836835 5.948914 4.898929 5.393871 5.612109 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5785,-.9594,-.8688;-3.3332,-1.4113,-1.2658;-2.8998,-.0738,-.5753;.3131,-1.9828,.4354;.1095,2.6775,-.9429;-2.3606,1.4736,.7728;-.8168,1.0479,1.6415;-.5852,1.3722,2.5204;1.0332,-2.0029,-.2694;.6549,-1.3985,-1.0235;-.8402,.0698,1.6986;1.8902,-1.5713,.1081;.4911,1.8441,-.6394;.0362,1.6302,.2068;-1.0468,-1.6962,1.2679;-1.7193,-1.5762,.5561;-3.0939,1.5325,.1252;-3.8994,1.5842,.6544;-.075,-.4956,-1.9864;-1.01,-.6661,-1.7382;.1127,.3978,-1.619;3.1961,1.5902,-.2482;3.4779,2.2114,.4347;2.2389,1.7708,-.3842;3.147,-.9492,.6777;3.2214,-.0164,.3501;3.9286,-1.4097,.346;-1.387,-2.3742,1.8655; 0.9647223 0.5551593 0.4747385 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771038522518 -688.771038523 1 6.863581679832e+02 -2.855348951834e+03 8.594529879845e+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. PT1470S Tue Aug 1 12:54:12 2023 -19.17544 -19.14443 -19.13869 -19.13692 -19.13631 -19.13499 -19.12918 -19.12890 -19.12778 -1.08071 -1.03833 -1.03177 -1.02665 -1.02480 -1.02204 -1.01206 -1.00752 -1.00681 -0.58135 -0.56609 -0.56068 -0.54919 -0.54493 -0.54394 -0.54095 -0.53647 -0.53381 -0.53131 -0.44909 -0.43827 -0.43176 -0.42189 -0.40794 -0.40412 -0.39663 -0.39201 -0.38071 -0.34762 -0.33934 -0.33664 -0.33560 -0.33254 -0.33159 -0.32803 -0.32662 -0.00021 0.03041 0.04294 0.05081 0.06426 0.07307 0.08144 0.09350 0.10695 0.10857 0.11990 0.13038 0.13233 0.14087 0.14613 0.14864 0.15508 0.15884 0.16594 0.17252 0.17901 0.18833 0.18973 0.19497 0.19764 0.21118 0.21660 0.22183 0.22757 0.23345 0.24703 0.24919 0.25239 0.25711 0.26632 0.26661 0.27183 0.27892 0.28306 0.28412 0.28870 0.29864 0.30166 0.30779 0.31996 0.33511 0.34789 0.35487 0.37758 0.39054 0.43662 0.44400 0.45860 0.46653 0.47439 0.49891 0.50239 0.51030 0.52032 0.53004 0.54283 0.55458 0.57380 0.57764 0.58542 0.59257 0.59805 0.60679 0.61622 0.62488 0.65155 0.66202 0.66417 0.68006 0.89970 0.92149 0.93764 0.94592 0.95748 0.96869 0.97121 0.98403 0.99771 1.00135 1.01011 1.02746 1.03558 1.04417 1.05705 1.06319 1.06503 1.07010 1.08247 1.09290 1.09567 1.10931 1.11898 1.12785 1.13496 1.14674 1.15885 1.19948 1.23793 1.24498 1.26036 1.26869 1.27171 1.28294 1.30517 1.31456 1.31885 1.32804 1.33740 1.35307 1.36938 1.37900 1.38403 1.39581 1.40730 1.42629 1.44474 1.46194 1.46529 1.49511 1.50894 1.53778 1.54971 1.56886 1.58145 1.58909 1.60148 1.61160 1.62344 1.63124 1.64772 1.67145 1.68126 1.70280 1.71118 1.73307 1.77121 1.77758 1.78412 1.81275 1.83879 1.88499 1.89015 2.00781 2.02209 2.02525 2.03368 2.04154 2.04512 2.05763 2.13611 2.20583 2.22875 2.25435 2.29114 2.30389 2.31107 2.33456 2.34973 2.37355 2.39334 2.43937 2.48156 2.54759 2.55838 2.56320 2.58504 2.59475 2.60560 2.63874 2.67984 2.69530 2.71877 2.72124 2.72823 2.73118 2.74732 2.78852 2.81766 2.83250 2.89399 2.90226 3.06239 3.08103 3.09380 3.10189 3.10392 3.10743 3.11698 3.11793 3.13954 3.14145 3.15397 3.16848 3.17757 3.18109 3.19152 3.20694 3.26072 3.28247 3.28737 3.30022 3.30510 3.32295 3.32865 3.33711 3.34346 3.37477 3.49970 3.64927 3.68108 3.69788 3.70441 3.71591 3.72352 3.73150 3.75118 3.86018 3.88182 3.89789 3.90585 3.91126 3.91423 3.91964 3.92711 3.94276 3.96514 4.96124 4.98767 4.99416 5.00358 5.00652 5.03517 5.04825 5.07703 5.14525 5.36566 5.38028 5.39391 5.41509 5.43494 5.45632 5.47598 5.48682 5.63287 5.63853 5.64767 5.65334 5.65912 5.67267 5.68047 5.69480 5.70567 5.76916 49.85602 49.87148 49.87681 49.90465 49.91177 49.92169 49.93192 49.93627 49.97546 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 -0.747659 0.360976 0.406417 0.447174 0.330622 0.397003 -0.706853 0.356015 -0.640060 0.464255 0.362681 0.532282 -0.719689 0.403175 -0.685799 0.378406 -0.721636 0.328054 -0.731737 0.385297 0.398739 -0.752415 0.325212 0.430256 -0.767085 0.458925 0.337007 0.370436 1.00000 -4.5360 -0.5817 6.6375 8.0604 -24.3834 -38.7178 -53.9805 6.5536 -1.6909 2.3409 14.6439 0.3094 -14.9533 6.5536 -1.6909 2.3409 -45.1961 12.0752 49.7015 -0.5310 -31.8483 21.8691 -29.0132 6.5146 23.7787 4.2660 -1018.2356 -672.7221 -438.6061 -45.7750 32.9359 86.9193 -36.7174 -23.2526 5.4278 -291.1042 -337.1453 -151.9718 101.7603 -0.5313 24.8708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF24 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7710385 RMSD=6.606e-10 Dipole=-2.7091443,0.964176,1.3369579 Quadrupole=-4.3541642,-6.9097453,11.2639095,5.7812599,-3.7179018,-2.325334 PG=C01 [X(H19O9)] 0 -0.0146877775 -1.1546904265 2.6425555883 0 0.1626828053 -1.4685893119 3.5377067295 0 -0.784517388 -1.6729057903 2.3069785727 0 0.7184122887 1.6379086799 0.9771258458 0 -0.4102817375 -2.2425956591 -1.7299031318 0 -2.2888698346 -1.5463603274 0.8158879196 0 -2.0854816656 -0.0226176082 -0.1619426833 0 -2.8100559235 0.4335445438 -0.6070656598 0 1.5921608902 1.5387215069 0.484747479 0 1.7354674688 0.5116155068 0.4443953879 0 -1.6980709861 0.6153765987 0.4732688193 0 1.484422607 1.9002060549 -0.4748497913 0 -0.0997188718 -1.3539018704 -1.5153203363 0 -0.8598628974 -0.8971151887 -1.0883033378 0 -0.6580471441 1.3558229049 1.7835664828 0 -0.4588184257 0.5234055744 2.2742173213 0 -2.1387257124 -2.3281725752 1.387636797 0 -2.9286322609 -2.3985373816 1.9377420833 0 1.7499075817 -0.9957194414 0.4995049149 0 1.2207058346 -1.1631745726 1.3098986436 0 1.1448186023 -1.2380158402 -0.2377503961 0 0.9100870164 0.2964700774 -3.4624636001 0 0.2253356926 0.4664977367 -4.1211351537 0 0.5098149119 -0.3428065644 -2.8312393819 0 1.3188168432 2.447242792 -1.8764749025 0 1.1839581487 1.6910147371 -2.5032812945 0 2.1299388549 2.8869911138 -2.1623421896 0 -0.9651368027 1.9998504022 2.4343145103 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0147,-1.1547,2.6426;.1627,-1.4686,3.5377;-.7845,-1.6729,2.307;.7184,1.6379,.9771;-.4103,-2.2426,-1.7299;-2.2889,-1.5464,.8159;-2.0855,-.0226,-.1619;-2.8101,.4335,-.6071;1.5922,1.5387,.4847;1.7355,.5116,.4444;-1.6981,.6154,.4733;1.4844,1.9002,-.4748;-.0997,-1.3539,-1.5153;-.8599,-.8971,-1.0883;-.658,1.3558,1.7836;-.4588,.5234,2.2742;-2.1387,-2.3282,1.3876;-2.9286,-2.3985,1.9377;1.7499,-.9957,.4995;1.2207,-1.1632,1.3099;1.1448,-1.238,-.2377;.9101,.2965,-3.4625;.2253,.4665,-4.1211;.5098,-.3428,-2.8312;1.3188,2.4472,-1.8765;1.184,1.691,-2.5033;2.1299,2.887,-2.1623;-.9651,1.9998,2.4343; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 620.7817355893 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) -0.0265906713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965033 0.000000 0.986811 1.566405 0.000000 3.333122 4.063956 3.871537 0.000000 4.523099 5.354912 4.094022 4.864182 0.000000 2.943132 3.663940 2.121896 4.382843 3.239582 0.000000 3.665377 4.564262 3.242149 3.452050 3.192663 1.821898 0.000000 4.571281 5.443751 4.126935 4.050956 3.765821 2.493282 0.965001 0.000000 3.806910 4.517509 4.391318 1.007825 4.817968 4.968882 4.047350 4.668296 0.000000 3.266730 3.995427 3.819905 1.608334 4.113088 4.535258 3.905471 4.666203 1.037840 0.000000 3.266913 4.146818 3.071369 2.671860 3.831498 2.267055 0.980111 1.560992 3.417356 3.435227 0.000000 4.614969 5.403368 5.064957 1.662470 4.725238 5.270916 4.066863 4.539947 1.031070 1.684108 3.560615 0.000000 4.163514 5.061135 3.896239 3.979015 0.965542 3.203741 2.747217 3.371323 3.902563 3.269335 3.222929 3.765807 0.000000 3.834055 4.772018 3.483600 3.630881 1.556949 2.467696 1.767776 2.409460 3.797395 3.327075 2.329964 3.700947 0.984285 0.000000 2.730284 3.424604 3.076224 1.620049 5.035322 3.466793 2.778970 3.346171 2.604577 2.869665 1.829423 3.160217 4.305461 3.655694 0.000000 1.774523 2.439408 2.220571 2.076159 4.866837 3.124059 2.979774 3.719971 2.905096 2.857145 2.188063 3.637188 4.244270 3.672228 0.986584 0.000000 2.731926 3.264685 1.763078 4.905258 3.565655 0.980138 2.778420 3.472262 5.448632 4.895250 3.113636 5.871562 3.678847 3.132682 3.990112 3.426312 0.000000 3.245765 3.602904 2.293492 5.524184 4.451744 1.547275 3.280941 3.809304 6.168531 5.696745 3.569684 6.616256 4.584502 3.961190 4.390279 3.840696 0.965153 0.000000 2.780600 3.460283 3.185726 2.868467 3.345352 4.088401 4.011814 4.905157 2.539388 1.508411 3.805900 3.066958 2.758430 3.056429 3.602334 3.214936 4.205434 5.091675 0.000000 1.817208 2.485120 2.296718 2.865153 3.614646 3.564828 3.794478 4.740391 2.849403 1.954225 3.518871 3.555162 3.124382 3.186052 3.177959 2.568125 3.556549 4.374622 0.982259 0.000000 3.106052 3.907919 3.222904 3.150982 2.377822 3.604920 3.452214 4.309471 2.903858 1.968603 3.467367 3.165436 1.787313 2.204178 3.750206 3.461826 3.822563 4.761573 0.984066 1.551315 0.000000 6.342896 7.257853 6.327447 4.641783 3.345444 5.650986 4.468634 4.691647 4.193911 3.998886 4.732249 3.439137 2.744959 3.192805 5.576926 5.902111 6.301387 7.152695 4.251147 5.000249 3.578899 0.000000 6.959409 7.899769 6.849635 5.254293 3.668949 5.894661 4.610240 4.643638 4.922604 4.809013 4.982992 4.115363 3.195276 3.497880 6.036287 6.432094 6.614041 7.407154 5.080621 5.756972 4.339527 0.965216 0.000000 5.558479 6.476987 5.463126 4.297719 2.380907 4.752127 3.736741 4.070775 3.963255 3.600284 4.088111 3.396106 1.767905 2.284973 5.054273 5.268231 5.362403 6.228333 3.613583 4.281051 2.816170 0.983533 1.549107 0.000000 5.930750 6.781132 6.237060 3.026309 5.000585 6.017731 4.541925 4.765918 2.544700 3.050687 4.240123 1.513680 4.073251 4.068487 4.300592 4.908094 6.738963 7.488034 4.205367 4.816401 4.036933 2.703376 3.187091 3.057848 0.000000 6.001202 6.893449 6.191079 3.511807 4.314279 5.792928 4.371229 4.596631 3.019626 3.222413 4.280530 2.061207 3.448972 3.588563 4.677863 5.185221 6.506407 7.304829 4.068853 4.763201 3.703158 1.714582 2.244070 2.167592 0.991440 0.000000 6.634882 7.438530 7.018657 3.661813 5.740417 6.931835 5.498835 5.730779 3.018960 3.548675 5.173039 2.058656 4.834789 4.940843 5.068287 5.654313 7.617203 8.386694 4.722848 5.411747 4.657274 3.144702 3.650092 3.674754 0.965928 1.562523 0.000000 3.301189 3.810450 3.679399 2.255823 5.970504 4.116696 3.476507 3.886777 3.248572 3.669862 2.509912 3.804406 5.253210 4.562053 0.965685 1.569038 4.604848 4.842284 4.482008 4.005864 4.698470 6.417941 6.836835 5.948914 4.898929 5.393871 5.612109 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5785,-.9594,-.8688;-3.3332,-1.4113,-1.2658;-2.8998,-.0738,-.5753;.3131,-1.9828,.4354;.1095,2.6775,-.9429;-2.3606,1.4736,.7728;-.8168,1.0479,1.6415;-.5852,1.3722,2.5204;1.0332,-2.0029,-.2694;.6549,-1.3985,-1.0235;-.8402,.0698,1.6986;1.8902,-1.5713,.1081;.4911,1.8441,-.6394;.0362,1.6302,.2068;-1.0468,-1.6962,1.2679;-1.7193,-1.5762,.5561;-3.0939,1.5325,.1252;-3.8994,1.5842,.6544;-.075,-.4956,-1.9864;-1.01,-.6661,-1.7382;.1127,.3978,-1.619;3.1961,1.5902,-.2482;3.4779,2.2114,.4347;2.2389,1.7708,-.3842;3.147,-.9492,.6777;3.2214,-.0164,.3501;3.9286,-1.4097,.346;-1.387,-2.3742,1.8655; 0.9647223 0.5551593 0.4747385 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.18D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.778490138950 -688.795120419382 -0.016630280432 -688.795181383821 -0.000060964439 -688.795192815960 -0.000011432138 -688.795198733224 -0.000005917265 -688.795198782293 -0.000000049069 -688.795198804920 -0.000000022627 -688.795198805012 -0.000000000091 -688.795198805107 -0.000000000095 -688.795198805 9 6.862979147373e+02 -2.855460492483e+03 8.596006215967e+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. PT1319.600S Tue Aug 1 12:56:57 2023 -19.17510 -19.14424 -19.13855 -19.13672 -19.13609 -19.13471 -19.12903 -19.12893 -19.12768 -1.07982 -1.03758 -1.03097 -1.02575 -1.02401 -1.02119 -1.01111 -1.00656 -1.00588 -0.58036 -0.56521 -0.55981 -0.54827 -0.54387 -0.54298 -0.54005 -0.53557 -0.53287 -0.53033 -0.44907 -0.43832 -0.43174 -0.42208 -0.40820 -0.40414 -0.39680 -0.39221 -0.38088 -0.34792 -0.33963 -0.33697 -0.33583 -0.33271 -0.33186 -0.32832 -0.32691 -0.00152 0.02871 0.04119 0.04882 0.06259 0.07124 0.07975 0.09215 0.10585 0.10793 0.11900 0.12888 0.13121 0.13955 0.14494 0.14738 0.15339 0.15613 0.16404 0.17091 0.17717 0.18609 0.18649 0.19146 0.19423 0.20860 0.21351 0.21875 0.22454 0.22725 0.24304 0.24568 0.24926 0.25457 0.26255 0.26456 0.26992 0.27411 0.27899 0.28046 0.28573 0.29362 0.29564 0.30126 0.31364 0.32536 0.33535 0.34271 0.36728 0.37727 0.41090 0.42542 0.44768 0.45191 0.45635 0.47065 0.48094 0.49042 0.49442 0.50384 0.50945 0.51151 0.51761 0.52889 0.53688 0.54465 0.55018 0.56002 0.56245 0.57592 0.58449 0.59284 0.59849 0.60411 0.62308 0.63958 0.64964 0.65879 0.66154 0.68037 0.69186 0.70023 0.70756 0.72207 0.72613 0.74089 0.74257 0.76264 0.77054 0.78801 0.80930 0.81397 0.81948 0.82686 0.83437 0.84040 0.85081 0.86293 0.86541 0.87286 0.87709 0.88583 0.89191 0.89830 0.91019 0.91611 0.92344 0.93296 0.93532 0.94619 0.95288 0.95513 0.96241 0.96850 0.98036 0.99013 1.01007 1.01238 1.01365 1.02384 1.03162 1.04341 1.05196 1.05608 1.06435 1.07677 1.08050 1.08844 1.10044 1.10181 1.11112 1.11426 1.11903 1.13441 1.13720 1.14916 1.15913 1.16414 1.17599 1.18187 1.19417 1.20868 1.21157 1.21555 1.24070 1.24570 1.24984 1.26496 1.26774 1.27895 1.28101 1.30557 1.31570 1.32194 1.32938 1.34203 1.35114 1.36957 1.37997 1.38635 1.39677 1.40461 1.42545 1.44436 1.45186 1.47884 1.49536 1.50582 1.52223 1.52962 1.53984 1.54509 1.55835 1.56386 1.56562 1.57471 1.58929 1.59755 1.60716 1.61565 1.62553 1.63319 1.67552 1.68229 1.70219 1.73180 1.74518 1.75100 1.77589 1.79175 1.83602 1.83982 1.86243 1.88114 1.91537 1.93176 1.96749 2.01669 2.03743 2.05868 2.08141 2.12145 2.19279 2.19533 2.23311 2.24192 2.25124 2.27388 2.30552 2.30930 2.36678 2.43609 2.70089 2.72444 2.73627 2.75234 2.75794 2.76223 2.77035 2.77859 2.78929 2.80293 2.81577 2.84535 2.86459 2.89672 2.90308 2.95009 2.96286 3.02310 3.04154 3.10325 3.12236 3.14065 3.14513 3.17031 3.17623 3.19382 3.20255 3.21439 3.25290 3.26337 3.26871 3.27700 3.28838 3.30248 3.31203 3.32719 3.34254 3.35122 3.35181 3.38554 3.39005 3.39979 3.41002 3.42456 3.43259 3.43497 3.43591 3.44564 3.45908 3.47408 3.47834 3.48291 3.49560 3.50252 3.50640 3.52322 3.53992 3.55325 3.55809 3.57017 3.57564 3.59770 3.60907 3.63201 3.77333 3.78692 3.80783 3.82467 3.84461 3.86397 3.87263 3.91817 3.97798 3.99976 4.00760 4.01784 4.02363 4.03713 4.04569 4.04912 4.07421 4.09570 4.13827 4.14848 4.16225 4.17698 4.18762 4.20859 4.21681 4.23364 4.24548 4.26914 4.30079 4.32111 4.33086 4.35674 4.36435 4.38912 4.39222 4.40520 4.42337 4.46357 4.61475 4.62611 4.63666 4.63933 4.64392 4.64844 4.65937 4.67432 4.75077 4.81382 4.82449 4.83824 4.84328 4.84898 4.86440 4.87731 4.88542 4.90807 4.92821 5.02297 5.03598 5.05311 5.08614 5.13351 5.13883 5.14670 5.15475 5.16316 5.17359 5.19344 5.20683 5.22120 5.23113 5.24615 5.26280 5.27085 5.27850 5.28557 5.29128 5.30724 5.31575 5.32698 5.32896 5.35238 5.35906 5.36546 5.38054 5.38342 5.39423 5.40944 5.41860 5.42300 5.42957 5.44687 5.44959 5.45606 5.47165 5.47623 5.49866 5.52768 5.55211 5.55618 5.56164 5.56673 5.57287 5.58388 5.58719 5.59301 5.59635 5.60659 5.62278 5.63104 5.64800 5.66907 5.68169 5.70343 5.70488 5.71948 5.74820 5.76239 5.77102 5.78078 5.80576 5.81352 5.83470 5.84887 5.86859 5.89175 5.93827 5.95896 6.71276 6.79098 6.91876 6.93823 6.95661 6.97615 6.97837 6.98338 6.98894 6.99813 7.00038 7.02077 7.03345 7.03854 7.06318 7.08296 7.09752 7.12537 7.17695 14.35679 14.35959 14.37419 14.37756 14.38474 14.38738 14.39154 14.39710 14.40037 14.40213 14.40671 14.41962 14.42387 14.43517 14.44090 14.44171 14.44824 14.45053 14.45707 14.46490 14.47230 14.47962 14.48399 14.49494 14.49990 14.51576 14.52754 14.66283 14.66680 14.66973 14.67526 14.67949 14.68278 14.68824 14.69957 14.83048 14.90555 15.03714 15.04154 15.05286 15.05661 15.05877 15.06215 15.06582 15.06811 49.98692 50.00362 50.00838 50.02689 50.03768 50.03910 50.04984 50.08861 50.09794 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 -0.722971 0.310401 0.449962 0.529705 0.292449 0.452604 -0.699723 0.314178 -0.840275 0.610026 0.394699 0.649109 -0.740762 0.452020 -0.713990 0.427124 -0.765745 0.295368 -0.876505 0.419365 0.452937 -0.817706 0.300054 0.505447 -0.843231 0.530400 0.311870 0.323192 1.00000 -4.3100 -0.6984 6.3762 7.7278 -24.4050 -38.3662 -53.2834 6.2202 -1.5411 2.1615 14.2799 0.3187 -14.5985 6.2202 -1.5411 2.1615 -42.6840 10.7052 48.1887 -0.4889 -31.1781 20.3897 -27.8655 5.9336 22.9446 4.0941 -1016.9740 -670.2928 -433.3817 -45.6373 33.2622 83.2948 -36.7104 -22.9901 5.8081 -289.5024 -335.1906 -150.4967 98.2291 0.2218 24.7366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF24 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7951988 RMSD=4.415e-09 Dipole=-2.5694128,0.9691926,1.3048327 Quadrupole=-4.3181747,-6.5474613,10.8656361,5.6844807,-3.6328412,-2.2953013 PG=C01 [X(H19O9)] 0 -0.0146877775 -1.1546904265 2.6425555883 0 0.1626828053 -1.4685893119 3.5377067295 0 -0.784517388 -1.6729057903 2.3069785727 0 0.7184122887 1.6379086799 0.9771258458 0 -0.4102817375 -2.2425956591 -1.7299031318 0 -2.2888698346 -1.5463603274 0.8158879196 0 -2.0854816656 -0.0226176082 -0.1619426833 0 -2.8100559235 0.4335445438 -0.6070656598 0 1.5921608902 1.5387215069 0.484747479 0 1.7354674688 0.5116155068 0.4443953879 0 -1.6980709861 0.6153765987 0.4732688193 0 1.484422607 1.9002060549 -0.4748497913 0 -0.0997188718 -1.3539018704 -1.5153203363 0 -0.8598628974 -0.8971151887 -1.0883033378 0 -0.6580471441 1.3558229049 1.7835664828 0 -0.4588184257 0.5234055744 2.2742173213 0 -2.1387257124 -2.3281725752 1.387636797 0 -2.9286322609 -2.3985373816 1.9377420833 0 1.7499075817 -0.9957194414 0.4995049149 0 1.2207058346 -1.1631745726 1.3098986436 0 1.1448186023 -1.2380158402 -0.2377503961 0 0.9100870164 0.2964700774 -3.4624636001 0 0.2253356926 0.4664977367 -4.1211351537 0 0.5098149119 -0.3428065644 -2.8312393819 0 1.3188168432 2.447242792 -1.8764749025 0 1.1839581487 1.6910147371 -2.5032812945 0 2.1299388549 2.8869911138 -2.1623421896 0 -0.9651368027 1.9998504022 2.4343145103