Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization acidity/ CONF24 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6072,-1.0482,.5531;.5912,-1.069,1.3494;-.4195,-1.9808,-.4833;-1.645,-1.4738,1.388;-.9008,.2668,.0571;-.3632,.5051,-.7357;-.8044,.3125,3.9699;-.6178,1.715,1.1235;1.1785,.2182,-2.1704;-3.2722,.1951,-1.425;-2.5087,.2642,-.8187;3.1127,.1562,.6171;2.3829,-.3083,1.044;-3.7228,-.607,-1.1437;2.7781,1.0755,.5213;-.2906,2.4146,1.7223;-.0969,1.9232,2.5396;.1222,.5274,3.8209;.3897,-.089,3.128;.418,.8311,-2.2438;-.2417,.3568,-2.7889;2.0477,2.6619,.3275;1.2354,2.6115,.8808;1.7217,2.5801,-.5741;-1.6377,-.5825,-3.5125;-1.3662,-1.4679,-3.2523;-2.2868,-.3226,-2.8248;2.5129,-.9389,-1.8267;1.9673,-1.69,-1.5723;2.7981,-.5504,-.9696; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229276/Gau-10840.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229276/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #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 acidity/ 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 -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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 8 9 9 10 10 10 12 12 12 15 16 16 17 18 20 21 22 22 25 25 28 28 2 3 4 5 19 6 8 11 20 18 16 20 28 11 14 27 13 15 30 22 17 23 18 19 21 25 23 24 26 27 29 30 1.4389 1.4068 1.3983 1.4358 2.0407 0.9871 1.8206 1.8309 1.7295 0.9628 0.9772 0.9795 1.7993 0.9774 0.962 1.7884 0.9646 0.983 1.7653 1.7572 0.9731 1.7537 1.9073 0.9652 0.9784 1.8316 0.9841 0.9621 0.9619 0.9807 0.9625 0.9832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 1 6 6 8 11 11 14 13 13 15 8 8 17 16 7 7 17 2 6 6 9 15 15 23 21 21 26 9 9 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 19 6 8 11 8 11 11 14 27 27 15 30 30 17 23 23 18 17 19 19 18 9 21 21 23 24 24 26 27 27 29 30 30 106.6775 106.4602 112.0084 109.6991 112.3302 109.4638 113.1474 112.7801 119.6308 110.0957 101.1691 95.4194 114.6948 104.0942 94.3388 104.2167 103.6439 94.0247 103.068 102.7006 94.4599 106.6478 163.0536 99.0192 103.6098 90.9729 163.6844 99.6369 95.1538 105.1887 103.5807 99.6367 104.0499 98.6321 95.2533 103.9495 97.5824 97.3282 104.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 20 5 12 20 16 10 12 5 5 20 5 12 20 16 10 12 6 8 9 11 15 21 23 27 30 6 8 9 11 15 21 23 27 30 20 16 28 10 22 25 22 25 28 20 16 28 10 22 25 22 25 28 3 7 1 21 1 1 2 2 1 3 7 1 21 1 1 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.1539 173.4249 170.2235 175.2961 170.2029 176.5801 172.6411 173.5779 172.9515 168.7879 182.4559 175.6273 180.7063 175.6367 174.3286 183.2621 178.4464 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 8 8 1 1 6 6 11 11 1 1 8 8 11 11 11 11 14 14 13 13 30 30 13 13 15 15 8 8 17 17 6 6 9 9 6 6 21 21 8 23 16 16 7 17 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 16 16 17 17 18 18 2 2 2 5 5 5 5 5 5 5 5 5 19 10 10 10 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 22 22 22 22 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 17 17 18 18 19 19 19 19 19 6 8 11 6 8 11 6 8 11 18 14 27 14 27 14 27 17 23 17 23 17 23 9 21 9 21 9 21 21 26 21 26 23 24 23 24 9 29 9 29 15 24 15 24 26 27 26 27 29 30 29 30 18 18 7 19 2 2 -167.7612 -50.6682 68.9476 79.8411 -38.8813 -174.9273 -40.2024 -158.9248 65.0293 -162.3198 78.9578 -57.0882 -31.5841 19.6692 -84.3681 134.8804 30.843 -121.1867 134.7759 -10.6449 96.1261 -132.7977 -26.0266 125.3026 -127.9264 -24.0939 81.8684 107.5232 -146.5145 -136.5023 -30.54 -28.6812 70.2799 -133.737 -34.7759 11.4009 -95.1921 107.9253 1.3322 80.1954 -18.4624 -24.2509 -122.9087 -62.6638 39.7683 41.4149 143.847 -73.7258 30.6417 25.7928 130.1603 49.4705 -55.3585 -47.4627 -152.2918 2.3858 -96.2753 -69.9189 34.0258 67.8365 -31.6857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1066.5131824807 30 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= 388 RedAO= T EigKep= 1.32D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 45 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00048 0.00110 0.00297 0.00390 0.00448 0.00513 0.00562 0.00606 0.00700 0.01003 0.01067 0.01180 0.01350 0.01531 0.01632 0.01923 0.02149 0.02258 0.02595 0.03033 0.03405 0.03632 0.03741 0.04186 0.04280 0.04673 0.04978 0.05184 0.05385 0.05423 0.05577 0.05784 0.05837 0.05984 0.06052 0.06386 0.06454 0.06642 0.06765 0.06917 0.06924 0.07251 0.07432 0.07944 0.08102 0.08242 0.08497 0.08730 0.08857 0.09236 0.09710 0.10463 0.11022 0.11715 0.12297 0.14632 0.15491 0.16585 0.18359 0.20942 0.22978 0.32950 0.38123 0.39818 0.42642 0.46363 0.47968 0.48737 0.50070 0.50301 0.50713 0.51069 0.51556 0.51629 0.53547 0.54171 0.54625 0.54964 0.55024 0.55097 0.55681 0.57692 0.71770 -3.15064065e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 2.75222 2.70257 2.66120 2.70524 3.50695 1.85468 3.46345 3.37223 3.47395 1.82411 1.85255 1.84988 3.51927 1.85968 1.82385 3.38879 1.83412 1.85616 3.50235 3.46782 1.84662 3.50182 3.55166 1.83724 1.85668 3.39644 1.85314 1.84626 1.82386 1.85977 1.83422 1.85452 1.84640 1.86959 1.95694 1.90630 1.96304 1.91787 2.20337 1.97912 2.03435 1.95104 1.70987 1.71479 2.03237 1.83254 1.71712 1.92543 1.80871 1.58993 1.79417 1.79982 1.57321 1.82268 2.86813 1.93516 1.82942 1.58201 2.91687 1.64928 1.70100 1.87009 1.73494 1.60763 1.81293 1.91097 1.71863 1.83531 1.60936 1.59051 1.80413 3.19547 3.14253 2.88119 2.99494 3.01616 3.02365 2.99925 3.02573 2.93481 2.98523 2.94061 3.33413 3.17562 3.18783 3.03153 3.02076 3.25487 3.07503 -3.13651 -1.10439 1.00092 1.34873 -0.61742 -3.01536 -0.72967 -2.69582 1.18942 -2.85734 1.45970 -0.93824 -1.30205 -0.01604 -1.98206 2.05135 0.08533 -2.45835 1.85881 0.03370 1.83987 -2.04494 -0.23878 2.45072 -2.02630 0.03288 1.91553 2.23924 -2.16130 -1.99604 -0.11340 -0.09455 1.86049 -1.99508 -0.04004 0.40410 -1.41141 2.02447 0.20895 1.62013 0.01789 -0.18527 -1.78751 -1.18079 0.44287 0.61108 2.23474 -1.83668 0.06018 -0.16834 1.72852 0.52323 -1.28209 -1.14607 -2.95138 0.31622 -1.31717 -1.91897 -0.06645 2.49617 0.54464 0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 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 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00015 -0.00034 0.00021 0.00001 0.00029 0.00001 -0.00089 0.00091 0.00005 0.00002 0.00012 -0.00006 0.00076 -0.00011 -0.00001 -0.00045 -0.00000 0.00006 -0.00100 -0.00071 0.00000 0.00134 0.00003 -0.00006 0.00012 -0.00145 -0.00006 0.00003 -0.00000 0.00003 -0.00004 0.00006 0.00011 -0.00020 -0.00003 0.00007 0.00010 -0.00007 -0.00032 0.00004 0.00003 -0.00022 0.00070 0.00015 -0.00052 0.00010 0.00009 -0.00047 -0.00000 0.00038 -0.00086 0.00007 -0.00055 -0.00104 -0.00030 -0.00095 -0.00009 0.00019 -0.00025 0.00008 -0.00029 0.00007 0.00004 0.00021 0.00000 0.00125 0.00005 0.00007 0.00004 0.00013 0.00003 0.00027 0.00054 -0.00049 -0.00051 0.00050 0.00062 -0.00008 0.00005 0.00031 -0.00026 0.00031 0.00020 0.00006 -0.00062 0.00015 -0.00018 -0.00003 0.00036 -0.00004 0.00000 -0.00023 0.00057 -0.00040 0.00065 0.00037 -0.00060 0.00045 0.00025 -0.00071 0.00034 -0.00266 -0.00023 0.00031 -0.00023 0.00031 0.00046 0.00100 0.00155 0.00037 0.00101 -0.00017 0.00059 -0.00059 -0.00075 -0.00070 -0.00011 -0.00006 -0.00056 -0.00052 -0.00057 0.00084 -0.00060 0.00080 0.00020 0.00012 0.00055 0.00047 0.00004 -0.00004 -0.00003 -0.00011 0.00069 0.00090 0.00061 0.00082 0.00020 0.00067 0.00033 0.00081 0.00078 0.00075 0.00125 0.00122 -0.00508 -0.00425 0.00400 0.00386 0.00198 0.00292 0.00002 0.00014 -0.00009 -0.00011 -0.00014 0.00000 -0.00037 -0.00034 -0.00024 -0.00003 -0.00008 0.00000 -0.00008 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 -0.00007 0.00004 -0.00001 -0.00018 0.00006 0.00006 -0.00005 0.00043 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00008 0.00003 0.00004 -0.00000 -0.00004 0.00005 -0.00007 0.00014 0.00018 -0.00003 -0.00011 -0.00029 0.00003 -0.00003 0.00004 -0.00008 0.00005 -0.00012 0.00016 0.00003 0.00005 -0.00017 0.00004 0.00005 0.00011 -0.00001 0.00004 0.00011 -0.00011 0.00001 0.00017 0.00020 0.00001 -0.00002 0.00006 0.00000 0.00011 -0.00002 -0.00001 -0.00010 -0.00019 0.00009 0.00008 -0.00028 -0.00024 -0.00019 -0.00011 -0.00009 0.00053 0.00023 -0.00007 -0.00022 0.00011 0.00021 0.00024 0.00003 -0.00001 -0.00028 -0.00030 -0.00020 0.00011 0.00003 -0.00019 0.00022 0.00014 -0.00008 0.00021 0.00013 -0.00009 0.00008 0.00014 0.00023 0.00012 0.00020 -0.00013 -0.00005 0.00013 -0.00000 -0.00008 -0.00021 0.00027 0.00014 -0.00013 -0.00011 -0.00011 -0.00009 -0.00010 -0.00008 -0.00015 -0.00019 -0.00009 -0.00013 -0.00004 -0.00008 -0.00018 -0.00021 -0.00025 -0.00036 -0.00027 -0.00038 -0.00006 0.00016 -0.00001 0.00021 0.00019 0.00017 0.00021 0.00019 -0.00025 -0.00023 -0.00022 -0.00020 -0.00018 -0.00019 -0.00022 -0.00009 0.00024 0.00018 0.00017 -0.00020 0.00012 -0.00011 0.00015 0.00001 -0.00126 0.00056 -0.00019 -0.00001 0.00004 -0.00006 0.00067 -0.00007 -0.00001 -0.00047 -0.00001 0.00005 -0.00107 -0.00067 -0.00001 0.00116 0.00009 0.00001 0.00007 -0.00101 -0.00005 0.00001 -0.00001 0.00002 -0.00004 0.00007 0.00003 -0.00017 0.00001 0.00007 0.00007 -0.00002 -0.00040 0.00018 0.00021 -0.00025 0.00058 -0.00014 -0.00049 0.00007 0.00013 -0.00055 0.00005 0.00026 -0.00070 0.00010 -0.00050 -0.00121 -0.00026 -0.00090 0.00003 0.00018 -0.00021 0.00018 -0.00040 0.00008 0.00021 0.00042 0.00002 0.00123 0.00011 0.00007 0.00015 0.00011 0.00001 0.00017 0.00035 -0.00039 -0.00042 0.00022 0.00038 -0.00028 -0.00006 0.00022 0.00027 0.00055 0.00013 -0.00016 -0.00052 0.00036 0.00005 0.00000 0.00035 -0.00032 -0.00030 -0.00043 0.00068 -0.00036 0.00046 0.00058 -0.00046 0.00037 0.00046 -0.00058 0.00025 -0.00259 -0.00009 0.00054 -0.00011 0.00052 0.00033 0.00096 0.00168 0.00037 0.00093 -0.00038 0.00086 -0.00046 -0.00087 -0.00081 -0.00021 -0.00015 -0.00066 -0.00059 -0.00071 0.00065 -0.00070 0.00067 0.00016 0.00004 0.00037 0.00025 -0.00021 -0.00040 -0.00030 -0.00049 0.00063 0.00106 0.00060 0.00103 0.00039 0.00084 0.00054 0.00100 0.00053 0.00052 0.00103 0.00102 -0.00525 -0.00444 0.00378 0.00377 0.00221 0.00310 2.75238 2.70237 2.66131 2.70514 3.50710 1.85469 3.46219 3.37280 3.47376 1.82411 1.85259 1.84981 3.51994 1.85961 1.82384 3.38832 1.83411 1.85620 3.50128 3.46714 1.84661 3.50298 3.55175 1.83725 1.85675 3.39543 1.85309 1.84627 1.82385 1.85979 1.83418 1.85459 1.84643 1.86942 1.95695 1.90637 1.96310 1.91785 2.20297 1.97930 2.03456 1.95079 1.71045 1.71466 2.03188 1.83261 1.71725 1.92488 1.80875 1.59018 1.79347 1.79992 1.57271 1.82147 2.86788 1.93426 1.82944 1.58219 2.91666 1.64947 1.70060 1.87017 1.73515 1.60804 1.81295 1.91220 1.71874 1.83539 1.60951 1.59062 1.80414 3.19564 3.14289 2.88080 2.99451 3.01638 3.02402 2.99897 3.02567 2.93502 2.98550 2.94116 3.33426 3.17545 3.18731 3.03189 3.02082 3.25487 3.07537 -3.13682 -1.10469 1.00050 1.34940 -0.61778 -3.01490 -0.72909 -2.69627 1.18979 -2.85688 1.45912 -0.93800 -1.30464 -0.01613 -1.98152 2.05124 0.08584 -2.45802 1.85977 0.03538 1.84024 -2.04401 -0.23916 2.45158 -2.02675 0.03200 1.91472 2.23903 -2.16144 -1.99670 -0.11399 -0.09526 1.86115 -1.99578 -0.03937 0.40426 -1.41137 2.02483 0.20920 1.61992 0.01749 -0.18557 -1.78800 -1.18015 0.44393 0.61168 2.23576 -1.83629 0.06102 -0.16779 1.72951 0.52375 -1.28156 -1.14504 -2.95036 0.31097 -1.32161 -1.91519 -0.06268 2.49839 0.54774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.001727 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.543157e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 8 9 9 10 10 10 12 12 12 15 16 16 17 18 20 21 22 22 25 25 28 28 2 3 4 5 19 6 8 11 20 18 16 20 28 11 14 27 13 15 30 22 17 23 18 19 21 25 23 24 26 27 29 30 1.4564 1.4301 1.4082 1.4316 1.8558 0.9815 1.8328 1.7845 1.8383 0.9653 0.9803 0.9789 1.8623 0.9841 0.9651 1.7933 0.9706 0.9822 1.8534 1.8351 0.9772 1.8531 1.8795 0.9722 0.9825 1.7973 0.9806 0.977 0.9651 0.9841 0.9706 0.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 1 6 6 8 11 11 14 13 13 15 8 8 17 16 7 7 17 2 6 6 9 15 15 23 21 21 26 9 9 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 19 6 8 11 8 11 11 14 27 27 15 30 30 17 23 23 18 17 19 19 18 9 21 21 23 24 24 26 27 27 29 30 30 105.7911 107.1194 112.1243 109.223 112.4738 109.8857 126.2438 113.395 116.5598 111.7862 97.9682 98.2504 116.4464 104.9967 98.3836 110.3191 103.6314 91.0961 102.7982 103.1222 90.1384 104.432 164.3318 110.8767 104.8178 90.6427 167.1243 94.4969 97.4603 107.1482 99.405 92.1103 103.8731 109.4908 98.4701 105.1557 92.2096 91.1295 103.369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 20 5 12 20 16 10 12 5 5 20 5 12 20 16 10 6 8 9 11 15 21 23 27 30 6 8 9 11 15 21 23 27 20 16 28 10 22 25 22 25 28 20 16 28 10 22 25 22 25 3 7 1 21 1 1 2 2 1 3 7 1 21 1 1 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 183.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0539 165.0799 171.5972 172.8132 173.2421 171.8442 173.3614 168.1521 171.0412 168.4845 191.0316 181.9494 182.649 173.6942 173.077 186.4903 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 8 8 1 1 6 6 11 11 1 1 8 8 11 11 11 11 14 14 13 13 30 30 13 13 15 15 8 8 17 17 6 6 9 9 6 6 21 21 8 23 16 16 7 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 16 16 17 17 18 2 2 2 5 5 5 5 5 5 5 5 5 19 10 10 10 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 22 22 22 22 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 17 17 18 18 19 19 19 19 6 8 11 6 8 11 6 8 11 18 14 27 14 27 14 27 17 23 17 23 17 23 9 21 9 21 9 21 21 26 21 26 23 24 23 24 9 29 9 29 15 24 15 24 26 27 26 27 29 30 29 30 18 18 7 19 2 -179.7085 -63.277 57.3486 77.2763 -35.3754 -172.7675 -41.8072 -154.4589 68.1489 -163.7135 83.6348 -53.7573 -74.6019 -0.919 -113.5638 117.5336 4.8888 -140.8531 106.5021 1.9308 105.4165 -117.1667 -13.681 140.4161 -116.0982 1.8838 109.7516 128.299 -123.8332 -114.3649 -6.4971 -5.4173 106.5984 -114.3099 -2.2943 23.1534 -80.868 115.9933 11.9719 92.8266 1.0247 -10.6151 -102.417 -67.654 25.3746 35.0123 128.041 -105.234 3.4479 -9.6449 99.0369 29.9788 -73.4582 -65.6648 -169.1017 18.1181 -75.4683 -109.9491 -3.8075 143.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0328708132 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6072,-1.0482,.5531;.5912,-1.069,1.3494;-.4195,-1.9808,-.4833;-1.645,-1.4738,1.388;-.9008,.2668,.0571;-.3632,.5051,-.7357;-.8044,.3126,3.9699;-.6178,1.715,1.1235;1.1785,.2182,-2.1704;-3.2722,.195,-1.425;-2.5087,.2642,-.8187;3.1127,.1562,.6171;2.3829,-.3083,1.044;-3.7228,-.607,-1.1437;2.7781,1.0755,.5213;-.2906,2.4145,1.7223;-.0969,1.9232,2.5396;.1222,.5274,3.8209;.3897,-.089,3.128;.418,.8311,-2.2438;-.2417,.3568,-2.7889;2.0477,2.6619,.3275;1.2354,2.6115,.8808;1.7217,2.5801,-.5741;-1.6377,-.5825,-3.5125;-1.3662,-1.4679,-3.2523;-2.2868,-.3226,-2.8248;2.5129,-.9389,-1.8267;1.9674,-1.69,-1.5723;2.7981,-.5505,-.9696; 0.000000 1.438939 0.000000 1.406792 2.282868 0.000000 1.398280 2.272873 2.293554 0.000000 1.435753 2.383346 2.361203 2.313973 0.000000 2.033070 2.781405 2.499339 3.173183 0.987142 0.000000 3.683104 3.274749 5.023818 3.250252 3.914274 4.730215 0.000000 2.821486 3.043603 4.034862 3.360570 1.820621 2.232795 3.178665 0.000000 3.494251 3.793455 3.199294 4.847347 3.047602 2.125447 6.453271 4.039462 0.000000 3.544153 4.921471 3.709296 3.653177 2.797372 3.005598 5.933754 3.981336 4.512747 0.000000 2.687043 4.010921 3.085030 2.938718 1.830946 2.160606 5.083105 3.074470 3.927458 0.977410 0.000000 3.910488 2.897414 4.272475 5.087871 4.053910 3.746157 5.158442 4.074702 3.393409 6.703631 5.802888 0.000000 3.119122 1.970306 3.603248 4.207214 3.476693 3.371919 4.371012 3.619993 3.472721 6.191066 5.265469 0.964612 0.000000 3.575071 5.003967 3.637999 3.387938 3.188923 3.562366 5.959239 4.491478 5.075220 0.962042 1.529319 7.099802 6.492686 0.000000 3.996389 3.172852 4.535972 5.178188 3.795260 3.431202 5.030844 3.507681 3.246406 6.416347 5.514001 0.983029 1.531071 6.918467 0.000000 3.668465 3.612719 4.919352 4.130997 2.785308 3.113323 3.120002 0.977196 4.704814 4.870467 4.000030 4.231320 3.875750 5.396668 3.556989 0.000000 3.610496 3.292928 4.948036 3.906707 3.090759 3.579044 2.267295 1.523179 5.168940 5.365401 4.455031 4.137583 3.655901 5.754710 3.613502 0.973148 0.000000 3.700371 2.979407 5.011011 3.612039 3.909002 4.582408 0.962842 3.038714 6.091516 6.257150 5.340090 4.398246 3.676976 6.381119 4.270937 2.852329 1.907298 0.000000 2.922955 2.040709 4.156297 3.014150 3.349953 3.980946 1.515271 2.878810 5.365577 5.849781 4.909351 3.712038 2.892073 5.952195 3.722263 2.950709 2.152190 0.965203 0.000000 3.522152 4.068321 3.421634 4.770574 2.711504 1.729453 6.354086 3.632284 0.979474 3.833107 3.304273 3.987716 3.996056 4.519385 3.643609 4.328935 4.933495 6.079505 5.450126 0.000000 3.643670 4.455492 3.288106 4.771386 2.922704 2.062088 6.782335 4.158476 1.555222 3.327177 3.004921 4.784662 4.692694 3.969064 4.537963 4.958531 5.555829 6.621934 5.967112 0.978370 0.000000 4.567739 4.133451 5.319719 5.644886 3.808368 3.405076 5.188622 2.938600 3.600953 6.120299 5.274806 2.738059 3.073725 6.793341 1.757201 2.733932 3.168361 4.524090 4.261412 3.552410 4.501839 0.000000 4.110453 3.765731 5.068401 5.024288 3.277130 3.099244 4.357643 2.072925 3.878278 5.610194 4.734570 3.102027 3.141430 6.248318 2.206456 1.753733 2.236171 3.771837 3.613600 3.688001 4.553214 0.984148 0.000000 4.456284 4.277059 5.039308 5.622982 3.553507 2.945899 5.671943 3.017198 2.902070 5.599245 4.829020 3.037946 3.376046 6.334430 2.139983 3.057769 3.665199 5.107550 4.754310 2.747151 3.701797 0.962148 1.534283 0.000000 4.219936 5.370477 3.551794 4.980847 3.742491 3.243093 7.581690 5.273610 3.220734 2.762900 2.955021 6.337609 6.082878 3.155820 6.206418 6.180554 6.729060 7.622795 6.960559 2.798826 1.831558 6.233250 6.144648 5.470054 0.000000 3.903044 5.016587 2.971022 4.648677 3.765399 3.351463 7.459689 5.462516 3.238669 3.120452 3.198171 6.137665 5.818829 3.277305 6.155063 6.401324 6.830622 7.498459 6.759654 3.079891 2.192902 6.444012 6.363371 5.752779 0.961946 0.000000 3.841593 5.124794 3.423306 4.414109 3.251721 2.957989 6.983490 4.746197 3.567797 1.788350 2.101906 6.421113 6.064128 2.229077 6.229329 5.670307 6.214186 7.119729 6.530968 2.997435 2.155318 6.134507 5.894576 5.436868 0.980744 1.530377 0.000000 3.925565 3.714404 3.389584 5.282796 4.081165 3.398139 6.794950 5.054537 1.799333 5.908851 5.261207 2.744279 2.941952 6.281760 3.105055 5.630301 5.836686 6.305546 5.456994 2.774052 3.192578 4.221709 4.644121 3.818160 4.494039 4.166520 4.940999 0.000000 3.399660 3.288732 2.639657 4.675387 3.835460 3.309094 6.512300 5.054223 2.149677 5.570280 4.941901 3.084492 2.987820 5.808130 3.562176 5.727166 5.850182 6.116232 5.210121 3.034332 3.247965 4.749248 5.005690 4.392122 4.241109 3.739560 4.640736 0.962528 0.000000 3.763281 3.242975 3.554636 5.113882 3.924808 3.341057 6.174328 4.602407 2.157689 6.132820 5.371103 1.765260 2.070180 6.523461 2.206177 5.057439 5.178281 5.592044 4.775335 3.032633 3.656909 3.544719 3.982988 3.333966 5.113031 4.836711 5.417544 0.983214 1.533627 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1905,-.975,-.9516;1.0565,-.4453,-1.4363;-1.2088,-.3664,-1.7078;-.166,-2.3484,-1.2131;-.355,-.7592,.4583;-.6544,.1567,.6724;2.8769,-2.8684,-.1958;1.0779,-.9305,1.5683;-1.1184,2.1819,.2244;-2.7801,-1.875,1.2945;-1.8812,-1.582,1.0467;2.1029,2.1905,-.8424;1.9419,1.2923,-1.1551;-3.0166,-2.5091,.6107;2.1256,2.095,.1357;1.9344,-.9046,2.0379;2.5505,-1.2709,1.3797;3.2895,-1.9988,-.2209;2.6829,-1.475,-.7587;-1.3838,1.6846,1.0254;-2.2994,1.3872,.8508;2.0639,1.8211,1.8704;2.0851,.8405,1.9504;1.1442,2.0493,2.0368;-3.8699,.5258,.4687;-3.7816,.4822,-.4882;-3.566,-.355,.7746;-.5027,2.9231,-1.2952;-.7942,2.2334,-1.9001;.4503,2.7279,-1.1527; 0.5057470 0.3969627 0.3282321 -24.63524 -24.63008 -24.63002 -19.13013 -19.12331 -19.12078 -19.11967 -19.11950 -19.11547 -19.11224 -19.10970 -19.09756 -6.83682 -1.18971 -1.14402 -1.14313 -1.02332 -1.02155 -1.01907 -1.01282 -1.00666 -1.00396 -0.99566 -0.99475 -0.97841 -0.56357 -0.53603 -0.53353 -0.52938 -0.52768 -0.52554 -0.52456 -0.52114 -0.51957 -0.51427 -0.49159 -0.48537 -0.43051 -0.42051 -0.41758 -0.41105 -0.40823 -0.40635 -0.40398 -0.40157 -0.39713 -0.39260 -0.38946 -0.37419 -0.37246 -0.35996 -0.34589 -0.32576 -0.32281 -0.32125 -0.32013 -0.31939 -0.31576 -0.31417 -0.30924 -0.30279 -0.00493 0.01696 0.02317 0.03132 0.06354 0.07440 0.07853 0.08380 0.08814 0.11035 0.11772 0.12329 0.12760 0.13550 0.13881 0.14154 0.14613 0.15261 0.16053 0.16303 0.16617 0.16700 0.17723 0.18305 0.18767 0.19528 0.20107 0.20450 0.20977 0.21515 0.22146 0.22352 0.23257 0.23339 0.23879 0.24298 0.24542 0.25059 0.25313 0.25931 0.26455 0.27489 0.27676 0.28048 0.28669 0.29173 0.29414 0.29918 0.30293 0.30498 0.31488 0.32417 0.32799 0.33177 0.33877 0.34905 0.35974 0.37100 0.39393 0.40126 0.40983 0.42278 0.43378 0.43889 0.44627 0.45062 0.47670 0.48148 0.50385 0.51049 0.52156 0.52833 0.53395 0.53994 0.55064 0.55645 0.56806 0.57247 0.58188 0.58660 0.59525 0.60968 0.61248 0.61578 0.62937 0.65338 0.65855 0.66405 0.66813 0.68073 0.70073 0.70985 0.74845 0.80302 0.95104 0.95896 0.96790 0.97107 0.97879 0.98504 0.98883 0.99435 0.99761 1.00114 1.00897 1.02353 1.03391 1.04069 1.04661 1.05839 1.06036 1.07646 1.07664 1.08380 1.09528 1.10991 1.11610 1.11892 1.12862 1.14689 1.15524 1.20870 1.22587 1.23354 1.24550 1.26692 1.27313 1.28144 1.30328 1.31713 1.32327 1.33296 1.34519 1.35082 1.35283 1.36017 1.36599 1.37814 1.38704 1.39175 1.40153 1.40560 1.40927 1.41990 1.43023 1.43711 1.44937 1.45357 1.47487 1.48232 1.49275 1.50291 1.51432 1.51908 1.52719 1.54366 1.55256 1.56023 1.59919 1.61005 1.61081 1.61706 1.63541 1.64557 1.65730 1.67644 1.69333 1.70220 1.70712 1.72620 1.73052 1.74510 1.75559 1.78735 1.79680 1.81498 1.82540 1.86249 2.01769 2.02895 2.03644 2.06503 2.06786 2.08716 2.13658 2.17347 2.18456 2.20775 2.23974 2.26745 2.31059 2.32101 2.32661 2.34804 2.36960 2.38533 2.40744 2.45440 2.47688 2.49977 2.51963 2.59539 2.64036 2.65027 2.67113 2.68042 2.68697 2.70911 2.72562 2.74354 2.75550 2.76716 2.78415 2.79559 2.81180 2.83520 2.84711 2.91446 3.07751 3.08219 3.09188 3.10103 3.10942 3.11645 3.11912 3.13312 3.13447 3.14418 3.14638 3.15061 3.16411 3.16763 3.17159 3.18438 3.20304 3.23150 3.26648 3.31988 3.32604 3.33399 3.33776 3.35009 3.35570 3.36367 3.38019 3.56458 3.68134 3.70260 3.71646 3.72840 3.73957 3.75720 3.76683 3.77588 3.79533 3.81560 3.81959 3.82984 3.85510 3.85967 3.89109 3.89614 3.90880 3.91678 3.91885 3.92651 3.93154 3.94386 3.95815 3.97377 3.99362 4.00095 4.12400 4.24814 4.26358 4.39082 4.67259 4.67863 5.01822 5.02723 5.03729 5.04357 5.04675 5.04864 5.06503 5.09336 5.27895 5.34970 5.37123 5.38030 5.39934 5.41205 5.43064 5.45077 5.46932 5.50560 5.62230 5.67225 5.68749 5.69071 5.69999 5.70778 5.71649 5.74651 5.77197 6.35249 6.37184 6.37967 6.43002 6.43889 6.47497 6.50919 6.62010 6.66290 14.61033 49.88729 49.89920 49.91361 49.92047 49.92696 49.94024 49.95518 49.96495 50.01935 66.85217 66.86321 66.88340 1-A. -2.6367 -3.8558 -2.9681 5.5343 -119.8181 -108.1373 -107.4772 -2.2529 5.2889 1.0436 -8.0072 3.6736 4.3336 -2.2529 5.2889 1.0436 -31.1230 -94.3789 -41.8943 -11.6658 -44.2144 -59.9477 -12.3539 8.9682 7.5495 0.2432 -2777.8736 -1663.9252 -971.9388 88.1775 154.6034 -49.1881 74.6130 -39.3707 18.5632 -677.6694 -622.0593 -492.7913 -4.5846 19.3407 -40.8876 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5529,-1.2006,.7615;.5491,-1.042,1.7004;-.1252,-2.1915,-.1769;-1.6509,-1.6961,1.4909;-.9054,.035,.1302;-.2858,.2983,-.584;.0064,.6501,4.47;-.7683,1.5476,1.1559;1.2269,.0613,-2.0925;-3.1205,-.1433,-1.509;-2.3827,-.124,-.858;2.9147,.2037,.7183;2.1755,-.2256,1.1779;-3.4363,-1.0552,-1.5017;2.5465,1.0739,.45;-.5151,2.3496,1.6596;-.1307,1.984,2.4802;.6401,.8572,3.772;.5909,.1036,3.1598;.6404,.8449,-2.0749;-.0725,.688,-2.7326;1.6611,2.5751,-.1244;.9397,2.5995,.5394;1.2676,2.0977,-.8806;-1.5523,.429,-3.7192;-1.4476,-.3678,-4.2536;-2.167,.1737,-2.9943;2.2792,-1.3699,-1.5335;1.5167,-1.8272,-1.1442;2.6335,-.8424,-.7856; 0.000000 1.456410 0.000000 1.430137 2.302182 0.000000 1.408245 2.304724 2.314008 0.000000 1.431554 2.396020 2.379045 2.324640 0.000000 2.031836 2.777067 2.527915 3.185325 0.981453 0.000000 4.182200 3.290677 5.448408 4.138366 4.477002 5.074672 0.000000 2.784729 2.956079 4.021284 3.378319 1.832778 2.195685 3.519788 0.000000 3.592397 4.007832 3.251569 4.920457 3.080172 2.149404 6.700945 4.091702 0.000000 3.586878 4.957230 3.865431 3.683831 2.761446 3.014278 6.793759 3.936201 4.391126 0.000000 2.670222 3.997991 3.136026 2.919678 1.784509 2.156473 5.890235 3.075183 3.819358 0.984100 0.000000 3.741380 2.848177 3.972247 5.005045 3.868720 3.456625 4.767907 3.944891 3.281686 6.442405 5.536664 0.000000 2.927112 1.893262 3.315590 4.111111 3.264523 3.071966 4.038487 3.436658 3.417307 5.939166 4.993252 0.970573 0.000000 3.668405 5.112456 3.742924 3.543202 3.202700 3.549578 7.100817 4.577788 4.831219 0.965140 1.546445 6.844559 6.273802 0.000000 3.856967 3.166981 4.265320 5.135555 3.618929 3.113298 4.774109 3.422061 3.038223 6.118293 5.238583 0.982236 1.534976 6.643454 0.000000 3.662263 3.554940 4.913894 4.205513 2.801647 3.048723 3.325421 0.980328 4.727542 4.800285 3.993190 4.153919 3.755425 5.488222 3.530490 0.000000 3.643362 3.197992 4.949233 4.102809 3.149883 3.500803 2.399402 1.533269 5.142943 5.420197 4.545297 3.943147 3.449155 6.001698 3.481021 0.977190 0.000000 3.836806 2.811936 5.047159 4.119663 4.040722 4.488295 0.965279 3.050298 5.947277 6.559903 5.615842 3.863404 3.202943 6.934477 3.836245 2.832656 1.879456 0.000000 2.959903 1.855798 4.112585 3.324106 3.379664 3.850052 1.535254 2.819308 5.290838 5.969369 5.003735 3.372079 2.558684 6.268265 3.479761 2.918680 2.125694 0.972225 0.000000 3.695034 4.221579 3.661724 4.941852 2.812097 1.838335 6.578431 3.593947 0.978913 3.929527 3.399855 3.658611 3.752795 4.534148 3.171841 4.188845 4.758331 5.846921 5.287184 0.000000 4.000815 4.799052 3.850465 5.100367 3.052187 2.194046 7.203129 4.042720 1.578215 3.388050 3.083973 4.589791 4.602202 3.983646 4.139618 4.716855 5.371859 6.545703 5.958370 0.982514 0.000000 4.465677 4.201164 5.090525 5.641050 3.619899 3.030771 5.249021 2.932024 3.221947 5.671860 4.916889 2.811635 3.131228 6.407759 1.835089 2.823059 3.216225 4.378969 4.247326 2.799948 3.656321 0.000000 4.088752 3.842020 4.959876 5.105753 3.185683 2.838957 4.485621 2.098510 3.667675 5.310736 4.517627 3.110087 3.148984 6.055791 2.217510 1.853086 2.300314 3.684412 3.635641 3.162726 3.922265 0.980641 0.000000 4.109612 4.127350 4.564155 5.341712 3.161954 2.395575 5.684575 2.931627 2.370064 4.967074 4.273299 2.975987 3.234079 5.696741 2.110478 3.113543 3.641849 4.855774 4.556181 1.840983 2.685659 0.976998 1.541307 0.000000 4.871472 5.996000 4.631598 5.627741 3.923236 3.383845 8.339157 5.062880 3.241146 2.769832 3.030183 6.300463 6.189245 3.266472 5.881980 5.804879 6.547710 7.817185 7.212506 2.772099 1.797320 5.277670 5.390433 4.335188 0.000000 5.161934 6.316003 4.657726 5.899623 4.435560 3.906331 8.902355 5.778713 3.465180 3.222117 3.530447 6.638981 6.530613 3.464150 6.336801 6.574264 7.253327 8.382731 7.703045 3.252283 2.306390 5.947693 6.121883 4.982815 0.965147 0.000000 4.312770 5.558355 4.207244 4.886697 3.372437 3.059993 7.788833 4.589985 3.513405 1.793270 2.167689 6.293429 6.035210 2.312860 5.906750 5.396495 6.115085 7.357287 6.744171 3.029369 2.172552 5.353182 5.293644 4.468262 0.984150 1.548135 0.000000 3.649195 3.682223 2.880400 4.969841 3.857846 3.203710 6.729640 5.003216 1.862318 5.537355 4.872599 2.819624 2.944830 5.724249 3.158694 5.642637 5.759025 5.982879 5.200811 2.807865 3.347129 4.234412 4.674099 3.670636 4.763799 4.721500 4.928019 0.000000 2.882314 3.105571 1.940188 4.122483 3.310317 2.842651 6.319620 4.679897 2.133010 4.946973 4.264781 3.089922 2.896813 5.025522 3.466693 5.425502 5.511451 5.669549 4.807243 2.962139 3.372665 4.521167 4.771089 3.941594 4.597807 4.537118 4.582151 0.970626 0.000000 3.560217 3.250344 3.130664 4.926210 3.759272 3.140772 6.062244 4.588483 2.122114 5.841315 5.067948 1.853364 2.108504 6.115608 2.281724 5.107097 5.127891 5.256811 4.542391 2.912362 3.668160 3.614141 4.058502 3.243277 5.267210 5.376626 5.381043 0.981371 1.531568 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2242,-1.2643,-.8457;1.5515,-.7223,-1.1019;-.576,-.8804,-1.9671;.3467,-2.667,-.822;-.3166,-.8017,.3965;-.6592,.117,.3542;4.0431,-1.74,.7914;.8727,-.5663,1.771;-1.4084,1.9212,-.5421;-2.7425,-1.947,1.0513;-1.846,-1.6271,.8014;1.8409,2.1077,-.9629;1.8818,1.1407,-1.0358;-2.9967,-2.5542,.3455;1.5676,2.2583,-.0315;1.5432,-.2772,2.4251;2.3892,-.4659,1.9738;3.7131,-.8383,.6929;3.0379,-.8955,-.0044;-1.5293,1.7354,.4113;-2.4407,1.3863,.5251;.891,2.3639,1.671;1.186,1.4943,2.0149;-.0193,2.1957,1.3585;-3.9838,.5201,.8396;-4.5305,.5372,.0445;-3.6283,-.3964,.8878;-.6655,1.9848,-2.2487;-.7015,1.0192,-2.3411;.2279,2.1439,-1.875; 0.5082679 0.3846392 0.3433302 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.41D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -1.03736373e+00 -1.51697730e+00 -1.16774840e+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 29 30 5 9 9 9 8 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 0.000785851 0.007542411 -0.002016866 0.008782125 0.001909490 0.006008987 0.001659676 -0.006604796 -0.007600534 -0.009820038 -0.003517120 0.006428163 -0.002126705 0.004073209 -0.000848716 0.000115496 -0.000972389 0.001121813 -0.003122901 -0.000531155 0.001439435 -0.001025832 -0.004308466 -0.002762531 0.001684116 -0.000754845 -0.000231499 -0.001931246 0.001987440 -0.002694823 0.004871043 0.000241383 0.003408399 0.004292435 -0.000250031 -0.000951236 -0.004643472 -0.002625963 0.002128010 -0.002603914 -0.002611727 0.000874330 -0.000615259 0.001857215 0.000331896 0.000131844 0.004426225 0.000421604 0.000324063 -0.001358355 0.002921707 0.001506418 0.002982889 0.001803299 0.001989531 -0.003702998 -0.004826787 0.000604365 0.003491090 -0.000404556 -0.000918015 -0.000576570 -0.001104710 0.003478501 0.001014657 0.001146601 -0.001998935 0.000129398 0.001227541 -0.001277486 0.000082406 -0.004144663 0.000473076 0.002063106 -0.002790814 0.001188940 -0.003728495 0.000006712 -0.001756948 0.000986933 0.001586461 0.001257473 0.001100594 -0.002793266 -0.002276562 -0.003234732 0.000657212 0.000972360 0.000889198 0.001658830 0.009820038 0.003028550 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59560651460 -1012.59560871060 -0.000002195995 -1012.59560868870 0.000000021894 -1012.59560874807 -0.000000059365 -1012.59560874848 -0.000000000408 -1012.59560874862 -0.000000000140 -1012.59560875 6 1.009311870432e+03 -4.556752183313e+03 1.464873721387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT38703.200S Tue Aug 1 19:13:20 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 29 30 B F F F O 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 1.004762 -0.488985 -0.451456 -0.464706 -0.960147 0.471363 0.304779 0.367339 0.425849 -0.703151 0.369501 -0.744644 0.310510 0.309496 0.420193 -0.779228 0.381580 -0.633701 0.320831 -0.891171 0.419061 -0.718204 0.413882 0.306342 -0.685284 0.296990 0.408258 -0.717475 0.299298 0.408118 -1.00000 -24.64492 -24.64027 -24.63592 -19.12797 -19.12247 -19.12238 -19.11692 -19.11619 -19.11515 -19.11084 -19.11029 -19.10913 -6.85023 -1.19333 -1.15056 -1.14904 -1.02142 -1.01766 -1.01452 -1.00710 -1.00505 -1.00293 -0.99539 -0.99279 -0.98438 -0.57256 -0.54202 -0.53783 -0.53179 -0.52744 -0.52592 -0.52362 -0.51973 -0.51691 -0.51233 -0.49494 -0.48868 -0.43389 -0.42342 -0.42265 -0.41667 -0.41065 -0.40507 -0.40192 -0.40098 -0.39576 -0.39119 -0.37951 -0.37865 -0.37530 -0.36652 -0.35391 -0.32457 -0.32405 -0.32271 -0.31911 -0.31805 -0.31507 -0.31396 -0.31015 -0.30885 -0.00264 0.01855 0.02822 0.03261 0.06418 0.07409 0.08274 0.08509 0.08943 0.10471 0.11897 0.12793 0.13021 0.13451 0.13713 0.14387 0.14555 0.15464 0.15908 0.16246 0.16854 0.17523 0.17740 0.18601 0.19111 0.19739 0.20279 0.20359 0.21361 0.21943 0.22110 0.22532 0.23268 0.23402 0.23833 0.24301 0.24918 0.25480 0.26093 0.26568 0.26598 0.26929 0.27299 0.27585 0.28138 0.28412 0.29357 0.29702 0.30231 0.30534 0.30931 0.31154 0.31613 0.32257 0.33289 0.33733 0.35690 0.36633 0.37692 0.39013 0.41233 0.41583 0.43039 0.43814 0.44779 0.46398 0.48454 0.49047 0.50150 0.50740 0.51370 0.51952 0.53108 0.53615 0.54070 0.54880 0.56138 0.56435 0.57699 0.57949 0.59212 0.60699 0.61329 0.62339 0.63742 0.64082 0.65252 0.67187 0.67264 0.68563 0.70232 0.72047 0.76976 0.79756 0.94307 0.95420 0.96390 0.97236 0.97704 0.99091 0.99431 1.00145 1.01030 1.01562 1.03018 1.03141 1.03620 1.04872 1.05305 1.06558 1.06891 1.08132 1.09098 1.10275 1.10673 1.11033 1.11720 1.12252 1.13008 1.15571 1.17627 1.21145 1.22312 1.23606 1.24502 1.26495 1.27707 1.28456 1.30818 1.31132 1.31861 1.33423 1.33739 1.34058 1.35166 1.35774 1.36555 1.37059 1.38243 1.39049 1.40263 1.40442 1.41244 1.41796 1.42445 1.43027 1.43887 1.45718 1.46031 1.47497 1.48328 1.49345 1.50668 1.50802 1.52098 1.53698 1.54255 1.55798 1.57963 1.58566 1.60228 1.61188 1.63257 1.64150 1.64856 1.67002 1.67776 1.69842 1.71370 1.72008 1.72991 1.74527 1.75581 1.76978 1.78550 1.80409 1.84290 1.85688 2.02240 2.02976 2.03493 2.07552 2.08329 2.13863 2.18366 2.20275 2.21049 2.23291 2.25369 2.27001 2.28524 2.31957 2.33403 2.36755 2.38264 2.38713 2.41221 2.42770 2.43824 2.48780 2.53605 2.57385 2.60227 2.61993 2.65078 2.68638 2.69709 2.71087 2.72696 2.73450 2.74255 2.76326 2.77546 2.78120 2.80537 2.81523 2.84853 2.90787 3.06994 3.08465 3.08732 3.09600 3.10294 3.11034 3.11525 3.13215 3.13809 3.14168 3.14476 3.15352 3.15908 3.17337 3.17675 3.19931 3.22132 3.22384 3.25136 3.30907 3.31947 3.32341 3.33934 3.34394 3.36174 3.37129 3.38472 3.55312 3.69067 3.69806 3.70846 3.73042 3.73399 3.75947 3.77963 3.79037 3.79328 3.81199 3.81657 3.83445 3.85341 3.86056 3.88153 3.89405 3.90609 3.91885 3.92665 3.93148 3.94304 3.94678 3.95456 3.96327 3.98285 3.98745 4.09857 4.21723 4.23232 4.36825 4.64721 4.66767 5.00419 5.00867 5.02766 5.04720 5.05550 5.05585 5.06431 5.09914 5.24615 5.33444 5.36216 5.36846 5.39504 5.42379 5.43261 5.43985 5.47948 5.50340 5.64333 5.66760 5.67392 5.68516 5.70348 5.71774 5.73478 5.74230 5.77639 6.34314 6.35421 6.37008 6.41920 6.45548 6.46321 6.53181 6.63360 6.67732 14.56753 49.87878 49.89170 49.90735 49.91802 49.92400 49.93545 49.94998 49.96790 50.00052 66.84484 66.86003 66.87894 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 29 30 B F F F O 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 1.003789 -0.482530 -0.470902 -0.451320 -0.891775 0.467629 0.323033 0.359576 0.401221 -0.719435 0.385730 -0.701370 0.294329 0.311916 0.382474 -0.762681 0.385632 -0.682485 0.325049 -0.918406 0.465723 -0.767864 0.383188 0.378809 -0.726753 0.307312 0.421438 -0.713380 0.317269 0.374785 -1.00000 -1.41193371e+00 -2.00743948e+00 -1.03055576e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5888 -5.1024 -2.6194 6.7657 -91.4335 -113.7894 -118.6808 -8.5657 8.6974 -0.6209 16.5344 -5.8215 -10.7129 -8.5657 8.6974 -0.6209 -45.6209 -61.7044 -28.4122 -6.9032 -69.7368 -52.3386 5.1126 -24.0495 2.9557 -14.5243 -2082.7687 -1545.3605 -1225.0137 -130.0623 236.7115 -50.5840 -8.9052 -49.4643 54.0103 -535.2867 -627.0178 -531.2628 -2.0976 35.5744 -19.3452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5956087 8.689E-9 2.303E-5 -8.2241561,-6.3822625,14.6064186,2.4223805,0.5643371,5.6727806 C01 [X(B1F3H17O9)] -1.8095836 -1.9046343 -0.4280079 -0.000073395 0.000060125 -0.000002530 0.000018222 -0.000011071 0.000021439 0.000001068 -0.000012489 -0.000011240 0.000024568 0.000011118 -0.000012399 0.000033256 -0.000049359 0.000070528 -0.000027360 0.000020445 -0.000036470 0.000014220 0.000014290 -0.000005155 0.000020132 0.000016891 -0.000016940 -0.000003289 0.000021558 -0.000001298 0.000019769 0.000000848 -0.000007440 0.000003027 0.000015344 0.000005597 -0.000012973 -0.000002104 0.000014444 0.000006065 -0.000010580 -0.000015958 0.000001945 0.000012812 -0.000006560 0.000009232 -0.000000319 -0.000009077 -0.000066383 -0.000058884 0.000004446 0.000058890 0.000034417 -0.000029475 -0.000012165 -0.000004304 0.000046465 -0.000011780 -0.000008642 -0.000043854 0.000014159 -0.000029927 -0.000005348 -0.000004900 0.000006268 0.000020972 -0.000000445 -0.000028974 0.000004764 0.000017617 0.000002205 -0.000001660 0.000000005 0.000011992 -0.000002709 -0.000010020 -0.000008965 -0.000002070 0.000002589 0.000006075 0.000005170 -0.000016762 0.000000142 0.000007359 -0.000011608 -0.000006519 0.000001492 0.000013024 -0.000004648 0.000002543 -0.000006709 0.000002256 0.000004965 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5529,-1.2006,.7615;.5491,-1.042,1.7004;-.1252,-2.1915,-.1769;-1.6509,-1.6961,1.4909;-.9054,.035,.1302;-.2858,.2983,-.584;.0064,.6501,4.47;-.7683,1.5476,1.1559;1.2269,.0613,-2.0925;-3.1205,-.1433,-1.509;-2.3827,-.124,-.858;2.9147,.2037,.7183;2.1755,-.2256,1.1779;-3.4363,-1.0552,-1.5017;2.5465,1.0739,.45;-.5151,2.3496,1.6596;-.1307,1.984,2.4802;.6401,.8572,3.772;.5909,.1036,3.1598;.6404,.8449,-2.0749;-.0725,.688,-2.7326;1.6611,2.5751,-.1244;.9397,2.5995,.5394;1.2676,2.0977,-.8806;-1.5523,.429,-3.7192;-1.4476,-.3678,-4.2536;-2.167,.1737,-2.9943;2.2792,-1.3699,-1.5335;1.5167,-1.8272,-1.1442;2.6335,-.8424,-.7856; Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization acidity/ CONF24 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5529,-1.2006,.7615;.5491,-1.042,1.7004;-.1252,-2.1915,-.1769;-1.6509,-1.6961,1.4909;-.9054,.035,.1302;-.2858,.2983,-.584;.0064,.6501,4.47;-.7683,1.5476,1.1559;1.2269,.0613,-2.0925;-3.1205,-.1433,-1.509;-2.3827,-.124,-.858;2.9147,.2037,.7183;2.1755,-.2256,1.1779;-3.4363,-1.0552,-1.5017;2.5465,1.0739,.45;-.5151,2.3496,1.6596;-.1307,1.984,2.4802;.6401,.8572,3.772;.5909,.1036,3.1598;.6404,.8449,-2.0749;-.0725,.688,-2.7326;1.6611,2.5751,-.1244;.9397,2.5995,.5394;1.2676,2.0977,-.8806;-1.5523,.429,-3.7192;-1.4476,-.3678,-4.2536;-2.167,.1737,-2.9943;2.2792,-1.3699,-1.5335;1.5167,-1.8272,-1.1442;2.6335,-.8424,-.7856; Optimization acidity/ 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/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 R31 R32 1 1 1 1 2 5 5 5 6 7 8 9 9 10 10 10 12 12 12 15 16 16 17 18 20 21 22 22 25 25 28 28 2 3 4 5 19 6 8 11 20 18 16 20 28 11 14 27 13 15 30 22 17 23 18 19 21 25 23 24 26 27 29 30 1.4564 1.4301 1.4082 1.4316 1.8558 0.9815 1.8328 1.7845 1.8383 0.9653 0.9803 0.9789 1.8623 0.9841 0.9651 1.7933 0.9706 0.9822 1.8534 1.8351 0.9772 1.8531 1.8795 0.9722 0.9825 1.7973 0.9806 0.977 0.9651 0.9841 0.9706 0.9814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 1 6 6 8 11 11 14 13 13 15 8 8 17 16 7 7 17 2 6 6 9 15 15 23 21 21 26 9 9 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 19 6 8 11 8 11 11 14 27 27 15 30 30 17 23 23 18 17 19 19 18 9 21 21 23 24 24 26 27 27 29 30 30 105.7911 107.1194 112.1243 109.223 112.4738 109.8857 126.2438 113.395 116.5598 111.7862 97.9682 98.2504 116.4464 104.9967 98.3836 110.3191 103.6314 91.0961 102.7982 103.1222 90.1384 104.432 164.3318 110.8767 104.8178 90.6427 167.1243 94.4969 97.4603 107.1482 99.405 92.1103 103.8731 109.4908 98.4701 105.1557 92.2096 91.1295 103.369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 20 5 12 20 16 10 12 5 5 20 5 12 20 16 10 12 6 8 9 11 15 21 23 27 30 6 8 9 11 15 21 23 27 30 20 16 28 10 22 25 22 25 28 20 16 28 10 22 25 22 25 28 3 7 1 21 1 1 2 2 1 3 7 1 21 1 1 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0539 165.0799 171.5972 172.8132 173.2421 171.8442 173.3614 168.1521 171.0412 168.4845 191.0316 181.9494 182.649 173.6942 173.077 186.4903 176.186 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 8 8 1 1 6 6 11 11 1 1 8 8 11 11 11 11 14 14 13 13 30 30 13 13 15 15 8 8 17 17 6 6 9 9 6 6 21 21 8 23 16 16 7 17 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 16 16 17 17 18 18 2 2 2 5 5 5 5 5 5 5 5 5 19 10 10 10 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 22 22 22 22 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 17 17 18 18 19 19 19 19 19 6 8 11 6 8 11 6 8 11 18 14 27 14 27 14 27 17 23 17 23 17 23 9 21 9 21 9 21 21 26 21 26 23 24 23 24 9 29 9 29 15 24 15 24 26 27 26 27 29 30 29 30 18 18 7 19 2 2 -179.7085 -63.277 57.3486 77.2763 -35.3754 -172.7675 -41.8072 -154.4589 68.1489 -163.7135 83.6348 -53.7573 -74.6019 -0.919 -113.5638 117.5336 4.8888 -140.8531 106.5021 1.9308 105.4165 -117.1667 -13.681 140.4161 -116.0982 1.8838 109.7516 128.299 -123.8332 -114.3649 -6.4971 -5.4173 106.5984 -114.3099 -2.2943 23.1534 -80.868 115.9933 11.9719 92.8266 1.0247 -10.6151 -102.417 -67.654 25.3746 35.0123 128.041 -105.234 3.4479 -9.6449 99.0369 29.9788 -73.4582 -65.6648 -169.1017 18.1181 -75.4683 -109.9491 -3.8075 143.0202 31.2054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00027 0.00053 0.00157 0.00173 0.00188 0.00196 0.00272 0.00319 0.00356 0.00408 0.00453 0.00482 0.00507 0.00538 0.00601 0.00640 0.00683 0.00704 0.00771 0.00842 0.00908 0.00996 0.01056 0.01085 0.01120 0.01178 0.01240 0.01263 0.01350 0.01392 0.01475 0.01486 0.01569 0.01650 0.01687 0.01874 0.01920 0.01936 0.01963 0.02026 0.02066 0.02577 0.02816 0.03319 0.03390 0.04190 0.04676 0.05244 0.05730 0.05926 0.06115 0.06447 0.06726 0.07047 0.07181 0.08421 0.09735 0.10668 0.12936 0.15942 0.16845 0.20337 0.24123 0.28924 0.34011 0.38333 0.43130 0.43652 0.44566 0.44988 0.45812 0.45935 0.46313 0.47006 0.47256 0.48172 0.49256 0.49656 0.49813 0.52640 0.52684 0.52752 0.54867 Angle between quadratic step and forces= 76.69 degrees. 1 2 3 0.00147051 0.00000692 0.00000000 0.00001999 0.00000247 0.00000247 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 2.75222 2.70257 2.66120 2.70524 3.50695 1.85468 3.46345 3.37223 3.47395 1.82411 1.85255 1.84988 3.51927 1.85968 1.82385 3.38879 1.83412 1.85616 3.50235 3.46782 1.84662 3.50182 3.55166 1.83724 1.85668 3.39644 1.85314 1.84626 1.82386 1.85977 1.83422 1.85452 1.84640 1.86959 1.95694 1.90630 1.96304 1.91787 2.20337 1.97912 2.03435 1.95104 1.70987 1.71479 2.03237 1.83254 1.71712 1.92543 1.80871 1.58993 1.79417 1.79982 1.57321 1.82268 2.86813 1.93516 1.82942 1.58201 2.91687 1.64928 1.70100 1.87009 1.73494 1.60763 1.81293 1.91097 1.71863 1.83531 1.60936 1.59051 1.80413 3.19547 3.14253 2.88119 2.99494 3.01616 3.02365 2.99925 3.02573 2.93481 2.98523 2.94061 3.33413 3.17562 3.18783 3.03153 3.02076 3.25487 3.07503 -3.13651 -1.10439 1.00092 1.34873 -0.61742 -3.01536 -0.72967 -2.69582 1.18942 -2.85734 1.45970 -0.93824 -1.30205 -0.01604 -1.98206 2.05135 0.08533 -2.45835 1.85881 0.03370 1.83987 -2.04494 -0.23878 2.45072 -2.02630 0.03288 1.91553 2.23924 -2.16130 -1.99604 -0.11340 -0.09455 1.86049 -1.99508 -0.04004 0.40410 -1.41141 2.02447 0.20895 1.62013 0.01789 -0.18527 -1.78751 -1.18079 0.44287 0.61108 2.23474 -1.83668 0.06018 -0.16834 1.72852 0.52323 -1.28209 -1.14607 -2.95138 0.31622 -1.31717 -1.91897 -0.06645 2.49617 0.54464 0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 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 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00004 -0.00013 -0.00029 -0.00148 0.00014 -0.00282 -0.00001 -0.00195 -0.00004 0.00005 -0.00006 0.00055 -0.00000 -0.00001 -0.00174 -0.00002 0.00004 -0.00051 -0.00091 -0.00010 0.00131 0.00177 0.00009 -0.00001 0.00005 -0.00006 -0.00000 -0.00002 0.00010 -0.00004 0.00003 -0.00009 -0.00015 -0.00004 0.00005 0.00003 0.00018 -0.00126 0.00034 0.00163 0.00048 0.00032 -0.00175 -0.00157 0.00003 0.00127 -0.00102 0.00015 -0.00042 -0.00046 0.00017 -0.00046 -0.00455 -0.00099 -0.00091 0.00014 -0.00094 0.00220 0.00111 0.00036 0.00021 0.00094 0.00076 -0.00014 -0.00084 -0.00080 0.00008 0.00023 -0.00004 -0.00003 -0.00004 0.00032 -0.00058 -0.00043 0.00044 0.00001 -0.00106 -0.00019 0.00001 0.00160 0.00167 0.00022 -0.00034 0.00017 -0.00001 -0.00010 -0.00002 0.00043 -0.00340 -0.00346 -0.00336 0.00192 0.00016 0.00025 0.00204 0.00028 0.00037 0.00183 0.00006 0.00015 -0.01100 0.00070 0.00143 0.00018 0.00090 -0.00075 -0.00002 0.00431 -0.00031 0.00281 -0.00180 0.00492 0.00031 -0.00140 -0.00095 0.00036 0.00081 -0.00144 -0.00099 -0.00080 -0.00211 -0.00115 -0.00245 0.00088 0.00086 0.00045 0.00043 -0.00059 -0.00085 -0.00065 -0.00091 0.00180 0.00257 0.00179 0.00256 0.00155 0.00105 0.00288 0.00238 0.00024 0.00028 -0.00046 -0.00042 -0.01598 -0.01440 0.01241 0.01207 0.01201 0.01322 0.00029 0.00004 -0.00013 -0.00028 -0.00148 0.00014 -0.00282 -0.00001 -0.00195 -0.00004 0.00005 -0.00006 0.00055 -0.00000 -0.00001 -0.00174 -0.00002 0.00004 -0.00051 -0.00091 -0.00010 0.00131 0.00177 0.00009 -0.00001 0.00005 -0.00006 -0.00000 -0.00002 0.00010 -0.00004 0.00003 -0.00009 -0.00015 -0.00004 0.00005 0.00003 0.00018 -0.00126 0.00034 0.00163 0.00048 0.00032 -0.00175 -0.00157 0.00003 0.00127 -0.00102 0.00015 -0.00042 -0.00045 0.00016 -0.00046 -0.00456 -0.00100 -0.00091 0.00014 -0.00095 0.00220 0.00111 0.00036 0.00021 0.00093 0.00076 -0.00014 -0.00084 -0.00081 0.00008 0.00023 -0.00004 -0.00003 -0.00004 0.00031 -0.00058 -0.00043 0.00044 0.00001 -0.00106 -0.00019 0.00001 0.00160 0.00167 0.00022 -0.00034 0.00016 -0.00001 -0.00010 -0.00002 0.00043 -0.00340 -0.00346 -0.00336 0.00192 0.00016 0.00025 0.00204 0.00028 0.00037 0.00183 0.00006 0.00015 -0.01100 0.00070 0.00142 0.00018 0.00090 -0.00075 -0.00002 0.00431 -0.00031 0.00281 -0.00180 0.00492 0.00031 -0.00140 -0.00095 0.00036 0.00081 -0.00144 -0.00099 -0.00080 -0.00211 -0.00115 -0.00245 0.00088 0.00086 0.00044 0.00043 -0.00059 -0.00085 -0.00065 -0.00091 0.00180 0.00257 0.00179 0.00256 0.00155 0.00105 0.00288 0.00238 0.00024 0.00028 -0.00046 -0.00042 -0.01597 -0.01439 0.01242 0.01208 0.01201 0.01322 2.75250 2.70261 2.66107 2.70496 3.50547 1.85482 3.46063 3.37223 3.47200 1.82407 1.85260 1.84981 3.51982 1.85968 1.82384 3.38705 1.83410 1.85620 3.50184 3.46691 1.84652 3.50314 3.55343 1.83733 1.85667 3.39649 1.85308 1.84625 1.82384 1.85987 1.83418 1.85455 1.84632 1.86943 1.95690 1.90635 1.96307 1.91805 2.20211 1.97945 2.03598 1.95151 1.71018 1.71305 2.03081 1.83256 1.71839 1.92441 1.80886 1.58951 1.79371 1.79998 1.57275 1.81812 2.86713 1.93425 1.82956 1.58107 2.91907 1.65039 1.70136 1.87030 1.73588 1.60839 1.81278 1.91014 1.71782 1.83539 1.60960 1.59047 1.80410 3.19543 3.14285 2.88061 2.99450 3.01660 3.02365 2.99819 3.02554 2.93481 2.98683 2.94228 3.33435 3.17527 3.18799 3.03152 3.02067 3.25485 3.07546 -3.13991 -1.10785 0.99756 1.35065 -0.61726 -3.01511 -0.72763 -2.69554 1.18979 -2.85551 1.45977 -0.93809 -1.31305 -0.01534 -1.98064 2.05153 0.08623 -2.45910 1.85879 0.03801 1.83956 -2.04213 -0.24058 2.45565 -2.02599 0.03147 1.91458 2.23960 -2.16048 -1.99749 -0.11439 -0.09535 1.85839 -1.99623 -0.04249 0.40498 -1.41055 2.02491 0.20938 1.61954 0.01704 -0.18592 -1.78843 -1.17899 0.44544 0.61287 2.23729 -1.83513 0.06123 -0.16545 1.73090 0.52347 -1.28181 -1.14652 -2.95180 0.30025 -1.33156 -1.90656 -0.05437 2.50819 0.55786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.004820 0.001471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.382543e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1069.9938798535 30 30 30 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) -0.0335754624 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.456410 0.000000 1.430137 2.302182 0.000000 1.408245 2.304724 2.314008 0.000000 1.431554 2.396020 2.379045 2.324640 0.000000 2.031836 2.777067 2.527915 3.185325 0.981453 0.000000 4.182200 3.290677 5.448408 4.138366 4.477002 5.074672 0.000000 2.784729 2.956079 4.021284 3.378319 1.832778 2.195685 3.519788 0.000000 3.592397 4.007832 3.251569 4.920457 3.080172 2.149404 6.700945 4.091702 0.000000 3.586878 4.957230 3.865431 3.683831 2.761446 3.014278 6.793759 3.936201 4.391126 0.000000 2.670222 3.997991 3.136026 2.919678 1.784509 2.156473 5.890235 3.075183 3.819358 0.984100 0.000000 3.741380 2.848177 3.972247 5.005045 3.868720 3.456625 4.767907 3.944891 3.281686 6.442405 5.536664 0.000000 2.927112 1.893262 3.315590 4.111111 3.264523 3.071966 4.038487 3.436658 3.417307 5.939166 4.993252 0.970573 0.000000 3.668405 5.112456 3.742924 3.543202 3.202700 3.549578 7.100817 4.577788 4.831219 0.965140 1.546445 6.844559 6.273802 0.000000 3.856967 3.166981 4.265320 5.135555 3.618929 3.113298 4.774109 3.422061 3.038223 6.118293 5.238583 0.982236 1.534976 6.643454 0.000000 3.662263 3.554940 4.913894 4.205513 2.801647 3.048723 3.325421 0.980328 4.727542 4.800285 3.993190 4.153919 3.755425 5.488222 3.530490 0.000000 3.643362 3.197992 4.949233 4.102809 3.149883 3.500803 2.399402 1.533269 5.142943 5.420197 4.545297 3.943147 3.449155 6.001698 3.481021 0.977190 0.000000 3.836806 2.811936 5.047159 4.119663 4.040722 4.488295 0.965279 3.050298 5.947277 6.559903 5.615842 3.863404 3.202943 6.934477 3.836245 2.832656 1.879456 0.000000 2.959903 1.855798 4.112585 3.324106 3.379664 3.850052 1.535254 2.819308 5.290838 5.969369 5.003735 3.372079 2.558684 6.268265 3.479761 2.918680 2.125694 0.972225 0.000000 3.695034 4.221579 3.661724 4.941852 2.812097 1.838335 6.578431 3.593947 0.978913 3.929527 3.399855 3.658611 3.752795 4.534148 3.171841 4.188845 4.758331 5.846921 5.287184 0.000000 4.000815 4.799052 3.850465 5.100367 3.052187 2.194046 7.203129 4.042720 1.578215 3.388050 3.083973 4.589791 4.602202 3.983646 4.139618 4.716855 5.371859 6.545703 5.958370 0.982514 0.000000 4.465677 4.201164 5.090525 5.641050 3.619899 3.030771 5.249021 2.932024 3.221947 5.671860 4.916889 2.811635 3.131228 6.407759 1.835089 2.823059 3.216225 4.378969 4.247326 2.799948 3.656321 0.000000 4.088752 3.842020 4.959876 5.105753 3.185683 2.838957 4.485621 2.098510 3.667675 5.310736 4.517627 3.110087 3.148984 6.055791 2.217510 1.853086 2.300314 3.684412 3.635641 3.162726 3.922265 0.980641 0.000000 4.109612 4.127350 4.564155 5.341712 3.161954 2.395575 5.684575 2.931627 2.370064 4.967074 4.273299 2.975987 3.234079 5.696741 2.110478 3.113543 3.641849 4.855774 4.556181 1.840983 2.685659 0.976998 1.541307 0.000000 4.871472 5.996000 4.631598 5.627741 3.923236 3.383845 8.339157 5.062880 3.241146 2.769832 3.030183 6.300463 6.189245 3.266472 5.881980 5.804879 6.547710 7.817185 7.212506 2.772099 1.797320 5.277670 5.390433 4.335188 0.000000 5.161934 6.316003 4.657726 5.899623 4.435560 3.906331 8.902355 5.778713 3.465180 3.222117 3.530447 6.638981 6.530613 3.464150 6.336801 6.574264 7.253327 8.382731 7.703045 3.252283 2.306390 5.947693 6.121883 4.982815 0.965147 0.000000 4.312770 5.558355 4.207244 4.886697 3.372437 3.059993 7.788833 4.589985 3.513405 1.793270 2.167689 6.293429 6.035210 2.312860 5.906750 5.396495 6.115085 7.357287 6.744171 3.029369 2.172552 5.353182 5.293644 4.468262 0.984150 1.548135 0.000000 3.649195 3.682223 2.880400 4.969841 3.857846 3.203710 6.729640 5.003216 1.862318 5.537355 4.872599 2.819624 2.944830 5.724249 3.158694 5.642637 5.759025 5.982879 5.200811 2.807865 3.347129 4.234412 4.674099 3.670636 4.763799 4.721500 4.928019 0.000000 2.882314 3.105571 1.940188 4.122483 3.310317 2.842651 6.319620 4.679897 2.133010 4.946973 4.264781 3.089922 2.896813 5.025522 3.466693 5.425502 5.511451 5.669549 4.807243 2.962139 3.372665 4.521167 4.771089 3.941594 4.597807 4.537118 4.582151 0.970626 0.000000 3.560217 3.250344 3.130664 4.926210 3.759272 3.140772 6.062244 4.588483 2.122114 5.841315 5.067948 1.853364 2.108504 6.115608 2.281724 5.107097 5.127891 5.256811 4.542391 2.912362 3.668160 3.614141 4.058502 3.243277 5.267210 5.376626 5.381043 0.981371 1.531568 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2242,-1.2643,-.8457;1.5515,-.7223,-1.1019;-.576,-.8804,-1.9671;.3467,-2.667,-.822;-.3166,-.8017,.3965;-.6592,.117,.3542;4.0431,-1.74,.7914;.8727,-.5663,1.771;-1.4084,1.9212,-.5421;-2.7425,-1.947,1.0513;-1.846,-1.6271,.8014;1.8409,2.1077,-.9629;1.8818,1.1407,-1.0358;-2.9967,-2.5542,.3455;1.5676,2.2583,-.0315;1.5432,-.2772,2.4251;2.3892,-.4659,1.9738;3.7131,-.8383,.6929;3.0379,-.8955,-.0044;-1.5293,1.7354,.4113;-2.4407,1.3863,.5251;.891,2.3639,1.671;1.186,1.4943,2.0149;-.0193,2.1957,1.3585;-3.9838,.5201,.8396;-4.5305,.5372,.0445;-3.6283,-.3964,.8878;-.6655,1.9848,-2.2487;-.7015,1.0192,-2.3411;.2279,2.1439,-1.875; 0.5082679 0.3846392 0.3433302 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= 388 RedAO= T EigKep= 1.41D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59560874860 -1012.59560875 1 1.009311848281e+03 -4.556752156035e+03 1.464873716260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.63D+01 1.06D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.37D+00 1.45D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.16D-02 2.11D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.21D-04 7.92D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.20D-07 3.97D-05. 64 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.99D-10 1.69D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.04D-13 4.21D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.81D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 523 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.600 -0.939 118.673 0.989 -0.841 115.993 113.995 -0.807 111.750 2.269 -0.218 108.413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9479.200S Tue Aug 1 19:33:06 2023 -24.64492 -24.64027 -24.63592 -19.12797 -19.12247 -19.12238 -19.11692 -19.11619 -19.11515 -19.11084 -19.11029 -19.10913 -6.85023 -1.19332 -1.15056 -1.14904 -1.02142 -1.01766 -1.01452 -1.00710 -1.00505 -1.00293 -0.99539 -0.99279 -0.98438 -0.57256 -0.54202 -0.53783 -0.53179 -0.52744 -0.52592 -0.52362 -0.51973 -0.51691 -0.51233 -0.49494 -0.48868 -0.43389 -0.42342 -0.42265 -0.41667 -0.41065 -0.40507 -0.40192 -0.40098 -0.39576 -0.39119 -0.37951 -0.37865 -0.37530 -0.36652 -0.35391 -0.32457 -0.32405 -0.32271 -0.31911 -0.31805 -0.31507 -0.31396 -0.31015 -0.30885 -0.00264 0.01855 0.02822 0.03261 0.06418 0.07409 0.08274 0.08509 0.08943 0.10471 0.11897 0.12793 0.13021 0.13451 0.13713 0.14387 0.14555 0.15464 0.15908 0.16246 0.16854 0.17523 0.17740 0.18601 0.19111 0.19739 0.20279 0.20359 0.21361 0.21943 0.22110 0.22532 0.23268 0.23402 0.23833 0.24301 0.24918 0.25480 0.26093 0.26568 0.26598 0.26929 0.27299 0.27585 0.28138 0.28412 0.29357 0.29702 0.30231 0.30534 0.30931 0.31154 0.31613 0.32257 0.33289 0.33733 0.35690 0.36633 0.37692 0.39013 0.41233 0.41583 0.43039 0.43814 0.44779 0.46398 0.48454 0.49047 0.50150 0.50740 0.51370 0.51952 0.53108 0.53615 0.54070 0.54880 0.56138 0.56435 0.57699 0.57949 0.59212 0.60699 0.61329 0.62339 0.63742 0.64082 0.65252 0.67187 0.67264 0.68563 0.70232 0.72047 0.76976 0.79756 0.94307 0.95420 0.96390 0.97236 0.97704 0.99091 0.99431 1.00145 1.01030 1.01562 1.03018 1.03141 1.03620 1.04872 1.05305 1.06558 1.06891 1.08132 1.09098 1.10275 1.10673 1.11033 1.11720 1.12252 1.13008 1.15571 1.17627 1.21145 1.22312 1.23606 1.24502 1.26495 1.27707 1.28456 1.30818 1.31132 1.31861 1.33423 1.33739 1.34058 1.35166 1.35774 1.36555 1.37059 1.38243 1.39049 1.40263 1.40442 1.41244 1.41796 1.42445 1.43027 1.43887 1.45718 1.46031 1.47497 1.48328 1.49345 1.50668 1.50802 1.52098 1.53698 1.54255 1.55798 1.57963 1.58566 1.60228 1.61188 1.63257 1.64150 1.64856 1.67002 1.67776 1.69842 1.71370 1.72008 1.72991 1.74527 1.75581 1.76978 1.78550 1.80409 1.84290 1.85688 2.02240 2.02976 2.03493 2.07552 2.08329 2.13863 2.18366 2.20275 2.21049 2.23291 2.25369 2.27001 2.28524 2.31957 2.33403 2.36755 2.38264 2.38713 2.41221 2.42770 2.43824 2.48780 2.53605 2.57385 2.60227 2.61993 2.65078 2.68638 2.69709 2.71087 2.72696 2.73450 2.74255 2.76326 2.77546 2.78120 2.80537 2.81523 2.84853 2.90787 3.06994 3.08465 3.08732 3.09600 3.10294 3.11034 3.11525 3.13215 3.13809 3.14168 3.14476 3.15352 3.15908 3.17337 3.17675 3.19931 3.22132 3.22384 3.25136 3.30907 3.31947 3.32341 3.33934 3.34394 3.36174 3.37129 3.38472 3.55312 3.69067 3.69806 3.70846 3.73042 3.73399 3.75947 3.77963 3.79037 3.79328 3.81199 3.81657 3.83445 3.85341 3.86056 3.88153 3.89405 3.90609 3.91885 3.92665 3.93148 3.94304 3.94678 3.95456 3.96327 3.98285 3.98745 4.09857 4.21723 4.23232 4.36825 4.64721 4.66767 5.00419 5.00867 5.02766 5.04720 5.05550 5.05585 5.06431 5.09914 5.24615 5.33444 5.36216 5.36846 5.39504 5.42380 5.43261 5.43985 5.47948 5.50340 5.64333 5.66760 5.67392 5.68516 5.70348 5.71774 5.73478 5.74230 5.77639 6.34314 6.35421 6.37008 6.41920 6.45548 6.46321 6.53181 6.63360 6.67732 14.56753 49.87878 49.89170 49.90735 49.91802 49.92400 49.93545 49.94998 49.96790 50.00052 66.84484 66.86003 66.87894 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 29 30 B F F F O 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 1.003788 -0.482529 -0.470902 -0.451320 -0.891776 0.467629 0.323033 0.359576 0.401220 -0.719435 0.385730 -0.701370 0.294329 0.311916 0.382474 -0.762681 0.385632 -0.682485 0.325049 -0.918406 0.465723 -0.767863 0.383188 0.378809 -0.726753 0.307312 0.421438 -0.713380 0.317269 0.374785 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.003788 -0.482529 -0.470902 -0.451320 -0.424147 -0.021789 -0.024567 -0.017473 -0.034403 -0.051463 -0.005866 0.001998 -0.021327 -1.00000 -1.41193318e+00 -2.00743913e+00 -1.03055593e+00 1.22599979e+02 -9.39256443e-01 1.18672990e+02 9.88729628e-01 -8.40852564e-01 1.15992731e+02 -15.0477 -0.0010 -0.0007 0.0008 8.7758 12.0963 28.9469 30.9917 37.0848 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 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9250 30.9277 36.8224 46.6934 52.5992 60.2572 69.0082 72.1650 80.3537 87.0109 127.8635 140.0527 143.9129 150.3653 155.3978 176.7625 182.5383 189.3681 191.3140 206.6204 209.2410 215.7190 218.8145 227.9210 250.9766 257.5344 297.3772 308.7223 355.3910 362.1364 405.5413 442.4186 450.4438 453.5553 466.4882 478.0952 497.4787 509.3814 512.2843 517.4710 547.4063 577.2952 588.4912 629.8850 642.4444 662.3137 690.1822 706.5776 722.4122 732.4219 740.3146 765.0366 795.1017 837.2753 871.0288 886.7756 952.7004 1062.2375 1235.6644 1600.2673 1618.5028 1620.7948 1624.4316 1648.5941 1652.2594 1662.9700 1663.4231 3364.8390 3413.5629 3423.8704 3428.9909 3457.6952 3470.0543 3493.5703 3518.4898 3528.4468 3561.5492 3582.8365 3677.3905 3715.9569 3722.6798 3829.1695 3832.0433 3833.4046 5.9011 5.8680 6.3483 7.3617 8.1389 8.5743 8.1458 7.0074 8.5361 8.0613 7.6335 7.8970 7.1317 6.9935 7.3894 6.7017 8.4889 7.9195 7.5802 6.5979 6.6565 5.7699 3.7621 1.2869 1.1300 4.4274 1.1496 1.0884 7.4075 6.6460 1.1456 1.1178 1.1176 1.1314 1.0581 1.1407 1.3844 3.9299 3.2114 3.6634 1.0556 1.0422 1.0578 1.0473 1.0453 1.0562 1.0736 1.0377 1.1119 4.2746 1.1651 1.0452 1.0616 1.0424 5.8804 1.1293 5.1431 9.3146 1.2510 1.0777 1.0718 1.0734 1.0707 1.0730 1.0743 1.0705 1.0721 1.0649 1.0589 1.0669 1.0630 1.0630 1.0680 1.0619 1.0680 1.0732 1.0690 1.0692 1.0574 1.0659 1.0669 1.0667 1.0670 1.0723 0.0029 0.0033 0.0051 0.0095 0.0133 0.0183 0.0229 0.0215 0.0325 0.0360 0.0735 0.0913 0.0870 0.0932 0.1051 0.1234 0.1667 0.1673 0.1635 0.1660 0.1717 0.1582 0.1061 0.0394 0.0419 0.1730 0.0599 0.0611 0.5512 0.5135 0.1110 0.1289 0.1336 0.1371 0.1357 0.1536 0.2019 0.6008 0.4965 0.5780 0.1864 0.2046 0.2158 0.2448 0.2542 0.2730 0.3013 0.3052 0.3419 1.3510 0.3762 0.3604 0.3954 0.4306 2.6286 0.5232 2.7503 6.1923 1.1254 1.6260 1.6543 1.6614 1.6646 1.7182 1.7279 1.7442 1.7478 7.1038 7.2696 7.3690 7.3643 7.4876 7.5767 7.6360 7.7902 7.8724 7.9892 8.0868 8.4246 8.6720 8.7116 9.2153 9.2317 9.2843 6.8143 8.4801 0.6321 5.4521 2.7611 3.5289 5.4750 2.3935 1.7672 0.3336 26.5329 24.9029 4.5055 12.4691 41.4059 17.0717 20.3260 33.4591 43.6846 114.0647 10.6582 39.0974 24.9081 149.0666 113.9243 32.6704 145.9728 124.8418 6.4387 34.7961 116.6157 39.7334 30.8267 192.7154 23.7296 184.1234 74.1045 45.5599 3.1717 55.2696 105.8459 71.2710 271.7113 354.7741 67.3391 489.7492 428.7744 217.0275 363.6926 131.1074 423.2909 20.3599 516.2061 121.5595 528.0409 64.7182 559.6385 768.2553 151.5364 142.1559 98.0716 154.5316 62.5777 158.7366 200.4933 135.8824 123.4715 136.1884 1301.9559 1505.1334 1779.5630 274.0459 725.7319 1595.0461 181.6323 1209.0711 631.5095 506.6637 433.1966 38.9508 861.0716 83.1116 168.4275 167.1728 0.01 0.05 -0.08 0.03 0.02 -0.04 0.05 0.07 -0.10 -0.02 0.05 -0.08 -0.01 0.06 -0.09 -0.02 0.05 -0.10 -0.24 -0.26 0.14 -0.11 0.02 -0.01 -0.04 0.05 -0.07 0.18 -0.03 0.35 0.13 -0.01 0.18 0.01 0.02 -0.00 0.01 0.02 -0.01 0.14 -0.17 0.48 -0.01 0.01 -0.01 -0.13 -0.00 0.02 -0.12 -0.06 0.07 -0.10 -0.21 0.12 -0.06 -0.10 0.07 -0.04 0.04 -0.07 -0.01 -0.02 -0.07 -0.05 0.01 -0.03 -0.07 0.01 -0.01 -0.04 0.02 -0.05 0.06 -0.11 0.01 0.06 -0.23 0.01 0.10 -0.09 0.13 0.03 0.07 -0.05 0.02 0.07 -0.07 0.02 0.06 -0.03 0.07 -0.00 -0.04 0.06 0.03 0.02 0.11 -0.03 -0.08 0.11 -0.00 -0.03 -0.00 -0.02 -0.06 0.00 -0.01 -0.07 -0.15 -0.16 0.17 -0.08 0.02 0.01 -0.07 -0.04 -0.02 -0.04 0.01 -0.19 -0.04 0.01 -0.16 -0.06 0.04 -0.09 -0.03 0.04 -0.08 -0.12 0.17 -0.30 -0.04 0.04 -0.08 -0.10 0.03 0.03 -0.09 -0.02 0.08 -0.05 -0.12 0.16 -0.01 -0.04 0.11 0.01 -0.02 -0.01 0.00 0.03 0.10 0.00 0.03 -0.07 -0.01 0.03 -0.05 -0.00 0.03 -0.07 0.03 0.08 0.38 -0.14 0.18 0.49 0.00 0.07 0.20 -0.09 -0.05 -0.04 -0.05 -0.05 -0.02 -0.09 -0.01 -0.05 0.00 -0.05 -0.08 0.02 -0.07 -0.04 0.04 -0.04 -0.10 -0.02 -0.06 -0.08 -0.02 -0.05 -0.09 0.00 -0.04 -0.09 0.29 0.50 -0.03 -0.08 -0.11 -0.03 0.02 -0.02 -0.07 -0.02 0.10 0.16 -0.02 0.03 0.04 0.03 -0.07 0.08 0.02 -0.07 0.05 -0.13 0.06 0.23 0.01 -0.09 0.08 -0.12 -0.14 0.03 -0.09 0.00 0.02 -0.02 0.39 0.02 0.01 0.20 0.01 0.04 -0.02 -0.06 0.02 0.03 -0.02 -0.04 -0.09 0.07 -0.10 -0.11 0.07 -0.03 -0.06 0.00 0.02 0.11 0.15 -0.04 0.09 0.19 0.01 0.11 0.16 0.09 -0.03 -0.05 0.08 -0.03 -0.06 0.07 -0.04 -0.00 0.04 -0.03 -0.03 0.01 0.03 -0.05 0.03 -0.12 -0.05 0.12 -0.03 0.02 0.01 -0.02 -0.05 -0.01 -0.03 -0.07 -0.09 -0.25 -0.07 0.09 0.07 -0.15 -0.02 -0.06 -0.06 -0.05 0.15 0.09 -0.04 0.07 0.02 -0.06 0.03 0.24 -0.06 0.03 0.28 -0.12 0.10 0.15 -0.13 0.08 0.21 0.10 0.10 -0.18 0.09 0.08 -0.18 0.09 -0.19 -0.16 0.06 -0.13 -0.14 -0.02 -0.07 -0.06 -0.05 0.01 -0.05 -0.23 0.10 0.21 -0.14 0.09 0.11 -0.18 0.03 0.10 -0.09 0.12 0.04 -0.10 0.09 0.05 -0.07 0.13 0.06 0.07 -0.09 -0.04 0.10 -0.09 -0.03 0.03 -0.06 0.05 -0.06 -0.03 -0.02 0.00 -0.19 -0.01 -0.03 0.11 -0.00 -0.25 -0.05 -0.09 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.03 0.07 0.16 0.03 0.20 -0.04 0.01 -0.00 -0.01 0.05 -0.16 -0.12 0.04 -0.09 -0.06 0.11 -0.16 0.12 0.03 -0.17 0.19 0.08 -0.05 -0.23 0.04 -0.05 0.08 0.02 0.29 -0.07 0.03 0.27 -0.04 0.02 0.05 0.01 0.01 -0.09 0.03 0.01 -0.05 -0.02 0.02 -0.06 -0.01 -0.10 0.23 0.01 -0.07 0.24 0.02 -0.08 0.18 -0.02 0.08 -0.11 0.16 -0.04 -0.07 0.25 0.07 -0.12 0.07 0.15 0.09 0.02 0.09 0.10 -0.02 0.15 0.00 0.07 -0.05 0.04 0.01 -0.10 0.07 -0.16 -0.15 -0.16 0.02 0.02 0.05 0.22 0.01 0.18 -0.01 0.03 0.18 -0.07 -0.16 0.00 -0.16 -0.08 -0.01 0.04 0.01 0.09 -0.12 0.15 -0.12 -0.16 0.13 0.03 -0.07 0.04 0.03 0.12 0.03 0.03 0.09 0.24 0.01 -0.31 0.02 0.00 0.11 -0.06 -0.10 0.07 -0.08 -0.07 0.02 -0.16 0.01 -0.09 -0.16 0.05 -0.09 -0.00 0.23 -0.10 0.06 0.09 -0.07 -0.03 -0.04 0.12 -0.06 -0.06 0.11 -0.01 -0.01 0.03 0.20 -0.07 0.09 0.07 -0.04 0.18 0.18 -0.08 0.01 0.12 -0.10 -0.11 0.10 -0.11 -0.05 0.09 -0.08 -0.04 -0.05 -0.02 0.01 -0.14 0.21 -0.00 -0.16 -0.04 0.08 0.17 -0.00 -0.12 -0.07 -0.19 0.07 -0.08 -0.18 0.12 -0.24 -0.02 -0.06 -0.07 0.01 0.07 0.13 -0.15 -0.02 -0.14 -0.10 0.07 -0.12 -0.17 0.05 0.23 0.15 -0.01 0.17 0.15 -0.03 -0.21 -0.08 0.08 0.16 0.14 -0.02 -0.07 0.09 0.03 -0.08 0.06 0.03 -0.16 0.01 -0.03 -0.17 0.09 -0.02 0.11 -0.21 -0.03 0.06 -0.10 -0.04 0.05 0.07 -0.09 0.04 0.07 -0.07 0.05 0.05 -0.09 0.03 0.00 0.04 -0.00 0.01 0.06 -0.03 -0.02 0.06 0.20 -0.00 -0.01 0.22 -0.00 -0.02 0.19 0.03 -0.01 -0.03 0.06 0.09 -0.00 0.05 0.20 0.07 0.09 0.03 -0.04 0.06 0.08 -0.12 0.05 0.05 -0.12 0.04 0.02 0.22 -0.02 -0.11 0.04 -0.10 -0.09 -0.13 0.00 -0.17 -0.07 -0.09 0.02 -0.09 -0.04 0.03 0.13 0.05 -0.03 0.13 0.05 -0.05 -0.07 -0.03 -0.02 0.04 0.00 -0.04 0.07 -0.13 -0.11 0.07 -0.11 -0.12 0.20 -0.02 -0.08 0.16 -0.02 -0.04 -0.17 0.06 -0.16 -0.15 -0.00 -0.16 -0.10 -0.15 -0.13 -0.07 -0.14 -0.13 -0.10 -0.16 -0.14 -0.07 -0.06 0.15 -0.24 -0.10 0.26 -0.07 -0.07 0.12 0.15 0.06 -0.09 0.16 0.06 -0.09 0.12 0.06 -0.04 0.01 -0.01 -0.07 0.00 0.00 -0.04 0.07 -0.16 -0.16 0.06 -0.01 0.09 -0.08 0.07 -0.14 -0.06 0.08 -0.14 0.00 0.05 -0.01 -0.09 0.07 -0.14 -0.09 0.09 0.19 -0.01 0.01 0.02 -0.03 0.04 -0.04 0.26 -0.03 0.01 0.23 -0.03 -0.00 -0.01 -0.04 0.07 0.19 -0.03 -0.01 -0.10 0.06 -0.13 -0.09 0.03 -0.11 -0.03 0.03 -0.03 0.00 0.00 -0.05 -0.16 0.15 0.20 -0.13 0.06 0.14 0.08 0.05 -0.13 0.04 0.05 -0.11 0.03 0.10 -0.03 -0.16 -0.07 -0.00 -0.09 -0.08 -0.05 -0.10 -0.04 -0.00 0.05 -0.08 0.37 0.04 -0.08 0.29 0.10 -0.10 0.25 -0.06 -0.03 0.01 -0.05 0.04 0.20 0.09 -0.05 -0.11 -0.01 -0.02 0.01 -0.24 -0.07 -0.06 -0.11 -0.02 -0.03 0.12 0.03 0.02 -0.08 0.01 -0.19 0.13 0.09 0.04 -0.13 -0.22 0.06 -0.15 -0.19 -0.00 -0.12 0.06 0.01 -0.10 0.05 0.07 -0.20 -0.17 0.05 -0.04 0.11 0.02 -0.08 0.01 -0.20 -0.07 -0.01 -0.16 0.10 0.02 -0.00 0.11 -0.02 -0.01 0.15 0.17 0.06 0.18 0.10 0.08 0.11 0.10 0.13 0.07 0.05 0.02 0.11 0.15 0.09 0.27 0.02 -0.07 0.31 0.07 -0.10 0.12 -0.03 -0.02 -0.08 -0.06 -0.04 -0.06 -0.06 0.01 -0.08 -0.02 -0.05 0.01 -0.05 0.04 0.01 -0.03 0.01 0.05 -0.16 -0.01 0.09 -0.05 0.22 -0.03 0.04 -0.02 -0.06 0.03 -0.08 -0.02 0.02 -0.10 -0.11 0.03 -0.12 0.01 0.09 0.02 0.01 -0.00 -0.01 0.01 0.02 -0.00 -0.09 -0.08 -0.04 -0.15 -0.09 -0.03 0.03 0.00 -0.02 -0.02 -0.06 -0.02 -0.11 -0.02 -0.09 -0.11 -0.03 -0.07 -0.06 0.01 -0.08 -0.08 -0.01 -0.06 0.06 -0.17 -0.02 0.02 -0.06 -0.04 0.05 0.02 -0.01 0.02 -0.00 -0.02 0.04 0.05 0.02 -0.01 -0.01 0.01 -0.04 -0.02 0.03 -0.01 -0.01 0.01 0.03 0.49 0.00 -0.07 0.53 -0.25 0.05 0.29 0.07 0.03 -0.06 -0.03 -0.01 0.04 -0.06 -0.06 -0.06 0.05 0.17 -0.05 -0.10 0.04 -0.14 0.02 0.07 -0.15 0.04 -0.04 -0.03 0.10 0.13 -0.06 0.16 -0.03 0.15 -0.02 -0.12 -0.07 0.04 -0.10 -0.16 0.02 -0.03 -0.21 -0.01 -0.11 -0.21 -0.01 -0.21 -0.03 0.03 -0.09 -0.18 -0.03 0.13 0.05 0.11 0.12 0.09 0.07 0.03 -0.01 0.05 0.05 0.00 0.03 -0.10 0.32 0.01 -0.03 0.12 -0.01 -0.23 -0.07 -0.13 -0.16 -0.01 -0.05 -0.21 -0.14 -0.15 0.17 0.09 -0.03 0.12 0.10 0.01 0.07 0.05 0.00 -0.01 0.18 0.10 -0.10 0.20 -0.03 0.03 0.04 0.07 0.04 -0.08 0.03 0.08 -0.17 0.08 0.14 -0.00 -0.02 -0.10 -0.10 0.03 0.02 -0.06 0.01 0.05 -0.05 -0.00 -0.12 0.01 -0.29 -0.00 -0.04 0.16 0.03 -0.01 -0.01 0.01 0.02 -0.00 0.02 -0.01 -0.00 0.01 0.33 -0.00 0.20 0.35 -0.06 -0.01 0.03 -0.01 -0.08 0.21 -0.00 0.02 -0.02 0.12 -0.01 0.00 0.05 -0.19 -0.01 -0.22 -0.33 -0.04 -0.09 0.01 0.02 -0.00 0.02 -0.01 0.01 -0.17 -0.01 -0.11 -0.11 0.04 -0.06 -0.16 -0.09 -0.12 0.15 0.06 -0.03 0.14 0.08 -0.02 0.09 0.04 -0.02 -0.02 0.01 0.13 0.09 0.01 0.10 -0.01 0.12 0.07 -0.04 0.01 0.01 -0.07 0.02 -0.04 -0.14 -0.02 0.06 -0.04 0.01 0.03 0.00 0.03 0.02 -0.04 0.03 0.01 0.17 -0.03 0.20 -0.08 -0.05 -0.26 0.06 -0.08 -0.01 0.14 0.10 -0.05 0.15 0.11 -0.01 0.07 0.07 -0.02 0.07 0.07 -0.04 0.15 0.12 -0.07 -0.03 0.04 -0.05 -0.15 -0.09 -0.16 -0.09 -0.06 -0.04 0.23 -0.01 0.15 0.31 0.01 0.08 0.07 -0.16 -0.02 0.04 -0.08 0.00 -0.22 -0.02 -0.11 -0.20 -0.01 -0.12 -0.20 -0.05 -0.15 0.22 0.08 -0.04 0.22 0.11 -0.04 0.18 0.06 -0.04 -0.08 -0.01 0.18 -0.06 -0.01 0.11 -0.03 -0.00 0.06 -0.02 -0.11 -0.06 -0.05 -0.11 -0.11 -0.12 -0.15 -0.01 -0.07 -0.12 -0.02 0.02 -0.07 -0.03 0.07 -0.07 -0.04 0.08 -0.00 0.34 0.12 -0.01 -0.03 -0.03 0.08 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.06 0.35 0.03 0.11 0.36 -0.04 -0.01 -0.01 0.02 -0.03 0.22 0.07 0.11 0.06 -0.05 0.13 0.02 -0.02 0.12 0.00 0.25 0.25 -0.01 0.13 -0.05 0.14 0.01 -0.02 0.06 -0.01 0.12 -0.07 0.01 0.13 -0.10 -0.03 0.10 -0.05 0.06 -0.10 -0.04 0.02 -0.11 -0.07 0.02 -0.05 -0.02 0.01 0.08 0.12 -0.08 0.11 0.12 -0.07 0.04 0.16 0.02 0.02 -0.04 -0.01 0.01 -0.04 -0.05 -0.04 -0.03 0.03 0.01 -0.04 -0.03 0.05 -0.04 0.01 0.07 -0.04 0.01 0.28 -0.06 -0.26 -0.10 -0.07 0.05 -0.01 0.06 0.02 -0.03 -0.04 0.01 -0.03 -0.05 0.02 0.09 0.04 -0.10 0.03 0.03 -0.02 -0.02 -0.05 0.02 0.09 0.14 -0.12 -0.17 -0.23 0.20 -0.13 -0.14 0.27 0.23 -0.06 -0.10 0.11 -0.01 0.02 0.00 0.10 0.03 0.02 0.07 0.04 -0.05 0.34 0.07 -0.09 0.36 0.10 -0.02 0.31 -0.00 -0.11 -0.03 0.01 -0.07 -0.04 -0.01 -0.08 -0.01 0.01 -0.02 0.05 -0.07 -0.03 0.04 -0.04 -0.01 0.05 -0.10 -0.08 0.06 -0.07 -0.05 0.04 -0.07 0.02 -0.09 -0.21 -0.09 0.05 0.10 -0.10 0.14 -0.13 -0.09 0.16 -0.13 -0.02 -0.02 0.10 0.24 0.05 0.32 0.02 -0.05 -0.08 -0.13 -0.12 0.05 -0.17 -0.05 -0.01 0.15 0.01 -0.05 0.02 0.00 -0.07 -0.15 -0.11 0.04 0.11 0.03 -0.08 0.32 -0.02 0.25 0.26 -0.01 0.11 0.05 0.00 0.11 0.07 0.06 0.08 0.07 -0.20 -0.10 0.03 -0.10 -0.07 -0.08 0.04 0.09 0.04 0.11 0.13 -0.02 -0.11 -0.01 0.04 0.05 -0.01 -0.00 0.07 0.02 -0.08 0.01 0.02 -0.14 0.04 0.07 -0.09 0.05 -0.05 -0.09 0.05 -0.07 -0.11 -0.05 -0.03 -0.15 0.11 0.20 -0.01 -0.10 -0.12 -0.01 -0.04 -0.09 -0.21 -0.11 -0.04 -0.06 -0.05 0.01 0.10 -0.00 -0.12 0.07 -0.05 0.27 0.00 -0.01 0.04 0.24 0.29 -0.09 0.26 0.28 -0.14 -0.11 -0.06 0.02 -0.11 -0.07 0.09 0.23 0.22 -0.03 -0.07 0.01 0.02 0.11 -0.01 0.18 0.07 -0.03 0.12 0.05 -0.01 -0.04 -0.04 -0.01 0.05 -0.01 0.01 0.04 -0.01 -0.02 0.03 0.02 0.07 -0.07 0.05 0.12 0.00 -0.00 0.02 -0.01 0.04 -0.13 0.01 0.06 -0.18 -0.01 0.19 -0.09 -0.01 0.11 0.02 -0.00 0.06 0.03 -0.06 0.09 -0.04 0.08 0.00 -0.06 0.02 -0.01 -0.01 0.10 0.01 -0.02 0.04 0.03 -0.06 -0.03 -0.03 -0.10 0.03 0.03 -0.08 0.03 -0.15 0.03 0.13 0.02 -0.04 -0.07 -0.08 0.06 -0.00 0.10 0.13 -0.04 0.12 0.09 -0.04 0.38 -0.00 -0.10 0.10 -0.01 -0.17 0.09 0.10 -0.01 0.27 -0.01 -0.15 0.04 0.04 -0.13 0.03 0.05 -0.16 -0.13 0.02 0.03 -0.08 -0.02 -0.02 -0.03 0.08 0.01 -0.01 0.02 0.03 -0.08 -0.04 0.25 -0.06 -0.10 0.10 -0.01 -0.04 0.05 0.00 -0.07 0.01 0.04 -0.09 -0.02 0.09 -0.04 -0.01 -0.27 0.08 -0.15 -0.24 0.07 -0.09 -0.23 0.13 -0.32 -0.01 -0.02 0.02 -0.01 0.01 0.06 -0.01 0.01 0.04 0.02 -0.02 -0.05 -0.01 -0.05 0.03 0.01 -0.04 0.01 0.10 0.10 0.03 0.06 -0.06 -0.07 0.20 -0.03 -0.26 0.14 -0.10 -0.01 0.12 0.00 0.02 -0.11 -0.02 -0.21 0.01 -0.02 -0.09 0.21 -0.06 -0.06 0.02 0.07 -0.20 0.11 -0.10 -0.11 0.08 -0.11 -0.17 -0.14 0.02 0.08 -0.04 -0.08 -0.01 0.09 0.08 -0.23 0.06 0.18 -0.25 -0.04 0.10 0.15 -0.01 0.07 0.03 0.02 0.08 -0.01 -0.15 0.10 0.01 -0.32 0.01 0.12 -0.09 0.13 -0.01 0.09 -0.02 0.26 0.11 -0.00 0.07 0.16 -0.05 0.14 0.02 0.03 0.00 0.03 -0.01 -0.04 0.02 0.03 0.00 -0.00 0.03 0.04 0.02 0.04 0.00 0.02 0.03 0.04 0.19 0.15 0.02 0.09 -0.07 -0.13 -0.06 0.02 0.27 -0.13 0.09 0.00 -0.10 0.00 -0.01 -0.05 -0.01 -0.14 0.03 -0.01 -0.05 -0.17 0.06 0.05 -0.07 0.07 -0.17 0.16 -0.20 -0.15 0.12 -0.20 -0.24 -0.18 0.02 0.14 0.00 -0.10 -0.03 -0.05 -0.04 0.25 -0.03 -0.13 0.22 -0.14 0.15 0.00 -0.03 0.17 -0.07 -0.14 0.07 0.04 0.10 -0.11 0.00 0.23 -0.05 -0.09 0.07 -0.13 0.02 0.18 -0.02 -0.11 0.10 -0.03 0.03 0.15 -0.04 -0.00 -0.02 -0.01 -0.00 -0.02 0.02 0.05 0.00 -0.02 -0.02 0.00 -0.01 -0.00 -0.03 -0.02 -0.00 -0.03 -0.02 0.02 0.18 0.08 -0.07 0.04 -0.04 -0.01 -0.05 0.05 0.18 0.22 -0.22 -0.00 0.16 -0.03 0.02 0.05 -0.01 0.14 -0.04 -0.01 0.13 0.34 -0.19 -0.07 -0.06 0.01 0.11 0.07 -0.07 -0.03 0.05 -0.10 -0.07 -0.07 0.00 0.04 -0.02 -0.07 0.00 0.01 -0.02 0.17 -0.03 0.11 0.20 -0.05 0.04 -0.16 -0.01 0.08 -0.11 -0.09 0.02 -0.04 -0.14 0.26 -0.02 0.05 0.35 -0.15 -0.15 0.28 -0.05 -0.04 0.01 -0.16 -0.08 0.00 -0.04 -0.07 0.01 -0.10 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.03 0.02 -0.00 -0.01 0.02 -0.01 0.01 0.02 -0.01 -0.01 0.57 0.19 -0.28 0.02 -0.02 -0.05 -0.01 -0.02 -0.17 -0.06 0.06 0.00 -0.04 0.01 -0.00 0.03 -0.00 0.21 -0.07 -0.01 0.23 -0.10 0.06 0.01 0.00 0.05 0.20 0.06 -0.10 -0.05 0.04 -0.20 -0.06 -0.10 -0.01 0.07 -0.00 -0.19 -0.01 0.01 0.02 -0.15 0.03 -0.01 -0.12 0.09 0.12 -0.13 0.09 0.13 -0.10 0.07 0.11 -0.08 0.03 -0.08 0.00 -0.06 -0.13 0.06 0.05 -0.08 0.02 -0.15 0.01 0.04 -0.10 0.01 -0.04 -0.14 0.03 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.79 0.20 -0.46 -0.02 0.05 0.02 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.05 0.03 0.01 -0.04 0.01 -0.01 0.00 0.01 -0.01 -0.04 -0.03 0.08 0.02 -0.02 -0.09 0.11 -0.01 -0.04 0.01 -0.00 -0.25 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.02 -0.05 0.04 0.01 -0.05 0.01 -0.01 -0.06 0.03 0.01 0.02 -0.00 0.00 0.02 0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 0.01 -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 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 0.04 0.01 0.01 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.30 0.66 -0.45 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.05 0.01 -0.00 0.04 0.04 0.03 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.05 -0.02 0.00 0.30 -0.21 -0.24 0.09 0.05 0.24 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.02 0.00 -0.01 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.02 0.03 -0.00 0.01 -0.00 0.10 0.05 0.02 0.09 0.02 -0.05 0.00 -0.02 0.01 0.26 0.05 0.01 -0.05 0.05 -0.03 -0.05 0.02 -0.06 0.00 -0.00 0.02 0.01 -0.00 -0.01 0.16 -0.47 0.34 -0.08 -0.04 0.00 -0.01 0.03 -0.01 -0.00 0.03 0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 0.35 0.10 0.04 0.36 0.16 0.15 -0.14 -0.08 -0.08 -0.12 -0.06 -0.06 -0.13 -0.09 -0.11 -0.16 -0.14 0.06 0.08 0.04 -0.10 -0.10 -0.13 -0.10 -0.01 -0.00 -0.01 -0.02 0.00 -0.03 0.02 -0.01 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.02 -0.00 0.00 0.00 -0.14 -0.07 -0.07 -0.00 0.01 -0.02 -0.00 -0.02 -0.05 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.07 -0.24 0.16 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.04 -0.00 -0.05 -0.01 -0.05 0.10 0.02 0.01 0.01 0.01 0.00 0.01 0.04 0.00 -0.03 -0.02 0.00 0.06 0.75 0.24 -0.47 0.01 0.01 0.04 0.01 0.00 0.02 0.04 0.01 -0.03 -0.01 0.01 0.06 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.03 0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.19 0.16 0.69 -0.04 -0.01 0.06 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.02 -0.03 0.14 -0.10 -0.01 0.00 -0.05 0.03 -0.65 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.00 -0.05 -0.11 -0.23 0.06 0.29 0.03 0.13 -0.01 0.23 -0.28 -0.22 -0.05 -0.20 -0.19 0.04 0.01 -0.03 -0.11 -0.11 -0.08 0.23 0.04 -0.00 -0.01 0.10 0.03 -0.03 0.07 -0.13 -0.37 -0.00 0.01 0.00 -0.05 0.01 -0.06 -0.28 -0.05 0.18 -0.00 -0.03 0.01 0.02 0.02 0.03 -0.07 -0.06 -0.12 0.03 -0.01 0.02 0.18 0.13 -0.14 -0.01 0.00 -0.01 -0.03 0.07 -0.04 0.01 0.01 0.01 0.02 0.01 -0.00 0.01 0.00 0.01 -0.01 0.02 -0.00 -0.01 -0.14 -0.01 0.11 0.07 0.08 -0.00 -0.02 0.00 0.09 -0.04 0.14 -0.01 0.10 -0.03 0.02 -0.02 0.01 -0.12 0.25 -0.13 0.22 -0.01 -0.11 -0.22 -0.04 0.12 0.17 -0.21 0.16 0.24 -0.19 0.34 0.15 0.07 0.22 0.02 -0.17 -0.02 0.05 -0.26 -0.06 0.00 0.00 -0.00 0.06 -0.09 0.10 0.00 -0.03 -0.00 -0.21 -0.04 -0.00 0.03 0.02 -0.02 0.04 0.03 -0.00 -0.04 -0.01 -0.03 -0.01 0.09 0.00 0.00 -0.01 -0.00 0.08 -0.24 -0.05 -0.04 0.03 -0.01 -0.00 -0.06 -0.01 0.01 0.01 0.00 -0.06 -0.04 -0.04 0.01 0.09 -0.04 0.00 0.01 -0.00 -0.00 0.03 0.00 0.01 0.01 -0.02 -0.01 0.00 0.01 0.22 0.02 -0.21 -0.03 0.13 -0.01 -0.02 -0.01 0.00 -0.02 -0.02 -0.02 0.02 0.03 -0.01 0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.04 -0.04 -0.02 -0.04 0.00 0.03 0.01 0.27 0.53 -0.00 0.00 -0.00 -0.04 0.00 -0.01 0.55 0.16 -0.33 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 0.03 -0.06 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 0.01 -0.03 0.01 0.01 0.31 0.01 -0.14 -0.09 -0.22 0.00 -0.00 0.00 0.07 -0.00 -0.01 -0.01 0.05 0.01 -0.01 0.03 -0.02 0.01 -0.02 0.00 -0.02 0.01 -0.03 0.01 0.03 0.03 0.00 -0.04 0.01 0.02 -0.03 0.08 -0.02 -0.01 -0.02 0.15 -0.06 -0.14 0.05 -0.14 -0.02 0.00 0.00 0.00 0.01 -0.00 0.04 -0.01 0.01 0.00 0.50 0.03 0.01 0.03 0.02 -0.02 -0.05 -0.11 0.01 -0.00 -0.00 -0.01 0.11 0.06 0.18 0.00 0.00 -0.00 -0.19 -0.02 0.19 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.05 -0.01 0.02 -0.01 0.06 0.03 0.00 0.00 0.00 0.00 0.03 -0.00 -0.01 -0.00 -0.02 -0.00 0.01 0.01 -0.35 0.07 -0.43 0.06 -0.45 0.07 0.02 0.01 0.02 0.03 0.02 -0.02 0.02 -0.03 0.02 -0.03 0.00 -0.02 -0.02 -0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.00 -0.02 -0.30 0.04 0.31 0.01 0.06 0.01 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.00 0.00 -0.00 0.23 0.00 0.15 0.04 0.00 -0.02 -0.03 0.08 -0.02 0.00 0.01 0.02 -0.21 -0.12 -0.36 -0.01 -0.00 0.01 0.38 0.11 -0.37 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.07 0.00 -0.05 0.00 -0.05 0.02 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.34 0.03 -0.05 0.06 -0.31 0.02 0.01 -0.03 0.00 -0.03 0.03 -0.01 0.02 0.02 -0.00 -0.00 -0.04 0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.07 0.00 0.00 0.01 0.09 0.00 -0.11 -0.05 0.43 0.06 -0.01 0.00 -0.01 0.00 0.02 0.08 -0.01 0.00 0.00 0.16 0.01 -0.05 0.10 -0.04 -0.01 -0.05 -0.09 0.01 0.00 -0.01 -0.00 0.07 0.04 0.11 0.00 0.00 -0.00 -0.11 -0.03 0.11 0.00 -0.02 -0.03 -0.03 0.05 -0.10 0.00 0.00 -0.00 -0.03 0.00 0.03 -0.02 0.04 0.05 -0.00 0.00 0.01 0.06 -0.08 -0.04 0.03 0.02 0.07 0.02 0.01 -0.02 -0.41 -0.04 0.67 0.04 -0.13 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.02 0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 -0.00 0.03 0.05 -0.00 -0.06 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.25 -0.07 0.60 0.01 -0.00 -0.00 0.06 0.60 -0.11 -0.01 0.00 0.00 0.04 -0.07 0.12 0.00 0.01 -0.01 -0.11 -0.02 0.11 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.17 -0.03 -0.17 0.04 -0.16 -0.07 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.16 0.01 -0.02 0.05 -0.14 -0.05 0.02 -0.01 -0.01 0.02 0.03 0.01 -0.01 0.00 0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.03 0.02 -0.00 -0.05 0.00 0.00 0.00 0.02 -0.00 -0.02 -0.13 0.05 -0.02 0.04 -0.01 0.03 -0.00 -0.09 -0.22 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.37 0.22 -0.02 0.04 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 0.00 -0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.04 -0.04 0.11 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.06 -0.00 -0.04 0.00 -0.07 0.61 0.07 -0.12 -0.11 -0.52 0.01 0.00 -0.00 -0.07 -0.01 0.12 -0.02 -0.03 0.06 -0.01 0.05 0.00 0.04 -0.04 0.00 -0.03 -0.04 -0.04 0.00 0.09 -0.00 -0.01 -0.04 0.04 0.07 -0.01 0.16 0.02 -0.00 -0.06 0.03 -0.36 0.15 -0.01 0.07 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.12 -0.01 0.10 -0.00 0.02 -0.01 0.01 0.12 -0.02 0.01 0.01 0.00 0.02 0.15 -0.04 -0.00 -0.01 0.00 0.02 0.03 -0.03 -0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.02 -0.01 0.01 -0.41 -0.28 -0.28 -0.08 0.55 -0.01 0.00 -0.00 0.00 0.01 0.05 -0.00 0.01 -0.00 -0.05 0.00 0.01 -0.00 -0.04 -0.02 0.24 0.00 0.06 -0.03 -0.03 -0.08 -0.11 -0.12 0.00 0.15 -0.09 0.15 -0.10 0.07 -0.12 0.10 0.20 0.04 -0.10 0.24 0.04 -0.11 0.03 -0.00 -0.06 -0.14 -0.16 0.24 -0.05 -0.07 -0.01 -0.02 -0.01 0.00 -0.04 0.01 -0.03 -0.00 0.00 -0.00 0.03 0.01 -0.04 -0.03 -0.03 0.02 0.03 -0.05 0.02 0.01 0.01 0.01 -0.11 0.11 -0.27 -0.01 -0.01 0.01 0.34 0.10 -0.33 -0.00 -0.00 0.01 0.03 -0.07 0.05 0.01 -0.00 0.01 -0.29 -0.16 -0.11 -0.04 0.35 -0.04 0.00 0.01 -0.01 -0.02 -0.06 0.01 -0.04 -0.00 0.08 0.00 -0.01 0.00 -0.01 0.01 -0.15 -0.01 -0.07 0.06 -0.09 0.06 0.03 -0.13 -0.14 0.03 0.02 -0.01 -0.16 0.09 0.10 -0.02 0.09 0.00 0.18 -0.08 -0.06 0.22 -0.03 -0.01 0.02 -0.13 0.23 -0.00 0.09 0.08 0.01 0.02 0.00 0.00 0.07 -0.20 -0.07 0.00 0.01 0.00 0.03 0.01 -0.06 -0.22 0.05 0.05 -0.08 -0.06 -0.01 -0.02 -0.00 -0.01 -0.10 -0.18 -0.10 0.00 0.00 0.00 0.11 0.03 -0.10 -0.00 0.01 -0.01 -0.02 0.03 -0.10 -0.01 0.01 -0.01 0.34 0.19 0.15 0.03 -0.40 0.08 -0.01 -0.01 0.01 0.02 0.20 -0.00 0.05 -0.00 -0.20 0.00 0.01 -0.01 -0.06 -0.02 0.26 0.03 0.05 -0.09 0.04 0.04 -0.12 0.18 0.04 0.08 -0.17 -0.00 -0.06 -0.06 0.09 0.12 0.04 -0.19 -0.08 0.06 -0.19 0.08 -0.02 0.00 0.03 -0.06 0.12 0.01 0.10 0.05 0.01 -0.02 0.01 -0.00 0.06 -0.02 0.22 -0.00 -0.01 0.01 -0.07 0.00 -0.12 0.21 -0.00 -0.08 -0.04 -0.10 0.01 -0.01 0.00 -0.00 -0.06 -0.12 -0.04 -0.01 0.00 -0.01 0.06 0.00 -0.08 -0.01 0.01 -0.01 0.01 -0.07 -0.13 -0.01 0.02 -0.01 0.36 0.22 0.18 0.06 -0.45 0.05 -0.00 0.01 0.01 0.04 -0.05 -0.02 0.01 0.01 0.06 -0.00 0.00 -0.01 0.05 -0.04 0.32 0.01 0.17 -0.10 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.02 0.01 0.02 -0.01 -0.01 0.00 0.03 -0.02 -0.02 0.03 0.41 0.01 0.06 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.01 -0.00 0.01 -0.02 -0.00 -0.01 -0.03 0.03 -0.01 -0.40 -0.02 -0.11 0.00 0.00 0.00 -0.01 -0.10 0.02 0.00 0.00 -0.00 -0.04 -0.02 0.04 -0.02 0.00 0.01 -0.04 -0.06 -0.38 0.01 -0.00 -0.01 0.08 -0.04 -0.15 -0.17 0.11 0.46 -0.00 -0.01 0.02 0.10 0.16 -0.05 -0.03 -0.03 -0.09 -0.01 -0.00 0.01 0.05 0.00 -0.08 0.13 0.05 -0.36 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.32 -0.12 -0.08 0.01 0.00 -0.01 0.03 0.13 -0.09 0.02 0.06 0.02 -0.02 0.01 -0.01 0.19 -0.37 0.27 0.00 0.00 -0.00 -0.07 -0.00 0.02 0.02 -0.00 -0.01 -0.02 0.03 -0.01 0.00 -0.01 0.01 0.02 0.10 0.00 -0.01 -0.00 0.00 0.07 0.01 -0.07 0.00 -0.01 0.00 -0.17 0.46 0.04 0.00 -0.01 -0.00 -0.08 -0.01 0.06 -0.03 0.08 0.05 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.43 0.14 -0.28 -0.00 -0.01 0.00 0.02 0.01 -0.13 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.02 -0.00 0.00 0.03 0.02 0.02 0.07 0.01 -0.08 0.21 0.07 -0.26 0.17 0.00 0.03 0.01 -0.00 0.00 -0.04 0.07 -0.06 0.00 0.01 -0.00 -0.16 -0.01 0.06 -0.01 0.01 -0.00 0.04 0.09 -0.00 -0.01 -0.02 0.01 0.13 0.60 0.02 -0.02 -0.02 0.01 0.28 0.07 -0.29 -0.01 0.00 0.01 0.02 -0.13 -0.16 0.01 -0.01 -0.02 -0.12 0.10 0.37 0.01 -0.05 -0.00 0.00 -0.00 0.00 0.03 0.05 -0.02 -0.10 -0.04 0.04 0.00 0.00 0.00 -0.08 0.01 -0.02 0.06 -0.06 -0.11 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.01 0.01 0.03 0.16 -0.01 -0.16 -0.15 -0.06 -0.04 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.03 -0.01 0.60 -0.02 0.29 0.01 -0.00 0.00 -0.20 0.09 -0.08 -0.01 0.00 0.01 0.10 0.04 0.20 -0.02 -0.00 -0.00 0.23 0.03 -0.24 0.01 0.00 -0.01 0.02 0.03 0.15 0.00 0.00 0.01 0.10 -0.03 -0.16 -0.03 -0.01 0.09 0.00 0.00 -0.01 -0.03 -0.03 0.01 0.01 0.01 0.01 -0.02 0.01 -0.01 0.30 -0.02 0.14 -0.06 0.27 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 0.14 0.20 0.02 -0.21 -0.13 0.02 -0.02 0.00 -0.00 0.00 -0.02 0.04 -0.03 0.02 0.02 0.01 -0.36 0.01 -0.23 0.00 -0.00 0.00 -0.08 -0.10 0.00 -0.01 0.01 0.01 0.12 -0.34 0.40 -0.02 0.01 -0.01 0.31 -0.00 -0.33 0.01 0.00 -0.01 0.02 0.01 0.11 -0.01 0.00 0.01 0.09 -0.06 -0.24 -0.05 0.06 0.11 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.04 -0.01 0.03 0.02 -0.00 0.00 -0.17 0.02 -0.08 0.00 -0.17 0.10 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.04 -0.01 -0.00 -0.03 0.01 0.08 0.06 0.00 -0.05 0.39 0.05 0.08 -0.00 0.00 -0.00 0.04 -0.08 0.04 -0.03 -0.00 0.00 0.19 0.01 0.02 -0.01 0.00 0.00 0.46 -0.02 0.15 0.00 0.01 -0.00 0.04 -0.32 0.20 -0.01 0.01 -0.01 0.11 -0.00 -0.12 -0.02 -0.00 0.03 -0.03 -0.10 -0.38 -0.01 0.00 0.01 -0.13 -0.06 -0.04 0.12 0.04 -0.39 -0.01 -0.00 0.01 0.06 0.05 -0.03 0.03 0.01 -0.05 -0.01 -0.00 -0.01 0.07 -0.01 0.01 -0.00 0.07 -0.06 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 0.01 0.01 -0.02 0.02 -0.11 -0.06 -0.04 -0.03 0.00 0.04 -0.09 0.50 -0.12 -0.06 0.07 0.00 0.01 -0.00 0.00 -0.08 0.15 -0.10 0.00 -0.00 -0.01 0.03 -0.02 0.17 0.01 0.01 -0.01 0.01 0.12 -0.03 0.02 0.00 0.00 -0.05 -0.36 0.01 0.00 0.01 -0.00 -0.02 -0.01 0.02 0.01 -0.00 -0.01 -0.02 0.08 0.04 0.01 -0.03 -0.02 -0.35 0.02 0.40 -0.11 0.29 0.18 0.01 -0.00 -0.01 0.00 0.03 0.00 -0.18 -0.07 0.10 -0.00 -0.00 -0.00 0.06 -0.00 -0.03 -0.03 0.03 0.06 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 -0.03 0.01 -0.00 -0.02 0.02 -0.09 0.02 0.04 0.52 0.11 0.00 -0.01 0.01 -0.09 0.17 -0.10 0.00 -0.00 -0.01 0.03 -0.00 0.01 0.01 0.00 -0.01 0.20 0.02 0.05 -0.01 -0.00 0.00 0.01 0.15 -0.03 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.08 0.15 -0.23 -0.01 0.00 -0.01 0.16 0.01 -0.14 -0.09 -0.06 0.26 0.00 -0.01 0.01 0.04 0.04 -0.02 -0.04 -0.02 -0.00 -0.01 -0.02 -0.01 0.18 -0.00 -0.24 -0.22 0.01 0.48 -0.01 -0.01 0.00 0.03 0.01 -0.00 -0.02 0.01 -0.03 0.00 -0.03 0.00 0.01 0.00 0.04 -0.07 -0.02 0.02 0.00 0.00 0.00 0.02 -0.08 0.01 0.02 0.05 0.02 0.00 -0.02 0.02 -0.25 0.47 -0.27 -0.01 0.00 0.01 0.02 0.01 -0.04 0.05 -0.00 -0.02 -0.04 -0.05 0.00 -0.00 0.00 -0.00 0.01 0.02 0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.21 0.55 0.09 0.00 0.01 0.01 0.03 -0.00 -0.04 0.12 -0.09 -0.28 0.01 -0.01 -0.00 0.02 0.02 -0.01 -0.02 -0.03 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.06 0.15 0.01 -0.36 -0.13 -0.05 0.08 0.20 0.08 -0.04 -0.09 0.06 -0.16 0.03 -0.19 -0.01 -0.07 0.09 0.20 -0.37 -0.01 0.08 0.02 0.00 -0.01 0.01 0.19 -0.10 0.01 -0.07 -0.02 0.02 0.02 -0.02 0.16 -0.31 0.12 -0.00 -0.00 0.00 0.04 0.00 -0.05 -0.09 0.01 0.04 0.01 -0.04 0.01 -0.00 -0.02 0.01 0.01 0.19 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.02 0.00 0.14 -0.36 -0.04 -0.01 0.00 0.01 0.09 -0.10 -0.33 -0.00 0.04 -0.02 0.00 0.01 -0.01 -0.02 0.04 0.01 -0.28 -0.09 0.16 0.00 0.00 -0.01 -0.01 -0.01 0.07 -0.05 0.01 0.11 -0.01 -0.01 0.02 0.03 0.01 -0.01 -0.02 0.01 -0.03 0.01 -0.04 -0.01 -0.03 0.03 0.02 0.42 0.20 0.19 -0.01 0.00 0.04 0.03 -0.31 0.10 0.05 -0.19 -0.03 -0.01 -0.01 0.01 -0.06 0.10 -0.05 0.00 0.00 -0.01 -0.01 -0.01 0.08 0.01 -0.02 0.01 0.10 0.06 0.01 -0.01 0.02 -0.02 0.02 -0.19 0.12 -0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.01 -0.00 -0.00 -0.03 0.06 0.00 0.00 -0.00 -0.02 -0.04 0.14 0.39 -0.08 -0.06 0.24 -0.01 0.00 0.01 0.00 -0.07 -0.00 0.38 0.14 -0.21 0.00 0.01 -0.01 -0.04 -0.01 0.10 -0.06 0.00 0.14 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.11 0.05 -0.03 -0.01 0.00 0.03 0.02 -0.25 0.08 -0.24 0.58 0.08 0.00 0.01 -0.01 0.09 -0.17 0.09 0.01 0.00 0.00 0.00 -0.00 0.04 -0.03 -0.00 0.01 -0.29 0.01 -0.08 -0.00 0.01 -0.01 0.02 -0.14 0.08 -0.00 0.00 -0.00 0.03 -0.00 -0.03 0.00 -0.01 -0.00 0.07 -0.20 0.01 0.01 0.00 0.00 -0.12 0.06 0.26 0.10 -0.05 -0.22 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.02 0.02 0.13 0.01 -0.28 0.09 0.01 -0.22 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 0.38 0.14 0.05 0.00 -0.00 -0.02 -0.05 0.52 -0.17 -0.08 0.16 0.03 -0.01 -0.01 0.01 -0.08 0.15 -0.08 -0.00 -0.00 0.01 -0.00 0.00 -0.04 0.02 -0.02 0.00 -0.02 -0.03 -0.00 0.01 -0.02 0.02 -0.04 0.10 -0.11 0.00 -0.00 0.00 -0.03 0.00 0.04 -0.01 -0.00 0.00 0.07 -0.22 -0.03 -0.00 -0.00 0.01 0.02 -0.10 -0.26 0.03 0.08 -0.14 -0.02 0.01 0.01 -0.01 -0.08 -0.00 0.41 0.16 -0.23 0.00 -0.00 0.01 0.02 0.00 -0.08 0.04 -0.00 -0.09 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.13 0.05 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.20 0.12 -0.02 0.00 0.01 -0.00 0.07 -0.12 0.07 -0.03 -0.00 -0.00 0.05 0.01 -0.01 -0.02 0.00 0.01 0.59 -0.01 0.18 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.03 0.19 -0.01 -0.00 -0.02 0.10 0.02 -0.06 -0.15 0.02 0.39 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.10 -0.03 0.06 0.00 -0.00 0.02 0.00 0.01 -0.08 0.20 0.01 -0.48 0.58 0.17 0.13 -0.10 -0.04 0.01 -0.12 0.02 -0.11 -0.03 -0.10 -0.01 -0.10 0.02 0.04 0.23 0.14 0.15 -0.03 -0.01 -0.04 -0.01 0.04 -0.02 0.08 0.02 0.02 0.00 0.01 -0.01 0.15 -0.26 0.16 0.01 -0.01 -0.00 -0.14 0.00 -0.01 -0.02 0.01 0.00 -0.13 0.02 -0.05 0.00 -0.00 -0.00 0.01 0.03 0.00 -0.01 0.00 -0.01 -0.06 -0.01 0.08 -0.00 -0.02 0.00 -0.13 0.31 -0.03 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.05 -0.02 -0.12 0.01 -0.01 -0.01 0.01 0.07 -0.00 -0.30 -0.12 0.17 0.00 0.01 -0.00 -0.01 0.00 -0.08 -0.04 -0.03 0.12 -0.08 -0.02 -0.02 0.01 0.00 -0.00 0.02 -0.00 0.02 0.01 0.00 -0.00 -0.02 -0.00 -0.02 0.55 0.22 0.24 0.00 0.00 -0.00 -0.02 0.19 -0.06 0.09 0.00 0.02 0.01 0.01 -0.01 0.15 -0.29 0.15 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.07 0.00 0.02 -0.10 -0.00 -0.03 0.00 -0.00 0.01 -0.02 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.17 0.41 -0.03 -0.00 -0.00 0.01 0.02 -0.01 -0.04 0.04 -0.01 -0.12 0.01 -0.01 -0.01 0.01 0.08 -0.00 -0.31 -0.12 0.17 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.00 0.09 -0.07 0.45 -0.33 -0.01 -0.03 0.02 0.06 -0.04 0.10 0.02 -0.19 0.02 -0.01 0.01 0.03 -0.20 -0.03 0.71 -0.01 -0.00 -0.02 -0.02 0.05 -0.01 -0.10 0.17 0.01 -0.00 -0.00 0.00 -0.03 0.07 -0.04 0.00 -0.00 0.00 -0.04 0.00 -0.00 0.04 0.01 -0.02 0.01 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.06 -0.12 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.06 0.02 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.04 -0.03 -0.21 0.37 0.64 0.01 -0.01 -0.03 -0.02 -0.01 -0.06 0.02 -0.10 -0.03 0.14 -0.13 -0.32 -0.06 -0.15 0.35 0.01 0.00 0.01 0.02 0.19 -0.06 -0.05 0.07 -0.00 0.01 0.00 0.01 -0.11 0.11 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 0.01 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.00 -0.03 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.06 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.04 0.01 -0.01 -0.01 0.04 -0.12 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 0.00 0.04 -0.05 -0.30 -0.03 0.93 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.06 0.10 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.05 0.01 -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 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.41 0.20 0.48 -0.06 0.02 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 0.03 -0.00 0.00 -0.00 -0.01 0.03 0.03 0.05 -0.02 -0.06 -0.03 -0.13 0.72 0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 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 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.13 -0.04 -0.02 0.03 -0.02 -0.05 0.02 0.45 0.61 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.54 -0.10 0.27 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.01 -0.02 0.01 -0.14 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.58 0.20 0.09 0.00 -0.00 -0.01 0.00 0.09 0.12 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.01 -0.04 0.10 -0.08 0.63 0.01 0.01 0.00 -0.09 -0.04 -0.02 -0.01 -0.08 0.03 -0.01 -0.02 -0.02 -0.07 0.21 0.05 0.17 0.07 0.24 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -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 -0.00 -0.00 -0.00 -0.00 0.00 -0.24 -0.08 -0.04 -0.00 -0.00 0.00 -0.01 -0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.04 0.02 -0.26 -0.00 -0.00 -0.00 0.04 0.02 0.01 0.00 0.04 -0.01 -0.01 -0.04 -0.04 -0.12 0.57 0.09 0.37 0.17 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 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 -0.01 0.07 -0.02 -0.06 -0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 0.04 0.17 0.05 -0.59 0.00 0.00 -0.00 0.01 0.69 -0.11 -0.00 0.00 0.01 -0.05 -0.04 -0.08 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 -0.00 -0.16 -0.06 -0.01 0.01 -0.15 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.14 0.01 -0.06 -0.03 0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.03 -0.29 0.09 0.26 0.09 0.03 0.02 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 0.05 0.01 -0.17 -0.01 -0.00 0.00 -0.00 0.19 -0.03 0.00 -0.02 -0.04 0.19 0.15 0.32 -0.00 0.00 0.00 0.03 -0.05 -0.02 -0.01 -0.00 -0.00 0.01 -0.02 0.08 -0.02 -0.04 0.00 0.48 0.22 0.14 -0.04 0.51 -0.16 -0.00 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 -0.01 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.03 -0.01 -0.03 -0.42 0.20 0.35 -0.05 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.02 -0.05 0.27 0.18 0.45 -0.00 0.00 0.00 0.03 -0.05 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.04 0.02 0.03 -0.00 -0.37 -0.17 -0.10 0.03 -0.38 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 -0.06 0.00 -0.02 -0.01 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.04 -0.02 -0.03 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.16 0.00 0.00 -0.00 -0.01 -0.16 0.02 -0.00 0.00 0.00 -0.02 -0.01 -0.04 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 0.06 0.02 0.01 -0.00 0.05 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.04 0.01 -0.59 0.05 -0.23 -0.14 0.71 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 0.00 0.11 -0.30 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.03 0.12 0.03 0.01 -0.01 -0.51 -0.18 0.13 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.04 0.01 -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 -0.00 -0.02 -0.01 -0.00 0.39 0.14 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 0.01 -0.04 -0.00 0.04 -0.01 0.05 -0.22 0.57 -0.04 0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -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 0.01 -0.00 0.07 -0.20 0.01 -0.00 0.00 -0.00 0.17 0.07 0.15 -0.04 -0.05 0.25 -0.03 -0.01 0.01 0.43 0.16 -0.11 -0.01 0.00 0.02 -0.00 0.05 0.02 -0.02 -0.03 -0.03 0.12 -0.08 -0.40 -0.01 -0.00 -0.01 -0.05 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.45 0.17 -0.07 -0.00 -0.02 0.00 -0.09 0.24 -0.10 0.14 0.02 0.05 -0.00 0.01 -0.00 0.00 0.00 0.00 0.03 -0.08 0.01 0.01 0.00 0.01 0.01 0.03 0.01 -0.24 -0.06 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.13 0.35 -0.02 0.00 -0.00 0.00 -0.03 -0.01 -0.03 0.01 0.02 -0.12 -0.03 -0.01 0.01 0.51 0.18 -0.13 0.00 -0.00 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.02 -0.07 0.05 0.23 0.00 0.00 0.00 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.19 0.07 -0.03 -0.00 0.01 -0.00 0.04 -0.12 0.05 0.01 0.00 -0.00 0.01 -0.03 -0.00 0.04 -0.01 0.05 -0.22 0.56 -0.04 -0.01 -0.00 -0.01 -0.01 -0.02 -0.00 0.18 0.04 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.14 -0.39 0.02 0.00 -0.00 -0.00 0.05 0.02 0.04 -0.03 -0.03 0.13 -0.01 -0.00 0.00 0.11 0.04 -0.03 0.01 -0.00 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.01 -0.16 0.11 0.56 -0.01 -0.00 -0.00 0.04 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.36 0.14 -0.06 0.00 0.02 -0.00 0.09 -0.23 0.10 -0.10 -0.01 -0.04 -0.01 0.02 -0.00 -0.01 0.01 -0.02 0.13 -0.33 0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.23 0.05 0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.11 -0.31 0.01 -0.00 0.00 -0.00 0.38 0.15 0.34 0.02 0.04 -0.18 -0.00 -0.00 0.00 0.07 0.03 -0.02 0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.03 0.02 0.11 -0.01 -0.01 -0.03 -0.16 0.03 0.06 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.02 0.00 0.01 -0.29 -0.11 0.04 0.02 -0.03 0.01 -0.16 0.43 -0.18 -0.08 -0.02 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.07 0.17 -0.01 -0.02 -0.00 -0.01 -0.01 -0.04 -0.01 0.33 0.07 0.13 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.12 0.32 -0.01 -0.00 0.00 -0.00 -0.09 -0.04 -0.08 0.02 0.04 -0.21 0.01 0.00 -0.00 -0.20 -0.07 0.05 -0.00 0.00 0.01 -0.00 -0.03 0.00 0.01 0.01 0.01 0.05 -0.03 -0.17 0.01 0.00 0.00 -0.05 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.02 0.40 0.15 -0.05 -0.00 -0.02 0.00 -0.10 0.26 -0.11 0.17 0.02 0.06 -0.00 0.02 -0.00 -0.01 0.01 -0.01 0.10 -0.24 0.02 -0.03 -0.00 -0.01 -0.02 -0.08 -0.01 0.54 0.12 0.22 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.14 0.38 -0.02 -0.00 0.01 -0.00 0.10 0.03 0.08 -0.02 -0.04 0.18 0.01 0.00 -0.00 -0.16 -0.06 0.04 0.01 -0.00 -0.03 0.01 -0.03 -0.02 0.01 0.01 0.01 -0.15 0.10 0.52 0.00 -0.00 -0.01 -0.15 0.03 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.11 0.04 -0.02 0.00 -0.03 0.01 -0.15 0.40 -0.17 0.09 -0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.06 0.00 0.02 0.00 0.01 0.01 0.05 0.01 -0.38 -0.08 -0.16 0.00 -0.00 -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 -0.08 0.20 -0.01 0.00 -0.00 0.00 0.47 0.20 0.43 0.05 0.09 -0.44 0.01 0.00 -0.00 -0.15 -0.06 0.04 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.01 0.01 0.02 -0.01 -0.08 -0.03 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.03 0.19 0.07 -0.02 -0.00 0.02 -0.01 0.13 -0.35 0.15 -0.08 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.08 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.19 -0.04 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.10 0.26 -0.01 0.00 -0.00 0.00 0.27 0.12 0.25 -0.09 -0.15 0.70 0.01 0.00 -0.00 -0.09 -0.03 0.02 -0.00 0.00 0.01 -0.00 -0.02 -0.00 0.01 0.01 0.01 0.03 -0.02 -0.09 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.05 -0.14 -0.05 0.01 -0.02 0.01 -0.01 0.08 -0.22 0.09 0.17 0.03 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.30 0.06 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 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.05 0.01 0.07 0.05 0.10 0.01 0.01 -0.04 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.06 -0.06 0.01 0.02 0.83 -0.17 -0.41 0.01 0.00 0.00 -0.10 -0.00 -0.09 0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.06 0.15 -0.06 0.17 0.02 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 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 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.06 -0.17 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.03 0.04 -0.19 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.04 0.02 0.12 0.01 -0.00 -0.00 -0.14 0.03 0.07 -0.00 -0.00 -0.00 0.02 0.00 0.02 0.01 0.00 0.01 -0.11 -0.04 0.03 -0.06 0.00 -0.02 0.03 -0.13 0.05 0.86 0.14 0.29 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 -0.04 -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 -0.00 -0.00 -0.00 0.01 -0.00 -0.10 0.21 -0.04 0.01 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.24 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.12 -0.03 -0.06 -0.03 -0.01 -0.04 0.64 0.03 0.67 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.02 -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 0.02 -0.05 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.01 0.04 -0.67 -0.07 -0.00 -0.00 -0.00 0.02 0.01 -0.05 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.11 -0.00 -0.11 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.04 0.70 0.08 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.06 -0.01 0.01 0.00 0.01 0.01 0.01 -0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.04 -0.01 -0.04 0.68 0.07 0.00 0.00 0.00 -0.01 -0.01 0.04 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.01 -0.00 -0.01 0.12 0.00 0.12 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.01 0.04 0.69 0.08 0.09 -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 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.04 -0.04 0.06 0.01 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.27 0.60 0.68 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.01 -0.00 0.02 -0.18 0.01 -0.26 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.09 0.20 0.23 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.05 0.54 -0.04 0.77 0.01 -0.07 -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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.34 0.90 -0.11 -0.00 0.00 0.00 0.00 -0.00 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 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 0.03 -0.05 0.02 -0.16 -0.03 -0.17 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 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 29 30 5 9 9 9 8 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 11.00931 18.99840 18.99840 18.99840 15.99491 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 229.09177 3550.76791 4692.03669 5256.57610 0.99993 0.00424 0.01062 -0.00335 0.99658 -0.08254 -0.01093 0.0825 0.99653 asymmetric 1 0.02439 0.01846 0.01648 0.50827 0.38464 0.34333 587709.2 41.62 44.50 52.98 67.18 75.68 86.70 99.29 103.83 115.61 125.19 183.97 201.50 207.06 216.34 223.58 254.32 262.63 272.46 275.26 297.28 301.05 310.37 314.83 327.93 361.10 370.53 427.86 444.18 511.33 521.03 583.48 636.54 648.09 652.56 671.17 687.87 715.76 732.89 737.06 744.53 787.60 830.60 846.71 906.26 924.33 952.92 993.02 1016.61 1039.39 1053.79 1065.15 1100.72 1143.97 1204.65 1253.22 1275.87 1370.72 1528.32 1777.85 2302.43 2328.66 2331.96 2337.19 2371.96 2377.23 2392.64 2393.29 4841.25 4911.36 4926.19 4933.55 4974.85 4992.63 5026.47 5062.32 5076.65 5124.27 5154.90 5290.94 5346.43 5356.11 5509.32 5513.46 5515.41 0.223847 0.250087 0.251031 0.167355 -1012.371762 -1012.345522 -1012.344578 -1012.428253 156.932 89.211 176.111 0.000 0.000 0.000 0.889 2.981 42.189 0.889 2.981 32.837 155.154 83.250 101.084 1 0.593 1.984 5.902 2 0.594 1.984 5.769 3 0.594 1.982 5.423 4 0.595 1.979 4.953 5 0.596 1.977 4.717 6 0.597 1.973 4.449 7 0.598 1.969 4.181 8 0.598 1.967 4.093 9 0.600 1.962 3.882 10 0.601 1.958 3.726 11 0.611 1.925 2.978 12 0.615 1.913 2.803 13 0.616 1.909 2.751 14 0.618 1.902 2.668 15 0.620 1.897 2.605 16 0.628 1.871 2.362 17 0.630 1.864 2.302 18 0.633 1.855 2.234 19 0.634 1.852 2.215 20 0.641 1.830 2.073 21 0.642 1.827 2.050 22 0.645 1.817 1.995 23 0.647 1.812 1.969 24 0.651 1.798 1.895 25 0.663 1.761 1.724 26 0.667 1.750 1.678 27 0.691 1.679 1.432 28 0.698 1.657 1.369 29 0.731 1.564 1.142 30 0.736 1.550 1.113 31 0.771 1.458 0.943 32 0.802 1.378 0.819 33 0.809 1.360 0.794 34 0.812 1.353 0.785 35 0.824 1.324 0.747 36 0.835 1.299 0.715 37 0.853 1.256 0.664 38 0.865 1.229 0.635 39 0.867 1.223 0.628 40 0.872 1.211 0.616 41 0.903 1.145 0.550 42 0.934 1.080 0.490 43 0.946 1.056 0.470 0.105188e-76 -76.978035 -177.248476 0.964206e+26 25.984170 59.830762 0.230387e-91 -91.637542 -211.003238 1 0.715839e+01 0.854815 1.968285 2 0.669408e+01 0.825691 1.901223 3 0.562028e+01 0.749758 1.726382 4 0.442861e+01 0.646267 1.488085 5 0.392913e+01 0.594297 1.368419 6 0.342691e+01 0.534903 1.231660 7 0.298907e+01 0.475536 1.094961 8 0.285708e+01 0.455922 1.049800 9 0.256282e+01 0.408718 0.941109 10 0.236419e+01 0.373682 0.860435 11 0.159524e+01 0.202827 0.467027 12 0.145183e+01 0.161915 0.372824 13 0.141140e+01 0.149649 0.344579 14 0.134837e+01 0.129808 0.298893 15 0.130277e+01 0.114868 0.264492 16 0.113753e+01 0.055964 0.128861 17 0.109935e+01 0.041136 0.094719 18 0.105713e+01 0.024127 0.055555 19 0.104563e+01 0.019379 0.044622 20 0.962553e+00 -0.016575 -0.038166 21 0.949510e+00 -0.022501 -0.051810 22 0.918581e+00 -0.036883 -0.084925 23 0.904426e+00 -0.043627 -0.100455 24 0.864934e+00 -0.063017 -0.145102 25 0.777288e+00 -0.109418 -0.251945 26 0.755107e+00 -0.121991 -0.280896 27 0.640454e+00 -0.193512 -0.445579 28 0.612954e+00 -0.212572 -0.489465 29 0.517319e+00 -0.286242 -0.659096 30 0.505415e+00 -0.296352 -0.682376 31 0.437712e+00 -0.358812 -0.826195 32 0.389987e+00 -0.408950 -0.941641 33 0.380570e+00 -0.419566 -0.966086 34 0.377002e+00 -0.423656 -0.975505 35 0.362650e+00 -0.440512 -1.014316 36 0.350389e+00 -0.455450 -1.048711 37 0.331110e+00 -0.480027 -1.105304 38 0.319956e+00 -0.494910 -1.139573 39 0.317309e+00 -0.498517 -1.147879 40 0.312650e+00 -0.504941 -1.162669 41 0.287397e+00 -0.541518 -1.246892 42 0.264673e+00 -0.577290 -1.329260 43 0.256731e+00 -0.590521 -1.359726 0.211185e+12 11.324663 26.075999 1 0.767583e+01 0.885125 2.038077 2 0.721272e+01 0.858099 1.975847 3 0.614248e+01 0.788344 1.815229 4 0.495674e+01 0.695196 1.600749 5 0.446082e+01 0.649415 1.495333 6 0.396320e+01 0.598046 1.377051 7 0.353060e+01 0.547848 1.261467 8 0.340050e+01 0.531543 1.223923 9 0.311114e+01 0.492920 1.134989 10 0.291648e+01 0.464859 1.070378 11 0.217177e+01 0.336813 0.775541 12 0.203552e+01 0.308674 0.710749 13 0.199734e+01 0.300453 0.691818 14 0.193809e+01 0.287373 0.661701 15 0.189542e+01 0.277706 0.639443 16 0.174257e+01 0.241190 0.555361 17 0.170771e+01 0.232415 0.535155 18 0.166941e+01 0.222563 0.512470 19 0.165903e+01 0.219854 0.506232 20 0.158467e+01 0.199939 0.460376 21 0.157311e+01 0.196760 0.453056 22 0.154584e+01 0.189166 0.435570 23 0.153343e+01 0.185665 0.427510 24 0.149905e+01 0.175817 0.404835 25 0.142422e+01 0.153576 0.353622 26 0.140564e+01 0.147875 0.340494 27 0.131252e+01 0.118104 0.271945 28 0.129102e+01 0.110933 0.255433 29 0.121946e+01 0.086167 0.198406 30 0.121095e+01 0.083125 0.191402 31 0.116452e+01 0.066148 0.152312 32 0.113411e+01 0.054654 0.125844 33 0.112836e+01 0.052447 0.120763 34 0.112620e+01 0.051617 0.118852 35 0.111767e+01 0.048313 0.111245 36 0.111055e+01 0.045538 0.104856 37 0.109969e+01 0.041272 0.095033 38 0.109361e+01 0.038862 0.089483 39 0.109219e+01 0.038297 0.088182 40 0.108970e+01 0.037308 0.085906 41 0.107671e+01 0.032100 0.073912 42 0.106573e+01 0.027648 0.063661 43 0.106206e+01 0.026149 0.060210 0.100000e+01 0.000000 0.000000 0.136291e+09 8.134468 18.730305 0.334995e+07 6.525039 15.024457 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5888 -5.1024 -2.6194 6.7657 -91.4335 -113.7894 -118.6808 -8.5657 8.6974 -0.6209 16.5344 -5.8215 -10.7129 -8.5657 8.6974 -0.6209 -45.6209 -61.7044 -28.4123 -6.9032 -69.7368 -52.3386 5.1126 -24.0495 2.9557 -14.5243 -2082.7690 -1545.3606 -1225.0138 -130.0623 236.7115 -50.5840 -8.9052 -49.4643 54.0102 -535.2868 -627.0179 -531.2629 -2.0976 35.5744 -19.3452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5956087 2.444E-9 2.303E-5 0.2238466 0.250087 -1012.3455218 -1012.3445776 -1012.4282534 -8.2241561,-6.3822595,14.6064156,2.4223826,0.5643405,5.6727774 C01 [X(B1F3H17O9)] -1.809583 -1.9046342 -0.4280076 2.3001097 0.0109751 0.0737279 -0.0988829 2.4123936 -0.1279677 0.0463808 -0.0999816 2.3603608 -1.1643978 -0.1306976 -0.374656 -0.1076716 -0.7131066 -0.0905599 -0.3746418 -0.1173762 -1.0840282 -0.77482 0.1543258 0.2077992 0.1515909 -1.0307233 -0.3103612 0.2124456 -0.3134593 -0.9478201 -1.0425994 -0.2269272 0.2882829 -0.2042989 -0.7129772 0.1623248 0.2974288 0.1656177 -0.8100878 -1.1268217 -0.0045889 -0.140273 0.0095184 -1.5311952 0.237811 -0.1363619 0.2099525 -1.3797906 0.5265336 0.1223147 -0.2265458 0.1364075 0.4507888 -0.1591956 -0.2405167 -0.1391821 0.805818 0.3641146 -0.0473748 0.0558625 -0.0743664 0.3515044 0.0418513 0.0395589 0.000429 0.392782 0.4301242 0.0742885 0.0279673 0.0600799 0.7012135 0.2637177 0.0325231 0.3108744 0.5628736 0.6044791 -0.2590436 0.0440354 -0.2519728 0.6657132 -0.1521103 0.0500181 -0.1591391 0.4129425 -1.1359928 -0.0707865 0.0024216 -0.0589288 -0.6428494 -0.0471375 0.0032035 -0.0620316 -1.1171243 0.8513479 0.0391802 0.318323 0.0641955 0.3316845 0.0870772 0.3010614 0.061877 0.6226727 -0.8275096 0.0005259 -0.0936798 -0.0145881 -1.1574373 -0.0412922 -0.1025692 -0.0397115 -1.0667125 0.5356315 0.0946052 -0.0154768 0.1615172 0.4451443 -0.0298013 -0.0512536 -0.0201483 0.4405838 0.4141472 0.0192303 -0.0308701 -0.0208096 0.285789 0.0271567 -0.0175523 0.0669539 0.3888185 0.4579567 -0.168174 0.0807483 -0.2107222 0.8241983 -0.1373106 0.1016583 -0.1588786 0.4656393 -1.0640688 -0.0282187 0.0586072 -0.0422733 -0.9321712 -0.0802914 0.0631909 -0.0642766 -1.1848421 0.4739952 -0.0853962 0.1308799 -0.0693993 0.455916 -0.1376041 0.1230268 -0.1854826 0.6878361 -0.7789396 0.1491637 -0.1424978 0.1713756 -0.8120808 0.0199906 -0.1438048 0.0072514 -1.0151595 0.3925783 -0.057935 0.0211559 -0.0306838 0.4603536 0.1603262 0.0545791 0.1687088 0.6331899 -1.2440664 -0.0130721 -0.1167878 -0.0088452 -1.0053309 0.1035856 -0.0809447 0.0725352 -1.2336541 0.8240992 0.0969036 0.3077562 0.064492 0.3489723 -0.0174961 0.2800017 0.0120583 0.623782 -0.941887 0.1285749 0.0478715 0.1156637 -1.1223424 0.0111928 0.0660855 0.0231472 -1.1223637 0.6381436 0.0061569 -0.2500792 -0.0092236 0.4154813 -0.0319675 -0.3086985 -0.0471864 0.6566283 0.3788633 0.0534307 0.0866321 0.0894376 0.5788062 0.1821503 0.1369615 0.1966987 0.6487431 -1.1228775 0.001522 -0.021821 -0.0163258 -0.6446751 0.0693605 -0.0202383 0.049268 -1.1368739 0.403676 -0.0473228 0.0052203 -0.016265 0.2846244 -0.0514926 0.0273784 -0.0095151 0.4052759 0.6039532 0.0385481 -0.2679007 0.0247821 0.3670814 -0.0988476 -0.2808742 -0.1142204 0.8293736 -0.9834978 0.0812891 -0.1281793 0.0957965 -1.1075654 -0.0653316 -0.1509007 -0.0421032 -0.9008017 0.5673003 -0.0013777 -0.0957055 0.0358607 0.4314034 -0.0475144 -0.0376983 -0.0014382 0.3938739 0.4404249 0.0698806 0.1471816 0.0545395 0.6013865 0.2597368 0.1105525 0.2287584 0.6680643 118.5053417|0.7908445|116.0794145|0.5010195|1.2584378|122.6809434 -0.000073323 0.000059969 -0.000002511 0.000018186 -0.000011054 0.000021412 0.000001054 -0.000012420 -0.000011194 0.000024574 0.000011131 -0.000012407 0.000033219 -0.000049317 0.000070543 -0.000027335 0.000020468 -0.000036515 0.000014230 0.000014293 -0.000005166 0.000020131 0.000016903 -0.000016932 -0.000003326 0.000021614 -0.000001310 0.000019782 0.000000832 -0.000007422 0.000003000 0.000015339 0.000005581 -0.000013036 -0.000002091 0.000014432 0.000006102 -0.000010559 -0.000015975 0.000001949 0.000012828 -0.000006556 0.000009258 -0.000000364 -0.000009059 -0.000066383 -0.000058898 0.000004450 0.000058885 0.000034421 -0.000029481 -0.000012179 -0.000004301 0.000046476 -0.000011778 -0.000008653 -0.000043859 0.000014151 -0.000029993 -0.000005362 -0.000004862 0.000006278 0.000020998 -0.000000497 -0.000029000 0.000004769 0.000017659 0.000002211 -0.000001706 0.000000021 0.000012027 -0.000002669 -0.000010039 -0.000009002 -0.000002061 0.000002580 0.000006098 0.000005184 -0.000016738 0.000000154 0.000007322 -0.000011564 -0.000006547 0.000001412 0.000012958 -0.000004678 0.000002572 -0.000006680 0.000002310 0.000005033 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5529,-1.2006,.7615;.5491,-1.042,1.7004;-.1252,-2.1915,-.1769;-1.6509,-1.6961,1.4909;-.9054,.035,.1302;-.2858,.2983,-.584;.0064,.6501,4.47;-.7683,1.5476,1.1559;1.2269,.0613,-2.0925;-3.1205,-.1433,-1.509;-2.3827,-.124,-.858;2.9147,.2037,.7183;2.1755,-.2256,1.1779;-3.4363,-1.0552,-1.5017;2.5465,1.0739,.45;-.5151,2.3496,1.6596;-.1307,1.984,2.4802;.6401,.8572,3.772;.5909,.1036,3.1598;.6404,.8449,-2.0749;-.0725,.688,-2.7326;1.6611,2.5751,-.1244;.9397,2.5995,.5394;1.2676,2.0977,-.8806;-1.5523,.429,-3.7192;-1.4476,-.3678,-4.2536;-2.167,.1737,-2.9943;2.2792,-1.3699,-1.5335;1.5167,-1.8272,-1.1442;2.6335,-.8424,-.7856; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5529,-1.2006,.7615;.5491,-1.042,1.7004;-.1252,-2.1915,-.1769;-1.6509,-1.6961,1.4909;-.9054,.035,.1302;-.2858,.2983,-.584;.0064,.6501,4.47;-.7683,1.5476,1.1559;1.2269,.0613,-2.0925;-3.1205,-.1433,-1.509;-2.3827,-.124,-.858;2.9147,.2037,.7183;2.1755,-.2256,1.1779;-3.4363,-1.0552,-1.5017;2.5465,1.0739,.45;-.5151,2.3496,1.6596;-.1307,1.984,2.4802;.6401,.8572,3.772;.5909,.1036,3.1598;.6404,.8449,-2.0749;-.0725,.688,-2.7326;1.6611,2.5751,-.1244;.9397,2.5995,.5394;1.2676,2.0977,-.8806;-1.5523,.429,-3.7192;-1.4476,-.3678,-4.2536;-2.167,.1737,-2.9943;2.2792,-1.3699,-1.5335;1.5167,-1.8272,-1.1442;2.6335,-.8424,-.7856; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1069.9938798535 30 30 30 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) -0.0335754624 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.456410 0.000000 1.430137 2.302182 0.000000 1.408245 2.304724 2.314008 0.000000 1.431554 2.396020 2.379045 2.324640 0.000000 2.031836 2.777067 2.527915 3.185325 0.981453 0.000000 4.182200 3.290677 5.448408 4.138366 4.477002 5.074672 0.000000 2.784729 2.956079 4.021284 3.378319 1.832778 2.195685 3.519788 0.000000 3.592397 4.007832 3.251569 4.920457 3.080172 2.149404 6.700945 4.091702 0.000000 3.586878 4.957230 3.865431 3.683831 2.761446 3.014278 6.793759 3.936201 4.391126 0.000000 2.670222 3.997991 3.136026 2.919678 1.784509 2.156473 5.890235 3.075183 3.819358 0.984100 0.000000 3.741380 2.848177 3.972247 5.005045 3.868720 3.456625 4.767907 3.944891 3.281686 6.442405 5.536664 0.000000 2.927112 1.893262 3.315590 4.111111 3.264523 3.071966 4.038487 3.436658 3.417307 5.939166 4.993252 0.970573 0.000000 3.668405 5.112456 3.742924 3.543202 3.202700 3.549578 7.100817 4.577788 4.831219 0.965140 1.546445 6.844559 6.273802 0.000000 3.856967 3.166981 4.265320 5.135555 3.618929 3.113298 4.774109 3.422061 3.038223 6.118293 5.238583 0.982236 1.534976 6.643454 0.000000 3.662263 3.554940 4.913894 4.205513 2.801647 3.048723 3.325421 0.980328 4.727542 4.800285 3.993190 4.153919 3.755425 5.488222 3.530490 0.000000 3.643362 3.197992 4.949233 4.102809 3.149883 3.500803 2.399402 1.533269 5.142943 5.420197 4.545297 3.943147 3.449155 6.001698 3.481021 0.977190 0.000000 3.836806 2.811936 5.047159 4.119663 4.040722 4.488295 0.965279 3.050298 5.947277 6.559903 5.615842 3.863404 3.202943 6.934477 3.836245 2.832656 1.879456 0.000000 2.959903 1.855798 4.112585 3.324106 3.379664 3.850052 1.535254 2.819308 5.290838 5.969369 5.003735 3.372079 2.558684 6.268265 3.479761 2.918680 2.125694 0.972225 0.000000 3.695034 4.221579 3.661724 4.941852 2.812097 1.838335 6.578431 3.593947 0.978913 3.929527 3.399855 3.658611 3.752795 4.534148 3.171841 4.188845 4.758331 5.846921 5.287184 0.000000 4.000815 4.799052 3.850465 5.100367 3.052187 2.194046 7.203129 4.042720 1.578215 3.388050 3.083973 4.589791 4.602202 3.983646 4.139618 4.716855 5.371859 6.545703 5.958370 0.982514 0.000000 4.465677 4.201164 5.090525 5.641050 3.619899 3.030771 5.249021 2.932024 3.221947 5.671860 4.916889 2.811635 3.131228 6.407759 1.835089 2.823059 3.216225 4.378969 4.247326 2.799948 3.656321 0.000000 4.088752 3.842020 4.959876 5.105753 3.185683 2.838957 4.485621 2.098510 3.667675 5.310736 4.517627 3.110087 3.148984 6.055791 2.217510 1.853086 2.300314 3.684412 3.635641 3.162726 3.922265 0.980641 0.000000 4.109612 4.127350 4.564155 5.341712 3.161954 2.395575 5.684575 2.931627 2.370064 4.967074 4.273299 2.975987 3.234079 5.696741 2.110478 3.113543 3.641849 4.855774 4.556181 1.840983 2.685659 0.976998 1.541307 0.000000 4.871472 5.996000 4.631598 5.627741 3.923236 3.383845 8.339157 5.062880 3.241146 2.769832 3.030183 6.300463 6.189245 3.266472 5.881980 5.804879 6.547710 7.817185 7.212506 2.772099 1.797320 5.277670 5.390433 4.335188 0.000000 5.161934 6.316003 4.657726 5.899623 4.435560 3.906331 8.902355 5.778713 3.465180 3.222117 3.530447 6.638981 6.530613 3.464150 6.336801 6.574264 7.253327 8.382731 7.703045 3.252283 2.306390 5.947693 6.121883 4.982815 0.965147 0.000000 4.312770 5.558355 4.207244 4.886697 3.372437 3.059993 7.788833 4.589985 3.513405 1.793270 2.167689 6.293429 6.035210 2.312860 5.906750 5.396495 6.115085 7.357287 6.744171 3.029369 2.172552 5.353182 5.293644 4.468262 0.984150 1.548135 0.000000 3.649195 3.682223 2.880400 4.969841 3.857846 3.203710 6.729640 5.003216 1.862318 5.537355 4.872599 2.819624 2.944830 5.724249 3.158694 5.642637 5.759025 5.982879 5.200811 2.807865 3.347129 4.234412 4.674099 3.670636 4.763799 4.721500 4.928019 0.000000 2.882314 3.105571 1.940188 4.122483 3.310317 2.842651 6.319620 4.679897 2.133010 4.946973 4.264781 3.089922 2.896813 5.025522 3.466693 5.425502 5.511451 5.669549 4.807243 2.962139 3.372665 4.521167 4.771089 3.941594 4.597807 4.537118 4.582151 0.970626 0.000000 3.560217 3.250344 3.130664 4.926210 3.759272 3.140772 6.062244 4.588483 2.122114 5.841315 5.067948 1.853364 2.108504 6.115608 2.281724 5.107097 5.127891 5.256811 4.542391 2.912362 3.668160 3.614141 4.058502 3.243277 5.267210 5.376626 5.381043 0.981371 1.531568 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2242,-1.2643,-.8457;1.5515,-.7223,-1.1019;-.576,-.8804,-1.9671;.3467,-2.667,-.822;-.3166,-.8017,.3965;-.6592,.117,.3542;4.0431,-1.74,.7914;.8727,-.5663,1.771;-1.4084,1.9212,-.5421;-2.7425,-1.947,1.0513;-1.846,-1.6271,.8014;1.8409,2.1077,-.9629;1.8818,1.1407,-1.0358;-2.9967,-2.5542,.3455;1.5676,2.2583,-.0315;1.5432,-.2772,2.4251;2.3892,-.4659,1.9738;3.7131,-.8383,.6929;3.0379,-.8955,-.0044;-1.5293,1.7354,.4113;-2.4407,1.3863,.5251;.891,2.3639,1.671;1.186,1.4943,2.0149;-.0193,2.1957,1.3585;-3.9838,.5201,.8396;-4.5305,.5372,.0445;-3.6283,-.3964,.8878;-.6655,1.9848,-2.2487;-.7015,1.0192,-2.3411;.2279,2.1439,-1.875; 0.5082679 0.3846392 0.3433302 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= 388 RedAO= T EigKep= 1.41D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59560874858 -1012.59560875 1 1.009311880605e+03 -4.556752168956e+03 1.464873696857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT121.400S Tue Aug 1 19:33:21 2023 -24.64492 -24.64027 -24.63592 -19.12797 -19.12247 -19.12238 -19.11692 -19.11619 -19.11515 -19.11084 -19.11029 -19.10913 -6.85023 -1.19333 -1.15056 -1.14904 -1.02142 -1.01766 -1.01452 -1.00710 -1.00505 -1.00293 -0.99539 -0.99279 -0.98438 -0.57256 -0.54202 -0.53783 -0.53179 -0.52744 -0.52592 -0.52362 -0.51973 -0.51691 -0.51233 -0.49494 -0.48868 -0.43389 -0.42342 -0.42265 -0.41667 -0.41065 -0.40507 -0.40192 -0.40098 -0.39576 -0.39119 -0.37951 -0.37865 -0.37530 -0.36652 -0.35391 -0.32457 -0.32405 -0.32271 -0.31911 -0.31805 -0.31507 -0.31396 -0.31015 -0.30885 -0.00264 0.01855 0.02822 0.03261 0.06418 0.07409 0.08274 0.08509 0.08943 0.10471 0.11897 0.12793 0.13021 0.13451 0.13713 0.14387 0.14555 0.15464 0.15908 0.16246 0.16854 0.17523 0.17740 0.18601 0.19111 0.19739 0.20279 0.20359 0.21361 0.21943 0.22110 0.22532 0.23268 0.23402 0.23833 0.24301 0.24918 0.25480 0.26093 0.26568 0.26598 0.26929 0.27299 0.27585 0.28138 0.28412 0.29357 0.29702 0.30231 0.30534 0.30931 0.31154 0.31613 0.32257 0.33289 0.33733 0.35690 0.36633 0.37692 0.39013 0.41233 0.41583 0.43039 0.43814 0.44779 0.46398 0.48454 0.49047 0.50150 0.50740 0.51370 0.51952 0.53108 0.53615 0.54070 0.54880 0.56138 0.56435 0.57699 0.57949 0.59212 0.60699 0.61329 0.62339 0.63742 0.64082 0.65252 0.67187 0.67264 0.68563 0.70232 0.72047 0.76976 0.79756 0.94307 0.95420 0.96390 0.97236 0.97704 0.99091 0.99431 1.00145 1.01030 1.01562 1.03018 1.03141 1.03620 1.04872 1.05305 1.06558 1.06891 1.08132 1.09098 1.10275 1.10673 1.11033 1.11720 1.12252 1.13008 1.15571 1.17627 1.21145 1.22312 1.23606 1.24502 1.26495 1.27707 1.28456 1.30818 1.31132 1.31861 1.33423 1.33739 1.34058 1.35166 1.35774 1.36555 1.37059 1.38243 1.39049 1.40263 1.40442 1.41244 1.41796 1.42445 1.43027 1.43887 1.45718 1.46031 1.47497 1.48328 1.49345 1.50668 1.50802 1.52098 1.53698 1.54255 1.55798 1.57963 1.58566 1.60228 1.61188 1.63257 1.64150 1.64856 1.67002 1.67776 1.69842 1.71370 1.72008 1.72991 1.74527 1.75581 1.76978 1.78550 1.80409 1.84290 1.85688 2.02240 2.02976 2.03493 2.07552 2.08329 2.13863 2.18366 2.20275 2.21049 2.23291 2.25369 2.27001 2.28524 2.31957 2.33403 2.36755 2.38264 2.38713 2.41221 2.42770 2.43824 2.48780 2.53605 2.57385 2.60227 2.61993 2.65078 2.68638 2.69709 2.71087 2.72696 2.73450 2.74255 2.76326 2.77546 2.78120 2.80537 2.81523 2.84853 2.90787 3.06994 3.08465 3.08732 3.09600 3.10294 3.11034 3.11525 3.13215 3.13809 3.14168 3.14476 3.15352 3.15908 3.17337 3.17675 3.19931 3.22132 3.22384 3.25136 3.30907 3.31947 3.32341 3.33934 3.34394 3.36174 3.37129 3.38472 3.55312 3.69067 3.69806 3.70846 3.73042 3.73399 3.75947 3.77963 3.79037 3.79328 3.81199 3.81657 3.83445 3.85341 3.86056 3.88153 3.89405 3.90609 3.91885 3.92665 3.93148 3.94304 3.94678 3.95456 3.96327 3.98285 3.98745 4.09857 4.21723 4.23232 4.36825 4.64721 4.66767 5.00419 5.00867 5.02766 5.04720 5.05550 5.05585 5.06431 5.09914 5.24615 5.33444 5.36216 5.36846 5.39504 5.42379 5.43261 5.43985 5.47948 5.50340 5.64333 5.66760 5.67392 5.68516 5.70348 5.71774 5.73478 5.74230 5.77639 6.34314 6.35421 6.37008 6.41920 6.45548 6.46321 6.53181 6.63360 6.67732 14.56753 49.87878 49.89170 49.90735 49.91802 49.92400 49.93545 49.94998 49.96790 50.00052 66.84484 66.86003 66.87894 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 29 30 B F F F O 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 1.003789 -0.482530 -0.470903 -0.451320 -0.891775 0.467629 0.323033 0.359576 0.401221 -0.719435 0.385730 -0.701370 0.294329 0.311916 0.382474 -0.762681 0.385632 -0.682485 0.325049 -0.918406 0.465723 -0.767864 0.383188 0.378809 -0.726753 0.307312 0.421438 -0.713380 0.317268 0.374785 -1.00000 -3.5888 -5.1024 -2.6194 6.7657 -91.4335 -113.7894 -118.6808 -8.5657 8.6974 -0.6209 16.5344 -5.8215 -10.7129 -8.5657 8.6974 -0.6209 -45.6209 -61.7044 -28.4122 -6.9032 -69.7368 -52.3386 5.1126 -24.0495 2.9557 -14.5243 -2082.7685 -1545.3604 -1225.0137 -130.0623 236.7115 -50.5840 -8.9051 -49.4643 54.0103 -535.2867 -627.0178 -531.2628 -2.0976 35.5744 -19.3452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF24 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5956087 RMSD=3.579e-09 Dipole=-1.8095839,-1.9046343,-0.428008 Quadrupole=-8.224156,-6.382264,14.60642,2.4223801,0.5643355,5.6727826 PG=C01 [X(B1F3H17O9)] 0 -0.5529013347 -1.2005820511 0.7614888839 0 0.549129317 -1.0420065505 1.7003770263 0 -0.1251985617 -2.1914519261 -0.1768810792 0 -1.650882254 -1.696091627 1.4909141943 0 -0.9053575775 0.0349626378 0.1301806792 0 -0.2858393475 0.2982810072 -0.5840394029 0 0.0063869634 0.6501181259 4.4699793881 0 -0.7683010362 1.5476480588 1.1558876165 0 1.2268620375 0.0613145508 -2.0925216649 0 -3.1205105881 -0.1432545852 -1.5090027316 0 -2.3827320797 -0.1240292734 -0.8580289264 0 2.9146818103 0.2036697356 0.7182547395 0 2.1754623584 -0.2255955741 1.1779259157 0 -3.4362842678 -1.0552470575 -1.5017327757 0 2.5464663807 1.0738549931 0.4499589599 0 -0.5151377773 2.3496415329 1.6596307993 0 -0.1306682215 1.9840199218 2.4802432416 0 0.6401493501 0.8572475945 3.7719783551 0 0.5909343082 0.1035732493 3.1597896201 0 0.6403986718 0.8449098957 -2.0749299213 0 -0.0724634087 0.6880450398 -2.7326183988 0 1.661078477 2.5750890863 -0.1244420084 0 0.9396933626 2.5995131002 0.5393823792 0 1.2675602618 2.0976679945 -0.8805756268 0 -1.5522793935 0.4290217016 -3.7192335369 0 -1.4476221936 -0.3678233497 -4.2536427674 0 -2.1669808404 0.1737495442 -2.9942998768 0 2.2792236881 -1.3698643447 -1.5335140822 0 1.5167111725 -1.8271970397 -1.1442376779 0 2.6335218774 -0.8423965232 -0.7856240143 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5529,-1.2006,.7615;.5491,-1.042,1.7004;-.1252,-2.1915,-.1769;-1.6509,-1.6961,1.4909;-.9054,.035,.1302;-.2858,.2983,-.584;.0064,.6501,4.47;-.7683,1.5476,1.1559;1.2269,.0613,-2.0925;-3.1205,-.1433,-1.509;-2.3827,-.124,-.858;2.9147,.2037,.7183;2.1755,-.2256,1.1779;-3.4363,-1.0552,-1.5017;2.5465,1.0739,.45;-.5151,2.3496,1.6596;-.1307,1.984,2.4802;.6401,.8572,3.772;.5909,.1036,3.1598;.6404,.8449,-2.0749;-.0725,.688,-2.7326;1.6611,2.5751,-.1244;.9397,2.5995,.5394;1.2676,2.0977,-.8806;-1.5523,.429,-3.7192;-1.4476,-.3678,-4.2536;-2.167,.1737,-2.9943;2.2792,-1.3699,-1.5335;1.5167,-1.8272,-1.1442;2.6335,-.8424,-.7856; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1069.9938798535 30 30 30 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) -0.0335754624 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.456410 0.000000 1.430137 2.302182 0.000000 1.408245 2.304724 2.314008 0.000000 1.431554 2.396020 2.379045 2.324640 0.000000 2.031836 2.777067 2.527915 3.185325 0.981453 0.000000 4.182200 3.290677 5.448408 4.138366 4.477002 5.074672 0.000000 2.784729 2.956079 4.021284 3.378319 1.832778 2.195685 3.519788 0.000000 3.592397 4.007832 3.251569 4.920457 3.080172 2.149404 6.700945 4.091702 0.000000 3.586878 4.957230 3.865431 3.683831 2.761446 3.014278 6.793759 3.936201 4.391126 0.000000 2.670222 3.997991 3.136026 2.919678 1.784509 2.156473 5.890235 3.075183 3.819358 0.984100 0.000000 3.741380 2.848177 3.972247 5.005045 3.868720 3.456625 4.767907 3.944891 3.281686 6.442405 5.536664 0.000000 2.927112 1.893262 3.315590 4.111111 3.264523 3.071966 4.038487 3.436658 3.417307 5.939166 4.993252 0.970573 0.000000 3.668405 5.112456 3.742924 3.543202 3.202700 3.549578 7.100817 4.577788 4.831219 0.965140 1.546445 6.844559 6.273802 0.000000 3.856967 3.166981 4.265320 5.135555 3.618929 3.113298 4.774109 3.422061 3.038223 6.118293 5.238583 0.982236 1.534976 6.643454 0.000000 3.662263 3.554940 4.913894 4.205513 2.801647 3.048723 3.325421 0.980328 4.727542 4.800285 3.993190 4.153919 3.755425 5.488222 3.530490 0.000000 3.643362 3.197992 4.949233 4.102809 3.149883 3.500803 2.399402 1.533269 5.142943 5.420197 4.545297 3.943147 3.449155 6.001698 3.481021 0.977190 0.000000 3.836806 2.811936 5.047159 4.119663 4.040722 4.488295 0.965279 3.050298 5.947277 6.559903 5.615842 3.863404 3.202943 6.934477 3.836245 2.832656 1.879456 0.000000 2.959903 1.855798 4.112585 3.324106 3.379664 3.850052 1.535254 2.819308 5.290838 5.969369 5.003735 3.372079 2.558684 6.268265 3.479761 2.918680 2.125694 0.972225 0.000000 3.695034 4.221579 3.661724 4.941852 2.812097 1.838335 6.578431 3.593947 0.978913 3.929527 3.399855 3.658611 3.752795 4.534148 3.171841 4.188845 4.758331 5.846921 5.287184 0.000000 4.000815 4.799052 3.850465 5.100367 3.052187 2.194046 7.203129 4.042720 1.578215 3.388050 3.083973 4.589791 4.602202 3.983646 4.139618 4.716855 5.371859 6.545703 5.958370 0.982514 0.000000 4.465677 4.201164 5.090525 5.641050 3.619899 3.030771 5.249021 2.932024 3.221947 5.671860 4.916889 2.811635 3.131228 6.407759 1.835089 2.823059 3.216225 4.378969 4.247326 2.799948 3.656321 0.000000 4.088752 3.842020 4.959876 5.105753 3.185683 2.838957 4.485621 2.098510 3.667675 5.310736 4.517627 3.110087 3.148984 6.055791 2.217510 1.853086 2.300314 3.684412 3.635641 3.162726 3.922265 0.980641 0.000000 4.109612 4.127350 4.564155 5.341712 3.161954 2.395575 5.684575 2.931627 2.370064 4.967074 4.273299 2.975987 3.234079 5.696741 2.110478 3.113543 3.641849 4.855774 4.556181 1.840983 2.685659 0.976998 1.541307 0.000000 4.871472 5.996000 4.631598 5.627741 3.923236 3.383845 8.339157 5.062880 3.241146 2.769832 3.030183 6.300463 6.189245 3.266472 5.881980 5.804879 6.547710 7.817185 7.212506 2.772099 1.797320 5.277670 5.390433 4.335188 0.000000 5.161934 6.316003 4.657726 5.899623 4.435560 3.906331 8.902355 5.778713 3.465180 3.222117 3.530447 6.638981 6.530613 3.464150 6.336801 6.574264 7.253327 8.382731 7.703045 3.252283 2.306390 5.947693 6.121883 4.982815 0.965147 0.000000 4.312770 5.558355 4.207244 4.886697 3.372437 3.059993 7.788833 4.589985 3.513405 1.793270 2.167689 6.293429 6.035210 2.312860 5.906750 5.396495 6.115085 7.357287 6.744171 3.029369 2.172552 5.353182 5.293644 4.468262 0.984150 1.548135 0.000000 3.649195 3.682223 2.880400 4.969841 3.857846 3.203710 6.729640 5.003216 1.862318 5.537355 4.872599 2.819624 2.944830 5.724249 3.158694 5.642637 5.759025 5.982879 5.200811 2.807865 3.347129 4.234412 4.674099 3.670636 4.763799 4.721500 4.928019 0.000000 2.882314 3.105571 1.940188 4.122483 3.310317 2.842651 6.319620 4.679897 2.133010 4.946973 4.264781 3.089922 2.896813 5.025522 3.466693 5.425502 5.511451 5.669549 4.807243 2.962139 3.372665 4.521167 4.771089 3.941594 4.597807 4.537118 4.582151 0.970626 0.000000 3.560217 3.250344 3.130664 4.926210 3.759272 3.140772 6.062244 4.588483 2.122114 5.841315 5.067948 1.853364 2.108504 6.115608 2.281724 5.107097 5.127891 5.256811 4.542391 2.912362 3.668160 3.614141 4.058502 3.243277 5.267210 5.376626 5.381043 0.981371 1.531568 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2242,-1.2643,-.8457;1.5515,-.7223,-1.1019;-.576,-.8804,-1.9671;.3467,-2.667,-.822;-.3166,-.8017,.3965;-.6592,.117,.3542;4.0431,-1.74,.7914;.8727,-.5663,1.771;-1.4084,1.9212,-.5421;-2.7425,-1.947,1.0513;-1.846,-1.6271,.8014;1.8409,2.1077,-.9629;1.8818,1.1407,-1.0358;-2.9967,-2.5542,.3455;1.5676,2.2583,-.0315;1.5432,-.2772,2.4251;2.3892,-.4659,1.9738;3.7131,-.8383,.6929;3.0379,-.8955,-.0044;-1.5293,1.7354,.4113;-2.4407,1.3863,.5251;.891,2.3639,1.671;1.186,1.4943,2.0149;-.0193,2.1957,1.3585;-3.9838,.5201,.8396;-4.5305,.5372,.0445;-3.6283,-.3964,.8878;-.6655,1.9848,-2.2487;-.7015,1.0192,-2.3411;.2279,2.1439,-1.875; 0.5082679 0.3846392 0.3433302 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= 388 RedAO= T EigKep= 1.41D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59560874858 -1012.59560875 1 1.009311880605e+03 -4.556752168956e+03 1.464873696857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT3710.600S Tue Aug 1 19:42:10 2023 -24.64492 -24.64027 -24.63592 -19.12797 -19.12247 -19.12238 -19.11692 -19.11619 -19.11515 -19.11084 -19.11029 -19.10913 -6.85023 -1.19333 -1.15056 -1.14904 -1.02142 -1.01766 -1.01452 -1.00710 -1.00505 -1.00293 -0.99539 -0.99279 -0.98438 -0.57256 -0.54202 -0.53783 -0.53179 -0.52744 -0.52592 -0.52362 -0.51973 -0.51691 -0.51233 -0.49494 -0.48868 -0.43389 -0.42342 -0.42265 -0.41667 -0.41065 -0.40507 -0.40192 -0.40098 -0.39576 -0.39119 -0.37951 -0.37865 -0.37530 -0.36652 -0.35391 -0.32457 -0.32405 -0.32271 -0.31911 -0.31805 -0.31507 -0.31396 -0.31015 -0.30885 -0.00264 0.01855 0.02822 0.03261 0.06418 0.07409 0.08274 0.08509 0.08943 0.10471 0.11897 0.12793 0.13021 0.13451 0.13713 0.14387 0.14555 0.15464 0.15908 0.16246 0.16854 0.17523 0.17740 0.18601 0.19111 0.19739 0.20279 0.20359 0.21361 0.21943 0.22110 0.22532 0.23268 0.23402 0.23833 0.24301 0.24918 0.25480 0.26093 0.26568 0.26598 0.26929 0.27299 0.27585 0.28138 0.28412 0.29357 0.29702 0.30231 0.30534 0.30931 0.31154 0.31613 0.32257 0.33289 0.33733 0.35690 0.36633 0.37692 0.39013 0.41233 0.41583 0.43039 0.43814 0.44779 0.46398 0.48454 0.49047 0.50150 0.50740 0.51370 0.51952 0.53108 0.53615 0.54070 0.54880 0.56138 0.56435 0.57699 0.57949 0.59212 0.60699 0.61329 0.62339 0.63742 0.64082 0.65252 0.67187 0.67264 0.68563 0.70232 0.72047 0.76976 0.79756 0.94307 0.95420 0.96390 0.97236 0.97704 0.99091 0.99431 1.00145 1.01030 1.01562 1.03018 1.03141 1.03620 1.04872 1.05305 1.06558 1.06891 1.08132 1.09098 1.10275 1.10673 1.11033 1.11720 1.12252 1.13008 1.15571 1.17627 1.21145 1.22312 1.23606 1.24502 1.26495 1.27707 1.28456 1.30818 1.31132 1.31861 1.33423 1.33739 1.34058 1.35166 1.35774 1.36555 1.37059 1.38243 1.39049 1.40263 1.40442 1.41244 1.41796 1.42445 1.43027 1.43887 1.45718 1.46031 1.47497 1.48328 1.49345 1.50668 1.50802 1.52098 1.53698 1.54255 1.55798 1.57963 1.58566 1.60228 1.61188 1.63257 1.64150 1.64856 1.67002 1.67776 1.69842 1.71370 1.72008 1.72991 1.74527 1.75581 1.76978 1.78550 1.80409 1.84290 1.85688 2.02240 2.02976 2.03493 2.07552 2.08329 2.13863 2.18366 2.20275 2.21049 2.23291 2.25369 2.27001 2.28524 2.31957 2.33403 2.36755 2.38264 2.38713 2.41221 2.42770 2.43824 2.48780 2.53605 2.57385 2.60227 2.61993 2.65078 2.68638 2.69709 2.71087 2.72696 2.73450 2.74255 2.76326 2.77546 2.78120 2.80537 2.81523 2.84853 2.90787 3.06994 3.08465 3.08732 3.09600 3.10294 3.11034 3.11525 3.13215 3.13809 3.14168 3.14476 3.15352 3.15908 3.17337 3.17675 3.19931 3.22132 3.22384 3.25136 3.30907 3.31947 3.32341 3.33934 3.34394 3.36174 3.37129 3.38472 3.55312 3.69067 3.69806 3.70846 3.73042 3.73399 3.75947 3.77963 3.79037 3.79328 3.81199 3.81657 3.83445 3.85341 3.86056 3.88153 3.89405 3.90609 3.91885 3.92665 3.93148 3.94304 3.94678 3.95456 3.96327 3.98285 3.98745 4.09857 4.21723 4.23232 4.36825 4.64721 4.66767 5.00419 5.00867 5.02766 5.04720 5.05550 5.05585 5.06431 5.09914 5.24615 5.33444 5.36216 5.36846 5.39504 5.42379 5.43261 5.43985 5.47948 5.50340 5.64333 5.66760 5.67392 5.68516 5.70348 5.71774 5.73478 5.74230 5.77639 6.34314 6.35421 6.37008 6.41920 6.45548 6.46321 6.53181 6.63360 6.67732 14.56753 49.87878 49.89170 49.90735 49.91802 49.92400 49.93545 49.94998 49.96790 50.00052 66.84484 66.86003 66.87894 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 29 30 B F F F O 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 1.003789 -0.482530 -0.470903 -0.451320 -0.891775 0.467629 0.323033 0.359576 0.401221 -0.719435 0.385730 -0.701370 0.294329 0.311916 0.382474 -0.762681 0.385632 -0.682485 0.325049 -0.918406 0.465723 -0.767864 0.383188 0.378809 -0.726753 0.307312 0.421438 -0.713380 0.317268 0.374785 -1.00000 -3.5888 -5.1024 -2.6194 6.7657 -91.4335 -113.7894 -118.6808 -8.5657 8.6974 -0.6209 16.5344 -5.8215 -10.7129 -8.5657 8.6974 -0.6209 -45.6209 -61.7044 -28.4122 -6.9032 -69.7368 -52.3386 5.1126 -24.0495 2.9557 -14.5243 -2082.7685 -1545.3604 -1225.0137 -130.0623 236.7115 -50.5840 -8.9051 -49.4643 54.0103 -535.2867 -627.0178 -531.2628 -2.0976 35.5744 -19.3452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF24 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5956087 RMSD=3.578e-09 Dipole=-1.8095839,-1.9046343,-0.428008 Quadrupole=-8.224156,-6.382264,14.60642,2.4223801,0.5643355,5.6727826 PG=C01 [X(B1F3H17O9)] 0 -0.5529013347 -1.2005820511 0.7614888839 0 0.549129317 -1.0420065505 1.7003770263 0 -0.1251985617 -2.1914519261 -0.1768810792 0 -1.650882254 -1.696091627 1.4909141943 0 -0.9053575775 0.0349626378 0.1301806792 0 -0.2858393475 0.2982810072 -0.5840394029 0 0.0063869634 0.6501181259 4.4699793881 0 -0.7683010362 1.5476480588 1.1558876165 0 1.2268620375 0.0613145508 -2.0925216649 0 -3.1205105881 -0.1432545852 -1.5090027316 0 -2.3827320797 -0.1240292734 -0.8580289264 0 2.9146818103 0.2036697356 0.7182547395 0 2.1754623584 -0.2255955741 1.1779259157 0 -3.4362842678 -1.0552470575 -1.5017327757 0 2.5464663807 1.0738549931 0.4499589599 0 -0.5151377773 2.3496415329 1.6596307993 0 -0.1306682215 1.9840199218 2.4802432416 0 0.6401493501 0.8572475945 3.7719783551 0 0.5909343082 0.1035732493 3.1597896201 0 0.6403986718 0.8449098957 -2.0749299213 0 -0.0724634087 0.6880450398 -2.7326183988 0 1.661078477 2.5750890863 -0.1244420084 0 0.9396933626 2.5995131002 0.5393823792 0 1.2675602618 2.0976679945 -0.8805756268 0 -1.5522793935 0.4290217016 -3.7192335369 0 -1.4476221936 -0.3678233497 -4.2536427674 0 -2.1669808404 0.1737495442 -2.9942998768 0 2.2792236881 -1.3698643447 -1.5335140822 0 1.5167111725 -1.8271970397 -1.1442376779 0 2.6335218774 -0.8423965232 -0.7856240143 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5529,-1.2006,.7615;.5491,-1.042,1.7004;-.1252,-2.1915,-.1769;-1.6509,-1.6961,1.4909;-.9054,.035,.1302;-.2858,.2983,-.584;.0064,.6501,4.47;-.7683,1.5476,1.1559;1.2269,.0613,-2.0925;-3.1205,-.1433,-1.509;-2.3827,-.124,-.858;2.9147,.2037,.7183;2.1755,-.2256,1.1779;-3.4363,-1.0552,-1.5017;2.5465,1.0739,.45;-.5151,2.3496,1.6596;-.1307,1.984,2.4802;.6401,.8572,3.772;.5909,.1036,3.1598;.6404,.8449,-2.0749;-.0725,.688,-2.7326;1.6611,2.5751,-.1244;.9397,2.5995,.5394;1.2676,2.0977,-.8806;-1.5523,.429,-3.7192;-1.4476,-.3678,-4.2536;-2.167,.1737,-2.9943;2.2792,-1.3699,-1.5335;1.5167,-1.8272,-1.1442;2.6335,-.8424,-.7856; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1069.9938798535 30 30 30 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) -0.0335754624 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.456410 0.000000 1.430137 2.302182 0.000000 1.408245 2.304724 2.314008 0.000000 1.431554 2.396020 2.379045 2.324640 0.000000 2.031836 2.777067 2.527915 3.185325 0.981453 0.000000 4.182200 3.290677 5.448408 4.138366 4.477002 5.074672 0.000000 2.784729 2.956079 4.021284 3.378319 1.832778 2.195685 3.519788 0.000000 3.592397 4.007832 3.251569 4.920457 3.080172 2.149404 6.700945 4.091702 0.000000 3.586878 4.957230 3.865431 3.683831 2.761446 3.014278 6.793759 3.936201 4.391126 0.000000 2.670222 3.997991 3.136026 2.919678 1.784509 2.156473 5.890235 3.075183 3.819358 0.984100 0.000000 3.741380 2.848177 3.972247 5.005045 3.868720 3.456625 4.767907 3.944891 3.281686 6.442405 5.536664 0.000000 2.927112 1.893262 3.315590 4.111111 3.264523 3.071966 4.038487 3.436658 3.417307 5.939166 4.993252 0.970573 0.000000 3.668405 5.112456 3.742924 3.543202 3.202700 3.549578 7.100817 4.577788 4.831219 0.965140 1.546445 6.844559 6.273802 0.000000 3.856967 3.166981 4.265320 5.135555 3.618929 3.113298 4.774109 3.422061 3.038223 6.118293 5.238583 0.982236 1.534976 6.643454 0.000000 3.662263 3.554940 4.913894 4.205513 2.801647 3.048723 3.325421 0.980328 4.727542 4.800285 3.993190 4.153919 3.755425 5.488222 3.530490 0.000000 3.643362 3.197992 4.949233 4.102809 3.149883 3.500803 2.399402 1.533269 5.142943 5.420197 4.545297 3.943147 3.449155 6.001698 3.481021 0.977190 0.000000 3.836806 2.811936 5.047159 4.119663 4.040722 4.488295 0.965279 3.050298 5.947277 6.559903 5.615842 3.863404 3.202943 6.934477 3.836245 2.832656 1.879456 0.000000 2.959903 1.855798 4.112585 3.324106 3.379664 3.850052 1.535254 2.819308 5.290838 5.969369 5.003735 3.372079 2.558684 6.268265 3.479761 2.918680 2.125694 0.972225 0.000000 3.695034 4.221579 3.661724 4.941852 2.812097 1.838335 6.578431 3.593947 0.978913 3.929527 3.399855 3.658611 3.752795 4.534148 3.171841 4.188845 4.758331 5.846921 5.287184 0.000000 4.000815 4.799052 3.850465 5.100367 3.052187 2.194046 7.203129 4.042720 1.578215 3.388050 3.083973 4.589791 4.602202 3.983646 4.139618 4.716855 5.371859 6.545703 5.958370 0.982514 0.000000 4.465677 4.201164 5.090525 5.641050 3.619899 3.030771 5.249021 2.932024 3.221947 5.671860 4.916889 2.811635 3.131228 6.407759 1.835089 2.823059 3.216225 4.378969 4.247326 2.799948 3.656321 0.000000 4.088752 3.842020 4.959876 5.105753 3.185683 2.838957 4.485621 2.098510 3.667675 5.310736 4.517627 3.110087 3.148984 6.055791 2.217510 1.853086 2.300314 3.684412 3.635641 3.162726 3.922265 0.980641 0.000000 4.109612 4.127350 4.564155 5.341712 3.161954 2.395575 5.684575 2.931627 2.370064 4.967074 4.273299 2.975987 3.234079 5.696741 2.110478 3.113543 3.641849 4.855774 4.556181 1.840983 2.685659 0.976998 1.541307 0.000000 4.871472 5.996000 4.631598 5.627741 3.923236 3.383845 8.339157 5.062880 3.241146 2.769832 3.030183 6.300463 6.189245 3.266472 5.881980 5.804879 6.547710 7.817185 7.212506 2.772099 1.797320 5.277670 5.390433 4.335188 0.000000 5.161934 6.316003 4.657726 5.899623 4.435560 3.906331 8.902355 5.778713 3.465180 3.222117 3.530447 6.638981 6.530613 3.464150 6.336801 6.574264 7.253327 8.382731 7.703045 3.252283 2.306390 5.947693 6.121883 4.982815 0.965147 0.000000 4.312770 5.558355 4.207244 4.886697 3.372437 3.059993 7.788833 4.589985 3.513405 1.793270 2.167689 6.293429 6.035210 2.312860 5.906750 5.396495 6.115085 7.357287 6.744171 3.029369 2.172552 5.353182 5.293644 4.468262 0.984150 1.548135 0.000000 3.649195 3.682223 2.880400 4.969841 3.857846 3.203710 6.729640 5.003216 1.862318 5.537355 4.872599 2.819624 2.944830 5.724249 3.158694 5.642637 5.759025 5.982879 5.200811 2.807865 3.347129 4.234412 4.674099 3.670636 4.763799 4.721500 4.928019 0.000000 2.882314 3.105571 1.940188 4.122483 3.310317 2.842651 6.319620 4.679897 2.133010 4.946973 4.264781 3.089922 2.896813 5.025522 3.466693 5.425502 5.511451 5.669549 4.807243 2.962139 3.372665 4.521167 4.771089 3.941594 4.597807 4.537118 4.582151 0.970626 0.000000 3.560217 3.250344 3.130664 4.926210 3.759272 3.140772 6.062244 4.588483 2.122114 5.841315 5.067948 1.853364 2.108504 6.115608 2.281724 5.107097 5.127891 5.256811 4.542391 2.912362 3.668160 3.614141 4.058502 3.243277 5.267210 5.376626 5.381043 0.981371 1.531568 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2242,-1.2643,-.8457;1.5515,-.7223,-1.1019;-.576,-.8804,-1.9671;.3467,-2.667,-.822;-.3166,-.8017,.3965;-.6592,.117,.3542;4.0431,-1.74,.7914;.8727,-.5663,1.771;-1.4084,1.9212,-.5421;-2.7425,-1.947,1.0513;-1.846,-1.6271,.8014;1.8409,2.1077,-.9629;1.8818,1.1407,-1.0358;-2.9967,-2.5542,.3455;1.5676,2.2583,-.0315;1.5432,-.2772,2.4251;2.3892,-.4659,1.9738;3.7131,-.8383,.6929;3.0379,-.8955,-.0044;-1.5293,1.7354,.4113;-2.4407,1.3863,.5251;.891,2.3639,1.671;1.186,1.4943,2.0149;-.0193,2.1957,1.3585;-3.9838,.5201,.8396;-4.5305,.5372,.0445;-3.6283,-.3964,.8878;-.6655,1.9848,-2.2487;-.7015,1.0192,-2.3411;.2279,2.1439,-1.875; 0.5082679 0.3846392 0.3433302 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= 660 RedAO= T EigKep= 3.11D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60211959114 -1012.64100928555 -0.038889694400 -1012.64119340111 -0.000184115562 -1012.64134734470 -0.000153943591 -1012.64135819775 -0.000010853051 -1012.64135921118 -0.000001013429 -1012.64135923986 -0.000000028678 -1012.64135925330 -0.000000013442 -1012.64135925332 -0.000000000024 -1012.64135925 9 1.009180836138e+03 -4.557212499221e+03 1.465419321085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT2723.900S Tue Aug 1 19:47:51 2023 -24.64299 -24.63825 -24.63410 -19.12769 -19.12225 -19.12213 -19.11653 -19.11560 -19.11474 -19.11060 -19.11001 -19.10685 -6.84023 -1.18970 -1.14779 -1.14600 -1.02003 -1.01633 -1.01317 -1.00562 -1.00366 -1.00141 -0.99405 -0.99091 -0.98260 -0.56925 -0.53990 -0.53652 -0.53035 -0.52572 -0.52440 -0.52194 -0.51828 -0.51544 -0.51035 -0.49225 -0.48583 -0.43274 -0.42273 -0.42185 -0.41611 -0.41057 -0.40493 -0.40157 -0.40067 -0.39588 -0.39068 -0.37906 -0.37829 -0.37485 -0.36566 -0.35277 -0.32467 -0.32410 -0.32275 -0.31915 -0.31798 -0.31514 -0.31395 -0.30971 -0.30884 -0.00298 0.01797 0.02763 0.03197 0.06241 0.07275 0.08003 0.08370 0.08812 0.10226 0.11785 0.12530 0.12768 0.13188 0.13554 0.14108 0.14368 0.15325 0.15672 0.16097 0.16536 0.17299 0.17517 0.18345 0.18688 0.19283 0.19877 0.19908 0.21002 0.21367 0.21804 0.21967 0.22722 0.22879 0.23086 0.23763 0.23942 0.25050 0.25540 0.25919 0.26069 0.26534 0.26826 0.27094 0.27349 0.27725 0.28149 0.28288 0.28764 0.29520 0.29742 0.30276 0.30537 0.31064 0.31810 0.32286 0.34138 0.35760 0.36086 0.37468 0.39306 0.40015 0.41036 0.41661 0.42683 0.43910 0.44633 0.46209 0.46859 0.47520 0.47739 0.49035 0.49737 0.50060 0.50605 0.50813 0.52660 0.53230 0.53736 0.53888 0.54972 0.55333 0.55683 0.56192 0.57498 0.57852 0.58989 0.60021 0.60342 0.60903 0.62139 0.63076 0.63869 0.64878 0.64957 0.66383 0.67350 0.67635 0.68606 0.69067 0.70837 0.71094 0.72184 0.72703 0.73203 0.74645 0.75192 0.76529 0.77202 0.77911 0.78433 0.79557 0.80573 0.81155 0.81988 0.82285 0.83730 0.84603 0.85171 0.86610 0.87646 0.88001 0.89008 0.89518 0.90497 0.91232 0.92446 0.92721 0.93521 0.94615 0.95205 0.95790 0.96424 0.97785 0.98042 0.98933 1.00135 1.00335 1.00687 1.01432 1.02324 1.02677 1.03510 1.03688 1.04112 1.04397 1.04994 1.05669 1.06832 1.06930 1.07901 1.08557 1.09386 1.10089 1.10268 1.10710 1.11632 1.12406 1.12966 1.13353 1.14319 1.15357 1.16689 1.17344 1.18281 1.19213 1.19563 1.20498 1.21157 1.22544 1.23095 1.23747 1.24065 1.24668 1.25643 1.25785 1.27204 1.27568 1.28720 1.29442 1.30578 1.31529 1.31948 1.32555 1.33741 1.34881 1.35856 1.36176 1.37501 1.37962 1.39088 1.39542 1.40761 1.40950 1.42029 1.42362 1.44265 1.45209 1.45373 1.46420 1.46865 1.47459 1.48128 1.49240 1.51967 1.52302 1.53033 1.54077 1.55860 1.56300 1.57332 1.58096 1.58385 1.59281 1.61205 1.61635 1.63253 1.64731 1.66103 1.67486 1.68596 1.69379 1.70659 1.71600 1.73144 1.74544 1.75277 1.76980 1.77541 1.80041 1.82630 1.83697 1.85922 1.86794 1.87748 1.90591 1.91936 1.95822 1.98453 2.00472 2.00933 2.02481 2.04826 2.09676 2.10983 2.13064 2.14395 2.18258 2.18770 2.20126 2.20785 2.23571 2.24585 2.25499 2.26868 2.27399 2.29562 2.31286 2.34601 2.35560 2.36195 2.37729 2.40605 2.54903 2.55497 2.62770 2.69408 2.71445 2.72496 2.74283 2.74754 2.76340 2.77817 2.78857 2.79466 2.80085 2.81587 2.82093 2.83251 2.86607 2.87765 2.88286 2.89686 2.91721 2.99388 3.00456 3.05090 3.12076 3.14233 3.14726 3.16757 3.18265 3.21014 3.21828 3.22788 3.24402 3.24901 3.26071 3.27972 3.28716 3.29972 3.31571 3.32279 3.33247 3.35013 3.35790 3.36759 3.38749 3.39198 3.40628 3.41118 3.43553 3.44575 3.46282 3.47138 3.47239 3.48241 3.48892 3.50729 3.51318 3.52416 3.53586 3.54643 3.55266 3.57235 3.58464 3.58984 3.60084 3.62751 3.63358 3.67162 3.69853 3.73375 3.75891 3.80997 3.83461 3.90602 3.91778 3.92701 3.93497 3.95477 3.97213 4.01437 4.02721 4.04014 4.06670 4.09844 4.12572 4.13578 4.14512 4.15584 4.16602 4.18362 4.18747 4.19528 4.22184 4.22663 4.25487 4.26294 4.30868 4.31803 4.33837 4.35315 4.36979 4.38056 4.38745 4.39220 4.42904 4.50408 4.63930 4.65126 4.65671 4.67015 4.69558 4.70141 4.71259 4.72776 4.74714 4.74977 4.76546 4.77148 4.78041 4.78542 4.79577 4.80332 4.81435 4.84607 4.86595 4.87754 4.88558 4.89301 4.90279 4.91444 4.92278 4.93313 4.95222 4.96724 5.00206 5.01376 5.01957 5.02732 5.02911 5.03172 5.03675 5.04066 5.06086 5.07048 5.09060 5.10359 5.11122 5.14886 5.16059 5.16995 5.18351 5.19897 5.20822 5.22296 5.22645 5.23768 5.25123 5.26378 5.26888 5.27865 5.29190 5.29955 5.30280 5.31200 5.32492 5.32757 5.34049 5.35239 5.35930 5.36640 5.37123 5.38057 5.39631 5.40910 5.41558 5.42404 5.43190 5.44759 5.46041 5.47008 5.47444 5.49340 5.50588 5.52057 5.54689 5.54811 5.58767 5.59468 5.60527 5.61083 5.61424 5.61738 5.63134 5.63729 5.63884 5.66457 5.67132 5.68733 5.69857 5.70882 5.73879 5.74823 5.76365 5.77605 5.79743 5.81975 5.83384 5.85427 5.88275 5.88826 5.90115 5.92848 5.94065 5.99020 6.00883 6.14212 6.46295 6.48487 6.51232 6.55126 6.57966 6.61402 6.65889 6.66140 6.66645 6.67854 6.68498 6.72084 6.74616 6.78213 6.79810 6.86547 6.88358 6.91713 6.94813 6.95645 6.96300 6.98034 6.99275 7.00704 7.00877 7.02334 7.03015 7.04009 7.05120 7.05754 7.07422 7.08389 7.10761 7.11046 7.12215 7.14367 7.15322 7.17790 7.25207 7.32417 7.38661 7.40580 7.43941 7.45860 7.66503 8.05305 8.07905 14.34890 14.36907 14.37331 14.37724 14.37877 14.38197 14.38428 14.38904 14.39066 14.39334 14.39936 14.40194 14.40379 14.40830 14.41847 14.42886 14.44558 14.45321 14.46151 14.46309 14.46585 14.47109 14.49281 14.51871 14.53213 14.59769 14.65366 14.67804 14.67964 14.68349 14.70210 14.70746 14.71125 14.71656 14.72377 14.75478 14.99364 15.06783 15.07773 15.08326 15.08699 15.09556 15.09915 15.10059 15.10541 16.03969 19.34429 19.36755 19.38379 19.38895 19.39841 19.40821 19.41597 19.41865 19.45518 19.52030 19.52608 19.56842 19.60980 19.65461 19.66458 50.01280 50.02029 50.04458 50.05676 50.06401 50.06681 50.07391 50.09343 50.23049 67.00382 67.07109 67.08556 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 29 30 B F F F O 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 1.366010 -0.535517 -0.507275 -0.578426 -1.173232 0.547236 0.293167 0.469473 0.400019 -0.846252 0.551747 -0.760639 0.343952 0.291604 0.401349 -0.876201 0.398510 -0.728478 0.410422 -0.904817 0.482572 -0.823834 0.421951 0.387402 -0.767385 0.279609 0.489696 -0.774863 0.338952 0.403247 -1.00000 -3.5179 -4.6603 -2.3575 6.2970 -90.3722 -112.2578 -116.8965 -8.1286 8.4141 -0.7560 16.1366 -5.7490 -10.3876 -8.1286 8.4141 -0.7560 -43.5120 -56.8345 -26.3157 -6.8724 -66.2898 -48.9855 4.6287 -22.6642 2.8124 -13.8988 -2063.4668 -1528.2476 -1209.7492 -127.3142 230.6743 -45.7288 -9.7040 -46.9951 51.0967 -530.2524 -616.4334 -522.2104 -2.7656 34.4856 -18.3777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF24 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6413593 RMSD=7.835e-09 Dipole=-1.6980627,-1.7402992,-0.4749484 Quadrupole=-7.8420729,-6.2675303,14.1096032,2.2933505,0.655817,5.5924326 PG=C01 [X(B1F3H17O9)] 0 -0.5529013347 -1.2005820511 0.7614888839 0 0.549129317 -1.0420065505 1.7003770263 0 -0.1251985617 -2.1914519261 -0.1768810792 0 -1.650882254 -1.696091627 1.4909141943 0 -0.9053575775 0.0349626378 0.1301806792 0 -0.2858393475 0.2982810072 -0.5840394029 0 0.0063869634 0.6501181259 4.4699793881 0 -0.7683010362 1.5476480588 1.1558876165 0 1.2268620375 0.0613145508 -2.0925216649 0 -3.1205105881 -0.1432545852 -1.5090027316 0 -2.3827320797 -0.1240292734 -0.8580289264 0 2.9146818103 0.2036697356 0.7182547395 0 2.1754623584 -0.2255955741 1.1779259157 0 -3.4362842678 -1.0552470575 -1.5017327757 0 2.5464663807 1.0738549931 0.4499589599 0 -0.5151377773 2.3496415329 1.6596307993 0 -0.1306682215 1.9840199218 2.4802432416 0 0.6401493501 0.8572475945 3.7719783551 0 0.5909343082 0.1035732493 3.1597896201 0 0.6403986718 0.8449098957 -2.0749299213 0 -0.0724634087 0.6880450398 -2.7326183988 0 1.661078477 2.5750890863 -0.1244420084 0 0.9396933626 2.5995131002 0.5393823792 0 1.2675602618 2.0976679945 -0.8805756268 0 -1.5522793935 0.4290217016 -3.7192335369 0 -1.4476221936 -0.3678233497 -4.2536427674 0 -2.1669808404 0.1737495442 -2.9942998768 0 2.2792236881 -1.3698643447 -1.5335140822 0 1.5167111725 -1.8271970397 -1.1442376779 0 2.6335218774 -0.8423965232 -0.7856240143