Gaussian 16 GINC-CIBELES2-090 LAMSABHI Optimization 9-agua-BF3/ CONF143 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4504,-.2616,1.4132;.0344,.9684,.8569;.2993,-.245,2.8055;-.4097,-1.2927,.8617;2.4249,-.4905,1.7615;-4.0034,1.9016,.3332;1.7642,-1.8301,-3.5341;-2.2098,1.7147,-.8259;2.1107,.1477,-2.008;-2.8978,1.1367,1.1343;2.2699,.351,-.4888;1.7238,-2.0807,-1.9671;.602,2.9764,-.2485;1.2986,2.069,-1.3029;-2.0076,.1211,2.8925;-2.2205,-.8675,1.7594;-.8953,-1.1066,-.9186;-.2217,-1.051,-2.3118;-.6946,2.1306,-1.4468;-1.3833,.6259,-1.776;1.2578,-3.4086,-.2321;2.0019,-2.1011,.129;1.8249,-.5824,1.0141;-3.0492,1.8478,.4583;2.3543,.8185,-1.3451;1.4681,-1.4508,-2.6994;.5833,2.7641,-1.1904;-2.6654,-.1489,2.236;-1.0572,-.8386,-1.8373;-1.5983,1.6273,-1.6407;1.9924,-2.85,-.5127; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121577/Gau-127750.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121577/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF14 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF143 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 -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 R33 1 1 1 1 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 17 23 24 26 24 30 25 26 24 28 23 25 26 31 27 25 27 28 28 29 26 29 27 30 29 30 31 23 31 1.4126 1.4006 1.4516 1.4668 1.8547 0.9628 0.9639 0.9634 1.5399 1.0225 0.9741 1.8564 0.9927 1.709 1.8243 0.9792 0.9993 1.6671 0.9657 1.637 1.0038 0.9677 0.9703 0.9705 1.7791 0.9841 1.4491 1.0525 1.5016 1.0331 0.9646 1.7666 0.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 2 2 2 3 3 4 1 25 26 1 1 1 5 5 11 6 6 8 9 9 11 7 7 7 9 9 12 13 13 14 10 10 15 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 4 9 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 26 29 5 11 22 11 22 22 8 10 10 11 14 14 9 12 18 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 110.4468 107.1252 111.0539 108.7997 111.9716 107.2455 116.6532 158.9071 163.7273 110.6016 109.9258 114.7194 116.0171 114.1161 90.1532 115.8632 106.2171 115.0135 104.1746 112.4768 106.6512 123.7237 107.9435 124.6882 100.4458 93.107 103.0081 104.3401 106.6042 107.81 108.6549 107.6294 103.1895 104.7863 105.4835 114.4989 109.0141 108.1595 107.9968 113.4662 102.6364 104.9419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 23 26 25 4 27 29 23 24 24 23 26 25 4 27 29 23 8 10 11 12 14 17 19 20 22 8 10 11 12 14 17 19 20 22 30 28 25 31 27 29 30 30 31 30 28 25 31 27 29 30 30 31 1 2 6 2 1 6 1 1 9 1 2 6 2 1 6 1 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.8215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6283 172.0351 166.286 172.6178 176.8159 178.465 175.1505 169.9647 181.8955 183.0359 185.611 179.8752 181.3826 168.9468 182.2744 181.948 186.9028 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 22 22 1 1 5 5 11 11 6 6 8 8 6 6 10 10 26 26 25 25 25 9 9 11 11 7 7 9 9 18 18 29 29 29 26 26 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 9 9 9 9 25 25 25 25 26 26 26 26 26 26 18 18 18 18 18 27 27 27 27 29 29 29 29 4 4 4 23 23 23 23 23 23 23 23 23 29 29 25 25 25 25 25 25 31 31 31 31 31 31 28 28 28 28 30 30 30 30 25 25 26 26 26 27 27 27 27 31 31 31 31 31 31 26 26 26 29 29 30 30 30 30 30 30 30 30 17 17 17 5 11 22 5 11 22 5 11 22 18 20 9 14 9 14 9 14 12 21 12 21 12 21 15 16 15 16 19 20 19 20 11 14 7 12 18 13 19 13 19 21 22 21 22 21 22 7 9 12 17 20 8 20 8 20 8 19 8 19 37.8357 157.2445 -81.456 108.6689 -20.73 -120.5186 -15.3143 -144.7132 115.4983 -134.5956 96.0055 -3.7831 73.4055 -44.845 -92.8886 23.5974 140.4143 -103.0997 22.8724 139.3583 86.7856 -29.4595 -141.7814 101.9736 -23.6506 -139.8957 -136.2396 112.5796 95.4769 -15.7039 147.0183 -96.8911 -87.7329 28.3577 9.8711 -105.2376 -152.6692 -32.688 71.1529 145.0303 33.9849 32.9406 -78.1048 -95.6965 154.2243 132.8592 22.78 39.1361 -70.9431 160.6737 -63.7846 37.6877 -16.8928 98.176 10.7705 -106.0811 121.9853 5.1336 -42.1391 74.1356 -155.9237 -39.649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1115.3926954603 31 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= 394 RedAO= T EigKep= 1.36D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 43 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00140 0.00206 0.00277 0.00303 0.00430 0.00467 0.00492 0.00796 0.00938 0.01027 0.01081 0.01421 0.01634 0.02153 0.02353 0.02447 0.02523 0.02582 0.02779 0.03116 0.03183 0.03414 0.03550 0.03904 0.04097 0.04259 0.04433 0.04761 0.05133 0.05284 0.05433 0.05616 0.05899 0.06103 0.06179 0.06626 0.06901 0.06990 0.07230 0.07431 0.07501 0.07810 0.07992 0.08122 0.08629 0.08955 0.09110 0.09583 0.10191 0.10577 0.10824 0.11240 0.11666 0.12274 0.13460 0.14916 0.15499 0.15958 0.16825 0.18465 0.20028 0.22435 0.33436 0.33921 0.37224 0.38008 0.41978 0.43139 0.44193 0.45350 0.45867 0.46763 0.47765 0.48790 0.50138 0.50441 0.52611 0.53859 0.54327 0.54380 0.54663 0.54798 0.54910 0.55916 0.59203 3.20122 -2.28351063e-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 R33 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 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.68728 2.62012 2.75083 2.75322 3.43077 1.81901 1.81661 1.81739 2.97187 1.91101 1.83652 3.67301 1.87182 3.20526 3.57837 1.84302 1.87138 3.21950 1.83889 3.22972 1.87701 1.82115 1.83649 1.83818 3.44819 1.84855 2.65637 2.02335 2.90219 1.93302 1.81787 3.34822 1.85777 1.91144 1.85918 1.95311 1.90064 1.97005 1.86487 2.33813 2.78025 2.81863 1.92580 1.99623 1.99849 1.97524 1.98176 1.56428 2.13461 1.87661 1.99153 1.82649 2.07002 1.79722 2.17157 1.88016 2.24758 1.74254 1.57486 1.75559 1.79541 1.86641 1.89721 2.02806 1.90814 1.82011 1.83701 1.85868 2.04660 1.90739 1.88005 1.84636 2.11589 1.87717 1.84851 3.02015 3.05393 2.93217 2.85615 2.85715 2.98157 3.04947 2.99684 2.95853 3.14266 3.23679 3.21991 3.13618 3.16973 2.97382 3.19248 3.15207 3.17126 1.17075 -3.05246 -0.91953 1.57399 -0.67671 -2.44752 -0.59178 -2.84247 1.66991 -2.68051 1.35198 -0.41883 1.02108 -1.11753 -1.79873 0.32178 2.25076 -1.91192 0.22413 2.34464 1.66333 -0.59471 -2.33337 1.69178 -0.34548 -2.60352 -2.04950 2.20301 1.82995 -0.20072 2.80188 -1.52168 -1.18367 0.77597 0.45029 -1.53950 -2.79549 -0.70863 1.05047 2.09910 0.19584 0.15730 -1.74596 -1.56085 2.66779 2.43274 0.37818 0.85546 -1.19909 2.86937 -1.02708 0.71924 -0.26177 1.80009 0.63941 -1.35520 2.54426 0.54965 -1.01779 0.98013 -3.03548 -1.03756 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00003 -0.00000 0.00004 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00000 -0.00000 -0.00000 0.00008 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00069 0.00000 0.00002 0.00000 0.00021 -0.00002 -0.00004 0.00073 0.00004 -0.00007 -0.00014 0.00002 -0.00001 0.00020 0.00001 0.00081 -0.00009 0.00000 0.00002 -0.00003 -0.00085 0.00007 0.00078 -0.00035 -0.00001 0.00001 0.00002 0.00035 -0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00007 -0.00003 -0.00064 -0.00002 0.00010 -0.00002 -0.00001 0.00043 -0.00025 0.00007 -0.00026 -0.00019 -0.00013 -0.00008 -0.00004 -0.00047 0.00005 -0.00020 0.00003 -0.00012 -0.00013 0.00039 0.00004 -0.00006 -0.00026 0.00006 -0.00022 -0.00028 0.00004 0.00003 0.00042 -0.00048 0.00011 -0.00014 0.00008 -0.00046 -0.00039 -0.00015 -0.00016 0.00025 0.00036 -0.00013 -0.00026 -0.00028 -0.00000 0.00022 0.00065 -0.00027 -0.00038 -0.00007 -0.00003 -0.00001 -0.00015 -0.00003 0.00008 0.00048 -0.00055 -0.00051 -0.00055 0.00058 0.00094 0.00103 0.00062 0.00098 0.00107 0.00056 0.00092 0.00101 0.00019 0.00056 0.00008 -0.00037 0.00030 -0.00014 0.00045 0.00001 -0.00027 0.00071 -0.00002 0.00096 -0.00029 0.00069 -0.00078 -0.00055 -0.00039 -0.00016 0.00039 0.00040 -0.00028 -0.00027 0.00003 0.00025 -0.00065 -0.00083 -0.00073 0.00015 0.00051 0.00038 0.00074 -0.00107 -0.00020 -0.00079 0.00009 -0.00117 -0.00029 -0.00028 -0.00022 -0.00028 0.00016 0.00044 0.00015 0.00023 0.00000 0.00009 -0.00004 0.00011 -0.00019 -0.00004 0.00001 -0.00002 -0.00005 0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00014 0.00003 -0.00001 0.00019 -0.00003 0.00006 0.00038 -0.00004 -0.00001 0.00012 -0.00002 0.00044 -0.00005 0.00000 -0.00002 0.00002 -0.00003 -0.00000 0.00027 -0.00008 -0.00027 0.00009 -0.00000 0.00000 -0.00001 0.00002 -0.00006 -0.00005 -0.00000 -0.00001 0.00010 -0.00015 -0.00008 0.00001 -0.00002 0.00010 -0.00004 -0.00011 -0.00001 0.00009 0.00021 0.00005 -0.00002 0.00004 0.00014 -0.00002 -0.00002 -0.00012 0.00015 -0.00020 0.00015 -0.00004 -0.00001 0.00000 -0.00013 0.00013 0.00001 -0.00006 0.00003 -0.00006 -0.00012 -0.00014 0.00017 0.00002 0.00006 0.00010 -0.00001 0.00005 -0.00006 -0.00017 0.00023 -0.00020 0.00002 -0.00005 0.00009 -0.00028 0.00009 0.00021 0.00011 -0.00005 0.00015 0.00022 -0.00020 0.00002 -0.00001 -0.00007 -0.00009 -0.00004 0.00004 0.00013 -0.00002 0.00007 0.00015 0.00000 0.00001 0.00010 -0.00005 -0.00001 0.00008 0.00002 0.00014 0.00004 0.00016 0.00002 0.00014 -0.00009 -0.00021 -0.00008 -0.00020 -0.00020 -0.00032 0.00011 0.00012 -0.00015 -0.00014 -0.00023 -0.00017 0.00011 0.00016 0.00053 0.00045 -0.00012 -0.00046 -0.00049 -0.00029 -0.00021 -0.00033 -0.00026 0.00025 0.00009 0.00044 0.00027 0.00029 0.00012 -0.00020 0.00008 -0.00010 0.00002 -0.00010 0.00060 0.00046 0.00055 0.00041 -0.00007 -0.00013 -0.00003 -0.00009 0.00004 -0.00001 -0.00006 0.00005 0.00072 -0.00000 0.00001 0.00001 0.00007 0.00001 -0.00005 0.00092 0.00000 -0.00000 0.00024 -0.00001 -0.00003 0.00032 -0.00001 0.00125 -0.00014 0.00000 0.00000 -0.00001 -0.00087 0.00007 0.00105 -0.00043 -0.00029 0.00010 0.00002 0.00036 -0.00002 0.00002 -0.00006 -0.00003 0.00009 -0.00008 0.00007 -0.00079 -0.00011 0.00011 -0.00004 0.00009 0.00039 -0.00036 0.00006 -0.00017 0.00002 -0.00008 -0.00011 -0.00000 -0.00034 0.00003 -0.00021 -0.00008 0.00003 -0.00033 0.00054 -0.00000 -0.00006 -0.00026 -0.00007 -0.00009 -0.00027 -0.00003 0.00006 0.00036 -0.00060 -0.00003 0.00003 0.00009 -0.00040 -0.00029 -0.00016 -0.00011 0.00019 0.00019 0.00010 -0.00046 -0.00026 -0.00005 0.00031 0.00038 -0.00018 -0.00017 0.00004 -0.00007 0.00014 0.00007 -0.00023 0.00009 0.00046 -0.00063 -0.00059 -0.00059 0.00062 0.00107 0.00101 0.00069 0.00113 0.00107 0.00057 0.00102 0.00096 0.00018 0.00065 0.00010 -0.00023 0.00035 0.00002 0.00047 0.00014 -0.00036 0.00050 -0.00011 0.00076 -0.00049 0.00037 -0.00068 -0.00044 -0.00054 -0.00030 0.00016 0.00024 -0.00018 -0.00010 0.00057 0.00071 -0.00077 -0.00130 -0.00122 -0.00014 0.00030 0.00006 0.00049 -0.00082 -0.00011 -0.00035 0.00036 -0.00088 -0.00017 -0.00047 -0.00014 -0.00038 0.00018 0.00034 0.00075 0.00070 0.00055 0.00050 -0.00012 -0.00002 -0.00022 -0.00013 2.68731 2.62011 2.75078 2.75327 3.43149 1.81901 1.81662 1.81740 2.97194 1.91103 1.83646 3.67393 1.87183 3.20526 3.57861 1.84301 1.87135 3.21982 1.83888 3.23097 1.87687 1.82116 1.83649 1.83817 3.44732 1.84862 2.65742 2.02293 2.90190 1.93312 1.81789 3.34858 1.85775 1.91146 1.85911 1.95307 1.90073 1.96998 1.86494 2.33734 2.78015 2.81874 1.92577 1.99632 1.99887 1.97488 1.98183 1.56412 2.13463 1.87654 1.99143 1.82649 2.06969 1.79725 2.17135 1.88008 2.24762 1.74221 1.57540 1.75558 1.79535 1.86615 1.89714 2.02796 1.90787 1.82008 1.83707 1.85904 2.04600 1.90737 1.88008 1.84646 2.11550 1.87688 1.84835 3.02004 3.05411 2.93236 2.85625 2.85669 2.98130 3.04942 2.99715 2.95890 3.14248 3.23662 3.21995 3.13611 3.16986 2.97389 3.19225 3.15217 3.17173 1.17013 -3.05305 -0.92012 1.57461 -0.67564 -2.44651 -0.59109 -2.84134 1.67098 -2.67994 1.35300 -0.41787 1.02125 -1.11689 -1.79863 0.32155 2.25110 -1.91190 0.22460 2.34478 1.66296 -0.59421 -2.33348 1.69254 -0.34597 -2.60314 -2.05018 2.20257 1.82941 -0.20102 2.80204 -1.52144 -1.18384 0.77586 0.45086 -1.53880 -2.79625 -0.70993 1.04925 2.09896 0.19614 0.15735 -1.74547 -1.56166 2.66768 2.43239 0.37854 0.85459 -1.19926 2.86889 -1.02722 0.71886 -0.26159 1.80043 0.64016 -1.35451 2.54481 0.55015 -1.01791 0.98012 -3.03571 -1.03768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.001725 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.138776e-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 R33 1 1 1 1 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 17 23 24 26 24 30 25 26 24 28 23 25 26 31 27 25 27 28 28 29 26 29 27 30 29 30 31 23 31 1.422 1.3865 1.4557 1.4569 1.8155 0.9626 0.9613 0.9617 1.5726 1.0113 0.9718 1.9437 0.9905 1.6962 1.8936 0.9753 0.9903 1.7037 0.9731 1.7091 0.9933 0.9637 0.9718 0.9727 1.8247 0.9782 1.4057 1.0707 1.5358 1.0229 0.962 1.7718 0.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 2 2 2 3 3 4 1 25 26 1 1 1 5 5 11 6 6 8 9 9 11 7 7 7 9 9 12 13 13 14 10 10 15 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 4 9 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 26 29 5 11 22 11 22 22 8 10 10 11 14 14 9 12 18 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.5174 106.5231 111.9049 108.8986 112.8757 106.8492 133.9651 159.2968 161.4954 110.3403 114.3754 114.5048 113.1729 113.5467 89.6268 122.3042 107.522 114.1065 104.6501 118.6036 102.9731 124.4216 107.7253 128.7769 99.8404 90.2331 100.5877 102.8697 106.9373 108.7022 116.1991 109.3284 104.2845 105.2526 106.4943 117.2614 109.2856 107.7187 105.7887 121.2317 107.5536 105.912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 24 23 26 25 4 27 29 23 24 24 23 26 25 4 27 29 8 10 11 12 14 17 19 20 22 8 10 11 12 14 17 19 20 30 28 25 31 27 29 30 30 31 30 28 25 31 27 29 30 30 1 2 6 2 1 6 1 1 9 1 2 6 2 1 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.0418 -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 = 0.0 174.9772 168.0009 163.6454 163.7027 170.8313 174.722 171.7064 169.5112 180.0611 185.4542 184.4872 179.6901 181.6119 170.3875 182.9154 180.6003 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 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 22 22 1 1 5 5 11 11 6 6 8 8 6 6 10 10 26 26 25 25 25 9 9 11 11 7 7 9 9 18 18 29 29 29 26 26 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 9 9 9 9 25 25 25 25 26 26 26 26 26 26 18 18 18 18 18 27 27 27 27 29 29 29 4 4 4 23 23 23 23 23 23 23 23 23 29 29 25 25 25 25 25 25 31 31 31 31 31 31 28 28 28 28 30 30 30 30 25 25 26 26 26 27 27 27 27 31 31 31 31 31 31 26 26 26 29 29 30 30 30 30 30 30 30 17 17 17 5 11 22 5 11 22 5 11 22 18 20 9 14 9 14 9 14 12 21 12 21 12 21 15 16 15 16 19 20 19 20 11 14 7 12 18 13 19 13 19 21 22 21 22 21 22 7 9 12 17 20 8 20 8 20 8 19 8 67.0792 -174.8931 -52.6851 90.1828 -38.7727 -140.2323 -33.9062 -162.8618 95.6786 -153.582 77.4625 -23.9971 58.5033 -64.0299 -103.0596 18.4367 128.9589 -109.5449 12.8416 134.3378 95.3016 -34.0744 -133.6922 96.9317 -19.7944 -149.1705 -117.4279 126.2231 104.8484 -11.5006 160.5356 -87.1857 -67.819 44.4596 25.7997 -88.207 -160.1695 -40.6016 60.1874 120.2696 11.2209 9.0124 -100.0362 -89.43 152.8528 139.3855 21.6683 49.0144 -68.7027 164.4026 -58.8474 41.2095 -14.9982 103.1378 36.6352 -77.6475 145.7754 31.4927 -58.3152 56.1575 -173.9203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0352328633 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4504,-.2616,1.4132;.0344,.9684,.8569;.2993,-.245,2.8055;-.4097,-1.2927,.8617;2.4249,-.4905,1.7615;-4.0034,1.9016,.3332;1.7642,-1.8301,-3.5341;-2.2098,1.7147,-.8259;2.1108,.1478,-2.0081;-2.8978,1.1367,1.1343;2.2699,.351,-.4888;1.7238,-2.0807,-1.9671;.602,2.9764,-.2485;1.2986,2.069,-1.3028;-2.0076,.121,2.8925;-2.2204,-.8675,1.7594;-.8953,-1.1066,-.9186;-.2217,-1.051,-2.3118;-.6946,2.1306,-1.4468;-1.3833,.6259,-1.776;1.2578,-3.4086,-.2321;2.0019,-2.1011,.129;1.8249,-.5824,1.0141;-3.0492,1.8478,.4583;2.3543,.8185,-1.3451;1.4681,-1.4508,-2.6994;.5833,2.7641,-1.1904;-2.6654,-.1489,2.236;-1.0572,-.8386,-1.8373;-1.5983,1.6273,-1.6407;1.9924,-2.85,-.5127; 0.000000 1.412615 0.000000 1.400570 2.310711 0.000000 1.451553 2.304358 2.319249 0.000000 2.018026 2.942979 2.380850 3.080228 0.000000 5.067737 4.177207 5.406762 4.837152 7.006078 0.000000 5.353635 5.486748 6.696890 4.933210 5.502137 7.883277 0.000000 3.999440 2.902591 4.829320 3.890085 5.747813 2.143704 5.974281 0.000000 3.824843 3.632197 5.158087 4.081995 3.836062 6.777945 2.522012 4.745522 0.000000 3.639155 2.950113 3.863084 3.488203 5.601108 1.564958 7.233914 2.156292 5.994847 0.000000 2.702544 2.681364 3.884712 3.421382 2.407476 6.514195 3.779758 4.694783 1.541037 5.473326 0.000000 4.044380 4.486252 5.308168 3.629639 4.113669 7.345153 1.587431 5.583982 2.262207 6.428837 2.897767 0.000000 3.642675 2.361384 4.449243 4.525647 4.402552 4.764832 5.936970 3.135514 3.656995 4.188716 3.119657 5.457712 0.000000 3.678067 2.733888 4.819905 4.347931 4.148430 5.551275 4.516368 3.558396 2.201810 4.941566 2.134803 4.223998 1.555748 0.000000 2.894206 3.005227 2.337402 2.945585 4.615240 3.701775 7.702822 4.050475 6.401318 2.217010 5.457414 6.510491 4.982873 5.685646 0.000000 2.760469 3.044589 2.798367 2.065380 4.660602 3.588999 6.695130 3.653975 5.829579 2.206030 5.167478 5.560204 5.174334 5.512217 1.518632 0.000000 2.821782 2.884958 4.004855 1.854731 4.311207 4.502964 3.799564 3.113882 3.434653 3.641042 3.511190 2.984622 4.400267 3.878880 4.155592 2.997540 0.000000 3.866590 3.766265 5.206536 3.188211 4.889800 5.478653 2.458532 3.716167 2.640002 4.880951 3.390768 2.228022 4.599565 3.614408 5.625642 4.539143 1.548485 0.000000 3.900422 2.681282 4.971236 4.138787 5.185974 3.764246 5.107735 1.689535 3.480878 3.536143 3.587874 4.884129 1.957639 1.999346 4.959015 4.647270 3.286196 3.330883 0.000000 3.784294 3.009880 4.957759 3.403873 5.316234 3.597334 4.362284 1.664682 3.534274 3.320274 3.883116 4.125148 3.435028 3.082083 4.736962 3.928123 1.993711 2.109207 1.687262 0.000000 3.641772 4.673442 4.489381 2.907501 3.721810 7.496507 3.694703 6.214858 4.065593 6.308404 3.901948 2.233906 6.418611 5.581393 5.734489 4.745680 3.225857 3.474460 5.997490 5.063210 0.000000 2.727616 3.717873 3.675264 2.646810 2.331911 7.219851 3.680738 5.762784 3.104187 5.958252 2.542898 2.114511 5.280418 4.464745 5.352629 4.691258 3.237312 3.464711 5.259369 4.746030 1.547172 0.000000 1.466846 2.374005 2.377087 2.349707 0.962778 6.372099 4.716573 4.994118 3.122233 5.027358 1.824317 3.338040 3.969275 3.560237 4.325703 4.123330 3.377898 3.933190 4.445744 4.420132 3.140381 1.766625 0.000000 4.196213 3.231197 4.593594 4.122217 6.093543 0.963911 7.254922 1.539914 5.966399 0.992719 5.606256 6.640569 3.886450 4.696184 3.160939 3.122910 3.906873 4.906270 3.041989 3.043019 6.830524 6.419882 5.474657 0.000000 3.521323 3.202065 4.751969 4.119044 3.371803 6.664119 3.486399 4.680149 0.974074 5.816648 0.979202 3.031525 2.988228 1.637036 6.121250 5.780054 3.801092 3.326507 3.320784 3.767329 4.506608 3.289529 2.794387 5.788721 0.000000 4.400360 4.533804 5.755325 4.028870 4.662287 7.097328 0.963433 5.201630 1.856440 6.360283 2.962486 0.999269 5.133906 3.790501 6.769034 5.816040 2.979103 1.779104 4.367192 3.646345 3.156655 2.950849 3.830335 6.423163 2.787381 0.000000 3.993937 2.778015 5.010233 4.653493 4.764210 4.909519 5.290908 3.005917 3.138004 4.491193 3.026540 5.037526 0.965705 1.003788 5.510770 5.454470 4.152464 4.057214 1.449127 2.963505 6.282964 5.236714 4.195358 4.093014 2.635492 4.563483 0.000000 3.224501 3.230958 3.020367 2.878418 5.123707 3.100922 7.465962 3.613265 6.396196 1.709026 5.659643 6.376711 5.159100 5.758128 0.967671 0.970257 3.741931 5.240998 4.758537 4.282522 5.666391 5.480257 4.673717 2.700839 6.241569 6.567954 5.547976 0.000000 3.629197 3.422786 4.873155 2.812437 5.019644 4.571619 3.438339 2.978349 3.322309 4.014963 3.781947 3.048564 4.453203 3.780121 4.918795 3.780257 0.970528 0.984067 3.016617 1.501614 3.813198 3.849392 4.062330 4.056378 3.824460 2.737671 4.011096 4.433224 0.000000 4.134172 3.055825 5.184101 4.025075 5.678564 3.123472 5.181155 1.022507 4.010138 3.103217 4.233091 4.989236 2.932551 2.949870 4.794353 4.262853 2.913728 3.085269 1.052503 1.033062 5.958296 5.476650 4.863085 2.561139 4.045359 4.471913 2.500937 4.395733 2.532154 0.000000 3.575814 4.504421 4.545655 3.175489 3.305407 7.696939 3.197047 6.212310 3.352090 6.520789 3.213101 1.667074 5.995807 5.030089 6.035090 5.180820 3.397530 3.372740 5.735744 5.007341 0.964618 0.986238 2.738755 6.959129 3.779106 2.648471 5.827778 6.045302 3.885928 5.849077 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1646,-1.403,.648;-.7957,-.1936,1.0145;-.9077,-2.4999,1.1022;-.1174,-1.4382,-.8023;1.3106,-2.0703,1.8527;-4.1067,1.2855,-1.0589;3.7598,1.5281,-1.5128;-2.1205,1.8845,-.519;2.4541,1.3848,.6402;-3.2618,.0563,-.5852;1.8099,.2524,1.4633;3.1456,.1222,-1.1049;-.7747,1.7799,2.3111;.6432,2.0219,1.7184;-2.8953,-2.0631,-.0476;-2.1087,-1.6869,-1.291;.2141,.1708,-1.6632;1.3288,1.2426,-1.7438;-.8615,2.4303,.4668;-.5664,1.9215,-1.1146;2.6155,-1.9829,-1.6318;2.4382,-1.6202,-.1382;1.2206,-1.4415,1.1292;-3.4003,1.0306,-.4546;2.0441,1.2023,1.5047;2.9882,1.109,-1.1163;-.2745,2.4221,1.7916;-2.9897,-1.6026,-.8934;.3759,1.0884,-1.9349;-1.2461,2.4146,-.5128;3.0551,-1.53,-.9024; 0.5521719 0.4296470 0.3442361 -24.65762 -24.64360 -24.63945 -19.17470 -19.15799 -19.15265 -19.14824 -19.14691 -19.14628 -19.13891 -19.13664 -19.11998 -6.86262 -1.20272 -1.16166 -1.15433 -1.08221 -1.05272 -1.04575 -1.03778 -1.03200 -1.03094 -1.02626 -1.02042 -1.00419 -0.58686 -0.58439 -0.58121 -0.57469 -0.56320 -0.56082 -0.55600 -0.55148 -0.54455 -0.53827 -0.52850 -0.50662 -0.50200 -0.46205 -0.46005 -0.44422 -0.43749 -0.42775 -0.42438 -0.41597 -0.41125 -0.40536 -0.40023 -0.39499 -0.39027 -0.38305 -0.37166 -0.36422 -0.35249 -0.35141 -0.34563 -0.34188 -0.34080 -0.33638 -0.33404 -0.31680 -0.02190 0.00071 0.00833 0.01675 0.03612 0.04235 0.05922 0.07450 0.08069 0.08937 0.10268 0.10909 0.11563 0.12182 0.12607 0.12696 0.13771 0.14373 0.14696 0.15068 0.15311 0.16251 0.16527 0.16741 0.17622 0.17978 0.18245 0.19337 0.19677 0.20087 0.20874 0.21260 0.21954 0.22309 0.22524 0.23046 0.23655 0.24150 0.24373 0.25142 0.25547 0.25777 0.26140 0.26406 0.27066 0.28081 0.28339 0.28831 0.29191 0.29736 0.30221 0.30991 0.32032 0.32254 0.33067 0.33400 0.33941 0.34759 0.35924 0.37620 0.38039 0.39075 0.40766 0.41704 0.42276 0.43638 0.44251 0.45596 0.46416 0.46700 0.48030 0.48471 0.50082 0.51992 0.52481 0.52942 0.53036 0.53574 0.54216 0.54683 0.55639 0.56695 0.58283 0.58734 0.59651 0.59855 0.61121 0.61790 0.62856 0.63629 0.64135 0.65773 0.66759 0.67424 0.69960 0.75923 0.92036 0.92774 0.93274 0.94558 0.95071 0.96053 0.96759 0.97459 0.99110 0.99595 1.00162 1.01787 1.02074 1.03446 1.03974 1.04348 1.05504 1.06138 1.07004 1.07604 1.08172 1.10115 1.10364 1.11201 1.12021 1.13041 1.13680 1.14197 1.19104 1.21355 1.22870 1.24545 1.26185 1.27519 1.28518 1.29199 1.30010 1.30830 1.31481 1.32599 1.33512 1.34803 1.34936 1.36556 1.37371 1.38783 1.40280 1.40519 1.41241 1.42293 1.42797 1.44728 1.45435 1.47028 1.47821 1.48961 1.50448 1.50907 1.51386 1.52417 1.53506 1.54059 1.56756 1.57052 1.58845 1.59745 1.60818 1.61987 1.63994 1.64376 1.65330 1.66721 1.68856 1.70456 1.71663 1.72729 1.74051 1.75545 1.77422 1.78642 1.80332 1.82010 1.83819 1.85390 1.90721 1.98754 2.00136 2.01252 2.01280 2.02897 2.04048 2.06322 2.07903 2.10741 2.14369 2.17176 2.18490 2.23434 2.24294 2.24948 2.29210 2.30728 2.31177 2.34401 2.37389 2.38005 2.39538 2.42046 2.44324 2.47261 2.51003 2.52599 2.56253 2.61723 2.62642 2.64584 2.66481 2.68816 2.70136 2.72030 2.72760 2.73086 2.75925 2.79713 2.79900 2.82101 2.88213 2.91092 3.04987 3.05265 3.08741 3.09752 3.10051 3.10778 3.12075 3.13420 3.14005 3.14831 3.15520 3.15779 3.16587 3.18039 3.18576 3.19901 3.22851 3.27193 3.28407 3.29494 3.29594 3.30404 3.32197 3.33057 3.33562 3.38828 3.51845 3.54917 3.65270 3.65899 3.66217 3.69968 3.72202 3.73729 3.74988 3.78062 3.80181 3.81132 3.82696 3.84343 3.84564 3.85588 3.87028 3.87625 3.88586 3.89076 3.89876 3.90548 3.91120 3.91890 3.94244 3.95112 3.95671 3.98627 4.09431 4.21903 4.23072 4.35451 4.65392 4.67207 4.95331 4.97066 4.99037 4.99770 5.01027 5.03339 5.04941 5.08352 5.15252 5.31867 5.35634 5.37037 5.37848 5.40590 5.42630 5.43575 5.47706 5.56604 5.57478 5.63752 5.64409 5.64783 5.65217 5.66529 5.73784 5.76777 5.80158 6.33553 6.39012 6.42996 6.47521 6.48095 6.49719 6.52765 6.60964 6.66781 14.54335 49.86888 49.87254 49.88833 49.89978 49.91547 49.92513 49.93594 49.94240 49.97027 66.83494 66.85506 66.87257 1-A. 0.6136 -0.1268 -2.3444 2.4267 -71.3242 -87.3042 -79.3848 -2.6217 -4.4128 -5.6694 8.0136 -7.9665 -0.0471 -2.6217 -4.4128 -5.6694 -22.5633 -23.6154 7.2229 13.5907 40.3645 -40.5176 3.5869 -19.5568 -15.0259 -7.1665 -1794.2189 -1449.2187 -738.7874 39.3990 -52.2071 7.5179 -42.7967 -42.2858 -9.2678 -520.1216 -405.7306 -356.2347 -113.0277 -21.1406 -47.3756 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7268,-.268,1.6391;.4689,1.128,1.5571;.6504,-.6763,2.9619;-.3252,-.9287,.8803;2.7076,-.585,1.649;-4.3636,1.7353,.0192;1.7232,-1.9376,-3.662;-2.3873,1.7667,-1.0326;2.1308,.1113,-2.0962;-3.1773,1.2231,.9186;2.3631,.3237,-.5876;1.6573,-2.1673,-2.1036;.4573,2.3358,.1539;1.1983,2.0373,-1.1598;-2.2289,.5473,2.8917;-1.8965,-.3921,1.733;-.7662,-.9817,-.8801;-.2602,-1.0539,-2.3438;-.756,2.1326,-1.3316;-1.4361,.6915,-1.8312;1.2915,-3.512,-.2101;1.9498,-2.1374,.0856;1.9905,-.6252,1.0081;-3.4152,1.8099,.1569;2.3402,.797,-1.44;1.4274,-1.5424,-2.8366;.4583,2.5849,-.7868;-2.6143,.1481,2.1037;-1.0267,-.7883,-1.7971;-1.6487,1.6857,-1.7186;1.9081,-2.8678,-.571; 0.000000 1.422046 0.000000 1.386509 2.293921 0.000000 1.455679 2.306222 2.312757 0.000000 2.006038 2.820439 2.442122 3.147577 0.000000 5.705230 5.107507 6.294120 4.913948 7.618558 0.000000 5.646355 6.181414 6.827699 5.083880 5.568254 8.005677 0.000000 4.579866 3.907878 5.581364 3.895651 6.219263 2.239016 6.126330 0.000000 4.008433 4.140318 5.328834 3.996663 3.852834 7.020713 2.610766 4.927981 0.000000 4.240825 3.702871 4.736486 3.572957 6.199601 1.574363 7.415320 2.174128 6.204984 0.000000 2.825878 2.972288 4.065959 3.309120 2.438600 6.899985 3.869801 4.984619 1.541136 5.811533 0.000000 4.298921 5.066760 5.375540 3.790525 4.205865 7.482512 1.576548 5.742996 2.327327 6.633402 3.000317 0.000000 3.009656 1.851379 4.122445 3.434593 3.978717 4.860002 5.867309 3.134140 3.579372 3.877244 2.868842 5.178210 0.000000 3.656596 2.956409 4.965117 3.909005 4.128441 5.693561 4.726163 3.598045 2.335777 4.912147 2.149555 4.333612 1.537557 0.000000 3.312094 3.065348 3.129334 3.138187 5.214929 3.770840 8.046360 4.112358 6.639001 2.291070 5.765560 6.886529 4.231952 5.511856 0.000000 2.627939 2.817235 2.842164 1.866575 4.608943 3.680981 6.678095 3.542577 5.579987 2.216427 4.903282 5.522747 3.933854 4.883525 1.528191 0.000000 3.014019 3.451925 4.106187 1.815487 4.315201 4.596989 3.853547 3.194516 3.326641 3.729594 3.403278 2.962425 3.683931 3.612763 4.324716 2.907490 0.000000 4.177919 4.528681 5.396517 3.227149 4.997066 5.495555 2.540191 3.768204 2.671380 4.933288 3.444446 2.230305 4.271166 3.617281 5.818023 4.442513 1.550400 0.000000 4.097105 3.294476 5.319931 3.801200 5.316551 3.872651 5.305082 1.698327 3.606104 3.428318 3.681627 4.990885 1.928698 1.964168 4.745335 4.131181 3.146858 3.379929 0.000000 4.200172 3.911463 5.403536 3.348293 5.559814 3.617193 4.499458 1.642756 3.623493 3.297884 4.014441 4.220884 3.198245 3.033472 4.791108 3.753666 2.037909 2.166047 1.669964 0.000000 3.776525 5.032896 4.302836 3.236766 3.745597 7.718036 3.818409 6.486553 4.170214 6.608043 4.000507 2.351059 5.918220 5.630821 6.204262 4.865552 3.329522 3.605992 6.108349 5.266661 0.000000 2.720909 3.875715 3.477938 2.695925 2.329922 7.406828 3.759753 5.941579 3.138479 6.186577 2.584815 2.208913 4.716070 4.420873 5.704619 4.533640 3.105578 3.458365 5.249990 4.810501 1.552551 0.000000 1.456940 2.385530 2.369729 2.339046 0.962581 6.850215 4.858375 5.389908 3.193632 5.489173 1.893591 3.488849 3.442119 3.523768 4.767195 3.960934 3.360336 4.060198 4.541291 4.640833 3.210361 1.771804 0.000000 4.865220 4.184609 5.529752 4.191746 6.741676 0.961310 7.418242 1.572647 6.222517 0.990525 6.012600 6.830637 3.907958 4.803090 3.237314 3.104716 3.985635 4.940463 3.064437 3.019945 7.114122 6.660975 5.989655 0.000000 3.635694 3.548845 4.939938 3.932728 3.403978 6.924719 3.577113 4.843123 0.971842 6.015678 0.975286 3.113442 2.907604 1.709096 6.301038 5.425169 3.623131 3.317351 3.373776 3.797974 4.602174 3.330255 2.852823 6.058122 0.000000 4.706022 5.230137 5.914118 4.154943 4.762014 7.241182 0.961724 5.362491 1.943672 6.553851 3.068608 0.990291 4.992424 3.959601 7.109742 5.766563 2.992369 1.824706 4.531854 3.768358 3.285816 3.027638 3.992569 6.606744 2.873372 0.000000 3.754444 2.759725 4.972389 3.967130 4.586988 4.962119 5.506354 2.971066 3.260431 4.240378 2.963226 5.074919 0.973099 0.993273 4.990373 4.556010 3.772088 4.022593 1.405690 2.874782 6.180566 5.028466 3.984262 4.061401 2.676765 4.709068 0.000000 3.398833 3.280998 3.474869 2.810016 5.391385 3.150289 7.510467 3.536596 6.336960 1.696152 5.661141 6.427221 4.245233 5.362444 0.963713 0.971831 3.687115 5.173652 4.380921 4.143301 5.831485 5.488801 4.796129 2.681956 6.125899 6.603018 4.871727 0.000000 3.892617 4.142358 5.047098 2.771267 5.085470 4.560978 3.515772 2.993944 3.296790 4.005726 3.767010 3.033042 3.970898 3.652516 5.021283 3.657215 0.972725 0.978212 2.970095 1.535771 3.912986 3.771473 4.123042 4.034020 3.738541 2.769797 3.821556 4.314327 0.000000 4.553474 3.940187 5.724707 3.916740 5.956061 3.223839 5.317452 1.011265 4.111743 3.083111 4.385104 5.091531 2.892043 2.922591 4.784038 4.036402 2.932092 3.134358 1.070713 1.022909 6.159341 5.551636 5.100969 2.579375 4.096258 4.597071 2.473142 4.231609 2.552221 0.000000 3.610944 4.750473 4.343518 3.294573 3.283182 7.802024 3.233170 6.335785 3.354295 6.694477 3.223894 1.703686 5.450480 4.991095 6.384980 5.090473 3.287061 3.336889 5.716642 5.043853 0.961973 0.983092 2.744040 7.123758 3.791128 2.668507 5.646285 6.058228 3.800087 5.890905 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1669,-1.7518,.4;-.7244,-1.1985,1.36;-.1184,-3.0973,.2245;-.0836,-1.0497,-.8504;1.9002,-2.229,1.29;-4.3727,1.327,-1.1694;3.5472,2.4959,-1.153;-2.4733,1.9484,-.1598;2.3122,1.5875,.9602;-3.4625,.1085,-.7626;1.8944,.2015,1.4889;3.1019,.9836,-1.144;-.891,.4838,2.1149;.2806,1.4794,2.1078;-3.0093,-2.1175,-.465;-1.886,-1.3868,-1.1996;.1692,.6591,-1.4088;1.0875,1.9082,-1.3921;-1.2654,2.0345,1.031;-.9065,2.1856,-.5929;2.878,-1.1277,-2.1539;2.6024,-1.1049,-.6262;1.5605,-1.5092,.7487;-3.7019,1.044,-.5417;1.9136,1.1465,1.7291;2.8399,1.9024,-.8837;-.7095,1.4378,2.1759;-2.8539,-1.4326,-1.125;.1636,1.6229,-1.54;-1.6202,2.4255,.0995;3.1573,-.7085,-1.3343; 0.5212278 0.4142015 0.3255254 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.86D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 2.41410807e-01 -4.98826328e-02 -9.22348650e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.001914335 0.001280870 -0.000825753 0.000455070 -0.004598102 0.003151189 -0.000573059 0.000165953 -0.002017978 -0.001496625 0.000445807 -0.001342481 -0.000419910 0.000230448 -0.000552365 0.001380275 0.000633665 0.000994457 -0.000065163 0.000249267 0.001497121 0.004276072 -0.000110994 -0.002221594 0.002060374 0.000416590 0.000860498 0.000164461 0.001250017 -0.000691513 0.000542769 0.002272413 -0.001531183 -0.000259049 0.001107433 -0.002938393 -0.000061709 -0.001342889 -0.001199670 -0.001820683 0.001855904 0.001213093 0.000153155 -0.001208760 -0.000853839 0.000535099 0.002109133 0.001776375 0.000669000 -0.000957799 0.002413879 -0.002736390 0.000161730 0.001454485 -0.000490545 -0.000583809 -0.000429985 -0.000723376 0.003786584 0.001046801 0.001747150 0.000909374 0.000435207 -0.001051888 -0.001997736 -0.000584193 -0.001320990 0.000087364 0.003325044 -0.003625871 -0.002056208 -0.000232709 -0.000405001 -0.000807431 0.000136715 0.000450307 -0.003366433 -0.001093383 0.001646038 0.001764735 -0.000609098 0.000963003 -0.000565497 -0.000548759 0.002077031 -0.000952653 -0.002527858 -0.002298615 -0.001179383 0.000942518 -0.001685267 0.001000405 0.000953374 0.004598102 0.001607671 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99307880172 -1012.99307953889 -0.000000737166 -1012.99307952870 0.000000010194 -1012.99307955432 -0.000000025623 -1012.99307955453 -0.000000000211 -1012.99307955453 -0.000000000001 -1012.99307955 6 1.009879850271e+03 -4.594655810179e+03 1.475420070206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT43107.800S Wed Mar 13 09:30:49 2024 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.091494 -0.425312 -0.387118 -0.543574 0.314231 0.287626 0.324820 0.475756 0.343135 0.464829 0.356386 0.428897 0.252672 0.438837 0.271566 0.283154 0.276528 0.386063 0.519008 0.484823 0.265285 0.380229 -0.935959 -0.727456 -0.659838 -0.788302 -0.644145 -0.557645 -0.631348 -0.725508 -0.619133 -0.00000 -24.66237 -24.64657 -24.63802 -19.18260 -19.15654 -19.15293 -19.14842 -19.14666 -19.14543 -19.14235 -19.14000 -19.12472 -6.86339 -1.20583 -1.16479 -1.15553 -1.09069 -1.05111 -1.04680 -1.03849 -1.03491 -1.03161 -1.02907 -1.02273 -1.00958 -0.59497 -0.59129 -0.58403 -0.57561 -0.56902 -0.56310 -0.55810 -0.55594 -0.54985 -0.53952 -0.52854 -0.50619 -0.50208 -0.46535 -0.45946 -0.44441 -0.44093 -0.42752 -0.42263 -0.42160 -0.41475 -0.40772 -0.40426 -0.39502 -0.39289 -0.38587 -0.37260 -0.36541 -0.35298 -0.35189 -0.34649 -0.34320 -0.34267 -0.34181 -0.33599 -0.32023 -0.02126 -0.00124 0.01015 0.02143 0.03204 0.04650 0.05965 0.07346 0.07820 0.09361 0.09806 0.10487 0.11299 0.11801 0.12252 0.12612 0.13322 0.13899 0.14248 0.14780 0.15222 0.15602 0.16335 0.16931 0.17846 0.18354 0.18563 0.18900 0.19859 0.20401 0.20699 0.20874 0.21849 0.22263 0.22422 0.22919 0.23240 0.23977 0.24365 0.24610 0.25079 0.25557 0.25813 0.26150 0.26526 0.27334 0.27757 0.28153 0.28863 0.29282 0.30210 0.30452 0.30995 0.32089 0.32544 0.33156 0.33746 0.34379 0.34981 0.35822 0.36683 0.38082 0.39282 0.41157 0.41611 0.42681 0.43865 0.46076 0.46942 0.46993 0.48556 0.48992 0.50255 0.50685 0.51020 0.52515 0.52866 0.53592 0.54033 0.54448 0.55674 0.56485 0.57149 0.57895 0.59162 0.59729 0.60234 0.61422 0.62447 0.63376 0.64712 0.65034 0.65935 0.66359 0.69421 0.76849 0.91235 0.93204 0.94365 0.94621 0.95795 0.96517 0.97281 0.97522 0.98049 0.99358 0.99804 1.00503 1.01339 1.03021 1.03452 1.04158 1.04351 1.05499 1.06182 1.07095 1.08002 1.08604 1.09194 1.09396 1.10994 1.11405 1.13342 1.15384 1.17306 1.20805 1.22075 1.24888 1.25323 1.26716 1.27143 1.28213 1.29688 1.31347 1.31580 1.32116 1.33685 1.34117 1.35206 1.35798 1.36706 1.38228 1.38799 1.39950 1.41094 1.41438 1.41997 1.42810 1.43420 1.43951 1.44958 1.46316 1.47269 1.48667 1.49738 1.51202 1.52933 1.53275 1.54345 1.55851 1.56807 1.57995 1.59923 1.60615 1.61971 1.62434 1.64561 1.65449 1.67422 1.69129 1.69617 1.71882 1.74465 1.74857 1.75351 1.77107 1.78797 1.79708 1.83561 1.84395 1.88272 1.98322 2.00434 2.00605 2.01858 2.04178 2.05294 2.08210 2.10625 2.15041 2.16955 2.18532 2.19643 2.22204 2.23817 2.26085 2.28267 2.30333 2.31324 2.31391 2.33933 2.36294 2.38030 2.40636 2.42922 2.45601 2.47101 2.48805 2.50026 2.55159 2.58940 2.64504 2.66239 2.67287 2.68743 2.69906 2.70686 2.71982 2.75359 2.76364 2.77064 2.79624 2.85326 2.90173 3.05427 3.05654 3.08917 3.09642 3.10233 3.11399 3.12175 3.12728 3.13930 3.14121 3.15293 3.16401 3.16665 3.16819 3.19026 3.20744 3.21647 3.27117 3.28205 3.29316 3.29879 3.30249 3.32850 3.33384 3.34713 3.37240 3.51227 3.53795 3.65870 3.66348 3.67487 3.70198 3.72339 3.73755 3.74665 3.78130 3.80690 3.80868 3.82429 3.82856 3.84451 3.84831 3.87133 3.88182 3.88364 3.89223 3.89436 3.89674 3.90848 3.91004 3.93772 3.94928 3.95037 3.97009 4.09235 4.21190 4.23966 4.35705 4.66193 4.66686 4.94173 4.95838 4.97061 4.98777 4.99258 4.99580 5.04597 5.08668 5.14070 5.31543 5.33861 5.35300 5.37962 5.39953 5.40959 5.44136 5.46823 5.55227 5.60685 5.63003 5.64026 5.64936 5.66086 5.67212 5.73358 5.74369 5.80548 6.33044 6.37541 6.39395 6.43590 6.45030 6.47486 6.59771 6.65348 6.66855 14.55132 49.84858 49.86763 49.87648 49.89683 49.90861 49.91644 49.93232 49.93749 49.95664 66.84249 66.84639 66.85719 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.936241 -0.408118 -0.330157 -0.501034 0.302078 0.291611 0.321250 0.473652 0.347207 0.428830 0.324753 0.406362 0.294068 0.377379 0.271839 0.290672 0.282750 0.371664 0.471012 0.437267 0.267948 0.378045 -0.855531 -0.709435 -0.628746 -0.761373 -0.609551 -0.571157 -0.610058 -0.652875 -0.636596 -0.00000 2.84282672e-01 5.18077101e-01 -1.15294716e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7226 1.3168 -2.9305 3.2930 -65.8413 -83.5914 -85.4568 0.9673 -1.4950 -7.5068 12.4552 -5.2949 -7.1603 0.9673 -1.4950 -7.5068 -39.6415 14.5218 -22.7025 23.7610 24.5497 -39.2606 12.0634 -19.9719 -8.3167 -1.7897 -1819.7385 -1479.6190 -805.7592 60.3257 43.0634 66.1356 -41.6672 -49.1186 -29.7182 -432.9153 -438.4931 -370.4311 -123.4043 -10.7868 -42.3327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9930796 6.3E-9 1.693E-5 3.9127686,-3.4540823,-0.4586863,-6.2888134,-0.8035529,6.6162056 C01 [X(B1F3H18O9)] -0.536282 -0.9120522 -0.7477099 -0.000032131 -0.000002287 0.000006746 0.000009782 -0.000009367 -0.000007403 0.000011686 -0.000002834 -0.000010672 0.000017253 -0.000002553 0.000026522 0.000001428 0.000010132 -0.000004489 0.000004109 0.000002112 0.000014463 0.000008876 -0.000008263 0.000005553 0.000014167 0.000019723 0.000021141 0.000026816 0.000006437 -0.000010304 -0.000005414 0.000009299 -0.000016344 0.000015252 0.000016184 -0.000015717 0.000011309 0.000003535 -0.000007063 0.000004982 0.000009586 -0.000015125 -0.000028359 0.000029716 0.000001891 0.000005398 -0.000011102 -0.000002031 -0.000009868 0.000016378 0.000012133 0.000003220 0.000004896 -0.000006942 0.000019340 0.000018086 -0.000017425 -0.000052363 -0.000037170 -0.000035503 0.000033865 -0.000033192 -0.000014356 -0.000002858 0.000004715 -0.000000753 -0.000005942 -0.000010151 0.000000357 -0.000001235 -0.000012127 0.000008971 -0.000013387 -0.000012844 -0.000007769 -0.000003552 -0.000031524 0.000020831 -0.000045591 0.000012106 0.000003905 0.000031638 0.000001132 0.000041627 -0.000003988 -0.000001301 -0.000009475 -0.000025998 -0.000011178 0.000006360 -0.000000802 0.000015643 0.000008947 0.000012369 0.000006212 0.000001926 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7268,-.268,1.6391;.4689,1.128,1.5571;.6504,-.6763,2.9619;-.3252,-.9287,.8803;2.7076,-.585,1.649;-4.3636,1.7353,.0192;1.7232,-1.9376,-3.662;-2.3873,1.7667,-1.0325;2.1308,.1113,-2.0962;-3.1773,1.2231,.9186;2.3631,.3237,-.5876;1.6573,-2.1673,-2.1036;.4573,2.3358,.1539;1.1983,2.0373,-1.1598;-2.2289,.5473,2.8917;-1.8965,-.3921,1.733;-.7662,-.9817,-.8801;-.2602,-1.0539,-2.3438;-.756,2.1326,-1.3316;-1.4361,.6915,-1.8312;1.2915,-3.512,-.2101;1.9498,-2.1374,.0856;1.9905,-.6252,1.0081;-3.4152,1.8099,.1569;2.3402,.797,-1.44;1.4274,-1.5424,-2.8366;.4583,2.5849,-.7868;-2.6143,.1481,2.1037;-1.0267,-.7883,-1.7971;-1.6487,1.6857,-1.7186;1.9081,-2.8678,-.571; Gaussian 16 GINC-CIBELES2-090 LAMSABHI Optimization 9-agua-BF3/ CONF143 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7268,-.268,1.6391;.4689,1.128,1.5571;.6504,-.6763,2.9619;-.3252,-.9287,.8803;2.7076,-.585,1.649;-4.3636,1.7353,.0192;1.7232,-1.9376,-3.662;-2.3873,1.7667,-1.0326;2.1308,.1113,-2.0962;-3.1773,1.2231,.9186;2.3631,.3237,-.5876;1.6573,-2.1673,-2.1036;.4573,2.3358,.1539;1.1983,2.0373,-1.1598;-2.2289,.5473,2.8917;-1.8965,-.3921,1.733;-.7662,-.9817,-.8801;-.2602,-1.0539,-2.3438;-.756,2.1326,-1.3316;-1.4361,.6915,-1.8312;1.2915,-3.512,-.2101;1.9498,-2.1374,.0856;1.9905,-.6252,1.0081;-3.4152,1.8099,.1569;2.3402,.797,-1.44;1.4274,-1.5424,-2.8366;.4583,2.5849,-.7868;-2.6143,.1481,2.1037;-1.0267,-.7883,-1.7971;-1.6487,1.6857,-1.7186;1.9081,-2.8678,-.571; Optimization 9-agua-BF3/ CONF143 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF143/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 R33 1 1 1 1 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 17 23 24 26 24 30 25 26 24 28 23 25 26 31 27 25 27 28 28 29 26 29 27 30 29 30 31 23 31 1.422 1.3865 1.4557 1.4569 1.8155 0.9626 0.9613 0.9617 1.5726 1.0113 0.9718 1.9437 0.9905 1.6962 1.8936 0.9753 0.9903 1.7037 0.9731 1.7091 0.9933 0.9637 0.9718 0.9727 1.8247 0.9782 1.4057 1.0707 1.5358 1.0229 0.962 1.7718 0.9831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 A41 A42 2 2 2 3 3 4 1 25 26 1 1 1 5 5 11 6 6 8 9 9 11 7 7 7 9 9 12 13 13 14 10 10 15 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 4 9 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 26 29 5 11 22 11 22 22 8 10 10 11 14 14 9 12 18 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.5174 106.5231 111.9049 108.8986 112.8757 106.8492 133.9651 159.2968 161.4954 110.3403 114.3754 114.5048 113.1729 113.5467 89.6268 122.3042 107.522 114.1065 104.6501 118.6036 102.9731 124.4216 107.7253 128.7769 99.8404 90.2331 100.5877 102.8697 106.9373 108.7022 116.1991 109.3284 104.2845 105.2526 106.4943 117.2614 109.2856 107.7187 105.7887 121.2317 107.5536 105.912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 23 26 25 4 27 29 23 24 24 23 26 25 4 27 29 23 8 10 11 12 14 17 19 20 22 8 10 11 12 14 17 19 20 22 30 28 25 31 27 29 30 30 31 30 28 25 31 27 29 30 30 31 1 2 6 2 1 6 1 1 9 1 2 6 2 1 6 1 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.0418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9772 168.0009 163.6454 163.7027 170.8313 174.722 171.7064 169.5112 180.0611 185.4542 184.4872 179.6901 181.6119 170.3875 182.9154 180.6003 181.7001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 22 22 1 1 5 5 11 11 6 6 8 8 6 6 10 10 26 26 25 25 25 9 9 11 11 7 7 9 9 18 18 29 29 29 26 26 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 9 9 9 9 25 25 25 25 26 26 26 26 26 26 18 18 18 18 18 27 27 27 27 29 29 29 29 4 4 4 23 23 23 23 23 23 23 23 23 29 29 25 25 25 25 25 25 31 31 31 31 31 31 28 28 28 28 30 30 30 30 25 25 26 26 26 27 27 27 27 31 31 31 31 31 31 26 26 26 29 29 30 30 30 30 30 30 30 30 17 17 17 5 11 22 5 11 22 5 11 22 18 20 9 14 9 14 9 14 12 21 12 21 12 21 15 16 15 16 19 20 19 20 11 14 7 12 18 13 19 13 19 21 22 21 22 21 22 7 9 12 17 20 8 20 8 20 8 19 8 19 67.0792 -174.8931 -52.6851 90.1828 -38.7727 -140.2323 -33.9062 -162.8618 95.6786 -153.582 77.4625 -23.9971 58.5033 -64.0299 -103.0596 18.4367 128.9589 -109.5449 12.8416 134.3378 95.3016 -34.0744 -133.6922 96.9317 -19.7944 -149.1705 -117.4279 126.2231 104.8484 -11.5006 160.5356 -87.1857 -67.819 44.4596 25.7997 -88.207 -160.1695 -40.6016 60.1874 120.2696 11.2209 9.0124 -100.0362 -89.43 152.8528 139.3855 21.6683 49.0144 -68.7027 164.4026 -58.8474 41.2095 -14.9982 103.1378 36.6352 -77.6475 145.7754 31.4927 -58.3152 56.1575 -173.9203 -59.4476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00057 0.00062 0.00090 0.00098 0.00202 0.00210 0.00221 0.00252 0.00376 0.00411 0.00451 0.00510 0.00581 0.00623 0.00666 0.00778 0.00853 0.00898 0.00948 0.01017 0.01150 0.01209 0.01259 0.01291 0.01414 0.01520 0.01557 0.01636 0.01692 0.01737 0.01875 0.02015 0.02198 0.02212 0.02331 0.02400 0.02486 0.02644 0.02775 0.02969 0.03148 0.03336 0.03762 0.03820 0.03931 0.04310 0.04985 0.05340 0.05580 0.05772 0.06008 0.06117 0.06336 0.06557 0.07240 0.08124 0.08348 0.10032 0.11488 0.12992 0.13805 0.16996 0.20836 0.24466 0.26804 0.27773 0.28357 0.34784 0.38585 0.38963 0.42038 0.42534 0.43864 0.44672 0.45866 0.47233 0.48120 0.49318 0.49466 0.51004 0.53536 0.53677 0.54041 0.54141 0.54301 1.56164 Angle between quadratic step and forces= 73.72 degrees. 1 2 3 0.00178170 0.00000230 0.00000000 0.00000448 0.00000080 0.00000080 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 R33 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 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.68728 2.62012 2.75083 2.75322 3.43077 1.81901 1.81661 1.81739 2.97187 1.91101 1.83652 3.67301 1.87182 3.20526 3.57837 1.84302 1.87138 3.21950 1.83889 3.22972 1.87701 1.82115 1.83649 1.83818 3.44819 1.84855 2.65637 2.02335 2.90219 1.93302 1.81787 3.34822 1.85777 1.91144 1.85918 1.95311 1.90064 1.97005 1.86487 2.33813 2.78025 2.81863 1.92580 1.99623 1.99849 1.97524 1.98176 1.56428 2.13461 1.87661 1.99153 1.82649 2.07002 1.79722 2.17157 1.88016 2.24758 1.74254 1.57486 1.75559 1.79541 1.86641 1.89721 2.02806 1.90814 1.82011 1.83701 1.85868 2.04660 1.90739 1.88005 1.84636 2.11589 1.87717 1.84851 3.02015 3.05393 2.93217 2.85615 2.85715 2.98157 3.04947 2.99684 2.95853 3.14266 3.23679 3.21991 3.13618 3.16973 2.97382 3.19248 3.15207 3.17126 1.17075 -3.05246 -0.91953 1.57399 -0.67671 -2.44752 -0.59178 -2.84247 1.66991 -2.68051 1.35198 -0.41883 1.02108 -1.11753 -1.79873 0.32178 2.25076 -1.91192 0.22413 2.34464 1.66333 -0.59471 -2.33337 1.69178 -0.34548 -2.60352 -2.04950 2.20301 1.82995 -0.20072 2.80188 -1.52168 -1.18367 0.77597 0.45029 -1.53950 -2.79549 -0.70863 1.05047 2.09910 0.19584 0.15730 -1.74596 -1.56085 2.66779 2.43274 0.37818 0.85546 -1.19909 2.86937 -1.02708 0.71924 -0.26177 1.80009 0.63941 -1.35520 2.54426 0.54965 -1.01779 0.98013 -3.03548 -1.03756 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00003 -0.00000 0.00004 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00000 -0.00000 -0.00000 0.00008 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 0.00008 0.00053 0.00000 -0.00003 0.00002 -0.00074 0.00013 -0.00009 0.00249 -0.00004 -0.00017 0.00080 -0.00008 0.00005 -0.00027 -0.00009 0.00313 -0.00039 -0.00000 -0.00002 0.00004 -0.00260 0.00019 0.00382 -0.00168 -0.00282 0.00075 0.00001 -0.00069 0.00003 0.00011 -0.00009 -0.00009 0.00013 -0.00016 0.00010 -0.00147 -0.00170 0.00106 -0.00013 0.00070 0.00048 -0.00139 0.00015 0.00024 0.00138 0.00017 -0.00082 0.00009 0.00016 -0.00007 -0.00010 -0.00021 -0.00038 -0.00075 0.00136 -0.00003 0.00002 0.00023 -0.00029 0.00003 0.00092 -0.00011 0.00010 0.00055 -0.00160 -0.00032 0.00044 0.00011 -0.00051 -0.00003 -0.00005 -0.00015 -0.00071 0.00038 0.00047 -0.00108 -0.00004 -0.00049 0.00125 -0.00036 -0.00012 -0.00002 -0.00009 -0.00050 0.00072 0.00067 -0.00034 0.00011 0.00008 -0.00023 -0.00007 -0.00013 0.00023 0.00169 0.00073 0.00028 0.00173 0.00077 0.00014 0.00159 0.00064 -0.00090 0.00047 -0.00101 -0.00076 -0.00028 -0.00003 -0.00024 0.00001 -0.00010 0.00059 0.00047 0.00116 -0.00101 -0.00031 0.00075 0.00038 -0.00076 -0.00112 -0.00130 -0.00116 -0.00055 -0.00041 0.00413 0.00407 -0.00460 -0.00560 -0.00542 0.00040 0.00046 0.00050 0.00056 0.00145 0.00178 0.00185 0.00218 0.00049 0.00083 -0.00350 -0.00237 -0.00287 0.00259 0.00243 0.00288 0.00259 0.00284 0.00255 -0.00084 -0.00065 -0.00080 -0.00061 0.00000 -0.00009 -0.00005 0.00008 0.00053 0.00000 -0.00003 0.00002 -0.00074 0.00013 -0.00009 0.00249 -0.00004 -0.00017 0.00080 -0.00008 0.00005 -0.00027 -0.00009 0.00313 -0.00039 -0.00000 -0.00002 0.00004 -0.00260 0.00019 0.00382 -0.00168 -0.00282 0.00075 0.00001 -0.00069 0.00003 0.00011 -0.00009 -0.00009 0.00013 -0.00016 0.00010 -0.00147 -0.00170 0.00106 -0.00014 0.00070 0.00048 -0.00139 0.00015 0.00024 0.00138 0.00017 -0.00082 0.00009 0.00016 -0.00007 -0.00010 -0.00021 -0.00038 -0.00075 0.00136 -0.00003 0.00002 0.00023 -0.00029 0.00003 0.00092 -0.00011 0.00010 0.00055 -0.00160 -0.00032 0.00044 0.00011 -0.00051 -0.00003 -0.00005 -0.00015 -0.00071 0.00038 0.00047 -0.00108 -0.00004 -0.00049 0.00125 -0.00036 -0.00012 -0.00002 -0.00009 -0.00050 0.00072 0.00067 -0.00034 0.00011 0.00008 -0.00023 -0.00007 -0.00013 0.00023 0.00169 0.00073 0.00027 0.00173 0.00077 0.00014 0.00159 0.00064 -0.00090 0.00047 -0.00101 -0.00076 -0.00028 -0.00003 -0.00024 0.00001 -0.00010 0.00059 0.00047 0.00116 -0.00101 -0.00031 0.00075 0.00038 -0.00076 -0.00112 -0.00130 -0.00116 -0.00055 -0.00041 0.00413 0.00407 -0.00460 -0.00560 -0.00542 0.00040 0.00046 0.00050 0.00056 0.00145 0.00178 0.00185 0.00219 0.00049 0.00083 -0.00350 -0.00237 -0.00287 0.00259 0.00243 0.00288 0.00259 0.00284 0.00255 -0.00084 -0.00065 -0.00080 -0.00061 2.68728 2.62003 2.75079 2.75330 3.43131 1.81901 1.81659 1.81741 2.97113 1.91114 1.83642 3.67549 1.87178 3.20510 3.57917 1.84295 1.87143 3.21923 1.83880 3.23286 1.87662 1.82115 1.83647 1.83822 3.44559 1.84874 2.66019 2.02168 2.89937 1.93377 1.81787 3.34753 1.85781 1.91155 1.85908 1.95302 1.90077 1.96989 1.86497 2.33666 2.77855 2.81969 1.92567 1.99692 1.99897 1.97385 1.98191 1.56452 2.13599 1.87679 1.99072 1.82658 2.07018 1.79715 2.17147 1.87995 2.24720 1.74180 1.57623 1.75555 1.79544 1.86664 1.89693 2.02809 1.90906 1.82000 1.83711 1.85922 2.04500 1.90708 1.88048 1.84647 2.11538 1.87714 1.84847 3.02000 3.05322 2.93255 2.85662 2.85607 2.98153 3.04898 2.99809 2.95817 3.14254 3.23677 3.21982 3.13569 3.17044 2.97449 3.19214 3.15218 3.17135 1.17053 -3.05254 -0.91966 1.57422 -0.67503 -2.44678 -0.59150 -2.84075 1.67068 -2.68037 1.35356 -0.41819 1.02018 -1.11706 -1.79974 0.32102 2.25048 -1.91194 0.22388 2.34465 1.66323 -0.59412 -2.33290 1.69294 -0.34649 -2.60383 -2.04876 2.20339 1.82919 -0.20185 2.80058 -1.52284 -1.18422 0.77556 0.45442 -1.53544 -2.80009 -0.71423 1.04505 2.09950 0.19630 0.15779 -1.74540 -1.55940 2.66957 2.43458 0.38037 0.85596 -1.19826 2.86587 -1.02945 0.71637 -0.25917 1.80252 0.64228 -1.35262 2.54710 0.55220 -1.01863 0.97948 -3.03628 -1.03817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.006932 0.001783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.191741e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1096.3966534060 31 31 31 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) -0.0338432589 0.000000 1.422046 0.000000 1.386509 2.293921 0.000000 1.455679 2.306222 2.312757 0.000000 2.006038 2.820439 2.442122 3.147577 0.000000 5.705230 5.107507 6.294120 4.913948 7.618558 0.000000 5.646355 6.181414 6.827699 5.083880 5.568254 8.005677 0.000000 4.579866 3.907878 5.581364 3.895651 6.219263 2.239016 6.126330 0.000000 4.008433 4.140318 5.328834 3.996663 3.852834 7.020713 2.610766 4.927981 0.000000 4.240825 3.702871 4.736486 3.572957 6.199601 1.574363 7.415320 2.174128 6.204984 0.000000 2.825878 2.972288 4.065959 3.309120 2.438600 6.899985 3.869801 4.984619 1.541136 5.811533 0.000000 4.298921 5.066760 5.375540 3.790525 4.205865 7.482512 1.576548 5.742996 2.327327 6.633402 3.000317 0.000000 3.009656 1.851379 4.122445 3.434593 3.978717 4.860002 5.867309 3.134140 3.579372 3.877244 2.868842 5.178210 0.000000 3.656596 2.956409 4.965117 3.909005 4.128441 5.693561 4.726163 3.598045 2.335777 4.912147 2.149555 4.333612 1.537557 0.000000 3.312094 3.065348 3.129334 3.138187 5.214929 3.770840 8.046360 4.112358 6.639001 2.291070 5.765560 6.886529 4.231952 5.511856 0.000000 2.627939 2.817235 2.842164 1.866575 4.608943 3.680981 6.678095 3.542577 5.579987 2.216427 4.903282 5.522747 3.933854 4.883525 1.528191 0.000000 3.014019 3.451925 4.106187 1.815487 4.315201 4.596989 3.853547 3.194516 3.326641 3.729594 3.403278 2.962425 3.683931 3.612763 4.324716 2.907490 0.000000 4.177919 4.528681 5.396517 3.227149 4.997066 5.495555 2.540191 3.768204 2.671380 4.933288 3.444446 2.230305 4.271166 3.617281 5.818023 4.442513 1.550400 0.000000 4.097105 3.294476 5.319931 3.801200 5.316551 3.872651 5.305082 1.698327 3.606104 3.428318 3.681627 4.990885 1.928698 1.964168 4.745335 4.131181 3.146858 3.379929 0.000000 4.200172 3.911463 5.403536 3.348293 5.559814 3.617193 4.499458 1.642756 3.623493 3.297884 4.014441 4.220884 3.198245 3.033472 4.791108 3.753666 2.037909 2.166047 1.669964 0.000000 3.776525 5.032896 4.302836 3.236766 3.745597 7.718036 3.818409 6.486553 4.170214 6.608043 4.000507 2.351059 5.918220 5.630821 6.204262 4.865552 3.329522 3.605992 6.108349 5.266661 0.000000 2.720909 3.875715 3.477938 2.695925 2.329922 7.406828 3.759753 5.941579 3.138479 6.186577 2.584815 2.208913 4.716070 4.420873 5.704619 4.533640 3.105578 3.458365 5.249990 4.810501 1.552551 0.000000 1.456940 2.385530 2.369729 2.339046 0.962581 6.850215 4.858375 5.389908 3.193632 5.489173 1.893591 3.488849 3.442119 3.523768 4.767195 3.960934 3.360336 4.060198 4.541291 4.640833 3.210361 1.771804 0.000000 4.865220 4.184609 5.529752 4.191746 6.741676 0.961310 7.418242 1.572647 6.222517 0.990525 6.012600 6.830637 3.907958 4.803090 3.237314 3.104716 3.985635 4.940463 3.064437 3.019945 7.114122 6.660975 5.989655 0.000000 3.635694 3.548845 4.939938 3.932728 3.403978 6.924719 3.577113 4.843123 0.971842 6.015678 0.975286 3.113442 2.907604 1.709096 6.301038 5.425169 3.623131 3.317351 3.373776 3.797974 4.602174 3.330255 2.852823 6.058122 0.000000 4.706022 5.230137 5.914118 4.154943 4.762014 7.241182 0.961724 5.362491 1.943672 6.553851 3.068608 0.990291 4.992424 3.959601 7.109742 5.766563 2.992369 1.824706 4.531854 3.768358 3.285816 3.027638 3.992569 6.606744 2.873372 0.000000 3.754444 2.759725 4.972389 3.967130 4.586988 4.962119 5.506354 2.971066 3.260431 4.240378 2.963226 5.074919 0.973099 0.993273 4.990373 4.556010 3.772088 4.022593 1.405690 2.874782 6.180566 5.028466 3.984262 4.061401 2.676765 4.709068 0.000000 3.398833 3.280998 3.474869 2.810016 5.391385 3.150289 7.510467 3.536596 6.336960 1.696152 5.661141 6.427221 4.245233 5.362444 0.963713 0.971831 3.687115 5.173652 4.380921 4.143301 5.831485 5.488801 4.796129 2.681956 6.125899 6.603018 4.871727 0.000000 3.892617 4.142358 5.047098 2.771267 5.085470 4.560978 3.515772 2.993944 3.296790 4.005726 3.767010 3.033042 3.970898 3.652516 5.021283 3.657215 0.972725 0.978212 2.970095 1.535771 3.912986 3.771473 4.123042 4.034020 3.738541 2.769797 3.821556 4.314327 0.000000 4.553474 3.940187 5.724707 3.916740 5.956061 3.223839 5.317452 1.011265 4.111743 3.083111 4.385104 5.091531 2.892043 2.922591 4.784038 4.036402 2.932092 3.134358 1.070713 1.022909 6.159341 5.551636 5.100969 2.579375 4.096258 4.597071 2.473142 4.231609 2.552221 0.000000 3.610944 4.750473 4.343518 3.294573 3.283182 7.802024 3.233170 6.335785 3.354295 6.694477 3.223894 1.703686 5.450480 4.991095 6.384980 5.090473 3.287061 3.336889 5.716642 5.043853 0.961973 0.983092 2.744040 7.123758 3.791128 2.668507 5.646285 6.058228 3.800087 5.890905 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1669,-1.7518,.4;-.7244,-1.1985,1.36;-.1184,-3.0973,.2245;-.0836,-1.0497,-.8504;1.9002,-2.229,1.29;-4.3727,1.327,-1.1694;3.5472,2.4959,-1.153;-2.4733,1.9484,-.1598;2.3122,1.5875,.9602;-3.4625,.1085,-.7626;1.8944,.2015,1.4889;3.1019,.9836,-1.144;-.891,.4838,2.1149;.2806,1.4794,2.1078;-3.0093,-2.1175,-.465;-1.886,-1.3868,-1.1996;.1692,.6591,-1.4088;1.0875,1.9082,-1.3921;-1.2654,2.0345,1.031;-.9065,2.1856,-.5929;2.878,-1.1277,-2.1539;2.6024,-1.1049,-.6262;1.5605,-1.5092,.7487;-3.7019,1.044,-.5417;1.9136,1.1465,1.7291;2.8399,1.9024,-.8837;-.7095,1.4378,2.1759;-2.8539,-1.4326,-1.125;.1636,1.6229,-1.54;-1.6202,2.4255,.0995;3.1573,-.7085,-1.3343; 0.5212278 0.4142015 0.3255254 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= 394 RedAO= T EigKep= 1.86D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99307955450 -1012.99307955 1 1.009879840455e+03 -4.594655788286e+03 1.475420058129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 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= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.85% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.41D+01 9.78D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.84D+00 2.08D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 6.03D-02 1.71D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.90D-04 1.19D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 3.11D-07 4.35D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D-10 1.07D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.83D-13 3.11D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.79D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.251 0.205 94.132 -0.534 -0.495 86.207 111.731 0.974 112.738 -0.787 -1.793 106.322 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9561S Wed Mar 13 09:50:59 2024 -24.66237 -24.64656 -24.63801 -19.18260 -19.15654 -19.15293 -19.14842 -19.14666 -19.14543 -19.14235 -19.14000 -19.12472 -6.86339 -1.20583 -1.16479 -1.15553 -1.09069 -1.05111 -1.04680 -1.03849 -1.03491 -1.03161 -1.02907 -1.02273 -1.00958 -0.59497 -0.59129 -0.58403 -0.57561 -0.56902 -0.56310 -0.55810 -0.55594 -0.54985 -0.53952 -0.52854 -0.50618 -0.50208 -0.46535 -0.45946 -0.44441 -0.44093 -0.42752 -0.42263 -0.42160 -0.41475 -0.40772 -0.40426 -0.39502 -0.39289 -0.38587 -0.37260 -0.36541 -0.35298 -0.35189 -0.34649 -0.34320 -0.34267 -0.34181 -0.33599 -0.32023 -0.02126 -0.00124 0.01015 0.02143 0.03204 0.04650 0.05965 0.07346 0.07820 0.09361 0.09806 0.10487 0.11299 0.11801 0.12252 0.12612 0.13322 0.13899 0.14248 0.14780 0.15222 0.15602 0.16335 0.16931 0.17846 0.18354 0.18563 0.18900 0.19859 0.20401 0.20699 0.20874 0.21849 0.22263 0.22422 0.22919 0.23240 0.23977 0.24365 0.24610 0.25079 0.25557 0.25813 0.26150 0.26526 0.27334 0.27757 0.28153 0.28863 0.29282 0.30210 0.30452 0.30995 0.32089 0.32544 0.33156 0.33746 0.34379 0.34981 0.35822 0.36683 0.38082 0.39282 0.41157 0.41611 0.42681 0.43865 0.46076 0.46942 0.46993 0.48556 0.48992 0.50255 0.50685 0.51020 0.52515 0.52866 0.53592 0.54033 0.54448 0.55674 0.56485 0.57149 0.57895 0.59162 0.59729 0.60234 0.61422 0.62447 0.63376 0.64712 0.65034 0.65935 0.66359 0.69421 0.76849 0.91235 0.93204 0.94365 0.94621 0.95795 0.96517 0.97281 0.97522 0.98049 0.99358 0.99804 1.00503 1.01339 1.03021 1.03452 1.04158 1.04351 1.05499 1.06182 1.07095 1.08002 1.08604 1.09194 1.09396 1.10994 1.11405 1.13342 1.15384 1.17306 1.20805 1.22075 1.24888 1.25323 1.26716 1.27143 1.28213 1.29688 1.31347 1.31580 1.32116 1.33685 1.34117 1.35206 1.35798 1.36706 1.38228 1.38799 1.39950 1.41094 1.41438 1.41997 1.42810 1.43420 1.43951 1.44958 1.46317 1.47269 1.48667 1.49738 1.51202 1.52933 1.53275 1.54345 1.55851 1.56807 1.57995 1.59923 1.60615 1.61971 1.62434 1.64561 1.65449 1.67422 1.69129 1.69617 1.71882 1.74465 1.74857 1.75351 1.77107 1.78797 1.79708 1.83561 1.84395 1.88272 1.98322 2.00434 2.00605 2.01858 2.04178 2.05294 2.08210 2.10625 2.15041 2.16955 2.18532 2.19643 2.22204 2.23817 2.26085 2.28267 2.30333 2.31324 2.31391 2.33933 2.36294 2.38030 2.40636 2.42922 2.45601 2.47101 2.48805 2.50026 2.55159 2.58940 2.64504 2.66239 2.67287 2.68743 2.69906 2.70686 2.71982 2.75359 2.76364 2.77064 2.79624 2.85326 2.90173 3.05427 3.05654 3.08917 3.09642 3.10233 3.11399 3.12175 3.12728 3.13930 3.14121 3.15293 3.16401 3.16665 3.16819 3.19026 3.20744 3.21647 3.27117 3.28205 3.29316 3.29879 3.30249 3.32850 3.33384 3.34713 3.37240 3.51227 3.53795 3.65870 3.66348 3.67487 3.70198 3.72339 3.73755 3.74665 3.78130 3.80690 3.80868 3.82429 3.82856 3.84451 3.84831 3.87133 3.88182 3.88364 3.89223 3.89436 3.89674 3.90848 3.91004 3.93772 3.94928 3.95037 3.97009 4.09235 4.21190 4.23966 4.35705 4.66193 4.66686 4.94173 4.95838 4.97061 4.98777 4.99258 4.99580 5.04597 5.08668 5.14070 5.31543 5.33861 5.35300 5.37962 5.39953 5.40959 5.44136 5.46823 5.55227 5.60685 5.63003 5.64026 5.64936 5.66086 5.67212 5.73358 5.74369 5.80548 6.33044 6.37541 6.39395 6.43590 6.45030 6.47486 6.59771 6.65348 6.66855 14.55132 49.84858 49.86763 49.87648 49.89683 49.90861 49.91644 49.93232 49.93749 49.95664 66.84249 66.84639 66.85719 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.936242 -0.408118 -0.330157 -0.501034 0.302078 0.291611 0.321250 0.473652 0.347207 0.428830 0.324753 0.406362 0.294068 0.377379 0.271839 0.290672 0.282750 0.371664 0.471012 0.437267 0.267948 0.378045 -0.855531 -0.709435 -0.628746 -0.761373 -0.609551 -0.571157 -0.610058 -0.652875 -0.636596 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.936242 -0.408118 -0.330157 -0.501034 -0.553454 0.011006 0.043214 -0.033761 0.061896 -0.008646 0.044356 0.729057 0.009398 -0.00000 2.84282418e-01 5.18076965e-01 -1.15294687e+00 9.92512256e+01 2.05391920e-01 9.41321135e+01 -5.33677979e-01 -4.95468021e-01 8.62070177e+01 -1.8251 -0.0006 -0.0003 0.0005 2.4978 4.5703 24.3249 38.8445 44.2302 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3206 38.8431 44.2268 50.6814 60.9190 64.3643 66.3338 77.2968 92.1666 96.7718 103.7382 148.2782 158.2146 161.4625 166.2328 181.2333 207.9402 221.1345 232.2063 246.1599 270.8109 276.8122 284.4229 295.3555 305.7181 322.3116 338.4536 351.7715 365.4619 392.3551 398.9376 426.5771 442.8668 478.2800 499.8231 503.6956 506.6921 515.2195 524.1474 574.3740 605.8221 621.7905 635.6248 653.1536 704.6001 733.2787 739.7423 777.7711 797.4631 855.8647 905.6851 933.0550 945.0682 973.8723 1017.8354 1034.9359 1073.0825 1098.3000 1189.4914 1435.7342 1637.2173 1648.0901 1662.1704 1677.3130 1698.8076 1718.0356 1739.7468 1766.8162 1811.9857 2034.6494 2755.8173 2990.7212 3295.0026 3313.7623 3328.1013 3469.2174 3566.0050 3614.6312 3678.0048 3695.6087 3698.5915 3711.5997 3862.0364 3863.4404 3879.0370 3882.6025 3887.3813 6.7546 6.5107 8.3256 5.5347 5.7013 6.4754 5.9366 6.3338 7.2564 6.4388 6.4865 5.9854 5.7459 5.7802 5.6422 6.1171 6.4519 4.4940 1.1886 5.2098 4.3496 2.2209 1.3490 1.3009 1.8026 1.5030 4.8566 5.6477 4.9742 1.1615 1.8482 5.5141 1.1882 2.8236 1.5109 1.1065 1.6353 2.2091 3.3591 1.0560 1.0995 1.1172 1.0713 1.0487 1.0924 7.4696 1.0690 1.1223 1.2097 1.0681 1.3706 1.7999 1.0590 1.0960 1.3929 2.2550 3.5436 1.0415 2.1803 1.0866 1.0737 1.0801 1.0741 1.0744 1.0718 1.0704 1.0582 1.0335 1.0491 1.1338 1.0923 1.0512 1.0664 1.0660 1.0656 1.0630 1.0597 1.0547 1.0661 1.0625 1.0680 1.0669 1.0655 1.0708 1.0673 1.0670 1.0669 0.0024 0.0058 0.0096 0.0084 0.0125 0.0158 0.0154 0.0223 0.0363 0.0355 0.0411 0.0775 0.0847 0.0888 0.0919 0.1184 0.1644 0.1295 0.0378 0.1860 0.1879 0.1003 0.0643 0.0669 0.0993 0.0920 0.3278 0.4118 0.3914 0.1053 0.1733 0.5912 0.1373 0.3806 0.2224 0.1654 0.2474 0.3455 0.5437 0.2053 0.2378 0.2545 0.2550 0.2636 0.3195 2.3664 0.3446 0.4000 0.4533 0.4610 0.6624 0.9232 0.5573 0.6124 0.8502 1.4231 2.4042 0.7402 1.8176 1.3197 1.6958 1.7286 1.7485 1.7810 1.8225 1.8615 1.8871 1.9008 2.0294 2.7655 4.8875 5.5400 6.8215 6.8969 6.9539 7.5380 7.9394 8.1193 8.4969 8.5496 8.6081 8.6599 9.3634 9.4172 9.4616 9.4768 9.4993 1.8708 2.0921 1.2974 1.0255 2.6912 2.4480 2.1828 1.4676 3.1197 1.0013 1.8235 1.5503 9.0997 4.0424 9.6122 2.0787 19.8927 19.2163 76.1283 61.5722 26.9947 18.4520 156.0176 80.6318 18.4349 45.3082 50.9968 19.3810 47.1806 45.3473 22.2880 54.0962 40.2568 15.2112 19.3365 57.2454 17.6053 41.2101 38.9177 9.6100 47.6087 267.9677 48.4093 67.9171 101.2719 31.2059 162.9195 92.9522 64.3471 16.6385 104.2620 250.7621 255.1708 87.0627 373.1263 261.7896 202.3975 33.0528 392.9384 360.3109 116.9441 61.8471 49.6097 13.1214 49.5059 137.8102 21.7579 83.8052 101.7893 2534.1969 2107.3327 1134.9302 829.9200 560.5339 1220.9007 714.2741 471.9786 263.3349 192.7163 515.5148 471.5940 617.4779 65.7703 102.1258 71.8763 71.5661 87.4703 0.07 -0.08 0.02 0.04 -0.20 0.07 0.18 -0.10 -0.04 -0.02 -0.03 0.07 0.11 0.03 -0.00 0.00 0.25 -0.28 -0.05 0.06 0.01 -0.03 0.15 -0.10 -0.06 0.03 0.01 -0.12 0.23 -0.05 -0.01 0.01 -0.01 0.00 0.05 0.01 -0.05 -0.14 -0.13 -0.08 -0.09 -0.06 -0.11 0.28 0.34 -0.08 0.12 0.22 -0.00 -0.04 0.00 -0.01 -0.04 -0.03 -0.04 -0.05 -0.07 0.00 0.00 -0.06 0.08 0.03 0.00 0.04 0.03 -0.00 0.06 0.01 -0.00 -0.10 0.26 -0.16 -0.06 0.01 -0.00 -0.03 0.04 0.00 -0.08 -0.14 -0.11 -0.09 0.18 0.24 -0.01 -0.05 -0.03 0.01 0.04 -0.06 0.04 0.05 0.01 -0.02 0.01 -0.13 -0.09 0.10 -0.24 -0.03 -0.00 -0.02 0.06 -0.10 -0.20 -0.08 0.02 -0.03 -0.08 -0.08 0.19 -0.03 0.06 0.09 0.03 0.02 -0.02 -0.01 0.00 0.07 -0.01 -0.03 0.19 -0.05 -0.01 0.02 0.06 0.03 0.10 -0.04 0.05 -0.05 -0.02 0.02 0.02 0.17 0.12 0.59 -0.10 -0.07 0.02 0.02 -0.06 -0.08 0.03 -0.06 0.01 0.02 0.05 -0.04 0.03 -0.03 -0.05 0.26 0.02 0.08 0.07 0.03 0.05 -0.05 0.02 -0.05 0.01 -0.01 0.13 -0.02 -0.02 0.06 0.00 0.02 0.08 -0.02 0.04 -0.01 -0.07 -0.08 0.32 0.03 -0.05 -0.03 0.04 0.02 -0.06 0.15 0.04 0.11 -0.04 0.05 0.01 0.05 -0.08 0.17 -0.13 0.09 -0.20 -0.10 0.25 0.14 -0.03 -0.10 -0.08 -0.01 -0.22 -0.02 0.18 -0.02 0.18 0.03 -0.07 -0.14 0.05 -0.07 0.04 -0.00 -0.18 0.08 0.01 -0.07 0.01 0.07 0.02 0.06 -0.03 0.01 -0.09 -0.00 -0.02 -0.10 0.10 -0.16 0.33 -0.06 -0.14 0.12 0.11 0.16 -0.05 0.12 0.15 -0.00 0.01 -0.01 -0.14 0.03 0.08 -0.12 -0.01 0.05 -0.05 -0.03 -0.01 -0.05 -0.01 -0.06 -0.05 0.05 -0.14 -0.04 0.01 -0.07 0.01 0.13 0.02 0.10 -0.01 0.01 -0.14 -0.05 -0.23 0.23 0.13 0.16 -0.08 -0.01 -0.00 -0.14 -0.03 0.02 -0.03 -0.01 0.01 -0.00 -0.03 -0.07 0.03 -0.01 0.03 -0.12 0.01 0.11 0.05 -0.08 0.01 0.12 -0.13 -0.01 0.22 -0.05 -0.07 -0.15 -0.05 0.01 0.06 -0.04 0.01 -0.14 -0.04 0.01 0.07 0.02 0.02 -0.06 0.01 -0.08 -0.03 0.02 -0.05 -0.05 0.02 -0.03 -0.06 0.03 -0.00 -0.12 0.02 0.09 -0.04 -0.09 0.07 -0.06 -0.08 0.05 -0.12 -0.01 -0.02 0.00 -0.07 0.05 -0.01 0.53 -0.26 0.24 0.15 -0.07 0.18 -0.02 -0.02 0.05 -0.07 -0.01 0.15 0.01 0.03 -0.10 -0.06 -0.06 -0.16 0.02 -0.05 -0.04 0.02 0.06 -0.06 -0.09 0.07 -0.07 -0.05 0.01 0.03 0.27 -0.10 0.25 -0.06 -0.03 0.02 0.03 -0.01 0.09 -0.05 -0.04 0.09 -0.18 -0.07 0.02 0.03 0.00 -0.15 -0.05 0.08 0.15 -0.06 0.25 0.08 0.07 -0.06 -0.03 0.06 0.01 0.04 -0.08 0.01 0.02 0.04 -0.03 -0.05 0.08 0.20 0.07 0.07 0.01 0.02 0.09 -0.01 -0.01 -0.29 -0.10 -0.30 -0.13 -0.02 0.00 0.07 -0.13 -0.10 0.04 -0.09 -0.06 0.12 -0.05 -0.07 0.07 -0.14 -0.10 0.37 0.13 0.04 0.02 0.13 -0.02 -0.02 -0.00 -0.12 -0.02 0.01 0.09 0.09 -0.05 0.02 -0.01 0.18 0.07 0.09 0.01 -0.03 -0.15 0.02 -0.14 0.06 -0.13 -0.12 0.10 -0.10 -0.09 0.11 0.20 0.09 0.09 -0.03 0.01 0.19 0.07 0.04 -0.07 -0.00 0.03 0.11 -0.02 0.01 0.10 -0.22 -0.11 -0.24 -0.05 0.28 -0.08 -0.04 0.22 -0.10 0.09 -0.06 -0.08 -0.18 0.07 -0.04 0.04 0.10 -0.06 -0.16 0.11 -0.07 -0.04 0.07 -0.15 0.14 -0.09 -0.08 0.03 -0.10 0.09 0.02 -0.16 0.12 0.14 0.01 -0.05 -0.02 -0.00 -0.07 -0.01 0.01 -0.06 0.13 -0.13 -0.10 0.05 -0.14 -0.05 0.07 -0.08 0.07 -0.06 -0.06 0.13 -0.17 -0.06 -0.12 0.01 0.17 -0.11 -0.15 0.07 -0.09 -0.06 0.14 -0.09 0.13 -0.13 0.11 0.13 -0.03 -0.06 -0.02 -0.06 -0.08 0.11 -0.14 0.02 -0.01 -0.06 -0.01 -0.01 0.02 -0.16 -0.11 -0.06 0.11 -0.03 -0.05 0.07 0.01 0.02 -0.07 0.07 0.17 -0.21 -0.05 0.43 0.07 -0.02 0.03 0.02 0.01 -0.04 0.07 0.05 0.06 -0.01 0.00 0.13 0.07 0.06 0.08 -0.04 0.01 0.04 0.05 -0.07 -0.19 0.05 -0.04 -0.08 0.09 0.04 -0.07 0.05 0.10 -0.06 0.09 -0.00 -0.08 0.04 0.03 -0.07 0.09 -0.02 -0.12 0.02 -0.01 -0.14 -0.42 0.06 0.04 -0.14 0.03 0.09 -0.07 0.07 0.17 -0.03 -0.03 0.24 0.09 0.06 0.07 0.03 0.03 0.05 0.05 -0.06 -0.16 0.05 0.07 -0.05 0.06 -0.01 -0.13 0.05 0.00 -0.11 -0.23 0.01 0.00 0.01 0.03 -0.02 0.02 -0.02 0.02 0.12 0.00 0.02 -0.10 -0.01 -0.02 0.06 0.20 -0.05 -0.22 -0.02 0.29 0.28 -0.12 0.02 -0.04 -0.04 -0.05 -0.04 0.11 -0.00 -0.12 -0.01 0.08 -0.14 0.12 -0.08 0.21 -0.10 -0.01 -0.12 0.01 0.02 -0.16 0.05 -0.00 -0.15 -0.06 -0.17 -0.09 0.03 -0.00 0.14 -0.02 0.11 0.17 -0.03 0.14 -0.09 -0.02 -0.01 0.01 -0.03 0.02 0.08 -0.09 -0.12 0.04 -0.04 -0.12 0.01 0.14 -0.09 -0.11 -0.03 0.17 -0.17 0.12 -0.06 0.26 -0.10 0.03 -0.16 0.01 0.01 -0.10 0.03 -0.07 0.17 -0.01 0.15 -0.04 -0.03 -0.04 0.10 -0.11 -0.11 0.03 0.09 -0.03 0.02 0.02 0.00 0.15 0.07 -0.02 -0.09 0.06 -0.02 0.06 0.17 -0.10 0.02 0.03 -0.10 -0.21 -0.19 0.10 -0.02 -0.03 0.02 0.08 -0.00 0.27 -0.07 -0.01 -0.05 0.07 0.04 0.26 -0.13 -0.20 0.06 0.11 0.01 -0.02 0.09 0.05 0.09 -0.18 -0.06 -0.07 -0.11 -0.07 0.02 -0.19 0.01 -0.15 -0.10 -0.08 -0.01 0.04 -0.01 -0.02 -0.05 -0.01 -0.05 0.08 -0.14 -0.10 0.03 -0.07 -0.10 0.02 0.19 -0.06 -0.03 -0.00 -0.06 0.16 0.02 0.32 -0.16 -0.22 0.14 0.08 0.02 -0.02 -0.11 -0.05 -0.04 -0.11 0.01 -0.12 -0.01 -0.03 -0.01 0.10 -0.15 -0.09 0.00 0.01 0.01 0.01 -0.04 0.04 0.05 0.01 -0.04 -0.03 0.04 0.03 0.02 0.06 -0.00 0.17 0.02 0.20 -0.12 -0.02 0.02 0.23 0.07 -0.00 -0.26 0.04 0.00 0.21 0.01 0.08 -0.19 0.01 -0.02 -0.08 -0.03 -0.00 -0.23 0.00 0.15 -0.18 -0.07 0.20 -0.01 -0.04 -0.03 0.03 -0.07 -0.00 -0.05 -0.03 -0.20 0.00 -0.07 -0.22 0.11 0.03 0.04 0.22 -0.01 -0.01 -0.02 -0.02 -0.04 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.28 0.02 0.10 -0.24 0.01 -0.00 -0.13 -0.03 -0.03 -0.18 -0.01 0.18 0.03 -0.03 -0.01 -0.01 -0.03 -0.23 0.25 0.05 0.00 -0.02 -0.01 -0.04 -0.02 -0.06 0.00 -0.03 -0.09 0.01 0.07 -0.09 0.04 -0.09 -0.10 -0.00 0.02 0.04 -0.04 0.02 -0.13 0.21 -0.09 0.04 -0.07 0.02 0.27 0.01 0.04 -0.02 0.01 0.21 -0.04 0.04 0.00 -0.02 -0.02 -0.01 0.01 -0.01 -0.04 0.04 -0.26 0.02 -0.01 -0.15 -0.12 -0.11 -0.06 -0.05 -0.20 -0.05 -0.16 0.05 0.19 -0.03 -0.03 0.13 -0.02 0.27 -0.04 -0.04 0.32 0.04 0.09 0.01 0.00 -0.00 0.03 -0.01 -0.02 0.02 -0.04 0.23 -0.03 0.03 0.03 -0.02 0.00 -0.04 0.01 -0.01 0.01 0.03 -0.19 -0.06 -0.13 -0.07 -0.06 0.05 0.18 -0.04 0.39 0.01 0.04 0.02 0.02 0.01 0.02 0.03 -0.02 0.09 -0.02 0.02 -0.01 0.22 0.01 -0.07 -0.01 0.01 0.05 0.03 0.02 0.03 -0.03 0.17 -0.04 0.28 -0.01 0.02 0.10 -0.06 -0.09 -0.09 -0.03 0.01 -0.01 -0.05 -0.11 -0.12 0.04 -0.00 0.05 0.04 -0.20 -0.19 0.04 -0.18 -0.13 -0.09 -0.04 -0.03 -0.03 -0.05 0.04 -0.04 0.28 -0.32 -0.01 0.21 -0.14 0.08 -0.18 0.13 -0.10 0.19 0.06 0.03 0.02 -0.04 0.02 -0.01 -0.04 0.01 0.04 0.02 -0.02 0.01 -0.01 -0.08 -0.11 -0.11 0.07 -0.01 0.10 0.03 -0.19 -0.11 -0.04 -0.03 -0.01 -0.01 0.29 -0.22 -0.02 0.00 0.15 0.04 -0.01 -0.03 -0.06 -0.00 0.01 -0.03 0.03 0.04 -0.16 0.01 0.09 -0.09 -0.02 -0.00 -0.02 0.04 -0.06 -0.00 -0.11 0.05 -0.07 0.06 -0.20 -0.01 0.01 -0.05 0.05 0.15 0.16 0.14 -0.02 0.02 0.10 0.15 0.11 0.04 0.04 -0.09 0.02 -0.26 -0.25 -0.14 -0.07 0.10 0.33 0.12 0.09 0.24 0.15 -0.01 0.01 -0.02 -0.00 0.03 -0.03 0.00 -0.05 -0.09 -0.04 -0.00 0.01 0.00 0.21 -0.04 -0.14 0.04 0.00 -0.17 -0.05 0.00 -0.09 0.06 -0.04 0.01 0.09 0.13 0.17 0.00 0.03 -0.09 -0.13 -0.24 -0.07 0.24 0.10 0.06 0.02 -0.02 0.01 -0.01 -0.00 -0.01 0.10 -0.00 -0.12 0.07 -0.03 -0.05 0.15 0.05 -0.00 -0.11 0.00 -0.04 0.09 -0.02 -0.03 0.03 -0.18 -0.05 -0.04 0.06 0.08 0.05 -0.12 0.03 0.04 0.07 0.02 -0.02 0.26 -0.08 -0.06 0.04 0.02 0.18 0.31 0.17 -0.07 -0.09 0.12 0.12 -0.17 -0.21 -0.07 0.05 0.04 -0.26 -0.13 -0.11 -0.18 -0.16 -0.02 -0.02 0.00 -0.03 -0.00 -0.01 -0.03 0.02 -0.06 0.04 0.02 0.03 0.03 -0.22 0.07 0.11 -0.04 -0.05 0.15 0.08 -0.15 -0.03 0.01 0.05 0.02 0.04 0.35 0.01 -0.00 -0.05 0.06 -0.06 -0.14 -0.04 -0.18 -0.09 -0.04 -0.01 0.00 -0.02 0.04 0.03 0.04 -0.10 -0.01 0.11 -0.05 -0.05 -0.01 -0.03 -0.08 0.02 -0.02 -0.05 -0.04 -0.10 -0.03 -0.01 -0.01 0.05 -0.04 0.16 -0.04 -0.14 0.06 -0.07 0.44 -0.04 -0.04 0.08 -0.04 0.13 -0.25 0.13 -0.03 0.00 0.00 0.18 -0.10 0.00 -0.06 0.19 0.12 0.10 0.09 0.15 0.10 -0.13 0.21 0.09 0.06 0.18 0.11 0.03 -0.10 -0.06 -0.04 -0.10 -0.07 -0.02 0.03 0.01 0.06 -0.10 0.00 0.04 0.06 0.06 -0.06 -0.05 -0.04 -0.06 -0.05 0.01 -0.08 0.05 -0.03 -0.01 -0.03 0.20 -0.19 0.01 -0.08 0.29 0.14 0.10 -0.00 0.19 0.08 0.05 -0.09 -0.07 -0.07 -0.05 -0.01 0.07 0.01 -0.01 -0.00 -0.01 -0.09 -0.05 0.06 -0.07 -0.00 0.05 -0.12 0.02 -0.11 -0.13 -0.06 0.06 -0.08 -0.20 0.09 -0.04 -0.08 0.09 -0.13 -0.19 -0.04 -0.12 -0.06 0.06 0.03 0.13 0.04 -0.06 0.01 -0.00 0.06 0.10 -0.08 -0.08 -0.02 -0.03 0.16 0.19 -0.04 0.15 0.13 -0.02 0.02 -0.06 0.08 0.07 0.13 0.05 0.27 -0.25 0.10 0.22 -0.02 -0.08 0.08 -0.05 -0.01 0.08 -0.03 0.06 -0.14 0.17 -0.19 -0.00 0.14 0.00 -0.05 -0.12 0.01 -0.05 0.00 0.05 0.05 0.13 0.03 -0.02 -0.12 -0.03 0.16 0.11 0.06 0.09 0.04 0.08 0.29 -0.07 -0.07 -0.04 -0.05 -0.13 -0.01 0.17 0.01 0.11 -0.05 0.10 0.11 0.02 0.07 0.10 0.03 -0.11 0.05 -0.05 0.08 0.13 -0.18 -0.10 -0.05 0.07 -0.17 -0.13 -0.08 0.06 0.03 -0.04 -0.03 -0.07 -0.09 0.01 0.00 -0.01 -0.02 -0.10 -0.16 -0.18 -0.15 0.07 0.01 -0.15 -0.13 0.02 -0.16 -0.11 0.21 0.03 0.05 0.10 0.09 -0.06 0.06 -0.06 0.07 0.10 -0.08 0.15 0.04 -0.10 -0.02 0.09 -0.06 -0.00 0.01 -0.11 0.24 -0.27 0.02 0.22 0.03 0.14 -0.14 -0.01 -0.01 -0.01 -0.03 -0.12 -0.12 -0.14 -0.11 0.02 0.02 -0.15 -0.09 0.11 0.02 0.02 0.09 -0.06 0.14 0.07 -0.03 -0.02 -0.21 0.01 0.25 0.01 0.04 -0.02 0.05 0.04 -0.00 0.04 0.04 -0.05 -0.05 0.02 -0.02 0.04 -0.01 -0.12 0.32 -0.00 -0.30 0.35 -0.02 -0.03 -0.08 0.03 0.10 0.06 -0.04 0.14 0.08 -0.02 0.11 -0.00 -0.06 0.03 0.19 0.05 0.01 -0.04 -0.02 -0.05 -0.04 -0.03 0.01 -0.11 -0.16 -0.19 0.04 -0.04 0.12 -0.13 -0.16 -0.01 -0.19 -0.11 -0.23 -0.03 0.03 0.07 -0.16 0.03 0.05 -0.11 -0.04 0.12 -0.11 0.03 0.12 0.01 0.04 -0.03 0.02 -0.01 0.02 -0.01 -0.07 0.09 0.27 0.07 -0.05 -0.04 -0.02 -0.02 0.03 0.01 0.03 -0.18 -0.17 -0.12 -0.08 0.07 0.08 -0.08 -0.04 0.11 -0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.03 0.51 0.04 -0.50 -0.07 0.01 -0.03 0.02 -0.05 0.01 -0.02 0.01 -0.01 0.03 -0.03 0.21 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.04 0.00 -0.01 -0.02 -0.25 -0.33 -0.39 0.04 -0.06 0.27 0.02 0.01 0.00 0.04 -0.00 0.04 0.02 0.01 -0.01 0.02 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.00 0.05 -0.01 0.01 -0.01 -0.04 -0.01 -0.00 0.00 -0.01 -0.03 0.02 0.01 0.03 0.04 0.01 0.03 0.01 -0.00 -0.02 0.01 0.00 -0.01 0.03 0.03 0.01 0.00 0.04 -0.02 0.02 0.03 0.01 0.02 0.03 0.01 -0.00 -0.03 0.02 0.19 -0.08 0.13 0.01 -0.00 0.16 -0.11 -0.27 -0.12 0.06 -0.07 -0.13 0.24 -0.17 -0.07 0.08 -0.04 -0.04 -0.01 0.00 0.03 -0.02 -0.06 -0.00 -0.09 -0.01 0.03 -0.40 0.30 0.03 -0.15 0.06 0.14 0.01 0.00 0.07 -0.05 0.04 0.04 -0.18 0.01 -0.14 -0.08 -0.04 -0.04 -0.14 0.07 0.01 0.06 -0.00 0.04 0.03 -0.01 0.04 0.28 -0.15 0.00 0.11 -0.04 -0.09 -0.02 -0.01 0.05 -0.08 -0.06 0.02 -0.17 0.25 0.03 -0.03 -0.00 0.03 -0.16 -0.10 -0.10 0.01 -0.01 0.00 -0.00 0.01 0.02 -0.05 0.00 -0.03 0.04 -0.01 0.03 -0.01 0.02 0.01 0.01 -0.02 -0.04 -0.17 -0.02 0.07 0.13 -0.06 0.32 0.00 0.12 -0.11 0.17 -0.10 -0.22 -0.09 0.07 0.09 0.18 -0.04 -0.09 0.01 -0.04 0.01 -0.14 -0.04 0.07 -0.22 0.01 0.22 -0.04 -0.32 -0.25 0.08 -0.06 0.16 -0.07 0.02 -0.01 -0.08 0.03 0.01 -0.13 0.12 -0.13 0.08 -0.03 -0.08 0.19 -0.06 -0.01 -0.04 0.02 -0.04 -0.00 -0.00 -0.01 -0.07 0.08 0.00 0.27 -0.04 -0.14 0.03 -0.05 0.07 -0.19 -0.03 0.16 0.07 -0.10 0.01 -0.08 0.02 -0.01 0.03 0.07 -0.11 -0.01 0.04 -0.00 -0.01 -0.00 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.01 0.02 -0.08 -0.11 -0.03 -0.01 0.02 0.08 -0.21 -0.01 -0.00 -0.00 0.01 -0.03 -0.07 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 0.10 0.04 -0.22 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 -0.06 -0.01 0.02 0.03 -0.08 -0.03 0.00 -0.01 0.02 -0.01 0.03 0.01 -0.53 0.65 -0.02 0.12 0.19 0.08 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.02 0.04 -0.18 -0.07 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.02 0.06 0.19 0.02 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.00 0.02 0.02 0.02 0.02 0.05 -0.13 -0.16 0.23 0.06 -0.19 0.19 -0.10 0.36 0.00 -0.04 0.02 -0.10 -0.10 -0.09 0.03 0.00 0.01 0.02 -0.02 0.17 -0.03 -0.05 -0.12 0.00 0.00 -0.03 0.00 0.00 -0.02 0.12 0.16 0.19 -0.04 0.03 -0.17 0.08 -0.01 0.04 -0.01 0.06 -0.09 0.01 0.01 0.01 -0.01 -0.01 0.01 0.57 -0.31 -0.02 -0.13 0.04 -0.11 0.01 -0.02 0.01 0.00 -0.01 0.03 -0.01 0.02 0.02 0.01 -0.06 -0.04 0.00 0.00 -0.02 -0.03 -0.00 -0.02 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.05 0.09 -0.02 0.00 -0.00 -0.01 0.02 -0.02 0.03 -0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.02 0.10 0.10 0.43 0.14 -0.36 -0.04 0.01 -0.09 -0.01 -0.06 0.00 0.06 0.04 0.02 0.05 0.04 0.04 0.00 0.01 -0.10 -0.01 0.00 0.06 -0.02 -0.00 0.00 -0.04 0.01 0.04 0.31 0.29 0.37 -0.05 0.01 -0.39 0.01 0.01 0.03 0.00 0.02 0.01 -0.02 0.03 -0.03 -0.01 0.01 -0.01 -0.27 0.16 0.01 0.06 -0.02 0.06 0.00 0.02 -0.02 -0.02 0.02 0.06 0.04 -0.02 -0.02 -0.01 0.02 0.02 -0.04 -0.00 0.01 -0.02 -0.04 -0.05 0.01 0.01 -0.01 -0.02 0.00 -0.02 0.02 -0.03 0.01 0.00 -0.01 -0.00 0.03 -0.04 0.05 -0.07 0.01 -0.02 0.08 -0.04 -0.02 -0.08 0.39 0.46 -0.01 -0.01 0.02 -0.14 -0.08 -0.45 -0.02 -0.00 -0.00 0.15 0.10 0.15 0.01 -0.00 -0.00 -0.10 0.03 -0.23 -0.05 -0.09 -0.02 0.01 -0.00 0.01 -0.01 0.02 0.01 -0.07 -0.01 -0.03 -0.01 -0.05 0.00 -0.08 -0.01 -0.10 -0.00 -0.08 0.09 -0.02 0.01 -0.01 -0.02 -0.00 -0.00 0.39 -0.16 -0.02 -0.02 -0.02 -0.06 -0.01 0.07 -0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.00 0.05 -0.08 0.03 -0.01 0.00 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.02 0.00 -0.00 -0.04 0.10 -0.01 -0.01 -0.00 -0.01 0.05 -0.03 0.05 -0.05 0.01 -0.03 0.02 -0.06 -0.04 -0.07 0.27 0.28 -0.05 0.01 0.07 0.36 -0.10 0.70 -0.02 -0.01 -0.02 -0.16 -0.05 -0.09 -0.01 0.02 0.02 -0.10 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.00 0.01 0.01 0.00 0.02 -0.01 -0.10 -0.09 0.00 -0.03 -0.01 0.13 0.01 0.08 -0.03 0.15 -0.15 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.15 0.06 0.02 0.06 -0.02 0.05 -0.02 0.08 -0.00 0.02 0.03 -0.00 0.01 -0.01 0.02 -0.03 0.02 -0.06 0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.02 -0.01 -0.02 -0.02 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.03 -0.01 -0.02 0.01 -0.00 0.04 0.01 0.03 0.01 0.05 -0.08 -0.14 0.03 0.44 0.32 -0.04 -0.02 -0.20 -0.17 -0.23 -0.10 0.03 0.01 0.07 -0.01 0.26 0.02 -0.03 0.00 0.03 -0.01 -0.02 -0.01 0.08 -0.00 0.05 0.04 0.03 -0.10 0.04 -0.22 -0.09 0.07 -0.13 0.05 -0.05 0.03 0.03 -0.09 0.06 0.10 -0.12 -0.09 -0.12 -0.11 -0.12 -0.07 0.03 0.01 -0.00 -0.04 0.02 -0.01 0.01 -0.02 -0.03 0.19 0.29 0.08 -0.07 0.01 0.02 0.03 -0.01 0.01 0.05 0.00 -0.05 0.07 -0.15 -0.01 -0.08 0.04 0.05 -0.15 -0.21 -0.09 -0.00 0.01 0.01 -0.00 0.02 0.00 0.07 0.10 0.05 0.04 0.03 -0.16 -0.11 -0.13 -0.03 -0.07 -0.17 -0.01 -0.05 0.14 0.13 -0.24 0.15 -0.04 -0.17 -0.03 0.09 0.03 -0.17 -0.16 0.04 0.10 -0.06 0.05 -0.06 0.15 0.04 0.05 -0.12 -0.01 0.02 -0.08 -0.10 0.10 -0.04 0.02 0.03 0.07 0.04 -0.11 -0.02 0.15 -0.07 -0.19 0.24 -0.16 0.01 -0.10 -0.04 0.18 -0.22 0.11 0.18 0.11 -0.20 0.04 0.06 0.08 0.02 -0.04 -0.00 0.19 0.04 0.09 0.02 0.09 -0.02 -0.04 -0.07 -0.02 0.01 -0.10 0.04 -0.02 0.04 -0.06 -0.01 0.23 -0.07 -0.12 -0.19 0.02 0.16 0.01 0.03 -0.04 -0.00 0.01 0.02 0.10 0.10 0.05 0.02 0.02 -0.12 -0.13 -0.13 -0.05 -0.07 -0.18 -0.01 0.12 0.04 -0.11 -0.05 0.10 -0.04 0.13 -0.00 -0.09 0.05 -0.12 -0.04 0.08 0.03 -0.10 -0.02 -0.04 0.18 0.12 0.04 -0.11 0.06 -0.05 -0.02 0.02 -0.01 0.01 -0.14 0.32 0.26 0.05 -0.20 0.03 -0.30 0.09 -0.06 -0.16 -0.00 0.17 0.08 -0.02 -0.13 0.19 -0.11 -0.14 -0.04 -0.13 0.07 0.12 0.12 0.07 -0.05 -0.01 0.21 -0.03 -0.03 0.03 -0.04 0.01 -0.01 0.07 -0.02 0.02 0.03 -0.05 -0.01 0.04 0.01 -0.02 -0.20 0.12 0.11 0.16 -0.06 -0.13 0.02 0.04 -0.04 -0.01 0.00 0.00 0.02 0.01 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.02 -0.06 -0.04 -0.03 -0.14 -0.03 -0.04 0.02 -0.07 0.01 0.00 -0.03 0.02 -0.03 -0.01 -0.13 -0.10 0.28 0.01 -0.01 0.04 0.01 0.00 -0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 0.54 -0.40 -0.27 -0.10 0.41 -0.37 -0.00 0.01 0.03 -0.02 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.04 0.01 0.02 0.03 0.01 -0.02 -0.00 0.04 0.03 0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.05 0.03 0.03 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.03 -0.03 0.02 0.09 -0.07 0.06 -0.05 -0.01 -0.10 0.04 0.06 -0.28 0.27 0.67 -0.00 0.02 0.01 0.17 -0.19 0.03 0.00 -0.01 0.01 0.02 0.15 0.11 -0.02 -0.01 0.01 -0.09 0.06 -0.23 -0.15 -0.07 0.08 0.05 -0.01 -0.10 -0.00 0.05 0.04 0.08 -0.01 0.01 0.00 0.09 0.01 0.08 0.00 0.08 -0.03 0.09 -0.07 0.02 0.00 0.01 -0.00 -0.01 0.00 0.05 0.00 -0.02 0.22 -0.21 0.02 0.01 -0.10 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 0.01 0.02 0.00 0.02 0.01 -0.02 -0.01 0.02 0.02 -0.04 0.01 -0.01 -0.03 -0.03 0.04 -0.03 -0.13 -0.06 -0.06 0.06 -0.01 -0.17 0.06 -0.16 -0.13 0.01 0.01 0.07 0.01 0.09 -0.08 0.01 0.05 0.04 0.02 -0.06 0.29 -0.19 0.20 0.21 -0.14 0.16 -0.02 0.04 0.04 0.01 -0.07 -0.01 0.05 -0.02 0.03 0.08 -0.05 0.02 -0.20 0.23 -0.33 -0.11 0.12 -0.15 -0.02 -0.15 0.08 0.09 0.05 0.08 0.02 -0.01 0.04 -0.03 0.01 0.00 -0.11 0.02 0.02 0.00 -0.01 0.00 0.23 -0.20 0.25 0.01 -0.02 -0.01 0.09 -0.03 -0.07 -0.17 0.19 -0.20 -0.00 0.01 -0.01 -0.01 0.01 0.04 -0.01 0.04 0.03 0.02 0.01 -0.04 0.01 -0.04 -0.00 0.06 -0.09 -0.15 -0.01 -0.02 -0.00 0.19 -0.26 -0.12 -0.01 0.01 -0.01 0.02 0.16 0.10 0.01 0.00 0.01 0.11 0.02 -0.12 -0.18 -0.11 0.28 -0.07 -0.00 0.09 0.02 -0.10 -0.02 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.08 0.01 0.10 -0.02 0.10 -0.07 -0.00 0.00 -0.03 -0.01 0.01 -0.02 0.25 0.45 -0.30 -0.25 -0.26 -0.32 -0.02 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.02 0.02 0.00 -0.13 0.03 0.04 0.11 -0.07 -0.05 -0.14 -0.07 0.04 0.00 0.16 0.33 0.18 -0.19 0.03 0.09 0.01 -0.14 0.21 0.11 0.02 -0.05 -0.01 0.04 -0.11 -0.04 -0.08 -0.02 -0.02 -0.25 -0.00 -0.02 0.23 0.06 -0.02 0.31 -0.06 -0.28 -0.01 0.27 0.16 0.08 -0.00 0.02 -0.01 0.13 0.03 -0.10 0.02 0.05 0.02 -0.09 0.05 0.00 0.03 -0.01 0.02 0.04 -0.01 0.02 0.17 -0.08 -0.29 0.12 -0.12 -0.04 0.13 -0.02 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.00 -0.03 0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 -0.06 0.00 -0.04 -0.03 -0.06 0.07 0.22 -0.00 -0.17 0.02 0.10 0.02 0.12 -0.23 -0.15 0.02 -0.02 0.01 0.02 0.13 0.08 -0.07 -0.02 -0.05 0.15 0.01 -0.08 -0.27 -0.05 -0.06 -0.29 0.05 0.24 0.02 -0.27 -0.12 0.06 -0.01 0.01 -0.00 0.12 0.07 0.20 0.03 0.21 -0.06 0.23 -0.12 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.14 -0.30 0.19 0.17 0.17 0.19 0.08 0.06 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.02 0.01 -0.02 0.02 -0.01 -0.00 0.03 -0.01 -0.03 -0.01 -0.00 0.01 -0.02 0.02 -0.01 -0.03 0.06 0.13 0.09 0.38 0.09 -0.11 0.20 0.13 0.07 -0.14 0.00 -0.17 0.08 -0.05 -0.24 -0.04 -0.20 0.12 0.01 -0.03 0.24 0.04 0.03 -0.32 0.05 0.23 0.02 -0.31 -0.12 0.09 -0.03 0.00 -0.00 0.22 0.13 -0.21 -0.01 -0.09 0.07 -0.21 0.02 0.03 0.02 -0.02 0.03 0.08 0.01 0.08 0.13 -0.09 -0.10 -0.07 -0.09 0.01 0.00 0.03 0.00 -0.02 0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.01 -0.05 0.07 -0.06 -0.02 -0.03 -0.02 0.06 -0.02 0.06 -0.07 -0.02 -0.12 -0.14 0.09 0.41 0.10 0.12 -0.23 -0.19 0.06 -0.13 0.06 0.14 -0.09 0.01 -0.24 -0.03 -0.26 -0.08 -0.03 0.08 -0.24 -0.06 0.05 0.24 -0.03 -0.28 -0.02 0.23 0.14 0.01 -0.02 -0.00 0.01 0.20 0.20 0.17 -0.00 0.13 -0.05 0.17 -0.07 0.03 0.08 0.01 0.01 0.00 0.01 0.04 -0.00 -0.01 0.02 -0.01 -0.01 -0.05 0.03 0.08 -0.00 -0.03 -0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 -0.04 -0.05 0.12 -0.03 -0.08 -0.05 -0.09 0.06 -0.03 0.11 -0.02 -0.00 -0.01 -0.04 -0.11 -0.49 -0.12 -0.01 -0.01 -0.04 -0.08 0.18 -0.04 -0.04 0.02 -0.02 0.34 0.06 0.26 0.07 -0.00 0.02 -0.01 -0.01 0.02 -0.26 0.05 0.34 0.01 -0.22 -0.19 -0.13 0.08 0.04 0.01 -0.26 -0.12 0.03 0.00 0.06 -0.01 0.03 -0.01 -0.04 -0.11 0.00 -0.03 -0.03 -0.00 0.06 0.06 -0.06 -0.08 0.01 -0.06 -0.06 0.06 0.09 -0.00 0.04 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.02 0.02 0.00 -0.00 -0.00 0.14 0.03 0.01 -0.02 -0.12 -0.12 -0.10 0.12 0.02 -0.12 -0.05 0.03 0.18 0.05 0.13 -0.05 -0.23 -0.06 0.03 0.02 0.07 -0.03 0.06 -0.01 0.03 -0.10 -0.03 0.08 -0.01 0.19 -0.01 -0.04 0.09 0.07 -0.01 0.14 0.29 -0.02 -0.29 -0.02 0.30 0.12 0.10 0.01 0.02 -0.01 0.06 -0.03 -0.15 -0.02 -0.24 0.04 -0.15 0.11 -0.03 0.01 0.03 0.01 -0.05 0.03 0.16 0.27 -0.18 -0.10 -0.24 -0.16 0.21 0.03 0.08 0.00 0.02 -0.00 -0.01 -0.02 -0.01 -0.00 0.01 -0.02 -0.01 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.08 0.13 0.20 -0.01 0.01 0.01 -0.19 0.12 -0.24 0.01 -0.01 -0.01 -0.16 -0.34 -0.30 0.01 0.01 -0.03 0.02 -0.10 0.45 0.08 0.02 -0.01 -0.04 0.00 0.04 0.00 -0.02 -0.04 -0.03 -0.01 -0.02 0.00 -0.05 -0.03 0.20 0.06 0.43 -0.04 0.21 -0.22 0.01 -0.02 -0.00 0.00 0.06 -0.02 0.06 0.12 -0.07 -0.04 -0.10 -0.06 0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.02 -0.00 -0.02 0.05 -0.08 -0.08 -0.01 0.05 0.03 -0.17 0.21 0.12 0.03 -0.06 -0.02 0.00 0.31 0.20 0.02 0.02 -0.07 0.01 0.08 -0.39 0.24 0.05 -0.04 0.07 -0.00 -0.10 -0.00 0.06 0.13 -0.04 -0.06 -0.08 -0.00 -0.22 -0.20 0.03 0.07 0.52 0.02 0.06 -0.26 0.05 -0.01 -0.01 0.02 0.15 -0.03 0.02 -0.03 0.01 -0.06 0.06 -0.01 0.01 -0.02 0.03 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.04 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.02 -0.00 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.01 -0.01 -0.20 -0.07 -0.13 0.16 0.09 -0.04 0.10 -0.03 0.22 0.03 0.13 -0.00 -0.04 0.19 -0.08 0.03 -0.11 0.15 0.04 -0.08 0.06 -0.03 0.17 -0.01 0.07 -0.06 0.02 0.16 0.17 0.02 0.49 0.52 0.21 0.01 0.12 -0.06 0.18 -0.05 -0.05 -0.08 -0.01 -0.02 -0.04 -0.00 0.00 0.05 -0.02 -0.06 0.02 -0.03 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.01 -0.00 -0.01 -0.01 -0.04 -0.05 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 0.03 0.06 0.03 0.13 0.03 0.06 0.00 0.17 0.04 -0.01 -0.06 0.67 -0.22 0.21 -0.03 0.01 -0.11 -0.12 -0.01 0.14 -0.05 0.02 -0.12 0.02 -0.03 0.32 -0.03 0.06 -0.22 -0.01 -0.06 -0.06 -0.00 -0.14 -0.16 -0.10 0.02 0.18 -0.02 -0.05 0.23 -0.06 -0.11 -0.02 0.03 0.07 0.00 0.01 0.05 -0.03 -0.05 -0.00 -0.03 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.02 -0.01 -0.01 -0.00 0.00 0.01 0.02 0.01 -0.00 -0.03 0.01 0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.03 0.01 0.09 0.03 -0.13 0.16 0.07 -0.08 0.05 0.21 0.13 0.03 0.08 0.02 0.02 -0.10 0.08 0.01 -0.02 0.13 0.04 -0.12 -0.17 0.05 -0.22 0.02 -0.16 0.00 -0.00 -0.06 -0.06 -0.01 -0.12 -0.14 0.44 -0.04 -0.26 -0.17 0.36 0.27 0.06 0.16 0.03 -0.12 -0.32 -0.04 -0.01 0.11 -0.04 -0.08 0.01 -0.04 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.03 -0.01 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.02 0.00 0.01 0.00 -0.01 -0.00 0.01 0.05 -0.04 -0.07 0.04 0.13 0.02 -0.07 0.04 -0.08 0.01 0.06 -0.09 -0.14 -0.02 -0.09 -0.01 0.01 -0.12 -0.42 0.05 -0.16 0.08 -0.01 0.09 0.18 -0.07 0.47 -0.02 0.19 -0.07 0.01 -0.06 -0.05 -0.01 -0.10 -0.13 0.24 -0.05 -0.36 -0.01 0.13 -0.29 -0.14 -0.15 -0.03 0.05 -0.10 0.09 -0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.01 0.03 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 0.01 0.01 -0.01 -0.00 0.03 0.01 0.03 0.00 -0.00 0.00 -0.00 -0.04 0.12 -0.13 0.18 -0.13 -0.18 0.05 0.24 0.04 0.07 -0.17 0.29 -0.59 -0.26 -0.20 -0.01 -0.03 -0.01 0.02 -0.02 0.00 -0.01 -0.01 0.07 -0.07 0.03 -0.03 -0.04 -0.02 0.07 -0.09 0.02 -0.05 -0.01 -0.01 0.03 -0.09 0.03 -0.04 0.02 -0.08 0.10 0.04 0.02 0.02 -0.00 0.05 0.05 -0.07 0.03 0.09 -0.01 -0.04 0.18 0.09 0.03 -0.02 -0.06 0.04 -0.07 -0.01 -0.00 0.00 0.09 -0.08 0.02 -0.30 -0.03 -0.07 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.07 -0.00 -0.02 0.02 0.03 0.00 0.04 -0.03 -0.01 -0.08 0.09 0.18 -0.32 0.02 -0.16 0.02 0.01 -0.05 -0.23 0.03 -0.11 -0.09 -0.00 -0.09 0.07 -0.03 0.27 0.00 0.07 0.26 0.01 -0.01 -0.01 -0.00 0.03 0.01 -0.05 0.03 0.25 -0.11 0.05 0.60 0.17 -0.13 -0.10 -0.19 0.01 -0.20 0.02 0.01 -0.01 0.00 -0.03 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.03 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 -0.01 -0.03 -0.00 0.01 -0.01 0.02 -0.15 -0.04 0.01 0.03 0.07 0.01 -0.03 0.06 0.05 -0.01 0.09 -0.08 -0.13 0.19 0.07 -0.01 0.01 -0.07 0.70 -0.06 0.09 0.07 0.00 0.02 0.36 -0.09 0.24 -0.04 0.25 -0.04 0.01 -0.02 -0.02 -0.00 0.00 -0.01 0.07 -0.00 -0.03 -0.04 0.05 0.13 -0.10 -0.18 -0.03 0.00 -0.04 0.01 0.01 -0.01 0.00 0.14 -0.14 0.03 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.00 0.01 -0.03 0.07 0.02 -0.01 -0.03 0.01 0.04 0.00 -0.01 0.00 -0.01 0.08 0.19 0.23 0.01 0.02 0.00 0.06 -0.09 -0.04 0.01 0.02 -0.05 -0.11 0.07 -0.01 0.00 0.00 -0.03 0.25 -0.02 0.04 -0.15 0.01 -0.20 0.12 -0.02 0.06 -0.01 0.08 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.06 -0.00 0.03 -0.02 -0.05 -0.05 -0.00 0.03 -0.01 0.03 -0.08 0.01 0.02 -0.56 0.59 -0.11 -0.03 -0.05 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.00 0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.07 -0.00 0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.14 0.06 0.35 0.22 -0.06 0.07 0.08 0.03 -0.05 0.09 -0.03 0.11 0.05 -0.01 0.10 -0.02 -0.01 0.15 0.01 -0.01 0.35 0.02 -0.02 -0.01 -0.01 0.03 0.01 -0.04 -0.02 -0.16 0.09 -0.07 -0.36 0.39 -0.13 -0.17 -0.31 0.10 -0.32 -0.01 -0.02 0.01 -0.08 0.10 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.04 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.06 0.14 0.02 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.01 -0.03 0.17 0.09 -0.02 0.04 0.03 -0.02 0.00 -0.00 0.00 -0.21 0.33 0.11 0.02 -0.01 0.00 0.43 0.20 -0.43 0.05 -0.01 0.04 0.11 -0.03 0.23 0.03 0.00 -0.12 -0.02 0.03 -0.25 0.11 -0.13 -0.07 -0.02 0.19 0.03 -0.09 0.02 0.10 0.05 -0.09 -0.06 -0.06 -0.02 0.02 -0.09 -0.17 -0.07 0.00 -0.09 0.04 0.17 -0.13 0.05 -0.04 -0.01 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 -0.02 -0.01 0.01 0.01 0.02 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 -0.05 0.22 0.04 -0.02 -0.05 0.01 0.03 -0.01 -0.00 0.02 -0.04 0.23 0.13 -0.03 -0.04 -0.03 0.02 -0.05 0.08 0.04 0.13 -0.27 0.04 0.10 -0.04 0.03 -0.30 -0.14 0.31 0.18 -0.02 0.07 -0.06 0.04 -0.20 0.02 -0.01 0.13 0.01 0.02 0.31 -0.09 0.10 0.06 0.02 -0.16 -0.07 0.08 -0.03 -0.14 -0.01 0.05 -0.07 0.12 0.03 -0.07 0.01 0.09 -0.00 0.01 0.03 -0.01 0.30 -0.36 0.04 -0.06 -0.01 -0.03 0.01 0.01 -0.02 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 0.06 0.05 0.04 -0.01 0.02 0.02 0.04 -0.06 -0.03 0.02 -0.07 0.07 0.05 -0.02 0.01 -0.23 -0.11 0.21 0.01 -0.02 0.08 0.34 -0.11 0.74 0.01 -0.01 0.05 -0.01 0.02 -0.03 -0.06 0.06 0.04 0.01 -0.09 -0.02 0.06 0.01 0.09 -0.04 0.04 0.17 -0.01 0.06 0.00 -0.01 -0.09 0.00 -0.01 -0.19 0.08 -0.06 0.21 0.04 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.00 -0.03 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.03 -0.02 0.02 0.02 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.06 -0.01 0.02 -0.02 -0.09 -0.03 0.01 -0.01 0.00 0.12 -0.12 -0.27 0.10 -0.04 0.02 0.32 0.15 -0.25 0.02 -0.02 0.07 0.07 -0.02 0.14 -0.13 0.03 0.11 0.05 -0.08 0.64 0.07 -0.07 -0.04 -0.01 0.12 0.04 0.07 -0.01 -0.02 -0.04 0.03 0.11 -0.11 0.10 0.03 0.24 0.05 0.24 -0.00 -0.03 0.01 -0.03 0.05 0.00 0.01 0.00 -0.00 -0.02 0.01 0.01 -0.01 0.01 -0.02 -0.00 0.00 -0.01 0.02 -0.00 -0.05 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.00 0.01 0.00 0.00 -0.01 0.10 -0.10 -0.07 -0.02 0.01 0.02 0.00 0.04 0.01 -0.01 0.01 0.00 0.23 0.11 -0.02 -0.02 -0.06 -0.01 -0.01 0.01 -0.00 0.18 -0.20 -0.26 0.00 0.00 0.00 0.15 0.07 -0.11 0.06 -0.00 0.03 0.07 -0.01 0.12 -0.01 0.01 -0.12 -0.00 -0.05 -0.14 0.03 -0.05 -0.04 -0.01 0.01 -0.02 0.19 -0.05 -0.22 -0.10 0.15 0.16 0.19 -0.33 -0.11 -0.02 0.57 -0.13 0.00 -0.02 0.01 0.07 -0.05 0.02 -0.05 -0.01 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.03 -0.00 -0.00 0.01 -0.02 -0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.23 -0.14 -0.12 -0.05 0.03 0.05 -0.00 0.05 0.01 -0.01 0.01 0.01 0.26 0.13 -0.05 0.01 0.07 0.02 0.01 -0.00 0.01 -0.11 0.12 0.15 0.06 0.00 0.03 -0.08 -0.04 0.05 0.14 -0.01 0.08 -0.04 0.02 -0.08 -0.03 -0.02 0.26 0.01 -0.01 0.32 0.00 -0.02 -0.03 0.00 -0.08 -0.06 -0.13 0.03 0.12 0.08 -0.12 -0.15 -0.18 0.23 0.09 0.07 -0.53 0.19 0.01 0.01 -0.00 0.11 -0.11 0.01 -0.10 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.04 0.00 0.01 0.00 0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.37 0.17 0.21 -0.03 -0.00 -0.01 -0.05 -0.11 -0.03 -0.02 -0.00 -0.03 -0.76 -0.29 -0.05 -0.01 -0.01 0.00 0.01 -0.03 -0.02 0.04 -0.08 0.00 -0.02 0.01 -0.01 0.02 0.00 -0.01 -0.12 0.03 -0.04 0.05 -0.01 0.10 -0.00 -0.00 -0.02 -0.02 0.03 -0.12 0.05 -0.01 -0.00 0.00 -0.03 -0.00 0.03 -0.01 -0.01 -0.03 0.06 0.06 0.03 -0.02 -0.03 -0.02 0.09 -0.04 -0.03 -0.06 0.04 -0.07 0.11 -0.04 -0.08 0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.09 0.17 0.01 -0.00 0.00 0.00 -0.20 0.60 -0.37 0.05 -0.02 0.01 -0.26 -0.11 0.09 -0.02 -0.00 0.02 0.01 -0.00 0.01 -0.15 0.06 -0.19 0.04 -0.12 0.25 -0.04 0.03 0.02 0.01 -0.06 -0.03 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.13 -0.40 -0.05 -0.03 0.04 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.03 0.29 -0.04 0.01 -0.02 -0.00 -0.01 -0.08 -0.00 -0.00 -0.02 0.01 0.84 0.40 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.04 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.03 0.04 0.00 0.01 -0.00 0.02 0.05 -0.01 0.01 0.02 -0.00 -0.00 0.01 -0.01 0.04 0.01 -0.00 0.02 -0.01 -0.01 0.00 0.00 0.06 -0.07 0.01 -0.07 -0.08 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 0.01 -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 0.02 0.08 0.02 -0.01 0.01 0.00 -0.19 0.33 0.03 -0.01 0.00 0.00 -0.03 -0.03 0.04 0.03 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.02 0.16 -0.02 0.09 0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.01 0.04 -0.03 -0.10 -0.04 0.08 0.03 -0.12 0.62 0.22 0.04 0.55 -0.14 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 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 0.28 -0.43 -0.19 -0.01 0.01 0.00 -0.00 -0.05 -0.02 0.03 -0.00 0.03 0.03 0.01 -0.05 0.59 0.28 -0.28 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.12 0.00 0.02 0.02 -0.12 0.03 0.00 0.01 -0.01 0.01 0.02 0.01 0.15 0.16 -0.13 0.15 0.14 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.47 0.21 -0.02 0.03 0.01 -0.05 -0.03 0.07 0.00 0.00 0.00 0.48 -0.01 0.48 -0.01 -0.00 0.01 -0.04 -0.02 0.02 0.01 0.00 -0.02 0.00 -0.03 0.00 0.32 -0.05 0.03 0.03 -0.24 0.26 -0.01 -0.00 0.00 -0.01 0.02 0.00 -0.03 -0.07 -0.07 0.09 0.02 0.07 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 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 -0.03 -0.01 -0.10 0.15 0.07 0.01 -0.01 -0.00 -0.03 0.24 0.12 -0.03 0.00 -0.03 -0.11 -0.06 0.23 -0.22 -0.11 0.08 -0.05 0.01 -0.00 -0.00 0.05 -0.01 0.02 -0.00 0.00 0.00 -0.02 0.02 -0.04 -0.00 -0.00 -0.00 0.03 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.02 0.34 0.30 -0.28 0.28 0.40 0.46 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -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 -0.01 -0.00 -0.00 0.01 -0.23 -0.10 0.01 -0.03 -0.02 0.05 -0.00 -0.08 0.01 -0.07 -0.03 -0.25 0.02 -0.25 0.04 0.02 -0.07 0.06 0.02 -0.01 -0.02 0.00 0.01 -0.00 0.04 0.01 0.54 -0.09 0.03 0.05 -0.47 0.40 -0.19 -0.00 -0.02 -0.05 0.19 -0.03 -0.01 0.05 0.05 -0.09 -0.05 -0.08 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 0.01 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 -0.02 0.02 -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 0.01 0.01 0.00 -0.05 -0.02 0.03 -0.03 0.01 -0.00 0.01 -0.01 -0.08 0.42 0.21 -0.06 -0.00 -0.05 -0.21 -0.10 0.41 0.02 0.03 -0.07 -0.14 0.03 0.00 -0.01 0.17 -0.03 0.14 -0.02 0.01 0.02 -0.13 0.10 0.41 0.01 0.05 0.12 -0.41 0.05 0.02 0.01 0.00 -0.03 0.03 -0.01 -0.11 -0.08 0.08 -0.09 -0.13 -0.15 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.04 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.07 -0.03 -0.05 0.09 0.05 -0.06 0.07 0.06 0.05 -0.31 -0.16 -0.09 -0.00 -0.07 0.14 0.08 -0.31 -0.19 -0.09 0.08 0.19 -0.04 0.01 0.00 -0.22 -0.01 0.11 -0.02 0.01 0.01 -0.11 0.08 0.47 0.01 0.07 0.14 -0.46 0.07 0.10 0.03 -0.07 0.10 0.06 0.11 0.06 0.06 -0.05 0.04 0.11 0.10 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.04 0.02 -0.01 -0.01 -0.01 -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 0.00 -0.00 -0.00 -0.01 -0.00 0.08 0.03 -0.02 0.03 0.01 0.13 -0.07 -0.27 0.01 -0.20 -0.11 0.09 0.00 0.08 0.16 0.05 -0.22 -0.06 -0.03 0.03 -0.45 0.08 0.01 -0.04 0.56 -0.00 -0.03 0.01 -0.00 -0.00 0.03 -0.02 0.11 0.01 0.03 0.05 -0.15 -0.01 0.02 0.05 0.18 -0.29 -0.12 -0.20 0.03 0.02 -0.02 0.02 0.04 0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.02 0.00 0.00 -0.00 0.03 -0.04 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.09 -0.03 -0.00 -0.00 -0.00 -0.14 -0.02 0.55 -0.01 -0.06 -0.03 -0.08 -0.00 -0.07 0.07 0.02 -0.08 0.00 -0.00 0.00 -0.33 0.08 -0.07 -0.03 0.33 0.02 0.01 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.05 0.02 -0.32 -0.28 -0.17 0.33 0.23 0.16 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 0.01 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -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 0.01 -0.00 0.00 -0.00 -0.00 -0.13 0.21 -0.11 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.02 0.00 -0.00 -0.12 0.00 0.05 -0.03 0.25 -0.12 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.08 -0.00 0.00 -0.04 0.10 0.02 0.73 0.09 -0.10 0.32 -0.05 0.39 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -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 -0.04 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.03 0.01 0.18 0.02 0.01 -0.00 0.00 0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.04 -0.05 0.03 0.09 -0.06 0.06 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.02 -0.00 0.01 0.13 -0.31 0.89 -0.02 0.09 0.13 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.28 -0.15 -0.06 0.01 0.01 -0.00 0.00 -0.07 -0.02 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.03 0.05 0.00 -0.07 -0.00 0.00 -0.06 0.03 -0.12 -0.63 0.17 0.65 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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.07 -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 0.00 0.00 0.02 0.01 0.02 -0.00 0.00 0.00 0.79 0.40 0.22 0.00 0.00 -0.00 -0.01 0.14 0.04 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.04 0.05 -0.15 -0.23 0.05 0.24 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.03 -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 0.02 0.02 -0.01 -0.03 -0.02 -0.01 0.04 0.04 -0.06 -0.02 0.07 0.01 0.01 -0.08 -0.02 0.07 -0.22 -0.06 -0.03 0.00 0.00 0.95 0.09 -0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.06 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 -0.03 -0.02 0.04 -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 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.06 0.02 0.02 0.01 0.00 -0.02 -0.02 0.03 0.02 -0.08 -0.02 0.00 -0.07 -0.02 -0.26 0.84 0.24 -0.01 -0.01 0.00 0.24 0.02 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 -0.11 -0.04 -0.02 -0.00 0.01 -0.02 0.02 -0.01 -0.02 0.01 0.03 0.03 0.14 0.11 -0.18 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.02 -0.05 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -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 0.06 -0.04 0.04 -0.01 -0.01 0.00 -0.14 -0.07 -0.04 -0.00 -0.00 0.01 -0.24 0.92 0.20 -0.00 -0.01 -0.00 -0.03 0.10 0.03 -0.00 -0.01 0.00 -0.05 -0.00 0.00 -0.00 0.03 -0.02 -0.07 0.01 0.01 0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.06 -0.02 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.02 0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.11 0.03 -0.07 0.24 0.07 0.00 0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.09 -0.52 -0.38 0.70 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.06 -0.07 0.11 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.11 0.03 -0.00 -0.00 0.00 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.15 0.01 0.90 0.32 0.13 0.00 -0.00 0.01 -0.05 0.02 0.04 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 0.01 -0.01 0.00 -0.01 -0.00 -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 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.11 -0.16 0.21 -0.00 0.01 0.00 0.02 0.91 0.20 0.00 -0.01 -0.00 -0.03 -0.11 -0.00 0.11 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.05 0.01 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.06 0.04 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.03 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.12 -0.14 0.23 -0.01 0.04 0.01 0.00 -0.06 -0.02 -0.00 0.00 -0.00 -0.05 -0.22 -0.01 0.02 0.01 -0.00 -0.03 -0.06 0.06 0.44 0.03 -0.05 0.01 0.80 -0.09 0.07 0.01 0.01 -0.00 0.00 -0.01 0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 -0.00 -0.01 -0.05 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 0.00 0.10 0.02 -0.00 0.01 0.00 0.20 0.88 0.04 0.00 -0.02 -0.00 -0.03 -0.06 0.06 0.39 0.03 -0.04 0.00 0.03 -0.00 0.01 0.00 0.00 0.01 -0.01 0.02 -0.00 0.00 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.05 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.32 -0.38 0.61 0.01 -0.04 -0.01 0.01 -0.18 -0.06 0.01 -0.06 -0.01 0.06 0.24 0.01 0.03 -0.01 -0.00 0.03 0.08 -0.07 -0.49 -0.03 0.05 0.00 0.06 -0.01 -0.10 -0.03 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.04 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.03 -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 -0.02 0.01 0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.18 -0.20 0.33 -0.01 0.03 0.01 -0.00 -0.19 -0.05 0.01 -0.06 -0.01 -0.05 -0.22 -0.01 0.01 0.00 -0.00 -0.04 -0.10 0.10 0.59 0.04 -0.06 -0.01 -0.56 0.07 -0.14 -0.04 -0.02 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.02 -0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 -0.00 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 -0.36 0.72 -0.55 -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 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.13 0.12 -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 -0.02 -0.03 -0.07 -0.01 -0.01 0.02 0.02 -0.04 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 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.13 -0.10 -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 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.18 0.68 -0.65 0.21 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.06 -0.05 -0.01 0.00 -0.01 0.09 0.08 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.01 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 0.00 0.01 -0.01 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 0.27 0.42 0.85 -0.06 -0.05 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 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 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 0.71 0.63 -0.27 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.05 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 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.05 -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 -0.04 -0.04 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 0.01 -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 0.70 -0.31 0.64 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.06 -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 0.01 0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.02 -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 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 298.150 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 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 11.00931 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 230.09960 3462.48101 4357.15789 5544.08711 1.0 0.00128 0.00147 -0.00129 0.99998 0.00591 -0.00147 -0.00591 0.99998 asymmetric 1 0.02501 0.01988 0.01562 0.52123 0.41420 0.32553 634829.3 34.99 55.89 63.63 72.92 87.65 92.61 95.44 111.21 132.61 139.23 149.26 213.34 227.64 232.31 239.17 260.75 299.18 318.16 334.09 354.17 389.64 398.27 409.22 424.95 439.86 463.73 486.96 506.12 525.82 564.51 573.98 613.75 637.19 688.14 719.13 724.71 729.02 741.29 754.13 826.40 871.64 894.62 914.52 939.74 1013.76 1055.02 1064.32 1119.04 1147.37 1231.40 1303.08 1342.46 1359.74 1401.18 1464.44 1489.04 1543.93 1580.21 1711.41 2065.70 2355.59 2371.23 2391.49 2413.28 2444.21 2471.87 2503.11 2542.05 2607.04 2927.41 3965.01 4302.98 4740.77 4767.76 4788.40 4991.43 5130.69 5200.65 5291.83 5317.16 5321.45 5340.16 5556.61 5558.63 5581.07 5586.20 5593.07 0.241794 0.266462 0.267406 0.187431 -1012.751286 -1012.726618 -1012.725674 -1012.805648 167.207 85.218 168.321 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.792 165.430 79.256 93.327 1 0.593 1.985 6.246 2 0.594 1.981 5.317 3 0.595 1.980 5.060 4 0.595 1.977 4.791 5 0.597 1.973 4.427 6 0.597 1.971 4.319 7 0.598 1.970 4.259 8 0.599 1.964 3.958 9 0.602 1.955 3.614 10 0.603 1.951 3.518 11 0.605 1.946 3.383 12 0.618 1.905 2.694 13 0.621 1.893 2.571 14 0.622 1.890 2.533 15 0.624 1.884 2.478 16 0.630 1.865 2.316 17 0.641 1.829 2.062 18 0.648 1.809 1.950 19 0.653 1.792 1.862 20 0.661 1.769 1.758 21 0.675 1.727 1.591 22 0.678 1.716 1.553 23 0.683 1.703 1.507 24 0.690 1.682 1.443 25 0.696 1.663 1.385 26 0.707 1.631 1.298 27 0.719 1.599 1.219 28 0.728 1.572 1.158 29 0.739 1.543 1.099 30 0.760 1.487 0.991 31 0.765 1.472 0.967 32 0.788 1.412 0.870 33 0.803 1.377 0.818 34 0.835 1.298 0.715 35 0.855 1.250 0.659 36 0.859 1.242 0.649 37 0.862 1.235 0.642 38 0.870 1.216 0.621 39 0.879 1.197 0.600 40 0.931 1.087 0.496 41 0.964 1.019 0.440 0.613320e-86 -86.212313 -198.511187 0.101153e+26 25.004979 57.576093 0.225214e+11 10.352596 23.837733 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.327383e+07 6.515056 15.001471 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7226 1.3168 -2.9305 3.2930 -65.8413 -83.5914 -85.4568 0.9673 -1.4950 -7.5068 12.4552 -5.2949 -7.1603 0.9673 -1.4950 -7.5068 -39.6415 14.5218 -22.7025 23.7610 24.5498 -39.2606 12.0634 -19.9719 -8.3167 -1.7897 -1819.7385 -1479.6191 -805.7593 60.3257 43.0634 66.1357 -41.6672 -49.1185 -29.7182 -432.9154 -438.4931 -370.4311 -123.4043 -10.7868 -42.3327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9930796 2.047E-9 1.694E-5 0.2417937 0.2664617 -1012.7266179 -1012.7256737 -1012.8056483 3.9127648,-3.4540811,-0.4586837,-6.2888142,-0.8035527,6.6162068 C01 [X(B1F3H18O9)] -0.536282 -0.9120519 -0.7477096 1.9419512 -0.200678 -0.0938544 -0.0963632 1.7117264 -0.0407415 -0.0373654 -0.0090894 1.8705851 -0.5456119 0.1576356 0.014447 0.1375643 -1.0846596 0.1332277 -0.00419 0.0968798 -0.5819491 -0.5310787 0.0216182 0.0698192 0.0172408 -0.4889713 0.1847326 0.0444389 0.1661586 -1.0948733 -0.9729105 -0.0686523 -0.1835225 -0.1223491 -0.5501944 -0.1678352 -0.1764779 -0.146892 -0.8197995 0.3001455 -0.0029194 -0.0006231 -0.0140249 0.3016509 -0.0268092 -0.0283782 -0.0158538 0.2447176 0.2456093 -0.0324775 0.0077381 -0.077631 0.3274697 0.0283282 0.0455149 0.0267828 0.2780003 0.2911099 0.0458892 0.0372215 0.0477387 0.2423722 -0.0606025 0.0004425 -0.0019743 0.2941114 0.8726574 -0.0927181 -0.4700278 -0.0841307 0.2619457 0.0139683 -0.5307302 0.0354722 0.7024172 0.3108316 0.0753375 0.021026 0.0625211 0.4329629 0.1173535 0.0103805 0.1612616 0.3880868 0.354157 -0.1829375 0.2154622 -0.1911219 0.5108054 -0.2862793 0.2029903 -0.2835494 0.6689752 0.3081912 0.015041 -0.0402303 0.0234627 0.2858302 -0.1353526 -0.0553454 -0.1638341 0.5844726 0.2770601 -0.0288437 0.0806255 -0.0266864 0.3895285 -0.2773854 0.0937177 -0.2754231 0.7881266 0.2690439 0.0185519 -0.0200659 0.0011293 0.4217668 -0.0813634 0.0192178 -0.1228684 0.4818434 0.6075051 -0.2911514 -0.1427415 -0.3000882 0.5949638 0.0849857 -0.1822637 0.1210679 0.3071404 0.2809598 -0.0154243 -0.106456 0.007891 0.2899948 -0.000544 -0.067135 -0.0116499 0.3072043 0.5127737 -0.0643649 -0.1453259 -0.0913453 0.3275824 0.0241196 -0.1823296 0.043869 0.3317452 0.2884177 0.0269328 0.0426659 0.0203608 0.2862886 0.0099904 0.0796121 0.0095393 0.6011901 0.6037733 -0.1414807 -0.1569239 -0.1072049 0.3180774 0.080386 -0.1908431 0.1263204 0.3897685 1.2704629 0.3515161 0.3512154 0.4228821 0.4341052 0.1090697 0.4228778 0.1067887 0.389628 0.3477566 -0.2782864 -0.006919 -0.3516975 1.1922913 0.114102 0.0016019 0.0955262 0.3076405 0.2669155 -0.071866 0.0396085 -0.0430069 0.3456517 -0.0004272 0.0574983 0.0351915 0.2230942 0.262947 -0.0014299 0.0605486 -0.0500241 0.6841902 0.2992077 0.0147229 0.2894966 0.4260251 -1.0101726 0.1425472 0.2624638 0.1392987 -0.8651747 -0.0709546 0.2672972 -0.0908689 -0.8537527 -0.7453295 0.1679282 0.0753469 0.2050298 -0.6974964 0.1053476 0.1035498 0.0906814 -0.9400609 -0.7803923 0.1041565 0.0674742 0.1363696 -0.7285014 -0.0357763 0.0789674 -0.0473767 -0.7907044 -0.7381984 -0.0015143 -0.0389412 -0.0173238 -0.697189 0.1232519 -0.0084258 0.0556856 -0.8830563 -1.1249618 -0.0156134 -0.0506695 -0.0253953 -0.7702078 -0.0932566 -0.0860806 -0.1113678 -0.6582885 -0.6367976 0.1046134 0.0848053 0.1119585 -0.6705831 0.1497603 0.0850016 0.1327544 -0.7248457 -0.7125323 0.1569357 0.0760522 0.163299 -0.9626639 -0.098199 0.0897035 -0.0986917 -0.7311774 -1.2873024 -0.0042067 0.0697634 -0.0110536 -0.978702 -0.1490729 0.0572387 -0.1502266 -0.7047764 -0.5269805 0.1058611 -0.1199829 0.1127005 -0.8648605 -0.0532316 -0.1252092 -0.0638097 -0.8014884 94.284122|-5.8782691|90.4854871|-1.8327757|0.5176826|94.8207477 -0.000032188 -0.000002214 0.000006792 0.000009811 -0.000009499 -0.000007406 0.000011695 -0.000002808 -0.000010780 0.000017301 -0.000002526 0.000026561 0.000001446 0.000010130 -0.000004475 0.000004118 0.000002114 0.000014467 0.000008877 -0.000008266 0.000005541 0.000014167 0.000019725 0.000021139 0.000026826 0.000006444 -0.000010299 -0.000005423 0.000009314 -0.000016354 0.000015259 0.000016176 -0.000015717 0.000011316 0.000003514 -0.000007025 0.000004986 0.000009593 -0.000015129 -0.000028372 0.000029736 0.000001894 0.000005403 -0.000011094 -0.000002022 -0.000009862 0.000016371 0.000012125 0.000003213 0.000004890 -0.000006968 0.000019308 0.000018091 -0.000017406 -0.000052365 -0.000037165 -0.000035509 0.000033867 -0.000033212 -0.000014359 -0.000002824 0.000004748 -0.000000766 -0.000005934 -0.000010191 0.000000336 -0.000001292 -0.000012107 0.000008992 -0.000013388 -0.000012859 -0.000007766 -0.000003566 -0.000031525 0.000020825 -0.000045593 0.000012128 0.000003880 0.000031648 0.000001104 0.000041633 -0.000003992 -0.000001307 -0.000009476 -0.000025963 -0.000011171 0.000006367 -0.000000805 0.000015653 0.000008955 0.000012329 0.000006214 0.000001949 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7268,-.268,1.6391;.4689,1.128,1.5571;.6504,-.6763,2.9619;-.3252,-.9287,.8803;2.7076,-.585,1.649;-4.3636,1.7353,.0192;1.7232,-1.9376,-3.662;-2.3873,1.7667,-1.0325;2.1308,.1113,-2.0962;-3.1773,1.2231,.9186;2.3631,.3237,-.5876;1.6573,-2.1673,-2.1036;.4573,2.3358,.1539;1.1983,2.0373,-1.1598;-2.2289,.5473,2.8917;-1.8965,-.3921,1.733;-.7662,-.9817,-.8801;-.2602,-1.0539,-2.3438;-.756,2.1326,-1.3316;-1.4361,.6915,-1.8312;1.2915,-3.512,-.2101;1.9498,-2.1374,.0856;1.9905,-.6252,1.0081;-3.4152,1.8099,.1569;2.3402,.797,-1.44;1.4274,-1.5424,-2.8366;.4583,2.5849,-.7868;-2.6143,.1481,2.1037;-1.0267,-.7883,-1.7971;-1.6487,1.6857,-1.7186;1.9081,-2.8678,-.571; Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7268,-.268,1.6391;.4689,1.128,1.5571;.6504,-.6763,2.9619;-.3252,-.9287,.8803;2.7076,-.585,1.649;-4.3636,1.7353,.0192;1.7232,-1.9376,-3.662;-2.3873,1.7667,-1.0326;2.1308,.1113,-2.0962;-3.1773,1.2231,.9186;2.3631,.3237,-.5876;1.6573,-2.1673,-2.1036;.4573,2.3358,.1539;1.1983,2.0373,-1.1598;-2.2289,.5473,2.8917;-1.8965,-.3921,1.733;-.7662,-.9817,-.8801;-.2602,-1.0539,-2.3438;-.756,2.1326,-1.3316;-1.4361,.6915,-1.8312;1.2915,-3.512,-.2101;1.9498,-2.1374,.0856;1.9905,-.6252,1.0081;-3.4152,1.8099,.1569;2.3402,.797,-1.44;1.4274,-1.5424,-2.8366;.4583,2.5849,-.7868;-2.6143,.1481,2.1037;-1.0267,-.7883,-1.7971;-1.6487,1.6857,-1.7186;1.9081,-2.8678,-.571; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF143 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1096.3966534060 31 31 31 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) -0.0338432589 0.000000 1.422046 0.000000 1.386509 2.293921 0.000000 1.455679 2.306222 2.312757 0.000000 2.006038 2.820439 2.442122 3.147577 0.000000 5.705230 5.107507 6.294120 4.913948 7.618558 0.000000 5.646355 6.181414 6.827699 5.083880 5.568254 8.005677 0.000000 4.579866 3.907878 5.581364 3.895651 6.219263 2.239016 6.126330 0.000000 4.008433 4.140318 5.328834 3.996663 3.852834 7.020713 2.610766 4.927981 0.000000 4.240825 3.702871 4.736486 3.572957 6.199601 1.574363 7.415320 2.174128 6.204984 0.000000 2.825878 2.972288 4.065959 3.309120 2.438600 6.899985 3.869801 4.984619 1.541136 5.811533 0.000000 4.298921 5.066760 5.375540 3.790525 4.205865 7.482512 1.576548 5.742996 2.327327 6.633402 3.000317 0.000000 3.009656 1.851379 4.122445 3.434593 3.978717 4.860002 5.867309 3.134140 3.579372 3.877244 2.868842 5.178210 0.000000 3.656596 2.956409 4.965117 3.909005 4.128441 5.693561 4.726163 3.598045 2.335777 4.912147 2.149555 4.333612 1.537557 0.000000 3.312094 3.065348 3.129334 3.138187 5.214929 3.770840 8.046360 4.112358 6.639001 2.291070 5.765560 6.886529 4.231952 5.511856 0.000000 2.627939 2.817235 2.842164 1.866575 4.608943 3.680981 6.678095 3.542577 5.579987 2.216427 4.903282 5.522747 3.933854 4.883525 1.528191 0.000000 3.014019 3.451925 4.106187 1.815487 4.315201 4.596989 3.853547 3.194516 3.326641 3.729594 3.403278 2.962425 3.683931 3.612763 4.324716 2.907490 0.000000 4.177919 4.528681 5.396517 3.227149 4.997066 5.495555 2.540191 3.768204 2.671380 4.933288 3.444446 2.230305 4.271166 3.617281 5.818023 4.442513 1.550400 0.000000 4.097105 3.294476 5.319931 3.801200 5.316551 3.872651 5.305082 1.698327 3.606104 3.428318 3.681627 4.990885 1.928698 1.964168 4.745335 4.131181 3.146858 3.379929 0.000000 4.200172 3.911463 5.403536 3.348293 5.559814 3.617193 4.499458 1.642756 3.623493 3.297884 4.014441 4.220884 3.198245 3.033472 4.791108 3.753666 2.037909 2.166047 1.669964 0.000000 3.776525 5.032896 4.302836 3.236766 3.745597 7.718036 3.818409 6.486553 4.170214 6.608043 4.000507 2.351059 5.918220 5.630821 6.204262 4.865552 3.329522 3.605992 6.108349 5.266661 0.000000 2.720909 3.875715 3.477938 2.695925 2.329922 7.406828 3.759753 5.941579 3.138479 6.186577 2.584815 2.208913 4.716070 4.420873 5.704619 4.533640 3.105578 3.458365 5.249990 4.810501 1.552551 0.000000 1.456940 2.385530 2.369729 2.339046 0.962581 6.850215 4.858375 5.389908 3.193632 5.489173 1.893591 3.488849 3.442119 3.523768 4.767195 3.960934 3.360336 4.060198 4.541291 4.640833 3.210361 1.771804 0.000000 4.865220 4.184609 5.529752 4.191746 6.741676 0.961310 7.418242 1.572647 6.222517 0.990525 6.012600 6.830637 3.907958 4.803090 3.237314 3.104716 3.985635 4.940463 3.064437 3.019945 7.114122 6.660975 5.989655 0.000000 3.635694 3.548845 4.939938 3.932728 3.403978 6.924719 3.577113 4.843123 0.971842 6.015678 0.975286 3.113442 2.907604 1.709096 6.301038 5.425169 3.623131 3.317351 3.373776 3.797974 4.602174 3.330255 2.852823 6.058122 0.000000 4.706022 5.230137 5.914118 4.154943 4.762014 7.241182 0.961724 5.362491 1.943672 6.553851 3.068608 0.990291 4.992424 3.959601 7.109742 5.766563 2.992369 1.824706 4.531854 3.768358 3.285816 3.027638 3.992569 6.606744 2.873372 0.000000 3.754444 2.759725 4.972389 3.967130 4.586988 4.962119 5.506354 2.971066 3.260431 4.240378 2.963226 5.074919 0.973099 0.993273 4.990373 4.556010 3.772088 4.022593 1.405690 2.874782 6.180566 5.028466 3.984262 4.061401 2.676765 4.709068 0.000000 3.398833 3.280998 3.474869 2.810016 5.391385 3.150289 7.510467 3.536596 6.336960 1.696152 5.661141 6.427221 4.245233 5.362444 0.963713 0.971831 3.687115 5.173652 4.380921 4.143301 5.831485 5.488801 4.796129 2.681956 6.125899 6.603018 4.871727 0.000000 3.892617 4.142358 5.047098 2.771267 5.085470 4.560978 3.515772 2.993944 3.296790 4.005726 3.767010 3.033042 3.970898 3.652516 5.021283 3.657215 0.972725 0.978212 2.970095 1.535771 3.912986 3.771473 4.123042 4.034020 3.738541 2.769797 3.821556 4.314327 0.000000 4.553474 3.940187 5.724707 3.916740 5.956061 3.223839 5.317452 1.011265 4.111743 3.083111 4.385104 5.091531 2.892043 2.922591 4.784038 4.036402 2.932092 3.134358 1.070713 1.022909 6.159341 5.551636 5.100969 2.579375 4.096258 4.597071 2.473142 4.231609 2.552221 0.000000 3.610944 4.750473 4.343518 3.294573 3.283182 7.802024 3.233170 6.335785 3.354295 6.694477 3.223894 1.703686 5.450480 4.991095 6.384980 5.090473 3.287061 3.336889 5.716642 5.043853 0.961973 0.983092 2.744040 7.123758 3.791128 2.668507 5.646285 6.058228 3.800087 5.890905 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1669,-1.7518,.4;-.7244,-1.1985,1.36;-.1184,-3.0973,.2245;-.0836,-1.0497,-.8504;1.9002,-2.229,1.29;-4.3727,1.327,-1.1694;3.5472,2.4959,-1.153;-2.4733,1.9484,-.1598;2.3122,1.5875,.9602;-3.4625,.1085,-.7626;1.8944,.2015,1.4889;3.1019,.9836,-1.144;-.891,.4838,2.1149;.2806,1.4794,2.1078;-3.0093,-2.1175,-.465;-1.886,-1.3868,-1.1996;.1692,.6591,-1.4088;1.0875,1.9082,-1.3921;-1.2654,2.0345,1.031;-.9065,2.1856,-.5929;2.878,-1.1277,-2.1539;2.6024,-1.1049,-.6262;1.5605,-1.5092,.7487;-3.7019,1.044,-.5417;1.9136,1.1465,1.7291;2.8399,1.9024,-.8837;-.7095,1.4378,2.1759;-2.8539,-1.4326,-1.125;.1636,1.6229,-1.54;-1.6202,2.4255,.0995;3.1573,-.7085,-1.3343; 0.5212278 0.4142015 0.3255254 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= 394 RedAO= T EigKep= 1.86D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99307955451 -1012.99307955 1 1.009879853342e+03 -4.594655790800e+03 1.475420047756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT85.600S Wed Mar 13 09:51:10 2024 -24.66237 -24.64657 -24.63802 -19.18260 -19.15654 -19.15293 -19.14842 -19.14666 -19.14543 -19.14235 -19.14000 -19.12472 -6.86339 -1.20583 -1.16479 -1.15553 -1.09069 -1.05111 -1.04680 -1.03849 -1.03491 -1.03161 -1.02907 -1.02273 -1.00958 -0.59497 -0.59129 -0.58403 -0.57561 -0.56902 -0.56310 -0.55810 -0.55594 -0.54985 -0.53952 -0.52854 -0.50619 -0.50208 -0.46535 -0.45946 -0.44441 -0.44093 -0.42752 -0.42263 -0.42160 -0.41475 -0.40772 -0.40426 -0.39502 -0.39289 -0.38587 -0.37260 -0.36541 -0.35298 -0.35189 -0.34649 -0.34320 -0.34267 -0.34181 -0.33599 -0.32023 -0.02126 -0.00124 0.01015 0.02143 0.03204 0.04650 0.05965 0.07346 0.07820 0.09361 0.09806 0.10487 0.11299 0.11801 0.12252 0.12612 0.13322 0.13899 0.14248 0.14780 0.15222 0.15602 0.16335 0.16931 0.17846 0.18354 0.18563 0.18900 0.19859 0.20401 0.20699 0.20874 0.21849 0.22263 0.22422 0.22919 0.23240 0.23977 0.24365 0.24610 0.25079 0.25557 0.25813 0.26150 0.26526 0.27334 0.27757 0.28153 0.28863 0.29282 0.30210 0.30452 0.30995 0.32089 0.32544 0.33156 0.33746 0.34379 0.34981 0.35822 0.36683 0.38082 0.39282 0.41157 0.41611 0.42681 0.43865 0.46076 0.46942 0.46993 0.48556 0.48992 0.50255 0.50685 0.51020 0.52515 0.52866 0.53592 0.54033 0.54448 0.55674 0.56485 0.57149 0.57895 0.59162 0.59729 0.60234 0.61422 0.62447 0.63376 0.64712 0.65034 0.65935 0.66359 0.69421 0.76849 0.91235 0.93204 0.94365 0.94621 0.95795 0.96517 0.97281 0.97522 0.98049 0.99358 0.99804 1.00503 1.01339 1.03021 1.03452 1.04158 1.04351 1.05499 1.06182 1.07095 1.08002 1.08604 1.09194 1.09396 1.10994 1.11405 1.13342 1.15384 1.17306 1.20805 1.22075 1.24888 1.25323 1.26716 1.27143 1.28213 1.29688 1.31347 1.31580 1.32116 1.33685 1.34117 1.35206 1.35798 1.36706 1.38228 1.38799 1.39950 1.41094 1.41438 1.41997 1.42810 1.43420 1.43951 1.44958 1.46316 1.47269 1.48667 1.49738 1.51202 1.52933 1.53275 1.54345 1.55851 1.56807 1.57995 1.59923 1.60615 1.61971 1.62434 1.64561 1.65449 1.67422 1.69129 1.69617 1.71882 1.74465 1.74857 1.75351 1.77107 1.78797 1.79708 1.83561 1.84395 1.88272 1.98322 2.00434 2.00605 2.01858 2.04178 2.05294 2.08210 2.10625 2.15041 2.16955 2.18532 2.19643 2.22204 2.23817 2.26085 2.28267 2.30333 2.31324 2.31391 2.33933 2.36294 2.38030 2.40636 2.42922 2.45601 2.47101 2.48805 2.50026 2.55159 2.58940 2.64504 2.66239 2.67287 2.68743 2.69906 2.70686 2.71982 2.75359 2.76364 2.77064 2.79624 2.85326 2.90173 3.05427 3.05654 3.08917 3.09642 3.10233 3.11399 3.12175 3.12728 3.13930 3.14121 3.15293 3.16401 3.16665 3.16819 3.19026 3.20744 3.21647 3.27117 3.28205 3.29316 3.29879 3.30249 3.32850 3.33384 3.34713 3.37240 3.51227 3.53795 3.65870 3.66348 3.67487 3.70198 3.72339 3.73755 3.74665 3.78130 3.80690 3.80868 3.82429 3.82856 3.84451 3.84831 3.87133 3.88182 3.88364 3.89223 3.89436 3.89674 3.90848 3.91004 3.93772 3.94928 3.95037 3.97009 4.09235 4.21190 4.23966 4.35705 4.66193 4.66686 4.94173 4.95838 4.97061 4.98777 4.99258 4.99580 5.04597 5.08668 5.14070 5.31543 5.33861 5.35300 5.37962 5.39953 5.40959 5.44136 5.46823 5.55227 5.60685 5.63003 5.64026 5.64936 5.66086 5.67212 5.73358 5.74369 5.80548 6.33044 6.37541 6.39395 6.43590 6.45030 6.47486 6.59771 6.65348 6.66855 14.55132 49.84858 49.86763 49.87648 49.89683 49.90861 49.91644 49.93232 49.93749 49.95664 66.84249 66.84639 66.85719 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.936241 -0.408118 -0.330157 -0.501034 0.302078 0.291611 0.321250 0.473652 0.347207 0.428830 0.324753 0.406362 0.294068 0.377379 0.271839 0.290672 0.282750 0.371664 0.471012 0.437267 0.267949 0.378045 -0.855531 -0.709435 -0.628746 -0.761372 -0.609551 -0.571157 -0.610058 -0.652875 -0.636596 -0.00000 0.7226 1.3168 -2.9305 3.2930 -65.8413 -83.5914 -85.4568 0.9673 -1.4950 -7.5068 12.4552 -5.2949 -7.1603 0.9673 -1.4950 -7.5068 -39.6415 14.5218 -22.7025 23.7610 24.5498 -39.2606 12.0634 -19.9719 -8.3167 -1.7897 -1819.7385 -1479.6190 -805.7592 60.3257 43.0635 66.1356 -41.6672 -49.1186 -29.7182 -432.9153 -438.4931 -370.4311 -123.4043 -10.7868 -42.3327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-090 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF143 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9930796 RMSD=2.559e-09 Dipole=-0.536282,-0.9120522,-0.74771 Quadrupole=3.9127693,-3.454082,-0.4586873,-6.288813,-0.8035539,6.6162041 PG=C01 [X(B1F3H18O9)] 0 0.7267989879 -0.2680229053 1.639060691 0 0.4688580023 1.1280271942 1.5570583775 0 0.650438877 -0.6762789076 2.961899875 0 -0.3252284892 -0.9286771625 0.8802625301 0 2.7076135967 -0.5849803804 1.6490179541 0 -4.3636278215 1.7353111983 0.0192290563 0 1.7231669908 -1.9376360844 -3.6619739514 0 -2.3872758054 1.7667277033 -1.0325497226 0 2.1308332162 0.1113426184 -2.0962178282 0 -3.1773221535 1.2230919072 0.9186341167 0 2.3631156367 0.323745187 -0.5875660928 0 1.6572695465 -2.1672830125 -2.1036335361 0 0.4572589896 2.3357579546 0.1538995887 0 1.1983211562 2.0373298837 -1.1598158624 0 -2.2289110276 0.5472981141 2.8916576966 0 -1.8965259189 -0.3921058328 1.7330337787 0 -0.7661965128 -0.9816866218 -0.8800580596 0 -0.2602484208 -1.0538624845 -2.3438024018 0 -0.7560036554 2.1325954784 -1.3315616909 0 -1.436075854 0.6915368891 -1.8311929974 0 1.2915218114 -3.5120462073 -0.2101395655 0 1.9497577772 -2.1373960692 0.0856251371 0 1.9905254634 -0.6252475236 1.0081397714 0 -3.4151575165 1.8099054416 0.1569097381 0 2.3402322212 0.7969603682 -1.4400491674 0 1.4273600234 -1.5423688066 -2.8366407408 0 0.4583223154 2.5848937786 -0.7867659846 0 -2.6143080724 0.1481231621 2.1037035177 0 -1.0267021811 -0.7882747275 -1.7970760864 0 -1.6487291734 1.6857410904 -1.7185870034 0 1.9080749907 -2.8678312434 -0.5710301375 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7268,-.268,1.6391;.4689,1.128,1.5571;.6504,-.6763,2.9619;-.3252,-.9287,.8803;2.7076,-.585,1.649;-4.3636,1.7353,.0192;1.7232,-1.9376,-3.662;-2.3873,1.7667,-1.0326;2.1308,.1113,-2.0962;-3.1773,1.2231,.9186;2.3631,.3237,-.5876;1.6573,-2.1673,-2.1036;.4573,2.3358,.1539;1.1983,2.0373,-1.1598;-2.2289,.5473,2.8917;-1.8965,-.3921,1.733;-.7662,-.9817,-.8801;-.2602,-1.0539,-2.3438;-.756,2.1326,-1.3316;-1.4361,.6915,-1.8312;1.2915,-3.512,-.2101;1.9498,-2.1374,.0856;1.9905,-.6252,1.0081;-3.4152,1.8099,.1569;2.3402,.797,-1.44;1.4274,-1.5424,-2.8366;.4583,2.5849,-.7868;-2.6143,.1481,2.1037;-1.0267,-.7883,-1.7971;-1.6487,1.6857,-1.7186;1.9081,-2.8678,-.571; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF143 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1096.3966534060 31 31 31 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) -0.0338432589 0.000000 1.422046 0.000000 1.386509 2.293921 0.000000 1.455679 2.306222 2.312757 0.000000 2.006038 2.820439 2.442122 3.147577 0.000000 5.705230 5.107507 6.294120 4.913948 7.618558 0.000000 5.646355 6.181414 6.827699 5.083880 5.568254 8.005677 0.000000 4.579866 3.907878 5.581364 3.895651 6.219263 2.239016 6.126330 0.000000 4.008433 4.140318 5.328834 3.996663 3.852834 7.020713 2.610766 4.927981 0.000000 4.240825 3.702871 4.736486 3.572957 6.199601 1.574363 7.415320 2.174128 6.204984 0.000000 2.825878 2.972288 4.065959 3.309120 2.438600 6.899985 3.869801 4.984619 1.541136 5.811533 0.000000 4.298921 5.066760 5.375540 3.790525 4.205865 7.482512 1.576548 5.742996 2.327327 6.633402 3.000317 0.000000 3.009656 1.851379 4.122445 3.434593 3.978717 4.860002 5.867309 3.134140 3.579372 3.877244 2.868842 5.178210 0.000000 3.656596 2.956409 4.965117 3.909005 4.128441 5.693561 4.726163 3.598045 2.335777 4.912147 2.149555 4.333612 1.537557 0.000000 3.312094 3.065348 3.129334 3.138187 5.214929 3.770840 8.046360 4.112358 6.639001 2.291070 5.765560 6.886529 4.231952 5.511856 0.000000 2.627939 2.817235 2.842164 1.866575 4.608943 3.680981 6.678095 3.542577 5.579987 2.216427 4.903282 5.522747 3.933854 4.883525 1.528191 0.000000 3.014019 3.451925 4.106187 1.815487 4.315201 4.596989 3.853547 3.194516 3.326641 3.729594 3.403278 2.962425 3.683931 3.612763 4.324716 2.907490 0.000000 4.177919 4.528681 5.396517 3.227149 4.997066 5.495555 2.540191 3.768204 2.671380 4.933288 3.444446 2.230305 4.271166 3.617281 5.818023 4.442513 1.550400 0.000000 4.097105 3.294476 5.319931 3.801200 5.316551 3.872651 5.305082 1.698327 3.606104 3.428318 3.681627 4.990885 1.928698 1.964168 4.745335 4.131181 3.146858 3.379929 0.000000 4.200172 3.911463 5.403536 3.348293 5.559814 3.617193 4.499458 1.642756 3.623493 3.297884 4.014441 4.220884 3.198245 3.033472 4.791108 3.753666 2.037909 2.166047 1.669964 0.000000 3.776525 5.032896 4.302836 3.236766 3.745597 7.718036 3.818409 6.486553 4.170214 6.608043 4.000507 2.351059 5.918220 5.630821 6.204262 4.865552 3.329522 3.605992 6.108349 5.266661 0.000000 2.720909 3.875715 3.477938 2.695925 2.329922 7.406828 3.759753 5.941579 3.138479 6.186577 2.584815 2.208913 4.716070 4.420873 5.704619 4.533640 3.105578 3.458365 5.249990 4.810501 1.552551 0.000000 1.456940 2.385530 2.369729 2.339046 0.962581 6.850215 4.858375 5.389908 3.193632 5.489173 1.893591 3.488849 3.442119 3.523768 4.767195 3.960934 3.360336 4.060198 4.541291 4.640833 3.210361 1.771804 0.000000 4.865220 4.184609 5.529752 4.191746 6.741676 0.961310 7.418242 1.572647 6.222517 0.990525 6.012600 6.830637 3.907958 4.803090 3.237314 3.104716 3.985635 4.940463 3.064437 3.019945 7.114122 6.660975 5.989655 0.000000 3.635694 3.548845 4.939938 3.932728 3.403978 6.924719 3.577113 4.843123 0.971842 6.015678 0.975286 3.113442 2.907604 1.709096 6.301038 5.425169 3.623131 3.317351 3.373776 3.797974 4.602174 3.330255 2.852823 6.058122 0.000000 4.706022 5.230137 5.914118 4.154943 4.762014 7.241182 0.961724 5.362491 1.943672 6.553851 3.068608 0.990291 4.992424 3.959601 7.109742 5.766563 2.992369 1.824706 4.531854 3.768358 3.285816 3.027638 3.992569 6.606744 2.873372 0.000000 3.754444 2.759725 4.972389 3.967130 4.586988 4.962119 5.506354 2.971066 3.260431 4.240378 2.963226 5.074919 0.973099 0.993273 4.990373 4.556010 3.772088 4.022593 1.405690 2.874782 6.180566 5.028466 3.984262 4.061401 2.676765 4.709068 0.000000 3.398833 3.280998 3.474869 2.810016 5.391385 3.150289 7.510467 3.536596 6.336960 1.696152 5.661141 6.427221 4.245233 5.362444 0.963713 0.971831 3.687115 5.173652 4.380921 4.143301 5.831485 5.488801 4.796129 2.681956 6.125899 6.603018 4.871727 0.000000 3.892617 4.142358 5.047098 2.771267 5.085470 4.560978 3.515772 2.993944 3.296790 4.005726 3.767010 3.033042 3.970898 3.652516 5.021283 3.657215 0.972725 0.978212 2.970095 1.535771 3.912986 3.771473 4.123042 4.034020 3.738541 2.769797 3.821556 4.314327 0.000000 4.553474 3.940187 5.724707 3.916740 5.956061 3.223839 5.317452 1.011265 4.111743 3.083111 4.385104 5.091531 2.892043 2.922591 4.784038 4.036402 2.932092 3.134358 1.070713 1.022909 6.159341 5.551636 5.100969 2.579375 4.096258 4.597071 2.473142 4.231609 2.552221 0.000000 3.610944 4.750473 4.343518 3.294573 3.283182 7.802024 3.233170 6.335785 3.354295 6.694477 3.223894 1.703686 5.450480 4.991095 6.384980 5.090473 3.287061 3.336889 5.716642 5.043853 0.961973 0.983092 2.744040 7.123758 3.791128 2.668507 5.646285 6.058228 3.800087 5.890905 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1669,-1.7518,.4;-.7244,-1.1985,1.36;-.1184,-3.0973,.2245;-.0836,-1.0497,-.8504;1.9002,-2.229,1.29;-4.3727,1.327,-1.1694;3.5472,2.4959,-1.153;-2.4733,1.9484,-.1598;2.3122,1.5875,.9602;-3.4625,.1085,-.7626;1.8944,.2015,1.4889;3.1019,.9836,-1.144;-.891,.4838,2.1149;.2806,1.4794,2.1078;-3.0093,-2.1175,-.465;-1.886,-1.3868,-1.1996;.1692,.6591,-1.4088;1.0875,1.9082,-1.3921;-1.2654,2.0345,1.031;-.9065,2.1856,-.5929;2.878,-1.1277,-2.1539;2.6024,-1.1049,-.6262;1.5605,-1.5092,.7487;-3.7019,1.044,-.5417;1.9136,1.1465,1.7291;2.8399,1.9024,-.8837;-.7095,1.4378,2.1759;-2.8539,-1.4326,-1.125;.1636,1.6229,-1.54;-1.6202,2.4255,.0995;3.1573,-.7085,-1.3343; 0.5212278 0.4142015 0.3255254 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= 394 RedAO= T EigKep= 1.86D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99307955451 -1012.99307955 1 1.009879853342e+03 -4.594655790800e+03 1.475420047756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT3694.200S Wed Mar 13 09:59:58 2024 -24.66237 -24.64657 -24.63802 -19.18260 -19.15654 -19.15293 -19.14842 -19.14666 -19.14543 -19.14235 -19.14000 -19.12472 -6.86339 -1.20583 -1.16479 -1.15553 -1.09069 -1.05111 -1.04680 -1.03849 -1.03491 -1.03161 -1.02907 -1.02273 -1.00958 -0.59497 -0.59129 -0.58403 -0.57561 -0.56902 -0.56310 -0.55810 -0.55594 -0.54985 -0.53952 -0.52854 -0.50619 -0.50208 -0.46535 -0.45946 -0.44441 -0.44093 -0.42752 -0.42263 -0.42160 -0.41475 -0.40772 -0.40426 -0.39502 -0.39289 -0.38587 -0.37260 -0.36541 -0.35298 -0.35189 -0.34649 -0.34320 -0.34267 -0.34181 -0.33599 -0.32023 -0.02126 -0.00124 0.01015 0.02143 0.03204 0.04650 0.05965 0.07346 0.07820 0.09361 0.09806 0.10487 0.11299 0.11801 0.12252 0.12612 0.13322 0.13899 0.14248 0.14780 0.15222 0.15602 0.16335 0.16931 0.17846 0.18354 0.18563 0.18900 0.19859 0.20401 0.20699 0.20874 0.21849 0.22263 0.22422 0.22919 0.23240 0.23977 0.24365 0.24610 0.25079 0.25557 0.25813 0.26150 0.26526 0.27334 0.27757 0.28153 0.28863 0.29282 0.30210 0.30452 0.30995 0.32089 0.32544 0.33156 0.33746 0.34379 0.34981 0.35822 0.36683 0.38082 0.39282 0.41157 0.41611 0.42681 0.43865 0.46076 0.46942 0.46993 0.48556 0.48992 0.50255 0.50685 0.51020 0.52515 0.52866 0.53592 0.54033 0.54448 0.55674 0.56485 0.57149 0.57895 0.59162 0.59729 0.60234 0.61422 0.62447 0.63376 0.64712 0.65034 0.65935 0.66359 0.69421 0.76849 0.91235 0.93204 0.94365 0.94621 0.95795 0.96517 0.97281 0.97522 0.98049 0.99358 0.99804 1.00503 1.01339 1.03021 1.03452 1.04158 1.04351 1.05499 1.06182 1.07095 1.08002 1.08604 1.09194 1.09396 1.10994 1.11405 1.13342 1.15384 1.17306 1.20805 1.22075 1.24888 1.25323 1.26716 1.27143 1.28213 1.29688 1.31347 1.31580 1.32116 1.33685 1.34117 1.35206 1.35798 1.36706 1.38228 1.38799 1.39950 1.41094 1.41438 1.41997 1.42810 1.43420 1.43951 1.44958 1.46316 1.47269 1.48667 1.49738 1.51202 1.52933 1.53275 1.54345 1.55851 1.56807 1.57995 1.59923 1.60615 1.61971 1.62434 1.64561 1.65449 1.67422 1.69129 1.69617 1.71882 1.74465 1.74857 1.75351 1.77107 1.78797 1.79708 1.83561 1.84395 1.88272 1.98322 2.00434 2.00605 2.01858 2.04178 2.05294 2.08210 2.10625 2.15041 2.16955 2.18532 2.19643 2.22204 2.23817 2.26085 2.28267 2.30333 2.31324 2.31391 2.33933 2.36294 2.38030 2.40636 2.42922 2.45601 2.47101 2.48805 2.50026 2.55159 2.58940 2.64504 2.66239 2.67287 2.68743 2.69906 2.70686 2.71982 2.75359 2.76364 2.77064 2.79624 2.85326 2.90173 3.05427 3.05654 3.08917 3.09642 3.10233 3.11399 3.12175 3.12728 3.13930 3.14121 3.15293 3.16401 3.16665 3.16819 3.19026 3.20744 3.21647 3.27117 3.28205 3.29316 3.29879 3.30249 3.32850 3.33384 3.34713 3.37240 3.51227 3.53795 3.65870 3.66348 3.67487 3.70198 3.72339 3.73755 3.74665 3.78130 3.80690 3.80868 3.82429 3.82856 3.84451 3.84831 3.87133 3.88182 3.88364 3.89223 3.89436 3.89674 3.90848 3.91004 3.93772 3.94928 3.95037 3.97009 4.09235 4.21190 4.23966 4.35705 4.66193 4.66686 4.94173 4.95838 4.97061 4.98777 4.99258 4.99580 5.04597 5.08668 5.14070 5.31543 5.33861 5.35300 5.37962 5.39953 5.40959 5.44136 5.46823 5.55227 5.60685 5.63003 5.64026 5.64936 5.66086 5.67212 5.73358 5.74369 5.80548 6.33044 6.37541 6.39395 6.43590 6.45030 6.47486 6.59771 6.65348 6.66855 14.55132 49.84858 49.86763 49.87648 49.89683 49.90861 49.91644 49.93232 49.93749 49.95664 66.84249 66.84639 66.85719 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.936241 -0.408118 -0.330157 -0.501034 0.302078 0.291611 0.321250 0.473652 0.347207 0.428830 0.324753 0.406362 0.294068 0.377379 0.271839 0.290672 0.282750 0.371664 0.471012 0.437267 0.267949 0.378045 -0.855531 -0.709435 -0.628746 -0.761372 -0.609551 -0.571157 -0.610058 -0.652875 -0.636596 -0.00000 0.7226 1.3168 -2.9305 3.2930 -65.8413 -83.5914 -85.4568 0.9673 -1.4950 -7.5068 12.4552 -5.2949 -7.1603 0.9673 -1.4950 -7.5068 -39.6415 14.5218 -22.7025 23.7610 24.5498 -39.2606 12.0634 -19.9719 -8.3167 -1.7897 -1819.7385 -1479.6190 -805.7592 60.3257 43.0635 66.1356 -41.6672 -49.1186 -29.7182 -432.9153 -438.4931 -370.4311 -123.4043 -10.7868 -42.3327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-090 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF143 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9930796 RMSD=2.559e-09 Dipole=-0.536282,-0.9120522,-0.74771 Quadrupole=3.9127693,-3.454082,-0.4586873,-6.288813,-0.8035539,6.6162041 PG=C01 [X(B1F3H18O9)] 0 0.7267989879 -0.2680229053 1.639060691 0 0.4688580023 1.1280271942 1.5570583775 0 0.650438877 -0.6762789076 2.961899875 0 -0.3252284892 -0.9286771625 0.8802625301 0 2.7076135967 -0.5849803804 1.6490179541 0 -4.3636278215 1.7353111983 0.0192290563 0 1.7231669908 -1.9376360844 -3.6619739514 0 -2.3872758054 1.7667277033 -1.0325497226 0 2.1308332162 0.1113426184 -2.0962178282 0 -3.1773221535 1.2230919072 0.9186341167 0 2.3631156367 0.323745187 -0.5875660928 0 1.6572695465 -2.1672830125 -2.1036335361 0 0.4572589896 2.3357579546 0.1538995887 0 1.1983211562 2.0373298837 -1.1598158624 0 -2.2289110276 0.5472981141 2.8916576966 0 -1.8965259189 -0.3921058328 1.7330337787 0 -0.7661965128 -0.9816866218 -0.8800580596 0 -0.2602484208 -1.0538624845 -2.3438024018 0 -0.7560036554 2.1325954784 -1.3315616909 0 -1.436075854 0.6915368891 -1.8311929974 0 1.2915218114 -3.5120462073 -0.2101395655 0 1.9497577772 -2.1373960692 0.0856251371 0 1.9905254634 -0.6252475236 1.0081397714 0 -3.4151575165 1.8099054416 0.1569097381 0 2.3402322212 0.7969603682 -1.4400491674 0 1.4273600234 -1.5423688066 -2.8366407408 0 0.4583223154 2.5848937786 -0.7867659846 0 -2.6143080724 0.1481231621 2.1037035177 0 -1.0267021811 -0.7882747275 -1.7970760864 0 -1.6487291734 1.6857410904 -1.7185870034 0 1.9080749907 -2.8678312434 -0.5710301375 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7268,-.268,1.6391;.4689,1.128,1.5571;.6504,-.6763,2.9619;-.3252,-.9287,.8803;2.7076,-.585,1.649;-4.3636,1.7353,.0192;1.7232,-1.9376,-3.662;-2.3873,1.7667,-1.0326;2.1308,.1113,-2.0962;-3.1773,1.2231,.9186;2.3631,.3237,-.5876;1.6573,-2.1673,-2.1036;.4573,2.3358,.1539;1.1983,2.0373,-1.1598;-2.2289,.5473,2.8917;-1.8965,-.3921,1.733;-.7662,-.9817,-.8801;-.2602,-1.0539,-2.3438;-.756,2.1326,-1.3316;-1.4361,.6915,-1.8312;1.2915,-3.512,-.2101;1.9498,-2.1374,.0856;1.9905,-.6252,1.0081;-3.4152,1.8099,.1569;2.3402,.797,-1.44;1.4274,-1.5424,-2.8366;.4583,2.5849,-.7868;-2.6143,.1481,2.1037;-1.0267,-.7883,-1.7971;-1.6487,1.6857,-1.7186;1.9081,-2.8678,-.571; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF143 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1096.3966534060 31 31 31 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) -0.0338432589 0.000000 1.422046 0.000000 1.386509 2.293921 0.000000 1.455679 2.306222 2.312757 0.000000 2.006038 2.820439 2.442122 3.147577 0.000000 5.705230 5.107507 6.294120 4.913948 7.618558 0.000000 5.646355 6.181414 6.827699 5.083880 5.568254 8.005677 0.000000 4.579866 3.907878 5.581364 3.895651 6.219263 2.239016 6.126330 0.000000 4.008433 4.140318 5.328834 3.996663 3.852834 7.020713 2.610766 4.927981 0.000000 4.240825 3.702871 4.736486 3.572957 6.199601 1.574363 7.415320 2.174128 6.204984 0.000000 2.825878 2.972288 4.065959 3.309120 2.438600 6.899985 3.869801 4.984619 1.541136 5.811533 0.000000 4.298921 5.066760 5.375540 3.790525 4.205865 7.482512 1.576548 5.742996 2.327327 6.633402 3.000317 0.000000 3.009656 1.851379 4.122445 3.434593 3.978717 4.860002 5.867309 3.134140 3.579372 3.877244 2.868842 5.178210 0.000000 3.656596 2.956409 4.965117 3.909005 4.128441 5.693561 4.726163 3.598045 2.335777 4.912147 2.149555 4.333612 1.537557 0.000000 3.312094 3.065348 3.129334 3.138187 5.214929 3.770840 8.046360 4.112358 6.639001 2.291070 5.765560 6.886529 4.231952 5.511856 0.000000 2.627939 2.817235 2.842164 1.866575 4.608943 3.680981 6.678095 3.542577 5.579987 2.216427 4.903282 5.522747 3.933854 4.883525 1.528191 0.000000 3.014019 3.451925 4.106187 1.815487 4.315201 4.596989 3.853547 3.194516 3.326641 3.729594 3.403278 2.962425 3.683931 3.612763 4.324716 2.907490 0.000000 4.177919 4.528681 5.396517 3.227149 4.997066 5.495555 2.540191 3.768204 2.671380 4.933288 3.444446 2.230305 4.271166 3.617281 5.818023 4.442513 1.550400 0.000000 4.097105 3.294476 5.319931 3.801200 5.316551 3.872651 5.305082 1.698327 3.606104 3.428318 3.681627 4.990885 1.928698 1.964168 4.745335 4.131181 3.146858 3.379929 0.000000 4.200172 3.911463 5.403536 3.348293 5.559814 3.617193 4.499458 1.642756 3.623493 3.297884 4.014441 4.220884 3.198245 3.033472 4.791108 3.753666 2.037909 2.166047 1.669964 0.000000 3.776525 5.032896 4.302836 3.236766 3.745597 7.718036 3.818409 6.486553 4.170214 6.608043 4.000507 2.351059 5.918220 5.630821 6.204262 4.865552 3.329522 3.605992 6.108349 5.266661 0.000000 2.720909 3.875715 3.477938 2.695925 2.329922 7.406828 3.759753 5.941579 3.138479 6.186577 2.584815 2.208913 4.716070 4.420873 5.704619 4.533640 3.105578 3.458365 5.249990 4.810501 1.552551 0.000000 1.456940 2.385530 2.369729 2.339046 0.962581 6.850215 4.858375 5.389908 3.193632 5.489173 1.893591 3.488849 3.442119 3.523768 4.767195 3.960934 3.360336 4.060198 4.541291 4.640833 3.210361 1.771804 0.000000 4.865220 4.184609 5.529752 4.191746 6.741676 0.961310 7.418242 1.572647 6.222517 0.990525 6.012600 6.830637 3.907958 4.803090 3.237314 3.104716 3.985635 4.940463 3.064437 3.019945 7.114122 6.660975 5.989655 0.000000 3.635694 3.548845 4.939938 3.932728 3.403978 6.924719 3.577113 4.843123 0.971842 6.015678 0.975286 3.113442 2.907604 1.709096 6.301038 5.425169 3.623131 3.317351 3.373776 3.797974 4.602174 3.330255 2.852823 6.058122 0.000000 4.706022 5.230137 5.914118 4.154943 4.762014 7.241182 0.961724 5.362491 1.943672 6.553851 3.068608 0.990291 4.992424 3.959601 7.109742 5.766563 2.992369 1.824706 4.531854 3.768358 3.285816 3.027638 3.992569 6.606744 2.873372 0.000000 3.754444 2.759725 4.972389 3.967130 4.586988 4.962119 5.506354 2.971066 3.260431 4.240378 2.963226 5.074919 0.973099 0.993273 4.990373 4.556010 3.772088 4.022593 1.405690 2.874782 6.180566 5.028466 3.984262 4.061401 2.676765 4.709068 0.000000 3.398833 3.280998 3.474869 2.810016 5.391385 3.150289 7.510467 3.536596 6.336960 1.696152 5.661141 6.427221 4.245233 5.362444 0.963713 0.971831 3.687115 5.173652 4.380921 4.143301 5.831485 5.488801 4.796129 2.681956 6.125899 6.603018 4.871727 0.000000 3.892617 4.142358 5.047098 2.771267 5.085470 4.560978 3.515772 2.993944 3.296790 4.005726 3.767010 3.033042 3.970898 3.652516 5.021283 3.657215 0.972725 0.978212 2.970095 1.535771 3.912986 3.771473 4.123042 4.034020 3.738541 2.769797 3.821556 4.314327 0.000000 4.553474 3.940187 5.724707 3.916740 5.956061 3.223839 5.317452 1.011265 4.111743 3.083111 4.385104 5.091531 2.892043 2.922591 4.784038 4.036402 2.932092 3.134358 1.070713 1.022909 6.159341 5.551636 5.100969 2.579375 4.096258 4.597071 2.473142 4.231609 2.552221 0.000000 3.610944 4.750473 4.343518 3.294573 3.283182 7.802024 3.233170 6.335785 3.354295 6.694477 3.223894 1.703686 5.450480 4.991095 6.384980 5.090473 3.287061 3.336889 5.716642 5.043853 0.961973 0.983092 2.744040 7.123758 3.791128 2.668507 5.646285 6.058228 3.800087 5.890905 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1669,-1.7518,.4;-.7244,-1.1985,1.36;-.1184,-3.0973,.2245;-.0836,-1.0497,-.8504;1.9002,-2.229,1.29;-4.3727,1.327,-1.1694;3.5472,2.4959,-1.153;-2.4733,1.9484,-.1598;2.3122,1.5875,.9602;-3.4625,.1085,-.7626;1.8944,.2015,1.4889;3.1019,.9836,-1.144;-.891,.4838,2.1149;.2806,1.4794,2.1078;-3.0093,-2.1175,-.465;-1.886,-1.3868,-1.1996;.1692,.6591,-1.4088;1.0875,1.9082,-1.3921;-1.2654,2.0345,1.031;-.9065,2.1856,-.5929;2.878,-1.1277,-2.1539;2.6024,-1.1049,-.6262;1.5605,-1.5092,.7487;-3.7019,1.044,-.5417;1.9136,1.1465,1.7291;2.8399,1.9024,-.8837;-.7095,1.4378,2.1759;-2.8539,-1.4326,-1.125;.1636,1.6229,-1.54;-1.6202,2.4255,.0995;3.1573,-.7085,-1.3343; 0.5212278 0.4142015 0.3255254 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= 669 RedAO= T EigKep= 3.90D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00036083456 -1013.04218256176 -0.041821727198 -1013.04238928467 -0.000206722903 -1013.04270220360 -0.000312918939 -1013.04271925926 -0.000017055658 -1013.04272073279 -0.000001473530 -1013.04272085205 -0.000000119254 -1013.04272086818 -0.000000016130 -1013.04272086822 -0.000000000043 -1013.04272086833 -0.000000000113 -1013.04272087 10 1.009728816899e+03 -4.594938872808e+03 1.475804524893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3083.600S Wed Mar 13 10:06:27 2024 -24.65820 -24.64260 -24.63435 -19.18129 -19.15439 -19.15199 -19.14704 -19.14491 -19.14327 -19.14123 -19.13571 -19.12337 -6.85115 -1.19999 -1.15974 -1.15037 -1.08830 -1.04806 -1.04452 -1.03551 -1.03199 -1.02873 -1.02612 -1.01860 -1.00657 -0.59230 -0.58634 -0.58153 -0.57238 -0.56678 -0.55965 -0.55477 -0.55298 -0.54688 -0.53659 -0.52423 -0.50138 -0.49724 -0.46393 -0.45711 -0.44265 -0.43853 -0.42438 -0.42028 -0.42009 -0.41313 -0.40605 -0.40254 -0.39378 -0.39039 -0.38400 -0.37001 -0.36245 -0.35182 -0.35140 -0.34546 -0.34244 -0.34186 -0.34037 -0.33315 -0.31952 -0.02068 -0.00114 0.01035 0.02176 0.03153 0.04607 0.05920 0.07234 0.07751 0.09291 0.09631 0.10417 0.11219 0.11708 0.12135 0.12419 0.13210 0.13784 0.14145 0.14609 0.15082 0.15276 0.16136 0.16785 0.17569 0.17812 0.18189 0.18601 0.19588 0.19986 0.20346 0.20660 0.21440 0.21957 0.22162 0.22267 0.22772 0.23484 0.23735 0.24200 0.24476 0.25189 0.25549 0.25648 0.26152 0.26996 0.27168 0.27685 0.28354 0.28847 0.29420 0.29739 0.30431 0.31245 0.31423 0.32185 0.32425 0.32909 0.34070 0.34843 0.35605 0.36851 0.37739 0.39445 0.40037 0.40440 0.41596 0.42222 0.43682 0.44359 0.45629 0.46704 0.47076 0.47555 0.48051 0.48395 0.49047 0.49887 0.50401 0.51149 0.51555 0.51945 0.52303 0.53635 0.54366 0.54661 0.55054 0.55308 0.56157 0.56719 0.58030 0.58967 0.59267 0.59780 0.60966 0.61798 0.62949 0.64140 0.64622 0.66088 0.66413 0.67620 0.69044 0.69571 0.70514 0.71284 0.72161 0.72469 0.74381 0.76137 0.77157 0.77801 0.78542 0.79054 0.79234 0.80566 0.81622 0.82371 0.82817 0.82888 0.83683 0.85198 0.85810 0.87093 0.87882 0.89099 0.90379 0.90664 0.91650 0.92237 0.92757 0.92934 0.94163 0.94756 0.95668 0.96511 0.96905 0.97411 0.97769 0.99168 0.99577 1.00348 1.00948 1.01520 1.01898 1.02430 1.03388 1.03872 1.04704 1.05353 1.06299 1.06712 1.06801 1.07565 1.08316 1.08709 1.09194 1.10595 1.10812 1.11354 1.11790 1.12219 1.13703 1.13838 1.15028 1.15317 1.15766 1.16174 1.17512 1.17743 1.19508 1.19818 1.20791 1.21914 1.22686 1.23158 1.24920 1.25038 1.25559 1.26153 1.28326 1.28730 1.29794 1.30408 1.31259 1.32102 1.32241 1.32995 1.34396 1.34645 1.36312 1.36955 1.37626 1.38568 1.38791 1.39632 1.40712 1.41526 1.41955 1.43212 1.44142 1.44635 1.44837 1.45993 1.47953 1.48249 1.49597 1.50046 1.51268 1.51629 1.52576 1.53826 1.54143 1.54540 1.55526 1.55720 1.56973 1.58134 1.59358 1.61114 1.62669 1.63606 1.64989 1.65501 1.66255 1.68176 1.68974 1.70851 1.71201 1.71574 1.71980 1.74499 1.75471 1.75996 1.77480 1.78403 1.81930 1.83585 1.84391 1.86118 1.87345 1.88696 1.90166 1.91603 1.94585 1.96754 1.98365 1.99875 2.04265 2.05661 2.06161 2.07021 2.09699 2.15219 2.17158 2.18537 2.19731 2.21169 2.21940 2.23180 2.25247 2.26391 2.27473 2.29176 2.33109 2.33665 2.38827 2.43652 2.53423 2.54935 2.61983 2.66843 2.68994 2.70733 2.71385 2.73537 2.74109 2.74703 2.76412 2.76877 2.78105 2.80565 2.82004 2.83326 2.84785 2.87702 2.89389 2.89920 2.90900 2.95661 2.98018 2.99792 3.05836 3.09251 3.12607 3.13874 3.15929 3.17119 3.18661 3.20245 3.21486 3.23250 3.23796 3.24394 3.26768 3.28373 3.29968 3.31189 3.31686 3.32867 3.33521 3.34126 3.36051 3.36506 3.37121 3.38717 3.39460 3.40967 3.42243 3.42320 3.43594 3.44240 3.44571 3.46404 3.47415 3.47592 3.48079 3.50141 3.50865 3.51688 3.52239 3.53058 3.54759 3.56827 3.58342 3.59024 3.61335 3.61987 3.64989 3.75663 3.77754 3.80146 3.81106 3.82374 3.89590 3.91884 3.95143 3.96862 3.98086 3.99596 4.01258 4.02629 4.03621 4.07150 4.08163 4.09613 4.11507 4.12173 4.12930 4.13778 4.15109 4.17516 4.18160 4.18778 4.20597 4.22050 4.22126 4.28336 4.30033 4.31555 4.32420 4.32985 4.33592 4.35669 4.38300 4.38707 4.41838 4.59060 4.61766 4.62042 4.63242 4.63391 4.65195 4.68394 4.69049 4.70297 4.71289 4.71617 4.72429 4.74408 4.76174 4.76627 4.78395 4.79657 4.81880 4.82253 4.82825 4.84598 4.86372 4.86937 4.88370 4.89127 4.90478 4.90730 4.93263 4.97484 4.98256 4.99245 5.03356 5.04662 5.05106 5.06426 5.08762 5.09603 5.10651 5.11855 5.12069 5.12582 5.13128 5.14330 5.16178 5.16238 5.17170 5.18269 5.19257 5.20152 5.20722 5.22889 5.23657 5.24363 5.24741 5.26113 5.27332 5.28329 5.28443 5.30327 5.30964 5.33068 5.35396 5.37703 5.37878 5.38673 5.39623 5.40103 5.41079 5.42173 5.43430 5.43977 5.44830 5.45580 5.45733 5.47411 5.48747 5.49091 5.49789 5.51099 5.51971 5.52297 5.55026 5.55329 5.56939 5.57764 5.57990 5.58574 5.59115 5.60423 5.61235 5.63056 5.64000 5.67478 5.68796 5.70917 5.72001 5.73085 5.74019 5.75911 5.76693 5.79528 5.80092 5.81430 5.84658 5.84868 5.88129 5.88568 5.91552 5.95736 6.15000 6.46750 6.48788 6.51713 6.53786 6.60518 6.63703 6.65280 6.65834 6.65902 6.66710 6.67491 6.70694 6.72356 6.73516 6.75124 6.77374 6.82360 6.87383 6.90824 6.92670 6.93223 6.94600 6.95113 6.95445 6.97787 6.98654 6.99356 7.00877 7.02059 7.02875 7.03192 7.06261 7.07145 7.07868 7.09955 7.10208 7.12036 7.13510 7.18252 7.23288 7.33536 7.38890 7.40676 7.45217 7.45931 7.66307 8.04518 8.08595 14.33781 14.35279 14.36994 14.37173 14.37717 14.38254 14.39025 14.39290 14.39563 14.40005 14.41130 14.41554 14.42352 14.42496 14.42798 14.42921 14.43245 14.44806 14.45129 14.45340 14.46893 14.47548 14.48008 14.49020 14.50830 14.53254 14.56907 14.64487 14.64669 14.64761 14.65193 14.65355 14.66632 14.67741 14.69217 14.80689 14.87862 14.97672 15.03127 15.03215 15.04786 15.05773 15.05999 15.07552 15.08949 16.02982 19.34790 19.35559 19.37235 19.38320 19.40333 19.41386 19.41736 19.45503 19.46216 19.47863 19.53087 19.57882 19.59279 19.67584 19.70964 49.98714 50.00600 50.01597 50.01859 50.01991 50.05122 50.05738 50.07461 50.17686 67.00173 67.06425 67.09392 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.268066 -0.452554 -0.470733 -0.522145 0.268437 0.242825 0.272549 0.532630 0.319989 0.478088 0.352911 0.439061 0.311310 0.392004 0.249554 0.320844 0.372920 0.365678 0.598856 0.547116 0.231887 0.429072 -0.959223 -0.717475 -0.656372 -0.700333 -0.680061 -0.597775 -0.742276 -0.831221 -0.663629 -0.00000 0.5711 1.5494 -2.7966 3.2477 -65.2124 -82.6724 -84.4482 0.8533 -1.4327 -7.0124 12.2319 -5.2281 -7.0039 0.8533 -1.4327 -7.0124 -39.7576 17.0743 -21.3491 22.3111 24.3156 -38.1699 11.3308 -18.6209 -7.6719 -1.9338 -1807.6023 -1469.1905 -797.6232 56.7019 40.8491 64.1618 -40.5049 -46.6840 -26.0690 -431.0015 -435.3386 -366.2689 -118.0408 -10.3976 -41.0291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-090 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF143 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0427209 RMSD=2.623e-09 Dipole=-0.5703657,-0.8112226,-0.8057663 Quadrupole=3.8367068,-3.2479945,-0.5887122,-6.1733379,-0.8954758,6.281862 PG=C01 [X(B1F3H18O9)] 0 0.7267989879 -0.2680229053 1.639060691 0 0.4688580023 1.1280271942 1.5570583775 0 0.650438877 -0.6762789076 2.961899875 0 -0.3252284892 -0.9286771625 0.8802625301 0 2.7076135967 -0.5849803804 1.6490179541 0 -4.3636278215 1.7353111983 0.0192290563 0 1.7231669908 -1.9376360844 -3.6619739514 0 -2.3872758054 1.7667277033 -1.0325497226 0 2.1308332162 0.1113426184 -2.0962178282 0 -3.1773221535 1.2230919072 0.9186341167 0 2.3631156367 0.323745187 -0.5875660928 0 1.6572695465 -2.1672830125 -2.1036335361 0 0.4572589896 2.3357579546 0.1538995887 0 1.1983211562 2.0373298837 -1.1598158624 0 -2.2289110276 0.5472981141 2.8916576966 0 -1.8965259189 -0.3921058328 1.7330337787 0 -0.7661965128 -0.9816866218 -0.8800580596 0 -0.2602484208 -1.0538624845 -2.3438024018 0 -0.7560036554 2.1325954784 -1.3315616909 0 -1.436075854 0.6915368891 -1.8311929974 0 1.2915218114 -3.5120462073 -0.2101395655 0 1.9497577772 -2.1373960692 0.0856251371 0 1.9905254634 -0.6252475236 1.0081397714 0 -3.4151575165 1.8099054416 0.1569097381 0 2.3402322212 0.7969603682 -1.4400491674 0 1.4273600234 -1.5423688066 -2.8366407408 0 0.4583223154 2.5848937786 -0.7867659846 0 -2.6143080724 0.1481231621 2.1037035177 0 -1.0267021811 -0.7882747275 -1.7970760864 0 -1.6487291734 1.6857410904 -1.7185870034 0 1.9080749907 -2.8678312434 -0.5710301375