Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization basicity/ CONF157 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.89,-.7098,-.8758;-2.8682,-.1903,-.0593;-3.7278,-.5216,-1.306;2.3201,2.3787,.5083;-.2525,-2.6266,.2644;-2.4581,-2.3925,-.0505;-2.2029,-.2321,1.9066;-2.647,.1141,2.6852;1.3741,2.1578,.2758;1.0499,1.3126,.8035;-2.2301,-1.1959,1.977;1.2676,1.9906,-.7569;.5895,-2.1986,.01;1.2736,-2.8718,.0367;3.8468,2.709,.9092;4.5155,2.8555,.2351;-1.9866,-2.8841,.6436;-2.381,-3.7584,.6923;.5831,.1452,1.4803;-.3589,.1537,1.7226;.7289,-.6985,1.0079;-.2633,-.5572,-2.2032;.1488,-1.2219,-1.6314;-1.1861,-.5135,-1.9173;1.1255,1.6296,-2.1168;.7981,2.2848,-2.737;.5804,.797,-2.2266;4.0196,3.3422,1.6109; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228789/Gau-6837.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228789/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF157 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 24 7 9 15 13 17 17 8 11 20 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.968 0.9605 1.9233 2.0066 2.0758 0.9989 1.6126 0.9782 1.7936 0.9726 0.9608 0.9668 1.8929 1.0478 1.0516 1.4279 1.4141 0.9602 1.8071 1.9601 0.9607 0.9609 0.9603 0.9727 0.9779 0.9689 0.9671 1.5957 0.9598 1.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 13 1 2 2 2 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 7 23 23 24 13 1 12 12 26 1 1 1 1 1 1 2 5 6 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 23 24 25 25 25 3 6 24 6 24 24 7 17 17 8 11 20 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 18 18 20 21 21 19 24 27 27 22 22 26 27 27 106.9979 95.8845 111.4826 124.0156 119.2827 96.7557 142.6783 161.8004 149.0253 127.7413 94.5899 102.4747 106.6913 117.0977 103.7467 110.7462 111.0817 109.5686 107.4107 106.6195 104.0222 120.7809 122.1933 93.793 121.0487 119.1314 106.6547 104.2006 122.5832 107.2914 115.3085 115.3152 105.8016 164.9856 105.2091 111.4668 118.0727 158.702 163.601 118.7808 111.8678 108.129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 13 22 9 9 9 13 22 4 10 12 21 27 4 10 12 21 27 15 19 25 19 25 15 19 25 19 25 14 3 1 1 10 14 3 1 1 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.1602 176.9897 166.3376 172.8191 181.0131 178.9956 184.8903 178.7409 178.9616 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 3 6 24 2 3 24 2 3 6 1 1 1 10 10 12 12 17 17 17 13 13 1 1 2 8 11 4 4 12 12 4 4 10 10 5 5 14 14 23 23 5 14 21 10 21 24 27 23 27 23 23 24 24 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 5 5 5 5 5 6 6 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 19 19 22 22 22 22 22 22 22 22 2 2 2 6 6 6 24 24 24 7 7 7 15 15 15 15 13 13 13 17 17 17 17 20 20 20 19 19 19 19 25 25 25 25 19 19 19 19 19 19 23 23 23 20 20 23 23 24 24 25 25 25 25 7 7 7 17 17 17 22 22 22 8 11 20 16 28 16 28 14 21 23 6 18 5 18 19 19 19 20 21 20 21 26 27 26 27 10 20 10 20 10 20 22 22 22 7 7 13 13 1 1 12 26 12 26 145.045 16.7597 -82.8916 -32.967 -148.0615 79.549 67.8204 -166.6668 -31.2454 -142.3696 -27.1231 78.0609 129.8394 -93.7416 8.0619 144.4809 -179.7846 49.4237 -48.9541 42.6981 164.4066 -65.1596 163.4973 -58.0259 157.1492 39.9349 146.3617 -90.5036 -90.9274 32.2074 -99.5446 133.3122 139.4078 12.2645 -139.1544 -15.7067 97.7008 -138.8515 -34.4181 89.0296 66.9177 -171.6381 -41.2624 120.3443 -8.3671 -43.3192 85.7997 14.3656 -110.7205 -53.5152 174.3896 66.3064 -65.7887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 591.7402806522 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 3.00D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 25 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00056 0.00159 0.00239 0.00406 0.00645 0.00689 0.00767 0.00833 0.01089 0.01157 0.01285 0.01389 0.01706 0.01973 0.01999 0.02181 0.02357 0.02742 0.02873 0.03085 0.03402 0.03500 0.03696 0.04100 0.04393 0.04509 0.05054 0.05074 0.05541 0.05995 0.06382 0.06539 0.07017 0.07271 0.07728 0.08048 0.08316 0.08703 0.09745 0.09984 0.10179 0.10562 0.10751 0.11410 0.11767 0.12188 0.12500 0.12909 0.13036 0.13709 0.14463 0.14787 0.15779 0.15895 0.16335 0.17847 0.18457 0.19088 0.37532 0.38980 0.45877 0.47577 0.48174 0.49625 0.49896 0.50551 0.51581 0.52327 0.53575 0.53693 0.55305 0.55323 0.55413 0.55469 0.55539 0.56074 0.57304 -5.13587672e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 1.84124 1.82158 3.60382 3.64798 3.74557 1.88075 3.09017 1.84947 3.48848 1.84716 1.82189 1.84268 3.53320 1.96729 1.96534 2.75892 2.75643 1.82087 3.47962 3.66667 1.81993 1.82046 1.82150 1.84440 1.84822 1.83633 1.83618 3.10760 1.81740 1.88269 1.87380 1.66849 1.95535 2.20602 2.04392 1.68114 2.46656 2.75121 2.51892 2.21273 1.62816 1.77420 1.87036 2.05343 1.85609 1.96445 1.95986 1.91332 1.87371 1.89295 1.82116 2.15485 2.14138 1.53858 2.23496 2.17379 1.87219 1.85962 2.12146 1.87547 2.05876 2.06109 1.83976 2.86614 1.83690 2.00172 2.11197 2.77219 2.90380 2.18801 1.95257 1.90751 3.19630 3.09753 3.02950 2.87965 2.94975 3.15250 3.12296 3.25338 3.09233 3.08849 2.65038 0.36501 -1.36549 -0.56946 -2.60111 1.40209 1.13630 -2.97106 -0.58577 -2.48482 -0.48940 1.38576 1.29525 -1.93955 -0.89899 2.14939 -3.09565 0.82245 -0.79867 0.77874 2.93151 -1.20586 2.77816 -1.07361 2.71437 0.61898 2.41971 -1.63703 -1.66962 0.55682 -1.44469 2.46854 2.67948 0.30952 -2.44455 -0.21208 1.62412 -2.42660 -0.63389 1.59858 1.15944 -2.99437 -0.73575 2.13466 -0.21054 -0.74989 1.61463 0.27579 -2.02780 -1.05944 2.71994 1.10764 -1.39616 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00024 -0.00007 0.00045 -0.00000 0.00006 0.00001 -0.00009 -0.00001 -0.00000 -0.00000 0.00009 -0.00006 0.00004 0.00017 -0.00011 -0.00000 -0.00025 0.00018 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00016 0.00000 0.00003 -0.00004 -0.00010 0.00020 0.00002 -0.00003 -0.00002 -0.00005 0.00023 0.00014 0.00010 0.00008 -0.00013 0.00000 0.00000 -0.00005 -0.00014 -0.00008 -0.00007 0.00000 -0.00014 -0.00000 0.00001 0.00004 0.00008 -0.00002 0.00002 -0.00009 -0.00014 0.00002 -0.00001 0.00008 0.00013 0.00001 -0.00004 -0.00008 -0.00002 -0.00038 -0.00022 0.00039 0.00005 -0.00008 -0.00002 0.00000 0.00004 0.00025 0.00013 0.00013 0.00039 -0.00023 -0.00005 -0.00002 0.00011 0.00014 0.00019 0.00022 -0.00037 -0.00024 -0.00018 0.00137 0.00147 0.00145 -0.00032 -0.00022 -0.00026 0.00161 -0.00006 0.00182 0.00015 -0.00026 -0.00017 -0.00021 -0.00010 -0.00023 0.00027 0.00034 0.00134 0.00134 0.00137 0.00008 0.00032 -0.00028 -0.00004 -0.00061 -0.00058 -0.00032 -0.00029 0.00021 0.00047 0.00039 0.00065 0.00024 0.00050 -0.00028 -0.00025 -0.00015 -0.00111 -0.00139 0.00067 0.00004 -0.00154 -0.00107 0.00004 0.00012 -0.00043 -0.00036 -0.00000 0.00000 0.00006 -0.00007 -0.00004 -0.00000 0.00000 -0.00000 0.00004 -0.00001 0.00000 -0.00000 0.00001 0.00004 -0.00002 -0.00013 0.00009 0.00000 -0.00010 -0.00014 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00018 0.00000 -0.00002 -0.00000 -0.00001 -0.00006 0.00005 0.00001 -0.00001 -0.00001 -0.00005 -0.00006 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00004 0.00003 -0.00004 0.00003 -0.00000 0.00002 0.00006 -0.00000 0.00006 -0.00014 0.00002 0.00004 -0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00011 0.00002 -0.00008 -0.00001 0.00018 0.00000 -0.00000 0.00008 -0.00004 -0.00015 -0.00003 -0.00004 -0.00000 -0.00009 0.00001 -0.00005 -0.00025 0.00018 0.00005 0.00006 0.00000 0.00014 0.00008 0.00010 -0.00001 -0.00002 -0.00008 0.00015 0.00010 0.00017 -0.00003 -0.00006 -0.00003 -0.00034 0.00045 -0.00030 0.00048 -0.00003 -0.00005 0.00008 0.00003 0.00006 -0.00004 -0.00008 0.00002 0.00001 -0.00002 -0.00026 -0.00010 -0.00020 -0.00005 -0.00026 0.00010 -0.00027 0.00008 0.00002 0.00009 -0.00003 0.00005 0.00004 0.00012 -0.00006 0.00003 -0.00005 0.00001 -0.00016 0.00004 0.00019 -0.00013 -0.00039 -0.00007 0.00021 0.00009 0.00037 -0.00001 0.00000 0.00030 -0.00014 0.00041 -0.00000 0.00006 0.00000 -0.00005 -0.00001 -0.00000 -0.00000 0.00010 -0.00002 0.00002 0.00005 -0.00002 -0.00000 -0.00035 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00011 0.00013 0.00007 -0.00002 -0.00003 -0.00006 0.00017 0.00008 0.00012 0.00005 -0.00017 -0.00001 0.00001 -0.00000 -0.00011 -0.00012 -0.00005 0.00000 -0.00012 0.00006 0.00001 0.00010 -0.00006 -0.00001 0.00005 -0.00009 -0.00012 0.00005 -0.00001 0.00007 0.00025 0.00003 -0.00013 -0.00010 0.00016 -0.00038 -0.00022 0.00047 0.00001 -0.00022 -0.00005 -0.00003 0.00004 0.00016 0.00014 0.00008 0.00014 -0.00005 -0.00000 0.00004 0.00012 0.00028 0.00027 0.00032 -0.00038 -0.00026 -0.00026 0.00152 0.00157 0.00162 -0.00035 -0.00028 -0.00029 0.00127 0.00039 0.00152 0.00064 -0.00030 -0.00022 -0.00013 -0.00007 -0.00016 0.00022 0.00026 0.00136 0.00135 0.00136 -0.00018 0.00022 -0.00048 -0.00008 -0.00086 -0.00048 -0.00060 -0.00022 0.00022 0.00056 0.00036 0.00070 0.00027 0.00061 -0.00035 -0.00022 -0.00021 -0.00110 -0.00155 0.00071 0.00023 -0.00166 -0.00146 -0.00003 0.00033 -0.00034 0.00001 1.84123 1.82158 3.60412 3.64784 3.74598 1.88075 3.09023 1.84947 3.48843 1.84714 1.82189 1.84267 3.53330 1.96727 1.96536 2.75896 2.75641 1.82087 3.47927 3.66671 1.81994 1.82047 1.82150 1.84439 1.84824 1.83633 1.83619 3.10761 1.81740 1.88269 1.87376 1.66838 1.95549 2.20609 2.04390 1.68111 2.46650 2.75138 2.51900 2.21286 1.62820 1.77404 1.87035 2.05344 1.85609 1.96433 1.95975 1.91328 1.87371 1.89283 1.82122 2.15486 2.14148 1.53851 2.23495 2.17384 1.87210 1.85950 2.12150 1.87546 2.05883 2.06134 1.83979 2.86601 1.83680 2.00188 2.11159 2.77197 2.90427 2.18802 1.95235 1.90746 3.19626 3.09757 3.02966 2.87979 2.94983 3.15264 3.12291 3.25338 3.09236 3.08861 2.65066 0.36528 -1.36517 -0.56984 -2.60137 1.40182 1.13782 -2.96949 -0.58415 -2.48517 -0.48968 1.38547 1.29652 -1.93916 -0.89748 2.15003 -3.09595 0.82223 -0.79880 0.77867 2.93134 -1.20564 2.77842 -1.07225 2.71572 0.62034 2.41954 -1.63681 -1.67010 0.55674 -1.44555 2.46806 2.67888 0.30930 -2.44433 -0.21152 1.62448 -2.42590 -0.63361 1.59919 1.15909 -2.99459 -0.73595 2.13356 -0.21209 -0.74918 1.61486 0.27413 -2.02925 -1.05947 2.72026 1.10730 -1.39615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001741 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.514830e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 24 7 9 15 13 17 17 8 11 20 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9743 0.9639 1.9071 1.9304 1.9821 0.9953 1.6352 0.9787 1.846 0.9775 0.9641 0.9751 1.8697 1.041 1.04 1.46 1.4586 0.9636 1.8413 1.9403 0.9631 0.9633 0.9639 0.976 0.978 0.9717 0.9717 1.6445 0.9617 0.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 13 1 2 2 2 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 7 23 23 24 13 1 12 12 26 1 1 1 1 1 1 2 5 6 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 23 24 25 25 25 3 6 24 6 24 24 7 17 17 8 11 20 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 18 18 20 21 21 19 24 27 27 22 22 26 27 27 107.3606 95.5972 112.0334 126.3957 117.1079 96.3222 141.3235 157.6326 144.3236 126.7803 93.2865 101.6544 107.1637 117.6528 106.3461 112.5545 112.292 109.6253 107.3555 108.4582 104.3449 123.4641 122.6919 88.1539 128.0536 124.5488 107.2688 106.5484 121.5506 107.4565 117.9582 118.092 105.4103 164.2175 105.2464 114.6902 121.0072 158.8349 166.3752 125.3635 111.874 109.2924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 13 22 9 9 9 13 4 10 12 21 27 4 10 12 21 15 19 25 19 25 15 19 25 19 14 3 1 1 10 14 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.1344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.4755 173.5776 164.9916 169.0083 180.625 178.9325 186.4048 177.1772 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 3 6 24 2 3 24 2 3 6 1 1 1 10 10 12 12 17 17 17 13 13 1 1 2 8 11 4 4 12 12 4 4 10 10 5 5 14 14 23 23 5 14 21 10 21 24 27 23 27 23 23 24 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 5 5 5 5 5 6 6 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 19 19 22 22 22 22 22 22 22 2 2 2 6 6 6 24 24 24 7 7 7 15 15 15 15 13 13 13 17 17 17 17 20 20 20 19 19 19 19 25 25 25 25 19 19 19 19 19 19 23 23 23 20 20 23 23 24 24 25 25 25 7 7 7 17 17 17 22 22 22 8 11 20 16 28 16 28 14 21 23 6 18 5 18 19 19 19 20 21 20 21 26 27 26 27 10 20 10 20 10 20 22 22 22 7 7 13 13 1 1 12 26 12 151.8554 20.9134 -78.237 -32.6276 -149.0323 80.3336 65.1053 -170.2291 -33.5622 -142.3697 -28.0404 79.398 74.2124 -111.1281 -51.5086 123.151 -177.3676 47.1229 -45.7605 44.6183 167.9629 -69.0907 159.1769 -61.5136 155.5221 35.4648 138.6393 -93.7947 -95.6623 31.9036 -82.7746 141.4368 153.5227 17.7341 -140.0625 -12.1515 93.0552 -139.0337 -36.319 91.592 66.431 -171.5649 -42.1551 122.3073 -12.0629 -42.9655 92.5117 15.8019 -116.1842 -60.7016 155.8409 63.4633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0237305176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.89,-.7098,-.8758;-2.8682,-.1903,-.0593;-3.7278,-.5216,-1.306;2.3201,2.3787,.5083;-.2525,-2.6266,.2644;-2.4581,-2.3925,-.0505;-2.203,-.2321,1.9066;-2.647,.1141,2.6852;1.3741,2.1578,.2758;1.0499,1.3126,.8035;-2.2301,-1.1959,1.977;1.2676,1.9906,-.7569;.5895,-2.1986,.01;1.2736,-2.8718,.0367;3.8468,2.7089,.9092;4.5155,2.8555,.2351;-1.9866,-2.8841,.6436;-2.381,-3.7583,.6923;.5831,.1452,1.4803;-.3589,.1537,1.7226;.7289,-.6985,1.0079;-.2633,-.5572,-2.2032;.1488,-1.2219,-1.6314;-1.1861,-.5135,-1.9173;1.1255,1.6296,-2.1168;.7981,2.2848,-2.737;.5804,.797,-2.2266;4.0196,3.3422,1.6109; 0.000000 0.967990 0.000000 0.960467 1.550188 0.000000 6.212774 5.817174 6.948430 0.000000 3.454061 3.589166 4.356027 5.632996 0.000000 1.923315 2.240065 2.586202 6.775508 2.240256 0.000000 2.905454 2.075775 3.567855 5.406391 3.497801 2.926183 0.000000 3.663102 2.770148 4.183524 5.876965 4.370912 3.715173 0.960844 0.000000 5.266038 4.860300 5.975880 0.998851 5.053355 5.957968 4.600675 5.113787 0.000000 4.736264 4.284173 5.535417 1.684338 4.183806 5.173310 3.766160 4.317886 1.047778 0.000000 2.968142 2.358958 3.670900 5.969814 2.981682 2.365229 0.966777 1.546441 5.208779 4.292792 0.000000 4.958923 4.727266 5.618432 1.690884 4.967095 5.795769 4.907010 5.540097 1.051556 1.715129 5.464536 0.000000 3.886870 3.999175 4.814898 4.918774 0.978239 3.054394 3.906639 4.793711 4.434403 3.629023 3.581103 4.312380 0.000000 4.779368 4.934992 5.686870 5.374505 1.562393 3.763413 4.748825 5.594757 5.036281 4.259981 4.341586 4.926709 0.960208 0.000000 7.762558 7.377936 8.527514 1.612645 6.759299 8.166854 6.800276 7.214999 2.611336 3.127865 7.301811 3.153442 5.958361 6.207051 0.000000 8.293698 7.992583 9.040580 2.263119 7.265531 8.732347 7.580501 8.050990 3.218166 3.835840 8.059177 3.504428 6.403697 6.584156 0.960705 0.000000 2.802243 2.920293 3.523388 6.801672 1.793608 0.972554 2.945389 3.686944 6.070445 5.182499 2.165002 6.026067 2.739998 3.316220 8.085858 8.682547 0.000000 3.465796 3.678755 4.035252 7.732853 2.448331 1.556676 3.733725 4.363268 7.019597 6.123552 2.870399 6.961470 3.423784 3.817325 8.980989 9.566244 0.960303 0.000000 4.283007 3.793939 5.176109 2.991715 3.140004 4.246439 2.843590 3.447581 2.475273 1.427888 3.155816 2.979753 2.766800 3.415192 4.189355 4.935561 4.059575 4.964324 0.000000 3.728678 3.096691 4.580131 3.688063 3.141311 3.746144 1.892919 2.482604 3.018710 2.042664 2.321107 3.488122 3.060346 3.829039 4.987850 5.768152 3.611382 4.522683 0.972692 0.000000 4.079777 3.786299 5.024727 3.500033 2.287725 3.761267 3.101769 3.856173 3.018334 2.046760 3.153128 3.261207 1.807076 2.442026 4.619667 5.250310 3.504812 4.374244 0.977881 1.555765 0.000000 2.946947 3.393552 3.578973 4.758743 3.220569 3.580467 4.556123 5.479862 4.024647 3.776343 4.663689 3.305530 2.884418 3.568878 6.103095 6.358371 4.060630 4.807907 3.844254 3.990771 3.363904 0.000000 3.172901 3.554974 3.952802 4.717732 2.393374 3.265803 4.362063 5.313561 4.069533 3.628247 4.322011 3.512329 1.960124 2.601845 5.965003 6.259149 3.535281 4.269969 3.426408 3.660469 2.752498 0.968917 0.000000 2.006557 2.527035 2.614203 5.151870 3.177524 2.938262 3.966743 4.869368 4.301199 3.966983 4.089082 3.692915 3.115542 3.928068 6.610859 6.963574 3.580312 4.332020 3.886867 3.791818 3.501179 0.967056 1.538060 0.000000 4.810004 4.847082 5.370254 2.979814 5.067958 5.769634 5.543601 6.291807 2.462780 2.938357 6.000149 1.414145 4.411930 4.992179 4.210358 4.304245 6.138248 7.015400 3.928951 4.372864 3.916716 2.591936 3.052970 3.158503 0.000000 5.102310 5.170884 5.514368 3.585746 5.851069 6.300625 6.074900 6.780950 3.070062 3.680194 6.596008 2.056229 5.262190 5.874578 4.771740 4.793589 6.775058 7.641136 4.733967 5.076245 4.788479 3.080356 3.733837 3.527032 0.959827 0.000000 4.017290 4.191032 4.598644 3.606608 4.315121 4.913368 5.088154 5.916759 2.956951 3.109239 5.435123 2.014130 3.738440 4.366140 4.915040 5.077590 5.327138 6.167758 3.763779 4.109972 3.566572 1.595723 2.148669 2.221243 1.001136 1.587933 0.000000 8.387168 7.918958 9.135692 2.243347 7.462667 8.809579 7.182195 7.484567 3.191261 3.686560 7.732271 3.873902 6.710375 6.973765 0.960879 1.541227 8.705053 9.603660 4.695529 5.417644 5.245930 6.935171 6.806400 7.376635 5.020434 5.513696 5.747374 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6464,1.0345,-1.2513;2.3059,.2469,-1.6995;3.1567,1.5274,-1.8987;-3.3023,-.5187,-.3574;1.8944,-.374,1.8115;3.419,.0951,.2386;1.8558,-1.7573,-1.4009;1.982,-2.4861,-2.0142;-2.4419,-.2375,-.7797;-1.6398,-.787,-.3893;2.5014,-1.8767,-.6912;-2.2681,.7897,-.6362;.9718,-.1523,2.0494;.8866,-.2589,2.9999;-4.6735,-.9996,.3419;-5.2882,-.3635,.7167;3.3884,-.6532,.8591;4.2555,-.7224,1.2658;-.5181,-1.493,.142;.1979,-1.673,-.4912;-.0903,-1.0764,.9164;.5258,2.1952,.4339;.6506,1.5635,1.1579;1.2051,1.9724,-.2173;-1.9468,2.1349,-.3414;-2.1308,2.8089,-.9996;-.9942,2.2356,-.0504;-5.2045,-1.6765,-.086; 1.0125911 0.4197634 0.3774557 -19.28633 -19.28359 -19.28119 -19.28020 -19.27757 -19.26868 -19.25704 -19.25591 -19.24243 -1.19686 -1.17896 -1.17056 -1.16938 -1.16581 -1.15730 -1.15144 -1.14153 -1.12875 -0.70848 -0.70751 -0.70073 -0.69123 -0.68876 -0.68631 -0.67918 -0.67507 -0.67178 -0.65540 -0.58280 -0.57162 -0.56065 -0.54738 -0.54335 -0.54184 -0.51829 -0.50966 -0.49428 -0.48260 -0.47571 -0.47364 -0.47216 -0.46354 -0.46066 -0.45605 -0.43869 -0.13316 -0.10672 -0.09007 -0.08585 -0.08109 -0.06423 -0.03442 -0.02432 -0.01995 -0.01818 -0.01156 -0.00765 -0.00216 0.00704 0.01822 0.02398 0.02418 0.03426 0.03605 0.04239 0.04968 0.05532 0.06286 0.06482 0.07501 0.07913 0.08237 0.09483 0.10170 0.10374 0.11091 0.11350 0.11909 0.12219 0.13305 0.13675 0.13917 0.14283 0.15240 0.15348 0.15916 0.16872 0.17803 0.18656 0.19847 0.20438 0.21160 0.22179 0.23490 0.25107 0.27624 0.29506 0.30572 0.32740 0.35764 0.35856 0.37985 0.38354 0.38850 0.39254 0.39388 0.40863 0.41727 0.42248 0.44568 0.45026 0.46147 0.47571 0.49001 0.50729 0.52116 0.52575 0.53211 0.54690 0.77538 0.77741 0.79572 0.81004 0.82247 0.82590 0.83732 0.84283 0.84842 0.85981 0.87002 0.87128 0.87465 0.88375 0.89855 0.90987 0.92050 0.92496 0.93612 0.94013 0.94346 0.95317 0.95610 0.96350 0.96985 0.98381 0.98798 1.08846 1.09194 1.11409 1.12282 1.12383 1.13193 1.14062 1.14919 1.16468 1.17266 1.19317 1.19960 1.22209 1.22939 1.23684 1.25202 1.27125 1.28013 1.29521 1.29689 1.31106 1.32832 1.34900 1.36217 1.38124 1.40313 1.41686 1.43677 1.45022 1.46590 1.48155 1.49098 1.51248 1.52292 1.53235 1.54933 1.56571 1.59693 1.60877 1.63561 1.64645 1.67255 1.72715 1.73477 1.79000 1.82223 1.84185 1.86161 1.87687 1.89580 1.90253 1.91386 1.94603 1.97733 2.00051 2.02531 2.05015 2.08934 2.09336 2.10270 2.11716 2.16045 2.17819 2.19773 2.22719 2.24639 2.28748 2.35335 2.35842 2.37923 2.39111 2.41056 2.42829 2.45684 2.47287 2.49872 2.52092 2.55458 2.58519 2.61344 2.62417 2.64689 2.66044 2.68810 2.72117 2.93010 2.93872 2.94441 2.96048 2.98509 2.99678 3.00325 3.01017 3.01224 3.01329 3.01978 3.02259 3.04473 3.07379 3.11442 3.14456 3.14795 3.15868 3.16144 3.16360 3.18157 3.19426 3.20093 3.20846 3.22211 3.25432 3.50297 3.53439 3.54451 3.55747 3.56556 3.56985 3.58973 3.60272 3.65476 3.71122 3.71935 3.74169 3.75062 3.76273 3.77151 3.80092 3.80832 3.81638 3.83539 4.80537 4.83404 4.84271 4.84820 4.87814 4.88932 4.89474 4.90089 4.94755 5.17301 5.20825 5.22579 5.25213 5.27443 5.30133 5.33120 5.36342 5.48096 5.48650 5.49585 5.51102 5.53788 5.57149 5.58903 5.61478 5.70144 5.78677 49.71280 49.74112 49.74912 49.75582 49.76371 49.77708 49.78649 49.80486 49.81626 1-A. 0.5993 -1.7212 -1.4601 2.3353 17.9377 -46.8774 -39.7094 -1.4637 -1.6860 -2.7094 40.8207 -23.9944 -16.8264 -1.4637 -1.6860 -2.7094 -130.1982 -12.2669 16.4713 -1.6237 -42.0988 0.4195 38.3831 -3.8643 -42.4500 -1.9282 -326.2800 -659.5538 -290.8308 206.2327 -16.7819 -58.0976 -8.0471 -16.5729 -8.1566 -328.8702 -341.5848 -142.9113 -23.3431 -11.3815 -24.6330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9004,-.6357,-.7769;-2.8518,-.1672,.076;-3.7077,-.3475,-1.2178;2.3143,2.4631,.4898;-.2886,-2.7395,.2396;-2.5614,-2.3688,-.0567;-2.1282,-.3644,1.9107;-2.549,-.0815,2.7307;1.4026,2.1747,.2137;1.0855,1.3192,.715;-2.1742,-1.338,1.8847;1.3303,2.025,-.813;.5522,-2.318,-.0313;1.2236,-3.0086,-.0604;3.7798,3.0212,.9534;4.6464,2.6538,.75;-2.0861,-2.8589,.6428;-2.524,-3.7112,.7472;.5997,.1052,1.3643;-.3308,.0844,1.6581;.749,-.7497,.9132;-.3407,-.5459,-2.1021;.0777,-1.2516,-1.5813;-1.2544,-.4948,-1.7755;1.1752,1.5992,-2.1994;1.0338,2.1849,-2.9491;.5725,.81,-2.2802;3.9233,3.8384,1.4428; 0.000000 0.974342 0.000000 0.963937 1.561730 0.000000 6.196802 5.811891 6.861422 0.000000 3.504395 3.635011 4.419974 5.822726 0.000000 1.907058 2.224561 2.597607 6.886075 2.321886 0.000000 2.809500 1.982071 3.504675 5.454268 3.437693 2.841867 0.000000 3.568476 2.673279 4.123594 5.928586 4.287163 3.605783 0.964103 0.000000 5.234114 4.858355 5.875850 0.995252 5.197092 6.035706 4.668344 5.200122 0.000000 4.683490 4.256766 5.430292 1.693848 4.311228 5.243722 3.819942 4.385743 1.041046 0.000000 2.846825 2.258546 3.599709 6.044911 2.868057 2.231892 0.975103 1.560504 5.284444 4.365186 0.000000 4.997941 4.804756 5.583304 1.690391 5.140873 5.917941 5.008826 5.660710 1.040015 1.700793 5.555944 0.000000 3.912342 4.027955 4.841212 5.122088 0.978696 3.114112 3.843485 4.716765 4.579062 3.751089 3.473381 4.480873 0.000000 4.811534 4.969936 5.721731 5.606404 1.564900 3.838669 4.702242 5.530826 5.193602 4.398839 4.256602 5.090635 0.963563 0.000000 7.809721 7.410340 8.492563 1.635246 7.088421 8.383457 6.876192 7.269006 2.629545 3.195710 7.437729 3.180023 6.316172 6.627214 0.000000 8.372997 8.039620 9.092341 2.354355 7.328136 8.822112 7.506778 7.948526 3.322555 3.802951 7.983937 3.719560 6.487839 6.665958 0.963064 0.000000 2.760584 2.855245 3.521131 6.907239 1.846023 0.977473 2.798582 3.505383 6.139376 5.245985 1.965460 6.135350 2.776180 3.386798 8.311407 8.702144 0.000000 3.452944 3.621795 4.071467 7.848362 2.489781 1.565190 3.565304 4.136339 7.095518 6.191447 2.654767 7.084695 3.465506 3.897430 9.225196 9.587877 0.963894 0.000000 4.169494 3.694158 5.042407 3.043746 3.185260 4.258231 2.821421 3.437479 2.500322 1.459957 3.169910 2.993323 2.796751 3.480566 4.334120 4.821684 4.064442 4.970190 0.000000 3.612556 2.986898 4.456503 3.744297 3.160344 3.732841 1.869687 2.469497 3.075809 2.102421 2.339392 3.554046 3.066768 3.864636 5.100796 5.674444 3.574147 4.477252 0.976013 0.000000 4.023421 3.742462 4.956337 3.598809 2.342968 3.810677 3.069480 3.824477 3.077116 2.105419 3.136104 3.319105 1.841335 2.505125 4.838020 5.176871 3.543949 4.417072 0.978038 1.554502 0.000000 2.883850 3.345662 3.486867 4.777144 3.209045 3.526732 4.396699 5.333724 3.975399 3.667250 4.459099 3.326199 2.868052 3.560889 6.248082 6.575995 3.991268 4.785827 3.650256 3.812663 3.212660 0.000000 3.145769 3.536216 3.908858 4.805269 2.379844 3.246144 4.224626 5.182891 4.088615 3.591306 4.134198 3.590992 1.940318 2.590932 6.195672 6.446678 3.494528 4.270881 3.284800 3.527787 2.631570 0.971742 0.000000 1.930429 2.467210 2.520229 5.159024 3.167338 2.859059 3.790588 4.706652 4.259369 3.868816 3.867003 3.735746 3.103218 3.924375 6.719444 7.149150 3.482591 4.280315 3.695366 3.602439 3.362672 0.971666 1.544350 0.000000 4.860981 4.951215 5.347474 3.045628 5.188063 5.856465 5.626838 6.403182 2.491183 2.929226 6.043661 1.458640 4.520404 5.080351 4.329709 4.675556 6.211961 7.111048 3.906892 4.409455 3.922735 2.628511 3.116700 3.235302 0.000000 5.305936 5.457291 5.647341 3.680027 6.013835 6.482859 6.333631 7.087553 3.184174 3.765291 6.787328 2.162484 5.387210 5.945835 4.844449 5.191669 6.933604 7.815666 4.808235 5.244084 4.859057 3.172432 3.820307 3.714024 0.961726 0.000000 4.051104 4.269976 4.559459 3.665945 4.437315 4.986969 5.122175 5.970579 2.961535 3.081139 5.431814 2.050128 3.852610 4.464638 5.062777 5.401661 5.391879 6.260564 3.712131 4.105177 3.558330 1.644470 2.232392 2.301021 0.996275 1.597060 0.000000 8.456282 7.988459 9.101249 2.321381 7.902929 9.101082 7.382612 7.675625 3.260787 3.863866 8.010678 3.886021 7.172137 7.511985 0.963347 1.551243 9.033645 9.952289 4.998969 5.677750 5.604238 7.069014 7.059905 7.479459 5.082572 5.511068 5.853197 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.566,.9479,-1.3795;2.236,.1143,-1.761;2.9663,1.4535,-2.0959;-3.3587,-.5312,-.3257;2.0418,-.329,1.8416;3.4831,.1339,.081;1.8673,-1.7713,-1.274;2.0103,-2.5486,-1.8261;-2.4929,-.2073,-.6944;-1.6758,-.7222,-.3057;2.5496,-1.7835,-.5775;-2.3613,.8146,-.5528;1.1284,-.0971,2.1059;1.0872,-.1422,3.0675;-4.8131,-1.0674,.1952;-5.2189,-.938,1.059;3.4702,-.616,.708;4.3666,-.7271,1.0443;-.491,-1.3886,.2268;.2229,-1.6203,-.3971;-.0426,-.9852,.9967;.5692,2.102,.3518;.7385,1.525,1.1151;1.2233,1.8395,-.317;-1.992,2.189,-.2331;-2.2929,2.9706,-.7059;-1.0187,2.2762,-.0388;-5.4539,-1.5302,-.3554; 1.0398425 0.4072561 0.3682938 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 3.48D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 2.35784393e-01 -6.77191197e-01 -5.74447009e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.004823148 -0.003296322 -0.000775896 -0.000281833 0.002533072 0.004178169 -0.002987006 0.000790635 -0.001934297 -0.001422465 -0.000161478 -0.000245107 -0.001671845 -0.002410678 0.001008616 -0.002593275 0.001591708 -0.002955334 0.002543120 0.001475799 -0.004747798 -0.001816695 0.001545628 0.002672170 0.000896254 0.000312312 0.000945602 0.000617836 0.001887200 -0.001029256 -0.000502999 -0.005163534 0.000080264 0.000442712 0.000417512 0.002013733 -0.000188379 0.004207276 -0.001369326 0.002450316 -0.002536251 -0.000046258 -0.001958415 -0.000912468 -0.000294076 0.002940273 0.000001617 -0.002051571 0.002626113 0.003935785 0.002186259 -0.001274505 -0.003132130 0.000654589 0.000385756 0.000241695 0.000724453 -0.002560569 -0.000408585 0.001069612 0.000158373 -0.002022287 -0.000603618 0.001153326 0.000904556 -0.001477130 0.001157155 -0.003025042 0.002244278 -0.004124815 -0.000647418 0.001207942 0.000449616 -0.000035498 -0.000540994 -0.000181195 0.001789756 -0.002784427 -0.000191683 0.000267791 -0.000897320 0.001111680 0.001849349 0.002766721 0.005163534 0.002038574 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659594610144 -688.659595421619 -0.000000811475 -688.659595422406 -0.000000000786 -688.659595431458 -0.000000009052 -688.659595431785 -0.000000000328 -688.659595431817 -0.000000000031 -688.659595432 6 6.864516663922e+02 -2.798724385641e+03 8.324209135841e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9512.700S Tue Aug 1 12:13:04 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.655688 0.332208 0.319643 0.484244 0.378673 0.337982 -0.643710 0.325724 -0.693887 0.505810 0.319237 0.492081 -0.717603 0.319124 -0.597632 0.307260 -0.656631 0.340260 -0.672807 0.369833 0.383334 -0.632149 0.330987 0.355932 -0.713979 0.308748 0.462606 0.310401 1.00000 -19.29632 -19.27999 -19.27984 -19.27931 -19.27706 -19.26850 -19.25426 -19.25173 -19.23363 -1.20248 -1.17744 -1.16732 -1.16381 -1.16151 -1.15579 -1.14388 -1.13831 -1.11981 -0.71713 -0.70864 -0.70449 -0.69022 -0.68516 -0.68139 -0.67799 -0.67023 -0.66737 -0.64740 -0.57974 -0.56960 -0.55788 -0.54716 -0.54159 -0.53873 -0.51649 -0.50968 -0.49428 -0.48149 -0.47247 -0.47169 -0.46835 -0.46169 -0.45675 -0.45203 -0.43088 -0.13036 -0.10628 -0.08873 -0.08243 -0.07975 -0.06408 -0.03445 -0.02312 -0.01887 -0.01369 -0.00930 -0.00440 -0.00048 0.00464 0.01719 0.02467 0.02482 0.03673 0.04138 0.04319 0.04994 0.05485 0.06244 0.06731 0.07601 0.07703 0.08499 0.09840 0.09943 0.10676 0.11272 0.11648 0.11827 0.12876 0.13016 0.13653 0.13966 0.14295 0.14784 0.15480 0.15735 0.16595 0.17707 0.18534 0.19194 0.19864 0.21458 0.22238 0.24323 0.26587 0.27555 0.29440 0.30737 0.32516 0.35997 0.37025 0.37766 0.38510 0.39030 0.39455 0.39777 0.41082 0.41904 0.42351 0.43787 0.44479 0.46392 0.48289 0.49852 0.50201 0.51898 0.52832 0.53400 0.55828 0.76405 0.77594 0.79068 0.81773 0.82079 0.82853 0.83559 0.84483 0.85177 0.85600 0.86166 0.86904 0.87768 0.88159 0.89290 0.91674 0.92360 0.93308 0.93629 0.94119 0.94804 0.95036 0.96371 0.97087 0.98266 0.99207 1.00290 1.09754 1.10627 1.11349 1.11546 1.12431 1.14131 1.14491 1.15639 1.17434 1.18611 1.20557 1.21548 1.22513 1.23422 1.24778 1.25448 1.27699 1.28920 1.29853 1.30846 1.32601 1.33841 1.34604 1.37427 1.37529 1.39306 1.40646 1.43200 1.44616 1.46480 1.47616 1.48548 1.51148 1.52467 1.53850 1.55586 1.56709 1.60655 1.61846 1.63510 1.65684 1.67264 1.73056 1.74944 1.79388 1.82928 1.84437 1.87176 1.88024 1.88828 1.89891 1.90755 1.93377 1.96340 2.03558 2.04534 2.05865 2.08575 2.10418 2.12569 2.14233 2.16463 2.18384 2.20799 2.22073 2.23042 2.28365 2.35835 2.36388 2.37232 2.38395 2.39247 2.43804 2.45401 2.46909 2.50812 2.51858 2.55414 2.59127 2.60307 2.63207 2.63878 2.65181 2.67341 2.73301 2.92149 2.93351 2.93867 2.94211 2.95477 2.99393 2.99879 3.00239 3.00741 3.01062 3.01329 3.03115 3.05360 3.05662 3.08000 3.12161 3.12794 3.15505 3.15840 3.16906 3.17242 3.19134 3.20979 3.21441 3.22629 3.25885 3.53322 3.53637 3.56030 3.56787 3.56880 3.57754 3.59301 3.60949 3.64609 3.70299 3.71630 3.72061 3.74651 3.75517 3.77115 3.79628 3.81269 3.81754 3.84119 4.79286 4.82834 4.84203 4.85125 4.87713 4.89661 4.90302 4.90891 4.92757 5.17136 5.20159 5.22353 5.26544 5.26909 5.30893 5.32292 5.36308 5.46994 5.48182 5.49522 5.50238 5.52824 5.56157 5.57229 5.61784 5.67816 5.73518 49.71011 49.74425 49.75073 49.75293 49.75781 49.77995 49.78698 49.80431 49.81767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667730 0.337373 0.323993 0.519010 0.363309 0.335758 -0.655547 0.326060 -0.696385 0.502811 0.326240 0.498639 -0.711028 0.323271 -0.629068 0.314856 -0.652818 0.344047 -0.672980 0.375914 0.377842 -0.647076 0.333706 0.365087 -0.718500 0.318983 0.446457 0.317777 1.00000 9.46776909e-02 -8.55827176e-01 -2.60270235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2406 -2.1753 -0.6615 2.2864 20.1337 -46.0581 -38.0637 0.2439 -3.8434 -2.9935 41.4631 -24.7287 -16.7344 0.2439 -3.8434 -2.9935 -132.5187 -2.6342 20.2284 -7.7204 -65.1174 11.0445 28.5839 -4.9150 -37.8403 1.9966 -360.3433 -614.5996 -267.2504 306.7762 -47.0337 -100.8067 -2.5343 -27.7206 -12.0644 -327.0330 -304.4001 -146.6446 -46.3129 -14.0854 5.8556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6595954 5.126E-9 1.002E-5 14.6235942,4.0404167,-18.6640109,21.0090431,0.3013354,-1.9925488 C01 [X(H19O9)] -0.1860691 0.0944223 0.8749899 -0.000001994 -0.000015097 -0.000018114 0.000000706 0.000004386 0.000005194 -0.000004109 0.000004614 0.000000690 0.000010284 0.000000845 -0.000002647 -0.000003409 -0.000002664 0.000002436 -0.000001034 -0.000001570 -0.000001974 -0.000001652 0.000007299 -0.000006149 -0.000000305 0.000000130 0.000004274 -0.000000008 0.000013457 -0.000002335 -0.000019139 -0.000026582 0.000023081 -0.000001655 -0.000005284 -0.000000703 -0.000001112 -0.000000851 -0.000001184 -0.000005360 0.000008709 -0.000009745 0.000002971 -0.000002423 0.000005344 0.000000388 0.000006160 -0.000003233 0.000001636 -0.000008743 -0.000004536 0.000005779 0.000000073 0.000002531 -0.000003442 -0.000001548 0.000001191 0.000008574 0.000019973 -0.000029129 0.000005802 0.000001317 0.000016016 -0.000002851 -0.000011985 0.000001481 -0.000003744 -0.000026292 -0.000014626 0.000003399 -0.000004031 0.000006083 0.000010754 0.000025506 0.000032256 0.000007654 -0.000010821 -0.000013998 -0.000002821 0.000008260 0.000000777 -0.000000800 0.000013788 0.000001543 -0.000004511 0.000003376 0.000005475 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9004,-.6357,-.7769;-2.8518,-.1672,.076;-3.7077,-.3475,-1.2178;2.3143,2.4631,.4898;-.2886,-2.7395,.2396;-2.5614,-2.3688,-.0567;-2.1282,-.3644,1.9107;-2.549,-.0815,2.7307;1.4026,2.1747,.2137;1.0855,1.3192,.715;-2.1742,-1.338,1.8847;1.3303,2.025,-.813;.5522,-2.318,-.0313;1.2236,-3.0086,-.0604;3.7798,3.0212,.9534;4.6464,2.6538,.75;-2.0861,-2.8589,.6428;-2.524,-3.7112,.7472;.5997,.1052,1.3643;-.3308,.0844,1.6581;.749,-.7497,.9132;-.3407,-.5459,-2.1021;.0777,-1.2516,-1.5813;-1.2544,-.4948,-1.7755;1.1752,1.5992,-2.1994;1.0338,2.1849,-2.9491;.5725,.81,-2.2802;3.9233,3.8384,1.4428; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization basicity/ CONF157 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9004,-.6357,-.7769;-2.8518,-.1672,.076;-3.7077,-.3475,-1.2178;2.3143,2.4631,.4898;-.2886,-2.7395,.2396;-2.5614,-2.3688,-.0567;-2.1282,-.3644,1.9107;-2.549,-.0815,2.7307;1.4026,2.1747,.2137;1.0855,1.3192,.715;-2.1742,-1.338,1.8847;1.3303,2.025,-.813;.5522,-2.318,-.0313;1.2236,-3.0086,-.0604;3.7798,3.0212,.9534;4.6464,2.6538,.75;-2.0861,-2.8589,.6428;-2.524,-3.7112,.7472;.5997,.1052,1.3643;-.3308,.0844,1.6581;.749,-.7497,.9132;-.3407,-.5459,-2.1021;.0777,-1.2516,-1.5813;-1.2544,-.4948,-1.7755;1.1752,1.5992,-2.1994;1.0338,2.1849,-2.9491;.5725,.81,-2.2802;3.9233,3.8384,1.4428; Optimization basicity/ CONF157 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF157/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 24 7 9 15 13 17 17 8 11 20 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9743 0.9639 1.9071 1.9304 1.9821 0.9953 1.6352 0.9787 1.846 0.9775 0.9641 0.9751 1.8697 1.041 1.04 1.46 1.4586 0.9636 1.8413 1.9403 0.9631 0.9633 0.9639 0.976 0.978 0.9717 0.9717 1.6445 0.9617 0.9963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 13 1 2 2 2 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 7 23 23 24 13 1 12 12 26 1 1 1 1 1 1 2 5 6 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 23 24 25 25 25 3 6 24 6 24 24 7 17 17 8 11 20 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 18 18 20 21 21 19 24 27 27 22 22 26 27 27 107.3606 95.5972 112.0334 126.3957 117.1079 96.3222 141.3235 157.6326 144.3236 126.7803 93.2865 101.6544 107.1637 117.6528 106.3461 112.5545 112.292 109.6253 107.3555 108.4582 104.3449 123.4641 122.6919 88.1539 128.0536 124.5488 107.2688 106.5484 121.5506 107.4565 117.9582 118.092 105.4103 164.2175 105.2464 114.6902 121.0072 158.8349 166.3752 125.3635 111.874 109.2924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 13 22 9 9 9 13 22 4 10 12 21 27 4 10 12 21 27 15 19 25 19 25 15 19 25 19 25 14 3 1 1 10 14 3 1 1 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.1344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.4755 173.5776 164.9916 169.0083 180.625 178.9325 186.4048 177.1772 176.9576 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 3 6 24 2 3 24 2 3 6 1 1 1 10 10 12 12 17 17 17 13 13 1 1 2 8 11 4 4 12 12 4 4 10 10 5 5 14 14 23 23 5 14 21 10 21 24 27 23 27 23 23 24 24 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 5 5 5 5 5 6 6 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 19 19 22 22 22 22 22 22 22 22 2 2 2 6 6 6 24 24 24 7 7 7 15 15 15 15 13 13 13 17 17 17 17 20 20 20 19 19 19 19 25 25 25 25 19 19 19 19 19 19 23 23 23 20 20 23 23 24 24 25 25 25 25 7 7 7 17 17 17 22 22 22 8 11 20 16 28 16 28 14 21 23 6 18 5 18 19 19 19 20 21 20 21 26 27 26 27 10 20 10 20 10 20 22 22 22 7 7 13 13 1 1 12 26 12 26 151.8554 20.9134 -78.237 -32.6276 -149.0323 80.3336 65.1053 -170.2291 -33.5622 -142.3697 -28.0404 79.398 74.2124 -111.1281 -51.5086 123.151 -177.3676 47.1229 -45.7605 44.6183 167.9629 -69.0907 159.1769 -61.5136 155.5221 35.4648 138.6393 -93.7947 -95.6623 31.9036 -82.7746 141.4368 153.5227 17.7341 -140.0625 -12.1515 93.0552 -139.0337 -36.319 91.592 66.431 -171.5649 -42.1551 122.3073 -12.0629 -42.9655 92.5117 15.8019 -116.1842 -60.7016 155.8409 63.4633 -79.9942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00018 0.00020 0.00028 0.00056 0.00076 0.00084 0.00097 0.00150 0.00174 0.00187 0.00247 0.00398 0.00431 0.00440 0.00467 0.00528 0.00577 0.00649 0.00668 0.00731 0.00810 0.00851 0.00950 0.01009 0.01062 0.01100 0.01186 0.01230 0.01316 0.01384 0.01465 0.01548 0.01608 0.01667 0.01739 0.01819 0.01942 0.01999 0.02250 0.02437 0.02467 0.02664 0.02785 0.03134 0.03490 0.03569 0.04297 0.04364 0.05057 0.05513 0.06013 0.06540 0.06812 0.07184 0.07614 0.07805 0.08163 0.10365 0.11622 0.32183 0.32682 0.41649 0.43391 0.43469 0.45034 0.45482 0.45927 0.47628 0.48326 0.49360 0.49831 0.53359 0.53414 0.53456 0.53515 0.53525 0.53994 0.54166 Angle between quadratic step and forces= 76.25 degrees. 1 2 3 0.00132593 0.00001076 0.00000000 0.00001089 0.00000177 0.00000177 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 1.84124 1.82158 3.60382 3.64798 3.74557 1.88075 3.09017 1.84947 3.48848 1.84716 1.82189 1.84268 3.53320 1.96729 1.96534 2.75892 2.75643 1.82087 3.47962 3.66667 1.81993 1.82046 1.82150 1.84440 1.84822 1.83633 1.83618 3.10760 1.81740 1.88269 1.87380 1.66849 1.95535 2.20602 2.04392 1.68114 2.46656 2.75121 2.51892 2.21273 1.62816 1.77420 1.87036 2.05343 1.85609 1.96445 1.95986 1.91332 1.87371 1.89295 1.82116 2.15485 2.14138 1.53858 2.23496 2.17379 1.87219 1.85962 2.12146 1.87547 2.05876 2.06109 1.83976 2.86614 1.83690 2.00172 2.11197 2.77219 2.90380 2.18801 1.95257 1.90751 3.19630 3.09753 3.02950 2.87965 2.94975 3.15250 3.12296 3.25338 3.09233 3.08849 2.65038 0.36501 -1.36549 -0.56946 -2.60111 1.40209 1.13630 -2.97106 -0.58577 -2.48482 -0.48940 1.38576 1.29525 -1.93955 -0.89899 2.14939 -3.09565 0.82245 -0.79867 0.77874 2.93151 -1.20586 2.77816 -1.07361 2.71437 0.61898 2.41971 -1.63703 -1.66962 0.55682 -1.44469 2.46854 2.67948 0.30952 -2.44455 -0.21208 1.62412 -2.42660 -0.63389 1.59858 1.15944 -2.99437 -0.73575 2.13466 -0.21054 -0.74989 1.61463 0.27579 -2.02780 -1.05944 2.71994 1.10764 -1.39616 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -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 0.00001 0.00001 0.00042 -0.00099 -0.00007 0.00002 -0.00005 0.00001 -0.00011 -0.00001 0.00001 0.00001 0.00056 0.00023 -0.00003 -0.00076 0.00033 0.00001 -0.00092 0.00042 0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00002 0.00004 0.00073 0.00003 -0.00006 0.00001 0.00009 0.00008 0.00029 -0.00026 -0.00015 -0.00019 -0.00007 -0.00036 0.00022 -0.00010 -0.00064 -0.00002 0.00031 0.00020 0.00004 -0.00022 0.00023 0.00001 0.00009 0.00030 -0.00046 0.00076 -0.00066 -0.00022 0.00021 0.00008 -0.00015 0.00011 -0.00003 0.00037 0.00054 0.00011 -0.00091 -0.00008 0.00063 -0.00112 -0.00112 0.00200 -0.00075 -0.00113 -0.00009 -0.00005 0.00037 0.00042 0.00071 -0.00066 -0.00017 0.00012 -0.00003 0.00016 0.00034 0.00149 0.00111 0.00122 -0.00050 -0.00073 -0.00043 0.01073 0.01061 0.01068 -0.00084 -0.00086 -0.00076 0.00228 0.00349 0.00217 0.00338 -0.00172 -0.00120 -0.00060 0.00018 0.00008 -0.00023 -0.00024 0.00323 0.00330 0.00297 -0.00195 -0.00063 -0.00202 -0.00070 -0.00284 -0.00005 -0.00293 -0.00014 0.00075 0.00202 0.00108 0.00235 0.00092 0.00219 -0.00116 -0.00034 -0.00110 -0.00304 -0.00428 0.00377 0.00267 -0.01133 -0.01115 -0.00131 0.00164 -0.00207 0.00088 0.00001 0.00001 0.00042 -0.00099 -0.00007 0.00002 -0.00005 0.00001 -0.00011 -0.00001 0.00001 0.00001 0.00056 0.00023 -0.00003 -0.00076 0.00033 0.00001 -0.00092 0.00042 0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00002 0.00003 0.00073 0.00003 -0.00006 0.00001 0.00009 0.00009 0.00029 -0.00026 -0.00015 -0.00019 -0.00007 -0.00036 0.00023 -0.00010 -0.00064 -0.00002 0.00031 0.00020 0.00004 -0.00022 0.00023 0.00001 0.00009 0.00030 -0.00046 0.00076 -0.00066 -0.00022 0.00021 0.00008 -0.00015 0.00011 -0.00003 0.00037 0.00054 0.00011 -0.00091 -0.00008 0.00063 -0.00111 -0.00112 0.00199 -0.00075 -0.00113 -0.00009 -0.00005 0.00036 0.00042 0.00071 -0.00066 -0.00017 0.00012 -0.00003 0.00016 0.00033 0.00149 0.00111 0.00122 -0.00050 -0.00073 -0.00042 0.01073 0.01061 0.01068 -0.00084 -0.00086 -0.00075 0.00228 0.00349 0.00217 0.00338 -0.00172 -0.00120 -0.00060 0.00018 0.00008 -0.00023 -0.00024 0.00323 0.00330 0.00297 -0.00195 -0.00063 -0.00202 -0.00070 -0.00284 -0.00005 -0.00293 -0.00014 0.00075 0.00202 0.00108 0.00235 0.00093 0.00219 -0.00116 -0.00035 -0.00110 -0.00303 -0.00428 0.00376 0.00267 -0.01133 -0.01115 -0.00131 0.00164 -0.00207 0.00088 1.84125 1.82159 3.60424 3.64699 3.74550 1.88077 3.09012 1.84948 3.48837 1.84715 1.82190 1.84269 3.53376 1.96752 1.96531 2.75815 2.75676 1.82088 3.47870 3.66710 1.81993 1.82047 1.82150 1.84437 1.84828 1.83631 1.83622 3.10833 1.81742 1.88262 1.87380 1.66858 1.95544 2.20631 2.04366 1.68099 2.46637 2.75114 2.51856 2.21296 1.62806 1.77357 1.87033 2.05374 1.85629 1.96449 1.95965 1.91356 1.87371 1.89304 1.82146 2.15440 2.14214 1.53791 2.23474 2.17400 1.87228 1.85947 2.12157 1.87544 2.05913 2.06164 1.83987 2.86522 1.83681 2.00235 2.11086 2.77107 2.90579 2.18726 1.95144 1.90742 3.19625 3.09790 3.02992 2.88036 2.94909 3.15233 3.12308 3.25335 3.09249 3.08883 2.65186 0.36612 -1.36427 -0.56996 -2.60184 1.40166 1.14703 -2.96045 -0.57509 -2.48566 -0.49026 1.38500 1.29753 -1.93606 -0.89682 2.15277 -3.09737 0.82125 -0.79928 0.77892 2.93159 -1.20609 2.77792 -1.07038 2.71767 0.62195 2.41777 -1.63766 -1.67164 0.55612 -1.44753 2.46849 2.67654 0.30938 -2.44380 -0.21007 1.62520 -2.42425 -0.63296 1.60077 1.15828 -2.99472 -0.73685 2.13163 -0.21481 -0.74612 1.61731 0.26447 -2.03895 -1.06075 2.72158 1.10558 -1.39528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004730 0.001335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.725074e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.2160690094 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0238587763 0.000000 0.974342 0.000000 0.963937 1.561730 0.000000 6.196802 5.811891 6.861422 0.000000 3.504395 3.635011 4.419974 5.822726 0.000000 1.907058 2.224561 2.597607 6.886075 2.321886 0.000000 2.809500 1.982071 3.504675 5.454268 3.437693 2.841867 0.000000 3.568476 2.673279 4.123594 5.928586 4.287163 3.605783 0.964103 0.000000 5.234114 4.858355 5.875850 0.995252 5.197092 6.035706 4.668344 5.200122 0.000000 4.683490 4.256766 5.430292 1.693848 4.311228 5.243722 3.819942 4.385743 1.041046 0.000000 2.846825 2.258546 3.599709 6.044911 2.868057 2.231892 0.975103 1.560504 5.284444 4.365186 0.000000 4.997941 4.804756 5.583304 1.690391 5.140873 5.917941 5.008826 5.660710 1.040015 1.700793 5.555944 0.000000 3.912342 4.027955 4.841212 5.122088 0.978696 3.114112 3.843485 4.716765 4.579062 3.751089 3.473381 4.480873 0.000000 4.811534 4.969936 5.721731 5.606404 1.564900 3.838669 4.702242 5.530826 5.193602 4.398839 4.256602 5.090635 0.963563 0.000000 7.809721 7.410340 8.492563 1.635246 7.088421 8.383457 6.876192 7.269006 2.629545 3.195710 7.437729 3.180023 6.316172 6.627214 0.000000 8.372997 8.039620 9.092341 2.354355 7.328136 8.822112 7.506778 7.948526 3.322555 3.802951 7.983937 3.719560 6.487839 6.665958 0.963064 0.000000 2.760584 2.855245 3.521131 6.907239 1.846023 0.977473 2.798582 3.505383 6.139376 5.245985 1.965460 6.135350 2.776180 3.386798 8.311407 8.702144 0.000000 3.452944 3.621795 4.071467 7.848362 2.489781 1.565190 3.565304 4.136339 7.095518 6.191447 2.654767 7.084695 3.465506 3.897430 9.225196 9.587877 0.963894 0.000000 4.169494 3.694158 5.042407 3.043746 3.185260 4.258231 2.821421 3.437479 2.500322 1.459957 3.169910 2.993323 2.796751 3.480566 4.334120 4.821684 4.064442 4.970190 0.000000 3.612556 2.986898 4.456503 3.744297 3.160344 3.732841 1.869687 2.469497 3.075809 2.102421 2.339392 3.554046 3.066768 3.864636 5.100796 5.674444 3.574147 4.477252 0.976013 0.000000 4.023421 3.742462 4.956337 3.598809 2.342968 3.810677 3.069480 3.824477 3.077116 2.105419 3.136104 3.319105 1.841335 2.505125 4.838020 5.176871 3.543949 4.417072 0.978038 1.554502 0.000000 2.883850 3.345662 3.486867 4.777144 3.209045 3.526732 4.396699 5.333724 3.975399 3.667250 4.459099 3.326199 2.868052 3.560889 6.248082 6.575995 3.991268 4.785827 3.650256 3.812663 3.212660 0.000000 3.145769 3.536216 3.908858 4.805269 2.379844 3.246144 4.224626 5.182891 4.088615 3.591306 4.134198 3.590992 1.940318 2.590932 6.195672 6.446678 3.494528 4.270881 3.284800 3.527787 2.631570 0.971742 0.000000 1.930429 2.467210 2.520229 5.159024 3.167338 2.859059 3.790588 4.706652 4.259369 3.868816 3.867003 3.735746 3.103218 3.924375 6.719444 7.149150 3.482591 4.280315 3.695366 3.602439 3.362672 0.971666 1.544350 0.000000 4.860981 4.951215 5.347474 3.045628 5.188063 5.856465 5.626838 6.403182 2.491183 2.929226 6.043661 1.458640 4.520404 5.080351 4.329709 4.675556 6.211961 7.111048 3.906892 4.409455 3.922735 2.628511 3.116700 3.235302 0.000000 5.305936 5.457291 5.647341 3.680027 6.013835 6.482859 6.333631 7.087553 3.184174 3.765291 6.787328 2.162484 5.387210 5.945835 4.844449 5.191669 6.933604 7.815666 4.808235 5.244084 4.859057 3.172432 3.820307 3.714024 0.961726 0.000000 4.051104 4.269976 4.559459 3.665945 4.437315 4.986969 5.122175 5.970579 2.961535 3.081139 5.431814 2.050128 3.852610 4.464638 5.062777 5.401661 5.391879 6.260564 3.712131 4.105177 3.558330 1.644470 2.232392 2.301021 0.996275 1.597060 0.000000 8.456282 7.988459 9.101249 2.321381 7.902929 9.101082 7.382612 7.675625 3.260787 3.863866 8.010678 3.886021 7.172137 7.511985 0.963347 1.551243 9.033645 9.952289 4.998969 5.677750 5.604238 7.069014 7.059905 7.479459 5.082572 5.511068 5.853197 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.566,.9479,-1.3795;2.236,.1143,-1.761;2.9663,1.4535,-2.0959;-3.3587,-.5312,-.3257;2.0418,-.329,1.8416;3.4831,.1339,.081;1.8673,-1.7713,-1.274;2.0103,-2.5486,-1.8261;-2.4929,-.2073,-.6944;-1.6758,-.7222,-.3057;2.5496,-1.7835,-.5775;-2.3613,.8146,-.5528;1.1284,-.0971,2.1059;1.0872,-.1422,3.0675;-4.8131,-1.0674,.1952;-5.2189,-.938,1.059;3.4702,-.616,.708;4.3666,-.7271,1.0443;-.491,-1.3886,.2268;.2229,-1.6203,-.3971;-.0426,-.9852,.9967;.5692,2.102,.3518;.7385,1.525,1.1151;1.2233,1.8395,-.317;-1.992,2.189,-.2331;-2.2929,2.9706,-.7059;-1.0187,2.2762,-.0388;-5.4539,-1.5302,-.3554; 1.0398425 0.4072561 0.3682938 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 3.48D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659595431818 -688.659595432 1 6.864516648758e+02 -2.798724357384e+03 8.324208868434e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.66D+01 1.18D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.21D+00 1.61D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D-02 1.45D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.45D-05 6.63D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 2.96D-08 2.19D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.62D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.76D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.514 -0.631 73.552 0.589 -0.364 70.426 91.737 -0.458 85.545 0.912 -0.228 86.638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3854.900S Tue Aug 1 12:21:07 2023 -19.29632 -19.27999 -19.27984 -19.27931 -19.27706 -19.26850 -19.25426 -19.25173 -19.23363 -1.20248 -1.17744 -1.16732 -1.16381 -1.16151 -1.15579 -1.14388 -1.13831 -1.11981 -0.71713 -0.70864 -0.70449 -0.69022 -0.68516 -0.68139 -0.67799 -0.67023 -0.66737 -0.64740 -0.57974 -0.56960 -0.55788 -0.54716 -0.54159 -0.53873 -0.51649 -0.50968 -0.49428 -0.48149 -0.47247 -0.47169 -0.46835 -0.46169 -0.45675 -0.45203 -0.43088 -0.13036 -0.10628 -0.08873 -0.08243 -0.07975 -0.06408 -0.03445 -0.02312 -0.01887 -0.01369 -0.00930 -0.00440 -0.00048 0.00464 0.01719 0.02467 0.02482 0.03673 0.04138 0.04319 0.04994 0.05485 0.06244 0.06731 0.07601 0.07703 0.08499 0.09840 0.09943 0.10676 0.11272 0.11648 0.11827 0.12876 0.13016 0.13653 0.13966 0.14295 0.14784 0.15480 0.15735 0.16595 0.17707 0.18534 0.19194 0.19864 0.21458 0.22238 0.24323 0.26587 0.27555 0.29440 0.30737 0.32516 0.35997 0.37025 0.37766 0.38510 0.39030 0.39455 0.39777 0.41082 0.41904 0.42351 0.43787 0.44479 0.46392 0.48289 0.49852 0.50201 0.51898 0.52832 0.53400 0.55828 0.76405 0.77594 0.79068 0.81773 0.82079 0.82853 0.83559 0.84483 0.85177 0.85600 0.86166 0.86904 0.87768 0.88159 0.89290 0.91674 0.92360 0.93308 0.93629 0.94119 0.94804 0.95037 0.96371 0.97087 0.98266 0.99207 1.00290 1.09754 1.10627 1.11349 1.11546 1.12431 1.14131 1.14491 1.15639 1.17434 1.18611 1.20557 1.21548 1.22513 1.23422 1.24778 1.25448 1.27699 1.28920 1.29853 1.30846 1.32601 1.33841 1.34604 1.37427 1.37529 1.39306 1.40646 1.43200 1.44616 1.46480 1.47616 1.48548 1.51148 1.52467 1.53850 1.55586 1.56709 1.60655 1.61846 1.63510 1.65684 1.67264 1.73056 1.74944 1.79388 1.82928 1.84437 1.87176 1.88024 1.88828 1.89891 1.90755 1.93377 1.96340 2.03558 2.04534 2.05865 2.08575 2.10418 2.12569 2.14233 2.16463 2.18384 2.20799 2.22073 2.23042 2.28365 2.35835 2.36388 2.37232 2.38395 2.39247 2.43804 2.45401 2.46909 2.50812 2.51858 2.55414 2.59127 2.60307 2.63207 2.63878 2.65181 2.67341 2.73301 2.92149 2.93351 2.93867 2.94211 2.95477 2.99393 2.99879 3.00239 3.00741 3.01062 3.01329 3.03115 3.05360 3.05662 3.08000 3.12161 3.12794 3.15505 3.15840 3.16906 3.17242 3.19134 3.20979 3.21441 3.22629 3.25885 3.53322 3.53637 3.56030 3.56787 3.56880 3.57754 3.59301 3.60949 3.64609 3.70299 3.71630 3.72061 3.74651 3.75517 3.77115 3.79628 3.81269 3.81754 3.84119 4.79286 4.82834 4.84203 4.85125 4.87713 4.89661 4.90302 4.90891 4.92757 5.17136 5.20159 5.22353 5.26544 5.26909 5.30893 5.32292 5.36308 5.46994 5.48182 5.49522 5.50238 5.52824 5.56157 5.57229 5.61784 5.67816 5.73518 49.71011 49.74425 49.75073 49.75293 49.75781 49.77995 49.78698 49.80431 49.81767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667731 0.337373 0.323994 0.519010 0.363309 0.335758 -0.655547 0.326060 -0.696384 0.502811 0.326240 0.498639 -0.711028 0.323271 -0.629068 0.314856 -0.652818 0.344047 -0.672980 0.375914 0.377842 -0.647076 0.333706 0.365087 -0.718501 0.318983 0.446458 0.317777 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.006365 -0.003248 0.824075 -0.024449 0.003565 0.026988 0.080776 0.051718 0.046940 1.00000 9.46775459e-02 -8.55827472e-01 -2.60269931e-01 8.45135790e+01 -6.31219341e-01 7.35517459e+01 5.88681519e-01 -3.63823944e-01 7.04264347e+01 -4.6880 -1.3038 -0.0009 -0.0008 0.0008 0.6877 21.0175 43.8347 46.4729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0167 43.8344 46.4720 53.4226 72.2788 74.0380 81.7639 86.0517 93.3363 99.9611 149.4819 160.6016 164.6333 169.8364 194.3861 199.3714 214.4311 222.1213 234.3720 261.5584 267.6011 292.2506 311.7878 335.6701 341.4619 351.6340 358.3095 393.7552 405.8858 428.8354 452.7105 503.4115 514.0391 548.0893 564.9872 567.9137 603.0389 632.3768 647.2123 676.9956 706.2656 775.3571 794.0926 805.4913 882.1421 906.1176 954.5668 1092.7940 1316.1274 1623.8103 1626.2193 1629.9751 1635.9689 1645.0733 1650.5549 1661.9651 1704.5664 1721.3317 1799.4896 2381.2528 2585.2833 3220.4187 3258.4780 3527.5715 3570.8961 3577.0657 3609.2924 3636.1090 3661.8524 3675.7205 3724.3573 3815.6112 3858.6357 3860.0053 3862.9018 3864.8889 3882.7500 3912.1171 4.5540 5.6935 4.7114 4.7111 5.7810 5.3912 1.8590 2.0087 4.1995 6.2510 4.8953 1.1521 4.8491 4.1900 5.3485 4.9898 5.6250 5.0369 5.1453 1.1645 4.4510 4.6715 1.1041 1.1254 1.2144 1.1265 1.0832 4.2766 4.7029 1.1162 1.1015 1.0966 1.0737 1.0748 1.0667 1.0502 1.0835 1.0606 1.0726 1.0487 1.0382 1.0660 1.0572 1.0684 1.0564 1.0421 1.0521 1.0425 1.0740 1.0757 1.0765 1.0757 1.0906 1.0695 1.0736 1.0370 1.0741 1.0710 1.0471 1.1420 1.0604 1.0665 1.0658 1.0624 1.0576 1.0534 1.0741 1.0567 1.0547 1.0519 1.0825 1.0442 1.0712 1.0706 1.0707 1.0712 1.0671 1.0843 0.0012 0.0064 0.0060 0.0079 0.0178 0.0174 0.0073 0.0088 0.0216 0.0368 0.0644 0.0175 0.0774 0.0712 0.1191 0.1169 0.1524 0.1464 0.1665 0.0469 0.1878 0.2351 0.0632 0.0747 0.0834 0.0821 0.0819 0.3907 0.4565 0.1209 0.1330 0.1637 0.1672 0.1902 0.2006 0.1996 0.2321 0.2499 0.2647 0.2832 0.3051 0.3776 0.3928 0.4084 0.4844 0.5041 0.5648 0.7335 1.0961 1.6712 1.6774 1.6838 1.7197 1.7053 1.7232 1.6876 1.8388 1.8696 1.9977 3.8151 4.1756 6.5168 6.6676 7.7892 7.9455 7.9416 8.2438 8.2314 8.3328 8.3739 8.8470 8.9569 9.3968 9.3981 9.4138 9.4271 9.4780 9.7770 3.1623 1.7845 0.7231 2.5789 2.0019 1.2076 8.3620 5.7942 4.9859 1.7080 0.4770 241.6112 2.9041 13.8710 29.0793 24.7522 9.2568 9.6067 11.6624 93.6800 35.5336 47.4134 9.7987 45.9766 31.6827 17.5756 4.3870 136.8515 56.4246 156.0103 163.8152 175.6930 161.8452 70.6744 20.9484 112.9474 7.8961 49.6313 169.1438 91.9413 75.4277 66.0344 369.3744 96.4846 174.1212 104.8159 73.5487 49.4453 225.1676 54.7070 82.3714 107.1409 79.3887 10.5716 77.6647 29.2791 67.1345 96.5628 25.7878 2709.7354 2525.2018 1770.2653 1055.8552 342.2310 282.9206 155.3215 487.1585 472.8282 477.1171 212.9190 670.5872 41.0086 178.6416 130.8457 185.4159 20.8503 111.5235 147.0172 0.12 0.08 0.10 0.13 0.11 0.04 0.17 0.12 0.16 -0.03 -0.00 0.06 -0.09 -0.07 0.01 0.02 -0.00 0.12 0.06 0.09 -0.08 0.08 0.12 -0.11 -0.06 -0.05 -0.05 -0.03 -0.04 -0.09 0.02 0.04 -0.04 -0.02 -0.05 -0.12 -0.10 -0.08 -0.03 -0.15 -0.10 -0.03 0.03 0.06 0.29 0.05 0.33 0.26 -0.04 -0.04 0.08 -0.06 -0.07 0.13 -0.01 -0.03 -0.13 0.01 0.03 -0.14 -0.03 -0.06 -0.10 -0.03 -0.03 -0.00 -0.07 -0.05 -0.01 0.03 0.02 0.04 0.01 -0.03 -0.20 0.06 -0.05 -0.26 -0.00 -0.04 -0.13 -0.01 -0.05 0.43 -0.03 0.11 -0.02 -0.04 0.11 -0.01 -0.09 0.12 -0.04 -0.03 -0.09 0.02 0.09 -0.01 -0.02 0.05 0.12 -0.06 -0.01 0.10 0.01 0.01 0.12 -0.02 0.02 -0.18 0.05 -0.01 -0.18 0.12 0.03 0.12 -0.03 0.05 -0.17 -0.02 0.09 -0.06 0.03 0.15 -0.06 0.04 -0.21 0.28 -0.09 -0.21 0.30 -0.09 0.08 0.10 -0.07 0.09 0.11 -0.11 0.02 -0.14 0.13 0.01 -0.07 0.10 0.02 -0.12 0.12 -0.01 -0.05 0.08 0.00 -0.07 0.06 0.02 -0.00 0.08 0.04 -0.16 -0.11 0.07 -0.19 -0.17 0.03 -0.14 -0.03 -0.22 0.31 -0.10 0.26 0.07 0.06 0.16 0.13 -0.01 0.34 0.06 0.10 -0.09 -0.05 0.08 0.02 0.02 -0.01 0.10 -0.12 0.04 -0.14 0.15 -0.07 -0.21 0.17 -0.12 -0.08 -0.05 0.11 -0.07 -0.03 0.13 -0.13 0.05 -0.07 -0.07 -0.04 0.08 0.04 0.11 -0.01 0.05 0.19 -0.01 -0.11 -0.13 -0.06 -0.13 -0.34 -0.04 -0.01 -0.16 -0.00 -0.03 -0.30 0.01 -0.04 0.02 0.11 -0.06 0.10 0.05 -0.03 0.06 0.08 0.06 0.02 -0.12 0.08 0.05 -0.11 0.13 0.09 -0.08 0.02 -0.04 -0.01 -0.02 -0.03 0.03 0.04 -0.03 -0.08 -0.08 -0.06 -0.16 0.14 -0.04 -0.05 0.19 -0.06 -0.02 0.17 -0.06 -0.05 -0.08 -0.03 0.04 -0.03 0.03 -0.03 0.06 0.07 0.05 0.17 -0.03 0.05 0.23 -0.05 0.10 -0.09 -0.01 0.03 -0.07 -0.04 -0.06 0.11 0.01 0.11 -0.08 -0.02 0.13 -0.06 0.00 -0.10 -0.11 0.05 -0.10 -0.15 0.11 0.01 0.01 -0.19 0.13 0.05 0.10 0.09 0.04 0.14 0.15 -0.00 -0.03 -0.14 0.01 -0.02 -0.13 -0.01 -0.03 -0.13 0.01 -0.05 -0.16 0.03 -0.06 -0.17 0.00 -0.03 -0.17 -0.07 -0.06 0.24 -0.18 -0.02 0.36 -0.04 -0.05 0.05 -0.24 0.30 -0.04 -0.03 0.01 -0.10 -0.06 0.02 -0.09 -0.00 -0.01 -0.10 0.05 -0.04 -0.01 -0.20 0.06 0.03 -0.18 0.06 -0.01 -0.06 0.00 -0.06 -0.02 0.01 -0.05 0.06 -0.07 -0.02 0.03 -0.13 -0.03 -0.07 0.03 -0.04 0.13 -0.09 0.03 -0.22 0.06 -0.01 -0.26 0.09 -0.01 0.05 -0.01 0.02 0.20 -0.26 0.13 -0.21 0.09 0.03 -0.22 0.10 0.06 -0.02 -0.16 0.00 -0.01 -0.12 -0.00 -0.05 -0.10 -0.01 0.22 0.20 0.05 0.12 0.12 0.01 0.15 0.13 0.01 0.22 -0.12 0.08 0.11 -0.07 0.24 0.22 -0.05 0.05 -0.05 0.17 -0.01 0.07 0.03 -0.15 0.05 0.02 -0.09 0.02 0.02 -0.18 -0.09 0.12 0.05 -0.02 -0.08 0.00 0.03 0.18 -0.04 -0.05 0.08 0.13 -0.00 0.04 0.20 -0.09 0.12 0.06 -0.11 0.07 0.05 -0.05 0.16 0.14 -0.03 0.11 0.03 -0.04 -0.20 0.02 -0.01 -0.17 0.02 -0.02 -0.15 0.00 -0.20 0.01 -0.11 0.04 0.22 0.00 0.04 0.24 -0.01 -0.16 -0.03 0.01 -0.14 0.01 0.01 -0.15 -0.11 0.05 0.11 -0.17 -0.01 0.06 -0.22 -0.03 0.13 -0.13 -0.01 0.13 0.10 -0.07 0.23 0.11 -0.12 0.13 0.00 -0.05 0.11 -0.28 -0.04 0.05 0.01 -0.04 0.04 0.02 -0.06 0.07 0.02 -0.02 0.07 -0.00 -0.05 -0.04 0.02 0.04 -0.04 0.00 0.00 -0.03 0.04 -0.03 -0.05 0.03 -0.03 0.08 -0.01 -0.02 0.06 -0.01 0.03 -0.03 0.03 -0.03 0.05 -0.01 0.01 -0.04 0.02 0.03 -0.04 0.08 0.03 0.07 0.04 -0.02 -0.21 0.71 -0.25 -0.06 0.01 0.01 -0.06 -0.02 0.01 0.01 -0.06 0.05 0.02 -0.02 0.04 -0.01 -0.06 0.06 -0.03 -0.07 -0.07 -0.01 -0.06 -0.06 -0.01 -0.04 -0.07 -0.05 0.01 0.09 -0.06 -0.01 0.07 -0.04 0.00 0.03 0.25 -0.40 0.14 -0.02 -0.01 0.03 -0.03 -0.02 0.06 -0.03 -0.04 0.01 -0.09 -0.01 -0.02 0.03 0.01 -0.06 0.05 -0.01 -0.01 0.02 -0.03 0.05 0.03 -0.03 0.05 -0.09 -0.02 -0.03 -0.08 -0.02 -0.04 0.02 -0.02 0.04 -0.04 -0.03 -0.02 0.03 0.02 -0.06 0.02 -0.01 -0.07 -0.08 -0.05 0.01 -0.39 0.61 -0.24 0.06 -0.01 -0.01 0.06 -0.01 -0.00 -0.03 0.06 -0.05 -0.03 0.02 -0.04 -0.02 0.06 -0.06 0.06 0.12 0.06 0.06 0.09 0.04 0.03 0.09 0.04 0.05 -0.06 0.03 0.04 -0.03 0.09 0.05 -0.05 0.05 0.12 -0.47 0.12 -0.06 -0.04 -0.00 0.02 -0.06 -0.03 -0.04 -0.02 0.03 -0.00 0.03 0.26 -0.05 0.01 0.05 -0.10 -0.00 0.03 0.14 -0.05 -0.15 0.16 -0.04 -0.17 0.01 0.04 0.30 0.05 0.00 0.18 0.10 -0.09 -0.11 0.02 0.05 0.19 -0.06 -0.00 0.02 -0.11 -0.05 0.01 -0.11 -0.04 -0.05 -0.43 0.14 -0.23 -0.08 0.00 0.05 -0.08 0.06 0.06 0.13 -0.03 -0.04 0.08 -0.02 -0.10 0.17 -0.06 -0.05 0.00 0.03 -0.01 -0.04 0.05 0.01 -0.02 -0.04 -0.00 0.02 0.10 -0.08 0.09 -0.01 -0.31 0.02 0.10 -0.06 0.11 -0.17 -0.19 -0.01 -0.05 -0.12 0.05 -0.05 -0.17 -0.02 0.03 -0.08 -0.06 -0.06 -0.05 0.00 0.03 0.26 -0.15 0.01 -0.01 0.03 0.02 -0.12 -0.07 -0.05 -0.04 -0.09 -0.05 -0.10 -0.05 0.04 -0.08 0.00 -0.01 -0.09 -0.07 -0.05 -0.07 0.02 0.06 0.28 0.02 0.03 0.28 -0.08 -0.01 0.02 -0.06 0.04 0.02 -0.13 0.04 0.02 -0.11 0.04 -0.04 0.12 0.32 -0.06 0.15 0.30 -0.02 0.05 0.25 0.01 0.06 -0.20 0.03 0.09 -0.09 0.10 0.04 -0.24 0.03 0.08 -0.13 0.02 0.13 -0.05 0.13 0.09 -0.21 0.04 -0.12 0.01 0.04 0.28 0.03 -0.11 0.17 0.13 -0.23 0.38 0.06 -0.04 0.04 -0.09 0.04 -0.02 -0.02 -0.06 -0.11 0.01 -0.18 -0.07 -0.19 0.08 -0.07 -0.29 0.23 0.04 -0.07 0.04 0.10 -0.03 0.04 -0.05 -0.04 0.06 -0.04 -0.09 -0.02 -0.01 -0.09 0.02 0.03 -0.19 0.01 -0.01 0.02 -0.00 -0.02 0.01 -0.01 -0.11 0.06 -0.11 -0.10 0.07 -0.13 0.07 0.07 -0.03 0.07 0.02 -0.02 0.06 0.04 -0.01 -0.04 0.12 0.18 -0.05 0.04 0.12 -0.01 0.23 0.17 -0.14 0.04 -0.04 -0.16 0.03 -0.05 -0.18 0.12 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.01 0.02 -0.01 0.04 -0.08 0.02 -0.18 0.46 -0.16 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.04 -0.01 -0.04 0.00 -0.01 0.02 -0.32 0.74 -0.25 0.09 -0.01 0.05 0.07 0.03 -0.03 0.12 0.03 0.09 -0.06 0.10 -0.02 0.06 0.23 -0.11 -0.04 0.03 -0.08 0.01 -0.12 -0.10 0.04 -0.10 -0.12 -0.06 0.09 -0.03 -0.12 0.02 -0.08 -0.01 -0.12 -0.09 0.02 0.10 0.01 0.08 0.28 -0.07 0.15 0.43 -0.06 -0.01 -0.01 0.00 0.03 -0.11 0.04 -0.03 0.09 -0.01 -0.03 0.14 0.01 -0.08 -0.14 -0.03 -0.08 -0.16 -0.02 -0.07 -0.10 -0.06 -0.08 -0.17 0.21 -0.04 -0.28 0.13 -0.05 -0.02 0.18 0.06 0.00 -0.00 0.22 -0.02 -0.14 0.06 -0.09 0.12 0.05 -0.13 0.04 -0.05 0.19 -0.06 -0.01 0.19 -0.09 -0.09 0.24 -0.05 0.01 0.02 0.05 -0.08 0.00 0.15 0.05 -0.08 -0.02 0.08 -0.01 0.21 0.20 -0.09 0.36 -0.00 0.03 0.04 0.01 -0.02 -0.07 0.07 0.22 0.24 0.03 0.03 0.05 -0.06 0.11 0.09 -0.09 0.24 0.10 -0.02 0.00 0.00 -0.05 -0.07 0.00 -0.03 -0.19 -0.16 -0.03 -0.38 -0.22 0.03 -0.08 -0.13 0.12 -0.02 -0.07 -0.07 -0.11 -0.06 -0.01 -0.06 -0.01 -0.00 -0.07 -0.02 0.01 -0.02 -0.02 0.04 0.01 0.01 0.08 -0.03 -0.08 0.05 -0.02 0.00 0.04 -0.06 -0.02 0.07 -0.13 -0.19 0.09 -0.21 -0.05 0.04 -0.24 -0.28 -0.10 0.05 -0.10 -0.03 -0.01 0.17 0.11 -0.08 -0.01 0.21 0.12 -0.09 0.27 0.15 -0.11 -0.09 0.05 -0.09 -0.15 0.02 -0.05 0.17 0.10 -0.04 -0.06 0.05 -0.05 -0.01 0.01 0.20 0.05 0.06 0.21 -0.01 -0.03 0.01 0.04 0.06 0.02 0.09 -0.09 -0.02 0.09 -0.12 -0.04 -0.13 -0.13 0.09 -0.10 -0.06 0.10 -0.16 -0.14 0.11 -0.02 0.15 0.10 -0.00 0.14 0.09 -0.05 0.13 0.07 -0.11 0.04 -0.01 -0.07 0.01 -0.09 -0.12 0.08 0.04 -0.11 0.07 0.04 0.00 -0.22 -0.10 -0.07 -0.24 0.01 -0.10 -0.28 -0.20 0.07 -0.06 0.09 0.01 0.09 0.01 0.13 -0.06 0.03 -0.16 0.25 0.10 -0.19 0.23 0.12 0.06 -0.05 0.08 0.12 -0.06 -0.01 -0.17 0.22 0.12 0.03 -0.05 0.05 -0.02 0.08 -0.08 -0.09 0.13 -0.08 0.01 0.03 -0.01 0.00 -0.10 0.00 0.05 -0.02 0.07 0.05 -0.13 0.05 0.11 -0.01 -0.19 0.16 0.16 -0.21 0.05 -0.03 -0.15 -0.03 -0.03 0.15 -0.03 -0.11 0.09 -0.06 -0.00 0.11 -0.04 0.00 -0.01 0.04 -0.06 -0.17 -0.06 0.01 0.07 0.10 -0.09 -0.02 0.00 0.06 0.02 -0.04 0.11 -0.04 -0.02 0.10 0.03 -0.00 0.00 0.02 0.05 0.07 0.35 0.19 0.06 0.09 -0.24 -0.14 -0.09 -0.25 -0.14 -0.09 -0.01 0.01 0.00 -0.00 -0.04 -0.10 -0.18 -0.13 -0.14 0.00 0.01 0.03 0.03 0.03 0.27 -0.03 0.06 0.27 -0.01 -0.01 0.00 -0.04 0.01 -0.01 0.23 0.08 0.09 0.26 0.04 -0.02 0.02 -0.14 -0.20 0.06 -0.08 -0.19 -0.04 -0.22 -0.14 0.03 0.08 -0.09 0.01 0.17 -0.02 0.05 0.02 -0.04 -0.03 0.02 0.00 -0.07 -0.01 -0.02 -0.02 0.05 -0.06 -0.01 0.00 -0.01 -0.05 0.21 -0.27 -0.01 0.18 -0.23 -0.08 0.18 -0.31 0.01 -0.01 -0.01 0.01 -0.07 -0.02 0.23 -0.13 0.30 -0.02 -0.09 -0.05 -0.08 -0.09 -0.07 0.01 -0.01 0.00 0.01 0.01 0.05 -0.00 -0.17 -0.07 0.00 -0.01 -0.01 -0.01 -0.00 -0.12 -0.10 0.07 -0.12 0.00 0.00 -0.00 0.03 -0.03 0.01 0.09 -0.13 0.28 0.05 -0.19 0.38 -0.00 0.06 0.08 -0.04 0.01 0.05 0.05 0.10 0.03 -0.02 -0.03 0.09 0.04 -0.14 -0.01 -0.04 0.12 0.01 -0.01 -0.01 -0.00 0.06 -0.03 -0.08 -0.02 -0.03 0.06 0.01 -0.02 0.01 -0.05 0.03 -0.04 -0.02 0.02 -0.05 0.13 -0.04 0.01 -0.03 0.02 -0.03 0.33 -0.09 -0.06 -0.29 -0.01 0.14 0.01 0.05 0.06 0.08 0.02 0.12 -0.03 0.03 -0.03 -0.05 -0.01 -0.07 -0.10 0.07 0.16 -0.01 0.03 -0.00 0.36 -0.06 0.02 0.46 0.05 0.03 -0.02 -0.02 0.01 -0.01 0.03 0.01 -0.27 -0.01 0.15 -0.25 -0.03 0.10 -0.00 -0.11 -0.10 0.01 -0.05 -0.11 0.00 -0.18 -0.07 0.03 0.07 -0.05 0.12 0.03 -0.10 -0.03 0.12 -0.12 -0.03 0.02 -0.00 -0.00 -0.02 -0.09 -0.03 0.03 0.01 -0.05 0.00 0.03 -0.00 -0.00 -0.01 -0.02 0.00 -0.01 -0.05 0.02 -0.02 0.03 -0.02 0.03 0.01 0.02 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 0.02 0.01 -0.00 0.02 -0.02 0.00 0.05 0.01 0.02 0.00 0.01 -0.00 -0.04 -0.04 -0.08 0.01 0.01 0.00 0.02 0.05 0.00 -0.02 -0.01 0.01 -0.08 0.02 -0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.01 -0.02 0.02 -0.05 -0.06 -0.00 0.00 0.00 0.03 0.03 0.04 -0.07 -0.36 0.40 0.80 0.01 0.14 -0.07 -0.01 0.01 -0.03 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.03 -0.02 -0.02 -0.21 0.01 0.29 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.03 -0.02 0.02 -0.22 -0.03 0.16 -0.20 -0.00 0.05 -0.02 -0.00 0.03 -0.14 -0.04 0.06 0.02 -0.01 0.02 0.05 -0.01 0.02 0.31 0.12 -0.09 0.06 0.00 -0.19 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.08 0.04 -0.04 -0.09 0.04 -0.05 -0.06 -0.01 -0.03 -0.06 0.03 -0.01 -0.05 0.01 -0.02 -0.05 0.04 -0.01 0.02 -0.14 -0.04 -0.10 -0.01 0.25 0.02 -0.12 -0.04 0.53 0.12 -0.34 -0.05 0.02 0.05 -0.02 0.05 -0.04 -0.24 0.21 0.08 -0.08 -0.19 -0.00 0.01 0.03 0.01 0.04 0.03 0.03 0.02 -0.01 -0.02 0.16 -0.01 0.01 -0.06 -0.17 0.02 0.01 -0.11 0.05 -0.01 0.10 0.01 -0.17 -0.23 -0.05 0.01 0.07 -0.03 -0.06 0.02 -0.03 0.05 0.03 -0.04 0.20 0.07 0.02 -0.01 0.01 0.00 -0.01 -0.08 -0.02 -0.07 0.00 -0.02 -0.11 -0.03 -0.05 -0.03 0.12 -0.10 0.33 -0.09 0.05 0.29 -0.02 0.10 0.28 -0.24 0.06 -0.21 0.15 -0.02 -0.09 0.12 -0.16 -0.25 0.14 -0.00 -0.02 -0.02 0.08 -0.03 0.02 0.01 -0.09 -0.01 0.12 0.27 -0.25 -0.01 -0.01 -0.01 0.00 -0.01 -0.08 0.07 -0.15 -0.00 -0.02 0.01 -0.00 0.01 -0.15 0.03 -0.08 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.08 -0.14 -0.06 -0.01 -0.01 -0.01 -0.02 -0.05 -0.00 0.08 0.65 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.05 0.18 -0.04 0.01 0.02 -0.01 0.09 0.09 0.05 -0.09 -0.13 0.12 0.03 -0.00 0.02 0.06 -0.30 -0.21 0.02 0.27 -0.09 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.02 -0.00 0.00 -0.00 -0.02 -0.04 0.01 0.19 0.06 -0.39 0.07 0.31 0.31 -0.03 -0.02 -0.05 0.01 -0.02 0.03 -0.08 -0.01 0.00 0.02 0.02 -0.04 -0.19 -0.34 0.42 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.05 0.17 0.03 -0.01 -0.00 0.01 -0.00 -0.02 -0.02 0.01 0.23 -0.01 0.00 -0.00 -0.01 0.12 0.06 0.03 0.02 0.00 0.02 0.09 -0.05 -0.18 -0.01 -0.00 0.01 0.04 0.17 -0.01 -0.06 -0.07 0.08 -0.01 0.03 0.00 -0.05 -0.01 -0.01 -0.14 -0.16 -0.05 0.02 0.00 0.00 0.02 0.01 0.00 0.02 0.00 0.02 -0.09 -0.01 0.10 0.01 0.01 -0.00 -0.04 -0.02 0.09 -0.03 -0.08 -0.08 -0.10 -0.10 -0.20 -0.00 0.02 -0.02 0.03 -0.00 -0.01 -0.00 -0.01 0.01 0.03 0.07 -0.09 -0.02 -0.00 0.06 -0.04 -0.02 0.06 0.01 -0.05 -0.00 -0.06 -0.01 0.07 -0.00 0.00 0.01 0.01 -0.04 0.01 0.01 -0.02 -0.08 0.57 0.33 0.14 -0.00 -0.00 -0.01 -0.02 0.01 0.05 0.01 0.00 -0.01 -0.01 -0.01 -0.03 0.03 -0.01 -0.02 -0.03 0.00 -0.01 -0.03 -0.00 -0.01 0.01 0.05 0.01 0.03 0.01 -0.01 0.02 0.04 0.05 0.04 -0.01 -0.02 -0.42 -0.07 0.46 -0.01 0.01 -0.01 0.08 0.02 -0.10 0.10 0.06 0.09 -0.01 -0.01 0.01 -0.08 -0.02 -0.21 -0.13 -0.09 -0.08 0.02 0.03 0.03 -0.45 -0.02 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.15 -0.30 -0.10 -0.01 -0.01 0.00 -0.01 0.03 0.01 0.18 -0.26 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.02 -0.06 0.47 0.35 0.00 -0.03 -0.02 0.12 0.16 0.04 -0.13 -0.01 0.05 0.01 -0.01 -0.00 -0.01 0.12 0.09 0.01 -0.12 0.03 -0.00 0.01 -0.00 -0.01 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.04 0.01 -0.01 -0.03 0.05 -0.09 0.51 -0.19 0.15 -0.00 -0.00 -0.00 0.06 -0.07 0.23 -0.33 -0.04 -0.03 -0.00 0.01 0.01 0.07 0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 0.02 0.04 -0.01 -0.01 -0.01 0.02 0.03 -0.01 -0.36 -0.32 -0.04 0.00 0.00 -0.00 0.02 0.00 0.01 0.02 -0.02 0.02 0.16 0.20 -0.28 -0.01 -0.01 0.01 -0.09 -0.10 -0.05 0.11 0.13 -0.13 -0.01 -0.02 0.01 0.13 0.01 -0.00 -0.01 0.11 -0.05 0.00 0.01 -0.01 0.02 0.04 0.04 -0.01 -0.01 0.04 -0.01 -0.01 0.01 -0.00 0.01 0.01 -0.05 0.01 0.04 -0.05 -0.01 -0.03 -0.11 0.16 -0.06 -0.01 0.01 0.03 0.03 0.01 0.00 -0.03 0.01 0.01 -0.19 -0.12 0.16 -0.12 0.24 -0.03 -0.22 0.22 -0.11 -0.02 0.02 0.00 -0.08 0.30 0.03 -0.03 -0.00 -0.05 -0.16 -0.19 -0.06 0.00 -0.01 -0.01 0.05 0.10 -0.00 -0.01 0.01 0.00 0.01 -0.10 -0.08 0.23 -0.09 0.09 0.23 -0.05 0.08 0.25 -0.09 0.07 0.14 -0.02 0.03 0.05 -0.11 -0.02 0.14 -0.03 0.04 -0.14 -0.15 -0.08 -0.32 -0.07 0.17 -0.13 -0.08 -0.09 -0.08 0.03 0.05 -0.01 -0.00 -0.00 0.04 0.01 -0.08 0.05 0.05 0.07 0.23 0.07 -0.06 -0.01 -0.01 -0.03 -0.07 -0.03 -0.03 0.03 -0.00 -0.01 0.10 0.03 -0.04 0.24 0.15 0.13 0.24 0.09 0.13 -0.01 -0.02 0.03 0.14 0.19 0.12 0.02 0.02 0.02 0.09 0.07 0.03 -0.02 -0.02 -0.00 0.07 0.08 0.03 0.01 -0.01 -0.00 0.01 0.13 0.05 -0.23 0.09 -0.09 -0.25 0.06 -0.11 -0.19 0.01 -0.07 0.08 -0.01 0.02 0.07 0.02 0.05 0.09 -0.04 0.05 -0.11 -0.24 -0.08 -0.42 -0.26 0.10 -0.12 -0.03 -0.11 -0.13 -0.00 0.11 -0.02 0.02 0.01 -0.14 -0.03 0.23 0.22 -0.36 -0.12 0.01 -0.00 -0.00 -0.03 0.04 -0.11 0.24 0.06 0.05 0.03 0.01 -0.04 -0.29 -0.35 0.37 0.02 -0.01 0.01 0.02 -0.02 0.01 0.00 0.09 -0.01 0.01 -0.01 -0.00 -0.00 0.02 0.01 0.06 -0.26 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.00 -0.06 -0.30 0.03 -0.02 -0.01 -0.01 0.03 0.19 -0.02 -0.09 0.02 0.02 -0.00 -0.02 -0.00 0.07 0.00 -0.01 0.14 0.23 0.04 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.04 -0.01 -0.00 -0.10 0.10 -0.18 0.40 -0.08 0.19 -0.01 -0.00 0.00 -0.08 0.06 -0.23 0.17 -0.01 -0.01 -0.04 -0.01 -0.02 0.44 0.03 0.06 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.08 0.36 0.04 -0.01 0.00 0.00 -0.02 -0.00 0.02 0.27 0.00 0.03 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.01 -0.02 -0.13 0.11 0.43 0.03 0.01 0.01 -0.02 -0.15 0.02 0.04 -0.04 0.02 0.01 -0.00 0.00 -0.05 -0.05 -0.02 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 0.03 -0.01 0.02 0.02 -0.04 0.09 -0.30 0.06 -0.12 0.00 0.01 -0.00 0.06 -0.15 0.25 -0.00 0.10 0.11 -0.01 0.01 -0.03 -0.01 -0.19 0.25 0.01 0.00 0.00 0.01 0.01 0.02 -0.02 0.19 -0.00 -0.01 0.01 -0.03 0.03 0.00 0.01 -0.32 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.04 -0.13 0.36 0.44 -0.01 -0.00 0.01 -0.08 -0.04 -0.06 0.09 0.07 -0.09 -0.01 0.01 0.00 0.17 -0.14 -0.14 -0.10 0.17 -0.15 -0.00 -0.00 -0.01 0.08 0.05 0.02 -0.02 -0.04 0.11 -0.00 -0.00 0.00 -0.03 0.02 -0.01 0.44 -0.20 0.07 0.22 -0.08 0.07 0.01 -0.01 0.01 -0.03 -0.08 -0.01 0.18 0.20 0.20 -0.01 -0.01 0.01 -0.02 0.10 -0.14 0.01 0.01 0.01 0.02 0.03 0.01 -0.00 -0.11 0.00 -0.04 0.02 -0.06 -0.01 0.00 0.00 0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.03 -0.08 -0.23 0.08 0.00 -0.01 -0.00 0.01 0.05 -0.02 -0.01 0.03 -0.01 0.01 0.01 0.01 0.26 0.10 0.02 -0.35 -0.22 -0.25 -0.02 -0.01 -0.02 0.19 0.15 0.10 -0.06 -0.13 0.24 -0.00 -0.00 0.00 -0.02 0.03 -0.01 0.32 -0.17 0.12 0.13 -0.10 -0.01 -0.03 0.04 -0.03 0.12 0.26 0.13 0.10 -0.05 -0.08 0.01 0.01 -0.01 -0.03 -0.04 0.05 -0.01 -0.01 -0.02 -0.06 -0.01 0.09 -0.30 -0.24 0.28 0.05 -0.02 0.03 0.01 -0.02 0.00 -0.13 0.10 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 -0.07 0.05 0.16 0.00 0.00 0.01 -0.17 0.07 -0.20 0.21 -0.04 -0.08 0.01 0.01 0.01 -0.29 -0.07 0.02 0.03 -0.19 0.10 0.02 0.01 0.02 -0.21 -0.13 -0.07 0.04 0.16 -0.18 0.01 0.00 -0.01 0.01 0.01 0.01 -0.14 0.05 0.04 -0.07 -0.02 -0.06 0.02 -0.02 -0.00 0.00 0.17 -0.08 -0.02 -0.28 -0.32 0.01 0.01 -0.02 0.05 -0.06 0.10 0.01 0.01 0.00 0.03 0.09 0.08 -0.28 -0.14 0.27 -0.10 0.03 -0.11 -0.03 -0.02 0.00 0.14 0.13 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.02 0.04 0.11 -0.04 0.01 -0.01 0.01 -0.11 0.03 -0.14 0.13 -0.05 -0.04 -0.01 -0.01 -0.01 0.21 0.24 0.12 0.05 0.06 0.02 -0.03 -0.01 -0.01 0.35 0.21 0.11 -0.04 -0.29 0.17 0.01 0.00 -0.01 0.01 0.02 -0.01 -0.05 -0.04 0.16 0.07 -0.19 -0.12 0.00 -0.01 0.01 -0.03 -0.23 0.06 -0.13 0.14 0.17 -0.01 -0.00 -0.01 0.01 -0.09 0.12 -0.01 0.01 0.00 0.01 -0.02 -0.05 0.04 0.16 -0.06 0.00 0.00 0.03 0.00 -0.02 -0.02 0.01 0.34 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.02 0.13 0.01 0.01 -0.01 0.00 0.02 -0.10 0.05 -0.02 0.15 -0.06 -0.01 -0.02 -0.01 0.01 0.50 0.37 0.09 -0.31 0.21 0.00 0.00 0.00 -0.07 -0.02 0.01 0.02 0.01 -0.10 -0.01 0.00 0.01 -0.01 -0.02 -0.00 -0.22 0.16 -0.20 0.15 0.06 0.15 0.02 -0.02 0.03 0.12 0.15 0.20 0.32 -0.12 -0.18 0.02 0.01 0.03 -0.29 0.03 -0.07 -0.00 0.00 0.00 0.03 0.01 -0.04 0.24 -0.09 -0.19 -0.02 0.01 -0.00 0.02 -0.03 0.00 -0.22 0.20 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.03 -0.02 -0.13 -0.22 0.21 -0.01 -0.00 -0.00 -0.07 -0.31 0.05 0.13 0.21 -0.19 -0.01 0.00 -0.00 0.01 0.08 0.05 0.04 -0.03 0.05 -0.00 -0.00 -0.00 0.04 0.02 0.01 0.00 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.07 -0.03 0.00 -0.08 0.05 -0.00 -0.03 0.07 0.02 -0.10 -0.10 -0.17 0.00 -0.10 -0.12 0.01 0.02 -0.01 -0.03 -0.04 0.06 -0.01 0.00 -0.00 -0.05 -0.12 -0.11 -0.16 -0.12 0.14 0.15 -0.02 0.11 -0.02 -0.01 0.02 0.22 0.06 0.03 0.00 -0.00 -0.00 0.01 0.02 -0.00 0.01 0.01 0.01 0.03 -0.01 -0.06 0.01 -0.01 0.00 -0.02 -0.24 0.06 0.01 0.41 -0.21 -0.01 -0.02 0.01 0.36 0.03 -0.03 -0.14 0.16 -0.19 0.03 0.00 -0.01 -0.30 -0.16 -0.07 -0.03 0.31 0.09 -0.01 -0.00 0.01 -0.01 -0.02 0.00 -0.05 0.06 -0.13 0.03 0.09 0.10 -0.04 0.05 -0.04 0.02 -0.17 0.16 0.16 -0.07 -0.12 -0.00 -0.02 0.01 0.20 0.13 -0.15 -0.01 0.01 -0.01 -0.05 -0.06 0.02 -0.09 -0.04 0.09 0.06 -0.01 0.04 0.02 -0.01 -0.02 -0.22 0.06 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.08 -0.07 0.15 0.01 -0.03 0.01 0.15 0.60 -0.07 -0.20 0.03 0.10 -0.02 -0.02 -0.00 0.26 0.22 0.11 0.14 0.20 0.07 0.01 0.00 0.00 -0.13 -0.07 -0.03 -0.00 0.10 -0.02 0.00 0.01 -0.00 -0.03 -0.02 -0.01 0.32 -0.12 -0.10 -0.02 0.16 0.12 0.02 -0.04 0.01 -0.10 -0.25 -0.10 -0.03 0.17 0.19 -0.00 0.00 0.01 -0.05 0.02 -0.03 0.00 0.00 -0.00 0.04 0.05 0.02 -0.01 -0.07 0.02 -0.09 0.02 -0.05 -0.01 0.00 0.01 0.13 0.06 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.05 -0.02 0.01 -0.02 0.01 -0.12 -0.04 -0.13 0.15 0.22 -0.19 -0.01 -0.01 -0.01 -0.08 -0.03 -0.02 0.41 0.40 0.24 -0.01 0.00 0.01 0.13 0.07 0.03 0.04 -0.19 -0.18 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.18 -0.09 0.04 0.00 -0.00 -0.00 0.13 -0.21 0.12 0.07 0.09 0.10 0.03 -0.08 -0.10 -0.00 0.01 -0.03 0.09 -0.02 0.04 -0.00 0.01 0.02 0.16 0.02 -0.32 -0.21 -0.07 0.18 -0.12 0.02 0.07 0.02 -0.01 -0.01 -0.13 -0.04 -0.02 -0.00 0.00 -0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.04 -0.01 -0.00 -0.01 0.32 -0.17 0.41 -0.40 0.22 0.10 0.00 0.01 -0.00 -0.12 -0.07 -0.03 0.08 0.02 0.06 -0.01 0.00 -0.00 0.10 0.06 0.03 0.03 -0.13 -0.09 -0.02 -0.00 0.02 0.01 0.01 0.00 -0.24 0.10 0.02 0.03 -0.08 -0.05 -0.06 0.12 -0.05 -0.09 -0.29 -0.05 0.02 -0.05 -0.07 0.00 -0.01 -0.00 0.05 0.01 -0.02 0.01 0.00 0.01 -0.06 -0.12 0.01 -0.06 -0.03 0.06 0.07 0.01 -0.08 0.01 0.00 0.01 0.04 0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.01 0.02 0.28 -0.09 -0.07 0.51 -0.22 0.02 0.03 0.00 -0.37 -0.25 -0.12 -0.12 -0.29 -0.02 -0.02 -0.01 -0.00 0.15 0.09 0.04 -0.01 -0.10 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.07 0.02 -0.02 0.01 -0.00 -0.12 0.29 -0.03 0.17 0.64 0.01 -0.11 0.07 0.12 -0.01 -0.01 0.00 0.05 0.01 -0.01 0.01 0.00 0.01 -0.12 -0.20 0.02 0.15 0.17 -0.15 0.22 -0.01 -0.13 -0.01 -0.04 -0.00 0.05 0.03 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.03 0.00 0.03 0.09 -0.05 0.00 -0.01 -0.00 0.09 0.15 0.04 -0.10 0.29 -0.10 -0.00 -0.01 -0.01 0.01 0.03 0.02 0.10 0.12 0.04 -0.01 -0.01 -0.00 0.08 0.06 0.04 -0.04 -0.01 0.12 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.05 -0.02 -0.01 0.02 0.02 0.03 -0.19 0.47 -0.02 -0.05 -0.29 0.04 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.04 -0.02 0.02 0.01 -0.02 0.02 -0.20 -0.24 0.10 -0.12 -0.11 0.11 0.36 -0.02 -0.25 0.01 0.02 -0.01 -0.09 -0.03 -0.01 0.00 -0.01 -0.00 0.04 -0.01 0.01 0.00 0.01 -0.00 -0.02 -0.05 0.04 0.01 0.03 -0.02 0.07 -0.32 0.18 -0.09 -0.23 0.16 -0.00 -0.00 -0.01 -0.07 0.02 0.02 0.12 0.02 0.10 -0.02 -0.00 0.00 0.08 0.07 0.06 -0.03 -0.03 0.07 -0.02 -0.01 0.02 0.02 -0.03 -0.01 -0.40 0.21 -0.15 0.02 0.06 0.06 0.03 -0.01 0.07 0.05 0.18 0.01 -0.09 0.42 0.49 0.03 0.01 -0.01 -0.06 0.02 -0.04 -0.00 0.00 -0.00 0.02 0.00 -0.05 -0.29 -0.31 0.29 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.03 -0.02 -0.05 0.04 -0.00 0.00 0.00 0.02 -0.03 0.03 -0.03 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.05 0.12 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.24 0.15 0.74 -0.01 -0.05 -0.00 0.01 -0.04 -0.04 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.18 0.19 -0.14 0.03 0.04 -0.03 0.10 0.02 -0.34 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.03 0.14 0.08 0.02 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.04 0.10 -0.07 0.06 -0.02 -0.02 0.00 -0.00 -0.01 -0.07 -0.01 0.00 0.04 -0.01 0.04 0.01 -0.01 0.01 -0.02 -0.05 -0.03 -0.05 0.15 0.18 -0.12 -0.02 0.11 -0.01 0.00 -0.00 0.08 -0.04 0.01 0.02 -0.00 0.01 -0.00 -0.18 -0.17 -0.01 -0.08 0.01 0.01 -0.03 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.07 0.02 0.02 -0.02 -0.03 -0.03 0.23 0.00 0.00 -0.00 -0.02 0.02 -0.00 0.00 0.00 0.01 -0.04 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.03 -0.03 0.00 0.00 -0.00 -0.03 -0.25 -0.00 0.02 0.23 0.02 0.18 0.01 -0.02 -0.03 0.06 0.02 0.02 -0.19 0.32 0.75 0.03 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.10 0.07 0.27 -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 0.00 -0.02 -0.10 -0.37 -0.38 0.02 0.01 -0.02 0.26 -0.08 0.63 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.12 0.08 -0.13 0.13 -0.13 0.02 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.02 0.10 0.12 0.09 0.01 -0.20 -0.08 -0.03 -0.01 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.07 0.20 0.29 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.06 -0.16 0.21 0.69 -0.01 -0.00 0.01 -0.14 -0.06 0.48 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.11 -0.08 0.12 -0.13 0.12 -0.02 0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.02 -0.00 0.02 -0.00 0.00 -0.01 0.02 0.02 0.01 -0.01 -0.04 0.05 -0.03 -0.00 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.02 0.02 0.03 0.00 -0.00 0.00 0.05 -0.04 0.25 0.30 0.01 0.03 0.04 -0.04 0.00 -0.44 0.14 -0.32 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.23 0.53 0.26 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.22 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.07 0.23 -0.13 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.02 0.02 -0.03 0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.06 -0.24 -0.22 0.63 0.16 0.46 0.40 0.04 -0.07 0.02 0.01 -0.00 0.03 0.08 0.00 -0.00 -0.01 0.00 -0.00 0.07 -0.04 0.07 0.00 0.00 -0.00 -0.07 -0.04 0.02 0.04 -0.06 -0.05 0.01 0.04 -0.03 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.02 0.05 -0.04 0.00 0.00 -0.00 -0.03 -0.00 -0.03 -0.04 0.01 0.02 -0.01 0.01 -0.00 0.07 -0.05 -0.05 0.04 -0.07 0.05 0.00 0.01 -0.00 -0.07 -0.03 -0.01 0.01 -0.09 0.05 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.03 0.06 -0.14 0.00 -0.09 -0.06 0.01 -0.01 0.00 -0.00 -0.01 0.03 0.64 0.07 0.13 -0.02 0.02 0.00 0.22 -0.06 0.16 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.10 -0.29 -0.12 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.01 0.16 0.42 -0.32 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.06 -0.03 -0.04 0.04 -0.05 0.05 0.00 0.01 -0.00 -0.06 -0.03 -0.01 0.00 -0.08 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.01 0.03 0.02 -0.05 0.01 -0.01 0.01 -0.01 0.03 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.04 0.05 -0.00 0.00 -0.01 -0.00 0.03 -0.03 0.03 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.07 -0.02 0.02 0.57 0.32 0.23 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.08 0.03 0.01 -0.01 0.10 -0.06 0.44 0.00 -0.53 0.00 -0.00 -0.01 -0.04 -0.03 0.10 0.03 0.08 0.07 -0.10 0.16 -0.06 0.00 -0.02 0.02 0.11 0.01 0.01 -0.00 0.00 -0.00 0.03 -0.01 0.03 -0.01 -0.00 0.00 0.20 0.16 -0.06 0.01 -0.04 -0.01 0.01 -0.14 0.13 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.10 -0.06 -0.04 -0.01 -0.00 0.00 0.03 0.07 -0.05 -0.00 -0.00 0.00 0.04 0.02 0.03 0.06 -0.02 -0.02 0.00 -0.01 0.01 -0.04 0.05 0.04 -0.07 0.07 -0.08 -0.02 -0.05 0.01 0.47 0.19 0.05 -0.04 0.61 -0.33 -0.08 -0.00 0.10 0.00 0.00 0.00 0.01 0.01 -0.04 -0.01 -0.03 -0.03 -0.02 0.04 -0.01 0.16 -0.08 0.68 -0.13 -0.02 -0.04 -0.01 0.01 -0.00 0.14 -0.04 0.10 0.00 -0.00 0.00 0.02 0.03 -0.02 0.07 -0.17 -0.08 -0.01 -0.01 0.01 -0.04 0.01 -0.04 0.57 -0.15 0.01 0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.06 -0.11 0.11 -0.01 -0.00 -0.00 0.06 0.03 0.06 0.08 -0.00 -0.06 -0.00 0.00 -0.00 0.04 -0.04 -0.04 0.03 -0.05 0.05 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.02 -0.02 0.05 0.01 0.03 0.03 -0.28 0.57 -0.12 -0.02 -0.00 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 0.42 0.24 -0.25 -0.01 0.02 0.01 -0.28 -0.10 0.18 0.00 -0.00 0.00 -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 -0.01 -0.00 0.01 0.06 0.05 0.05 0.12 -0.03 -0.04 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.19 -0.09 -0.03 0.00 -0.24 0.13 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.02 -0.06 -0.00 -0.07 -0.05 -0.03 0.06 -0.01 -0.00 0.05 -0.06 -0.08 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.08 0.02 -0.03 0.01 0.01 -0.00 -0.04 -0.03 0.02 0.00 -0.00 0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.04 0.03 0.02 -0.00 0.00 -0.16 -0.07 -0.16 -0.20 0.04 0.10 -0.05 0.04 -0.01 0.50 -0.26 -0.31 0.24 -0.42 0.40 -0.00 -0.01 0.00 0.08 0.03 0.01 -0.03 0.13 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.02 -0.14 -0.03 -0.04 -0.00 -0.13 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 0.00 -0.06 0.15 0.05 -0.05 0.05 0.04 0.30 -0.00 0.01 0.00 -0.00 0.01 -0.06 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.06 -0.00 -0.01 0.41 0.18 0.40 0.53 -0.10 -0.26 -0.02 0.01 -0.00 0.18 -0.09 -0.11 0.08 -0.15 0.14 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.03 -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 -0.07 -0.15 -0.14 0.01 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.01 0.00 0.26 0.49 0.05 0.01 -0.01 -0.01 0.69 -0.08 0.11 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.13 -0.06 -0.13 -0.22 0.07 0.08 0.00 -0.00 0.00 -0.05 0.02 0.03 -0.02 0.03 -0.04 -0.01 0.01 -0.01 -0.05 0.01 0.02 0.01 -0.18 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.05 0.10 -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 0.04 -0.08 0.01 -0.50 0.42 -0.30 0.00 0.01 -0.01 -0.02 0.65 0.10 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.02 -0.01 -0.06 0.01 -0.03 0.00 -0.00 0.00 0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.04 0.04 0.01 0.09 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 0.06 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 -0.05 -0.03 -0.02 0.53 -0.35 0.23 -0.00 0.00 0.00 0.08 0.71 0.08 -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 0.04 -0.01 0.01 0.04 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.03 0.01 0.05 0.05 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 0.14 0.05 -0.06 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.13 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.03 0.04 0.05 -0.02 -0.03 -0.06 -0.01 -0.01 -0.03 0.06 -0.03 0.94 0.11 0.20 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.85 0.32 -0.36 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 0.02 -0.06 0.05 -0.02 0.00 -0.00 0.00 -0.00 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.02 -0.03 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.03 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.75 -0.19 -0.21 0.01 0.26 -0.21 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.05 0.00 -0.06 0.00 0.01 0.00 -0.05 0.01 0.01 -0.02 -0.00 0.13 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.07 -0.01 0.03 -0.01 -0.01 -0.02 -0.03 0.01 0.02 0.19 0.19 0.37 0.00 0.00 -0.00 0.01 -0.03 0.05 -0.03 0.01 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 0.06 0.15 0.08 -0.02 -0.03 0.04 -0.02 -0.01 0.01 -0.11 0.03 0.04 -0.01 -0.46 0.38 0.01 -0.00 0.01 -0.00 0.03 0.03 0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.16 0.01 -0.17 0.00 0.01 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 0.03 -0.02 -0.10 0.02 -0.04 -0.03 -0.01 -0.03 0.12 -0.05 -0.13 0.29 0.28 0.55 -0.00 -0.00 0.01 -0.02 0.07 -0.11 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 -0.14 -0.07 0.02 0.02 -0.03 -0.01 -0.00 0.01 -0.34 0.09 0.10 0.01 0.36 -0.29 -0.02 0.00 -0.02 0.01 -0.07 -0.06 0.00 -0.00 0.00 -0.04 0.02 -0.02 0.30 -0.01 0.31 0.00 0.01 0.00 0.02 -0.01 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.07 -0.02 0.03 -0.03 -0.00 -0.00 0.33 -0.13 -0.33 0.16 0.17 0.33 0.00 -0.00 0.00 -0.01 0.06 -0.09 -0.02 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.13 0.31 0.15 -0.03 -0.05 0.05 -0.01 -0.00 0.00 0.31 -0.08 -0.10 -0.00 -0.15 0.12 -0.01 0.00 -0.00 0.01 -0.04 -0.03 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.09 -0.00 0.09 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.05 0.53 -0.19 -0.49 -0.15 -0.13 -0.25 0.00 0.00 -0.01 0.02 -0.08 0.11 -0.06 0.03 0.06 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.19 0.47 0.21 -0.05 -0.07 0.08 0.00 0.00 -0.00 -0.20 0.05 0.06 -0.00 0.35 -0.29 0.02 -0.01 0.02 -0.01 0.11 0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.37 0.00 -0.38 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 0.06 -0.02 0.03 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.10 -0.21 0.07 0.22 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.04 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.14 0.35 0.15 -0.05 -0.07 0.09 0.00 0.00 -0.00 0.09 -0.02 -0.03 0.00 -0.09 0.08 -0.03 0.01 -0.02 0.01 -0.08 -0.07 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.40 -0.00 0.42 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.25 0.09 0.23 0.02 0.02 0.03 0.02 -0.02 -0.00 -0.05 0.21 -0.30 -0.28 0.10 0.30 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.05 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.18 0.43 0.19 -0.05 -0.07 0.07 -0.00 -0.00 0.00 -0.10 0.02 0.03 -0.00 0.08 -0.07 -0.01 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.17 0.00 0.18 -0.00 -0.00 -0.00 0.01 -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 0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.14 0.05 0.13 0.08 0.07 0.13 -0.02 0.03 -0.01 0.08 -0.33 0.48 0.31 -0.11 -0.35 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.07 -0.16 -0.07 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.11 0.03 0.04 0.00 -0.08 0.07 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.01 -0.02 -0.00 -0.00 -0.01 -0.04 0.01 0.03 0.05 0.05 0.09 0.02 0.01 -0.06 0.11 -0.39 0.53 -0.46 0.18 0.48 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.01 -0.01 -0.26 0.11 0.63 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.46 -0.35 -0.44 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.06 0.07 -0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.07 0.06 -0.00 -0.04 -0.04 -0.11 0.68 0.50 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.12 -0.02 0.11 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.44 -0.06 0.17 -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 -0.01 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 0.01 0.02 -0.02 -0.03 -0.08 -0.05 -0.18 -0.23 0.31 -0.00 -0.00 -0.00 0.03 -0.01 0.00 -0.02 -0.09 0.07 0.00 0.02 0.02 0.04 -0.26 -0.19 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.01 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.37 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.01 -0.02 0.68 -0.10 0.27 -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 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.03 -0.03 -0.05 -0.12 -0.07 -0.29 -0.37 0.51 0.00 0.00 -0.00 -0.09 0.02 0.01 0.00 0.02 -0.02 0.00 -0.00 -0.00 -0.01 0.07 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.04 -0.03 0.69 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.02 0.03 0.09 0.06 0.22 0.28 -0.38 -0.00 -0.00 0.00 -0.09 0.02 0.01 -0.01 -0.05 0.04 0.00 0.02 0.02 0.05 -0.28 -0.20 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.01 -0.05 -0.00 0.00 0.00 0.01 -0.00 -0.04 -0.04 -0.02 0.60 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 -0.01 0.42 -0.06 0.16 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.02 -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 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.01 0.02 -0.05 0.03 -0.33 0.80 -0.49 -0.05 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.07 -0.30 0.10 0.65 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.46 0.33 0.39 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 1735.59096 4431.46546 4900.27637 1.0 -5.6E-4 -0.00232 5.4E-4 0.99995 -0.00956 0.00232 0.00956 0.99995 asymmetric 1 0.04990 0.01955 0.01768 1.03984 0.40726 0.36829 623601.6 30.24 63.07 66.86 76.86 103.99 106.52 117.64 123.81 134.29 143.82 215.07 231.07 236.87 244.36 279.68 286.85 308.52 319.58 337.21 376.32 385.02 420.48 448.59 482.95 491.29 505.92 515.53 566.53 583.98 617.00 651.35 724.30 739.59 788.58 812.89 817.10 867.64 909.85 931.19 974.05 1016.16 1115.57 1142.52 1158.92 1269.21 1303.70 1373.41 1572.29 1893.61 2336.30 2339.77 2345.17 2353.79 2366.89 2374.78 2391.20 2452.49 2476.61 2589.06 3426.09 3719.65 4633.46 4688.22 5075.39 5137.72 5146.60 5192.97 5231.55 5268.59 5288.54 5358.52 5489.81 5551.72 5553.69 5557.85 5560.71 5586.41 5628.66 0.237517 0.260060 0.261004 0.186053 -688.422078 -688.399536 -688.398591 -688.473542 163.190 75.861 157.748 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 32.000 161.413 69.899 84.572 1 0.593 1.986 6.536 2 0.595 1.980 5.078 3 0.595 1.979 4.962 4 0.596 1.976 4.686 5 0.598 1.967 4.090 6 0.599 1.966 4.043 7 0.600 1.962 3.848 8 0.601 1.959 3.748 9 0.602 1.954 3.589 10 0.604 1.949 3.455 11 0.618 1.903 2.679 12 0.622 1.891 2.543 13 0.623 1.886 2.496 14 0.625 1.880 2.437 15 0.635 1.848 2.186 16 0.637 1.841 2.139 17 0.644 1.819 2.006 18 0.648 1.807 1.942 19 0.654 1.788 1.845 20 0.669 1.743 1.651 21 0.673 1.733 1.612 22 0.688 1.688 1.461 23 0.700 1.651 1.353 24 0.717 1.604 1.233 25 0.721 1.593 1.205 26 0.728 1.572 1.159 27 0.733 1.558 1.129 28 0.761 1.484 0.986 29 0.771 1.457 0.941 30 0.790 1.407 0.862 31 0.811 1.355 0.788 32 0.859 1.242 0.650 33 0.869 1.219 0.624 34 0.903 1.144 0.548 35 0.921 1.107 0.514 36 0.924 1.101 0.508 37 0.961 1.025 0.444 0.263999e-85 -85.578398 -197.051543 0.469774e+24 23.671889 54.506538 0.146725e-99 -99.833497 -229.875123 1 0.985577e+01 0.993691 2.288057 2 0.471864e+01 0.673817 1.551521 3 0.444980e+01 0.648340 1.492859 4 0.386825e+01 0.587515 1.352802 5 0.285254e+01 0.455231 1.048208 6 0.278406e+01 0.444679 1.023912 7 0.251806e+01 0.401066 0.923489 8 0.239092e+01 0.378566 0.871680 9 0.220154e+01 0.342726 0.789156 10 0.205309e+01 0.312408 0.719345 11 0.135668e+01 0.132477 0.305040 12 0.125857e+01 0.099876 0.229974 13 0.122620e+01 0.088561 0.203920 14 0.118665e+01 0.074323 0.171135 15 0.102794e+01 0.011968 0.027558 16 0.100036e+01 0.000156 0.000359 17 0.924586e+00 -0.034052 -0.078409 18 0.889725e+00 -0.050744 -0.116843 19 0.838745e+00 -0.076370 -0.175848 20 0.742022e+00 -0.129583 -0.298376 21 0.723079e+00 -0.140814 -0.324237 22 0.653541e+00 -0.184727 -0.425350 23 0.605848e+00 -0.217636 -0.501126 24 0.554683e+00 -0.255955 -0.589358 25 0.543290e+00 -0.264968 -0.610111 26 0.524134e+00 -0.280558 -0.646008 27 0.512117e+00 -0.290631 -0.669202 28 0.454716e+00 -0.342259 -0.788081 29 0.437229e+00 -0.359291 -0.827299 30 0.406675e+00 -0.390752 -0.899741 31 0.377966e+00 -0.422547 -0.972951 32 0.325488e+00 -0.487465 -1.122429 33 0.315723e+00 -0.500694 -1.152890 34 0.286851e+00 -0.542344 -1.248793 35 0.273752e+00 -0.562643 -1.295533 36 0.271559e+00 -0.566136 -1.303575 37 0.246837e+00 -0.607589 -1.399025 0.261089e+10 9.416789 21.682958 1 0.103684e+02 1.015714 2.338767 2 0.524506e+01 0.719750 1.657287 3 0.497780e+01 0.697038 1.604989 4 0.440043e+01 0.643495 1.481703 5 0.339602e+01 0.530971 1.222606 6 0.332861e+01 0.522262 1.202554 7 0.306722e+01 0.486745 1.120772 8 0.294265e+01 0.468738 1.079309 9 0.275760e+01 0.440532 1.014361 10 0.261310e+01 0.417155 0.960536 11 0.194588e+01 0.289117 0.665716 12 0.185425e+01 0.268168 0.617480 13 0.182422e+01 0.261078 0.601154 14 0.178769e+01 0.252292 0.580923 15 0.164309e+01 0.215662 0.496581 16 0.161836e+01 0.209074 0.481410 17 0.155112e+01 0.190646 0.438979 18 0.152059e+01 0.182013 0.419101 19 0.147647e+01 0.169225 0.389654 20 0.139476e+01 0.144500 0.332723 21 0.137911e+01 0.139600 0.321442 22 0.132287e+01 0.121517 0.279804 23 0.128553e+01 0.109081 0.251168 24 0.124678e+01 0.095788 0.220561 25 0.123835e+01 0.092844 0.213782 26 0.122437e+01 0.087914 0.202429 27 0.121573e+01 0.084836 0.195341 28 0.117585e+01 0.070350 0.161987 29 0.116421e+01 0.066030 0.152039 30 0.114450e+01 0.058617 0.134971 31 0.112678e+01 0.051841 0.119368 32 0.109661e+01 0.040052 0.092223 33 0.109134e+01 0.037959 0.087405 34 0.107644e+01 0.031990 0.073660 35 0.107004e+01 0.029398 0.067692 36 0.106899e+01 0.028972 0.066710 37 0.105761e+01 0.024325 0.056011 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.219762e+07 6.341953 14.602887 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2406 -2.1753 -0.6615 2.2864 20.1337 -46.0581 -38.0637 0.2439 -3.8434 -2.9935 41.4631 -24.7287 -16.7344 0.2439 -3.8434 -2.9935 -132.5187 -2.6342 20.2284 -7.7204 -65.1174 11.0445 28.5839 -4.9150 -37.8403 1.9966 -360.3433 -614.5996 -267.2504 306.7762 -47.0337 -100.8067 -2.5343 -27.7206 -12.0644 -327.0330 -304.4000 -146.6446 -46.3129 -14.0854 5.8556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6595954 1.351E-9 1.002E-5 0.2375173 0.2600599 -688.3995355 -688.3985913 -688.4735424 14.6235964,4.0404152,-18.6640116,21.0090418,0.3013365,-1.9925478 C01 [X(H19O9)] -0.1860688 0.0944221 0.8749902 -0.6561757 -0.0662966 0.0105821 -0.0685493 -0.653359 0.0879696 -0.0148845 0.1080759 -0.7620155 0.2897482 0.0385347 0.1004434 0.0341879 0.2838513 -0.0094384 0.1004872 -0.0078424 0.5740703 0.2922597 0.0355837 0.0063474 0.0614378 0.2939887 -0.0063389 0.0366355 -0.0243143 0.3235239 1.0150441 0.3761401 0.2623335 0.3143444 0.4548374 0.1271342 0.2553525 0.1457728 0.3376936 0.7333919 0.087989 -0.099956 0.0790657 0.2414315 -0.0112523 -0.0943426 -0.0140406 0.3123419 0.285104 -0.1084867 0.0260029 -0.1084788 0.5553278 -0.1533405 0.0274543 -0.1548541 0.375948 -0.7762323 -0.0382275 -0.0538747 -0.0034435 -0.6640451 -0.1279346 -0.0678765 -0.0872253 -0.6502063 0.3183745 -0.0108729 0.0230541 -0.0381298 0.3089055 0.0555449 0.0280693 0.0119486 0.2826006 -0.8643851 -0.3917819 -0.0950304 -0.4142556 -0.9523941 0.0737056 -0.0936768 0.0644587 -1.1389425 0.490407 0.4099079 -0.2244394 0.506342 1.1419447 -0.4309846 -0.2943575 -0.4821764 0.5049479 0.2878562 -0.0115951 0.0260082 -0.0088458 0.516373 0.1636364 0.0300426 0.1629328 0.3573807 0.2959872 0.0200209 0.1785765 0.0281277 0.31512 0.2082194 0.2536223 0.2188053 1.4287445 -0.7902294 -0.0068173 0.0034859 -0.0752973 -0.6688553 -0.0200268 0.0106757 -0.0281084 -0.7273659 0.3250468 -0.0330486 0.0024815 0.0171814 0.2326902 0.0122142 -0.0032161 0.0240521 0.3288197 -0.7328164 -0.1278412 -0.0777275 -0.096408 -0.6115136 0.0301751 -0.0735057 0.0206732 -0.6519224 0.2645416 -0.01369 -0.0141713 -0.0355419 0.3258062 -0.0377631 -0.025465 -0.0370623 0.3599802 -0.701186 0.0862512 0.0715479 0.0636768 -0.7703334 0.0186268 0.0861146 0.0568552 -0.660971 0.2736099 -0.03719 -0.0218763 -0.0067386 0.3232384 -0.0060042 -0.0488135 -0.0377242 0.3206292 -0.8028195 -0.1621702 0.1286151 -0.2053169 -1.022083 0.1007165 0.1547695 0.109363 -0.7323028 0.7017764 0.1036629 -0.1136099 0.0347244 0.2443152 0.0072446 -0.1272676 -0.0180752 0.3467717 0.2694311 -0.0644565 0.0182862 -0.0019675 0.6379924 0.1721258 0.0410366 0.2044645 0.3858291 -0.8129787 -0.1211307 -0.0006456 -0.1264143 -0.8394528 0.0290383 0.0099429 0.0449228 -0.6593836 0.2915238 -0.1136837 0.0934847 -0.0683161 0.4137074 -0.1101195 0.0655486 -0.1021305 0.439402 0.584513 0.026953 -0.1169705 -0.0339806 0.2343278 0.0327285 -0.0926022 0.0109311 0.3526435 -0.7181252 -0.2479721 0.0661855 -0.2379491 -0.8649353 -0.0692948 -0.0261903 -0.0986555 -0.9362332 0.327045 0.008109 -0.0766786 -0.0196355 0.3102045 -0.0375322 -0.0500729 0.0022145 0.2740097 0.5541371 0.4009669 -0.0931143 0.4237974 0.8740365 -0.0700048 -0.0741528 -0.0648969 0.2482415 0.2551508 -0.0388584 -0.0293404 -0.013617 0.3388732 -0.029045 -0.0133277 -0.0283643 0.3657651 77.6582385|7.0173987|77.3248031|-0.2061199|-1.002553|73.508718 -0.000002003 -0.000015105 -0.000018147 0.000000711 0.000004397 0.000005225 -0.000004104 0.000004610 0.000000689 0.000010229 0.000000836 -0.000002661 -0.000003426 -0.000002671 0.000002438 -0.000001035 -0.000001576 -0.000001973 -0.000001668 0.000007307 -0.000006129 -0.000000295 0.000000123 0.000004255 0.000000032 0.000013421 -0.000002355 -0.000019127 -0.000026540 0.000023065 -0.000001656 -0.000005281 -0.000000701 -0.000001109 -0.000000835 -0.000001121 -0.000005338 0.000008711 -0.000009750 0.000002969 -0.000002420 0.000005341 0.000000384 0.000006144 -0.000003255 0.000001641 -0.000008749 -0.000004536 0.000005771 0.000000053 0.000002535 -0.000003432 -0.000001527 0.000001187 0.000008568 0.000019942 -0.000029147 0.000005812 0.000001313 0.000016015 -0.000002856 -0.000011955 0.000001502 -0.000003710 -0.000026288 -0.000014656 0.000003408 -0.000004042 0.000006095 0.000010711 0.000025512 0.000032277 0.000007654 -0.000010838 -0.000014000 -0.000002825 0.000008270 0.000000762 -0.000000801 0.000013788 0.000001544 -0.000004506 0.000003399 0.000005500 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9004,-.6357,-.7769;-2.8518,-.1672,.076;-3.7077,-.3475,-1.2178;2.3143,2.4631,.4898;-.2886,-2.7395,.2396;-2.5614,-2.3688,-.0567;-2.1282,-.3644,1.9107;-2.549,-.0815,2.7307;1.4026,2.1747,.2137;1.0855,1.3192,.715;-2.1742,-1.338,1.8847;1.3303,2.025,-.813;.5522,-2.318,-.0313;1.2236,-3.0086,-.0604;3.7798,3.0212,.9534;4.6464,2.6538,.75;-2.0861,-2.8589,.6428;-2.524,-3.7112,.7472;.5997,.1052,1.3643;-.3308,.0844,1.6581;.749,-.7497,.9132;-.3407,-.5459,-2.1021;.0777,-1.2516,-1.5813;-1.2544,-.4948,-1.7755;1.1752,1.5992,-2.1994;1.0338,2.1849,-2.9491;.5725,.81,-2.2802;3.9233,3.8384,1.4428; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9004,-.6357,-.7769;-2.8518,-.1672,.076;-3.7077,-.3475,-1.2178;2.3143,2.4631,.4898;-.2886,-2.7395,.2396;-2.5614,-2.3688,-.0567;-2.1282,-.3644,1.9107;-2.549,-.0815,2.7307;1.4026,2.1747,.2137;1.0855,1.3192,.715;-2.1742,-1.338,1.8847;1.3303,2.025,-.813;.5522,-2.318,-.0313;1.2236,-3.0086,-.0604;3.7798,3.0212,.9534;4.6464,2.6538,.75;-2.0861,-2.8589,.6428;-2.524,-3.7112,.7472;.5997,.1052,1.3643;-.3308,.0844,1.6581;.749,-.7497,.9132;-.3407,-.5459,-2.1021;.0777,-1.2516,-1.5813;-1.2544,-.4948,-1.7755;1.1752,1.5992,-2.1994;1.0338,2.1849,-2.9491;.5725,.81,-2.2802;3.9233,3.8384,1.4428; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF157 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.2160690094 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0238587763 0.000000 0.974342 0.000000 0.963937 1.561730 0.000000 6.196802 5.811891 6.861422 0.000000 3.504395 3.635011 4.419974 5.822726 0.000000 1.907058 2.224561 2.597607 6.886075 2.321886 0.000000 2.809500 1.982071 3.504675 5.454268 3.437693 2.841867 0.000000 3.568476 2.673279 4.123594 5.928586 4.287163 3.605783 0.964103 0.000000 5.234114 4.858355 5.875850 0.995252 5.197092 6.035706 4.668344 5.200122 0.000000 4.683490 4.256766 5.430292 1.693848 4.311228 5.243722 3.819942 4.385743 1.041046 0.000000 2.846825 2.258546 3.599709 6.044911 2.868057 2.231892 0.975103 1.560504 5.284444 4.365186 0.000000 4.997941 4.804756 5.583304 1.690391 5.140873 5.917941 5.008826 5.660710 1.040015 1.700793 5.555944 0.000000 3.912342 4.027955 4.841212 5.122088 0.978696 3.114112 3.843485 4.716765 4.579062 3.751089 3.473381 4.480873 0.000000 4.811534 4.969936 5.721731 5.606404 1.564900 3.838669 4.702242 5.530826 5.193602 4.398839 4.256602 5.090635 0.963563 0.000000 7.809721 7.410340 8.492563 1.635246 7.088421 8.383457 6.876192 7.269006 2.629545 3.195710 7.437729 3.180023 6.316172 6.627214 0.000000 8.372997 8.039620 9.092341 2.354355 7.328136 8.822112 7.506778 7.948526 3.322555 3.802951 7.983937 3.719560 6.487839 6.665958 0.963064 0.000000 2.760584 2.855245 3.521131 6.907239 1.846023 0.977473 2.798582 3.505383 6.139376 5.245985 1.965460 6.135350 2.776180 3.386798 8.311407 8.702144 0.000000 3.452944 3.621795 4.071467 7.848362 2.489781 1.565190 3.565304 4.136339 7.095518 6.191447 2.654767 7.084695 3.465506 3.897430 9.225196 9.587877 0.963894 0.000000 4.169494 3.694158 5.042407 3.043746 3.185260 4.258231 2.821421 3.437479 2.500322 1.459957 3.169910 2.993323 2.796751 3.480566 4.334120 4.821684 4.064442 4.970190 0.000000 3.612556 2.986898 4.456503 3.744297 3.160344 3.732841 1.869687 2.469497 3.075809 2.102421 2.339392 3.554046 3.066768 3.864636 5.100796 5.674444 3.574147 4.477252 0.976013 0.000000 4.023421 3.742462 4.956337 3.598809 2.342968 3.810677 3.069480 3.824477 3.077116 2.105419 3.136104 3.319105 1.841335 2.505125 4.838020 5.176871 3.543949 4.417072 0.978038 1.554502 0.000000 2.883850 3.345662 3.486867 4.777144 3.209045 3.526732 4.396699 5.333724 3.975399 3.667250 4.459099 3.326199 2.868052 3.560889 6.248082 6.575995 3.991268 4.785827 3.650256 3.812663 3.212660 0.000000 3.145769 3.536216 3.908858 4.805269 2.379844 3.246144 4.224626 5.182891 4.088615 3.591306 4.134198 3.590992 1.940318 2.590932 6.195672 6.446678 3.494528 4.270881 3.284800 3.527787 2.631570 0.971742 0.000000 1.930429 2.467210 2.520229 5.159024 3.167338 2.859059 3.790588 4.706652 4.259369 3.868816 3.867003 3.735746 3.103218 3.924375 6.719444 7.149150 3.482591 4.280315 3.695366 3.602439 3.362672 0.971666 1.544350 0.000000 4.860981 4.951215 5.347474 3.045628 5.188063 5.856465 5.626838 6.403182 2.491183 2.929226 6.043661 1.458640 4.520404 5.080351 4.329709 4.675556 6.211961 7.111048 3.906892 4.409455 3.922735 2.628511 3.116700 3.235302 0.000000 5.305936 5.457291 5.647341 3.680027 6.013835 6.482859 6.333631 7.087553 3.184174 3.765291 6.787328 2.162484 5.387210 5.945835 4.844449 5.191669 6.933604 7.815666 4.808235 5.244084 4.859057 3.172432 3.820307 3.714024 0.961726 0.000000 4.051104 4.269976 4.559459 3.665945 4.437315 4.986969 5.122175 5.970579 2.961535 3.081139 5.431814 2.050128 3.852610 4.464638 5.062777 5.401661 5.391879 6.260564 3.712131 4.105177 3.558330 1.644470 2.232392 2.301021 0.996275 1.597060 0.000000 8.456282 7.988459 9.101249 2.321381 7.902929 9.101082 7.382612 7.675625 3.260787 3.863866 8.010678 3.886021 7.172137 7.511985 0.963347 1.551243 9.033645 9.952289 4.998969 5.677750 5.604238 7.069014 7.059905 7.479459 5.082572 5.511068 5.853197 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.566,.9479,-1.3795;2.236,.1143,-1.761;2.9663,1.4535,-2.0959;-3.3587,-.5312,-.3257;2.0418,-.329,1.8416;3.4831,.1339,.081;1.8673,-1.7713,-1.274;2.0103,-2.5486,-1.8261;-2.4929,-.2073,-.6944;-1.6758,-.7222,-.3057;2.5496,-1.7835,-.5775;-2.3613,.8146,-.5528;1.1284,-.0971,2.1059;1.0872,-.1422,3.0675;-4.8131,-1.0674,.1952;-5.2189,-.938,1.059;3.4702,-.616,.708;4.3666,-.7271,1.0443;-.491,-1.3886,.2268;.2229,-1.6203,-.3971;-.0426,-.9852,.9967;.5692,2.102,.3518;.7385,1.525,1.1151;1.2233,1.8395,-.317;-1.992,2.189,-.2331;-2.2929,2.9706,-.7059;-1.0187,2.2762,-.0388;-5.4539,-1.5302,-.3554; 1.0398425 0.4072561 0.3682938 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 3.48D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659595431824 -688.659595432 1 6.864516666353e+02 -2.798724358089e+03 8.324208857890e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT51.400S Tue Aug 1 12:21:14 2023 -19.29632 -19.27999 -19.27984 -19.27931 -19.27706 -19.26850 -19.25426 -19.25173 -19.23363 -1.20248 -1.17744 -1.16732 -1.16381 -1.16151 -1.15579 -1.14388 -1.13831 -1.11981 -0.71713 -0.70864 -0.70449 -0.69022 -0.68516 -0.68139 -0.67799 -0.67023 -0.66737 -0.64740 -0.57974 -0.56960 -0.55788 -0.54716 -0.54159 -0.53873 -0.51649 -0.50968 -0.49428 -0.48149 -0.47247 -0.47169 -0.46835 -0.46169 -0.45675 -0.45203 -0.43088 -0.13036 -0.10628 -0.08873 -0.08243 -0.07975 -0.06408 -0.03445 -0.02312 -0.01887 -0.01369 -0.00930 -0.00440 -0.00048 0.00464 0.01719 0.02467 0.02482 0.03673 0.04138 0.04319 0.04994 0.05485 0.06244 0.06731 0.07601 0.07703 0.08499 0.09840 0.09943 0.10676 0.11272 0.11648 0.11827 0.12876 0.13016 0.13653 0.13966 0.14295 0.14784 0.15480 0.15735 0.16595 0.17707 0.18534 0.19194 0.19864 0.21458 0.22238 0.24323 0.26587 0.27555 0.29440 0.30737 0.32516 0.35997 0.37025 0.37766 0.38510 0.39030 0.39455 0.39777 0.41082 0.41904 0.42351 0.43787 0.44479 0.46392 0.48289 0.49852 0.50201 0.51898 0.52832 0.53400 0.55828 0.76405 0.77594 0.79068 0.81773 0.82079 0.82853 0.83559 0.84483 0.85177 0.85600 0.86166 0.86904 0.87768 0.88159 0.89290 0.91674 0.92360 0.93308 0.93629 0.94119 0.94804 0.95036 0.96371 0.97087 0.98266 0.99207 1.00290 1.09754 1.10627 1.11349 1.11546 1.12431 1.14131 1.14491 1.15639 1.17434 1.18611 1.20557 1.21548 1.22513 1.23422 1.24778 1.25448 1.27699 1.28920 1.29853 1.30846 1.32601 1.33841 1.34604 1.37427 1.37529 1.39306 1.40646 1.43200 1.44616 1.46480 1.47616 1.48548 1.51148 1.52467 1.53850 1.55586 1.56709 1.60655 1.61846 1.63510 1.65684 1.67264 1.73056 1.74944 1.79388 1.82928 1.84437 1.87176 1.88024 1.88828 1.89891 1.90755 1.93377 1.96340 2.03558 2.04534 2.05865 2.08575 2.10418 2.12569 2.14233 2.16463 2.18384 2.20799 2.22073 2.23042 2.28365 2.35835 2.36388 2.37232 2.38395 2.39247 2.43804 2.45401 2.46909 2.50812 2.51858 2.55414 2.59127 2.60307 2.63207 2.63878 2.65181 2.67341 2.73301 2.92149 2.93351 2.93867 2.94211 2.95477 2.99393 2.99879 3.00239 3.00741 3.01062 3.01329 3.03115 3.05360 3.05662 3.08000 3.12161 3.12794 3.15505 3.15840 3.16906 3.17242 3.19134 3.20979 3.21441 3.22629 3.25885 3.53322 3.53637 3.56030 3.56787 3.56880 3.57754 3.59301 3.60949 3.64609 3.70299 3.71630 3.72061 3.74651 3.75517 3.77115 3.79628 3.81269 3.81754 3.84119 4.79286 4.82834 4.84203 4.85125 4.87713 4.89661 4.90302 4.90891 4.92757 5.17136 5.20159 5.22353 5.26544 5.26909 5.30893 5.32292 5.36308 5.46994 5.48182 5.49522 5.50238 5.52824 5.56157 5.57229 5.61784 5.67816 5.73518 49.71011 49.74425 49.75073 49.75293 49.75781 49.77995 49.78698 49.80431 49.81767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667730 0.337372 0.323993 0.519010 0.363309 0.335758 -0.655547 0.326060 -0.696385 0.502811 0.326240 0.498639 -0.711028 0.323271 -0.629068 0.314856 -0.652818 0.344047 -0.672980 0.375914 0.377842 -0.647076 0.333706 0.365087 -0.718500 0.318983 0.446458 0.317777 1.00000 0.2406 -2.1753 -0.6615 2.2864 20.1337 -46.0581 -38.0637 0.2439 -3.8434 -2.9935 41.4631 -24.7287 -16.7344 0.2439 -3.8434 -2.9935 -132.5186 -2.6342 20.2284 -7.7204 -65.1174 11.0445 28.5839 -4.9150 -37.8403 1.9966 -360.3434 -614.5996 -267.2504 306.7762 -47.0337 -100.8067 -2.5343 -27.7206 -12.0644 -327.0330 -304.4001 -146.6446 -46.3129 -14.0854 5.8556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF157 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6595954 RMSD=1.517e-09 Dipole=-0.186069,0.0944219,0.8749898 Quadrupole=14.6235953,4.0404147,-18.6640101,21.0090426,0.3013354,-1.9925485 PG=C01 [X(H19O9)] 0 -2.9004194776 -0.6357351743 -0.7768750107 0 -2.8517893833 -0.1672230008 0.0760456105 0 -3.7076878494 -0.3474572213 -1.2177686954 0 2.314271082 2.4631220877 0.4897920676 0 -0.2885590691 -2.7394577104 0.2396489309 0 -2.5614180088 -2.3687510061 -0.0567341531 0 -2.1281645175 -0.3643701914 1.9107402879 0 -2.548980254 -0.0814982807 2.7307357461 0 1.4026262106 2.1747039437 0.2136677816 0 1.0855158515 1.3191944602 0.7149867863 0 -2.1742111066 -1.3380362223 1.884667384 0 1.3302579078 2.0249945419 -0.8129677462 0 0.552176339 -2.3180182206 -0.0312713306 0 1.2235515859 -3.0085702898 -0.0603727985 0 3.7797551927 3.0211910832 0.9534138161 0 4.6464251962 2.6537857869 0.7499717286 0 -2.0860708985 -2.8588649669 0.6427561111 0 -2.5239940939 -3.7111549848 0.7472369617 0 0.5997233492 0.1051757657 1.3643239007 0 -0.3307979396 0.0843722581 1.6580894566 0 0.7490260697 -0.7496850442 0.9132370891 0 -0.3406703474 -0.5459482989 -2.1020963631 0 0.0777497005 -1.2516105121 -1.5812808848 0 -1.2543545195 -0.4947673116 -1.7754519251 0 1.175152426 1.5992493677 -2.1994426674 0 1.0338421559 2.1849293939 -2.9490612097 0 0.5725230305 0.8100195148 -2.2801751461 0 3.9233141107 3.8384418511 1.4428314391 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9004,-.6357,-.7769;-2.8518,-.1672,.076;-3.7077,-.3475,-1.2178;2.3143,2.4631,.4898;-.2886,-2.7395,.2396;-2.5614,-2.3688,-.0567;-2.1282,-.3644,1.9107;-2.549,-.0815,2.7307;1.4026,2.1747,.2137;1.0855,1.3192,.715;-2.1742,-1.338,1.8847;1.3303,2.025,-.813;.5522,-2.318,-.0313;1.2236,-3.0086,-.0604;3.7798,3.0212,.9534;4.6464,2.6538,.75;-2.0861,-2.8589,.6428;-2.524,-3.7112,.7472;.5997,.1052,1.3643;-.3308,.0844,1.6581;.749,-.7497,.9132;-.3407,-.5459,-2.1021;.0777,-1.2516,-1.5813;-1.2544,-.4948,-1.7755;1.1752,1.5992,-2.1994;1.0338,2.1849,-2.9491;.5725,.81,-2.2802;3.9233,3.8384,1.4428; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF157 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.2160690094 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0238587763 0.000000 0.974342 0.000000 0.963937 1.561730 0.000000 6.196802 5.811891 6.861422 0.000000 3.504395 3.635011 4.419974 5.822726 0.000000 1.907058 2.224561 2.597607 6.886075 2.321886 0.000000 2.809500 1.982071 3.504675 5.454268 3.437693 2.841867 0.000000 3.568476 2.673279 4.123594 5.928586 4.287163 3.605783 0.964103 0.000000 5.234114 4.858355 5.875850 0.995252 5.197092 6.035706 4.668344 5.200122 0.000000 4.683490 4.256766 5.430292 1.693848 4.311228 5.243722 3.819942 4.385743 1.041046 0.000000 2.846825 2.258546 3.599709 6.044911 2.868057 2.231892 0.975103 1.560504 5.284444 4.365186 0.000000 4.997941 4.804756 5.583304 1.690391 5.140873 5.917941 5.008826 5.660710 1.040015 1.700793 5.555944 0.000000 3.912342 4.027955 4.841212 5.122088 0.978696 3.114112 3.843485 4.716765 4.579062 3.751089 3.473381 4.480873 0.000000 4.811534 4.969936 5.721731 5.606404 1.564900 3.838669 4.702242 5.530826 5.193602 4.398839 4.256602 5.090635 0.963563 0.000000 7.809721 7.410340 8.492563 1.635246 7.088421 8.383457 6.876192 7.269006 2.629545 3.195710 7.437729 3.180023 6.316172 6.627214 0.000000 8.372997 8.039620 9.092341 2.354355 7.328136 8.822112 7.506778 7.948526 3.322555 3.802951 7.983937 3.719560 6.487839 6.665958 0.963064 0.000000 2.760584 2.855245 3.521131 6.907239 1.846023 0.977473 2.798582 3.505383 6.139376 5.245985 1.965460 6.135350 2.776180 3.386798 8.311407 8.702144 0.000000 3.452944 3.621795 4.071467 7.848362 2.489781 1.565190 3.565304 4.136339 7.095518 6.191447 2.654767 7.084695 3.465506 3.897430 9.225196 9.587877 0.963894 0.000000 4.169494 3.694158 5.042407 3.043746 3.185260 4.258231 2.821421 3.437479 2.500322 1.459957 3.169910 2.993323 2.796751 3.480566 4.334120 4.821684 4.064442 4.970190 0.000000 3.612556 2.986898 4.456503 3.744297 3.160344 3.732841 1.869687 2.469497 3.075809 2.102421 2.339392 3.554046 3.066768 3.864636 5.100796 5.674444 3.574147 4.477252 0.976013 0.000000 4.023421 3.742462 4.956337 3.598809 2.342968 3.810677 3.069480 3.824477 3.077116 2.105419 3.136104 3.319105 1.841335 2.505125 4.838020 5.176871 3.543949 4.417072 0.978038 1.554502 0.000000 2.883850 3.345662 3.486867 4.777144 3.209045 3.526732 4.396699 5.333724 3.975399 3.667250 4.459099 3.326199 2.868052 3.560889 6.248082 6.575995 3.991268 4.785827 3.650256 3.812663 3.212660 0.000000 3.145769 3.536216 3.908858 4.805269 2.379844 3.246144 4.224626 5.182891 4.088615 3.591306 4.134198 3.590992 1.940318 2.590932 6.195672 6.446678 3.494528 4.270881 3.284800 3.527787 2.631570 0.971742 0.000000 1.930429 2.467210 2.520229 5.159024 3.167338 2.859059 3.790588 4.706652 4.259369 3.868816 3.867003 3.735746 3.103218 3.924375 6.719444 7.149150 3.482591 4.280315 3.695366 3.602439 3.362672 0.971666 1.544350 0.000000 4.860981 4.951215 5.347474 3.045628 5.188063 5.856465 5.626838 6.403182 2.491183 2.929226 6.043661 1.458640 4.520404 5.080351 4.329709 4.675556 6.211961 7.111048 3.906892 4.409455 3.922735 2.628511 3.116700 3.235302 0.000000 5.305936 5.457291 5.647341 3.680027 6.013835 6.482859 6.333631 7.087553 3.184174 3.765291 6.787328 2.162484 5.387210 5.945835 4.844449 5.191669 6.933604 7.815666 4.808235 5.244084 4.859057 3.172432 3.820307 3.714024 0.961726 0.000000 4.051104 4.269976 4.559459 3.665945 4.437315 4.986969 5.122175 5.970579 2.961535 3.081139 5.431814 2.050128 3.852610 4.464638 5.062777 5.401661 5.391879 6.260564 3.712131 4.105177 3.558330 1.644470 2.232392 2.301021 0.996275 1.597060 0.000000 8.456282 7.988459 9.101249 2.321381 7.902929 9.101082 7.382612 7.675625 3.260787 3.863866 8.010678 3.886021 7.172137 7.511985 0.963347 1.551243 9.033645 9.952289 4.998969 5.677750 5.604238 7.069014 7.059905 7.479459 5.082572 5.511068 5.853197 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.566,.9479,-1.3795;2.236,.1143,-1.761;2.9663,1.4535,-2.0959;-3.3587,-.5312,-.3257;2.0418,-.329,1.8416;3.4831,.1339,.081;1.8673,-1.7713,-1.274;2.0103,-2.5486,-1.8261;-2.4929,-.2073,-.6944;-1.6758,-.7222,-.3057;2.5496,-1.7835,-.5775;-2.3613,.8146,-.5528;1.1284,-.0971,2.1059;1.0872,-.1422,3.0675;-4.8131,-1.0674,.1952;-5.2189,-.938,1.059;3.4702,-.616,.708;4.3666,-.7271,1.0443;-.491,-1.3886,.2268;.2229,-1.6203,-.3971;-.0426,-.9852,.9967;.5692,2.102,.3518;.7385,1.525,1.1151;1.2233,1.8395,-.317;-1.992,2.189,-.2331;-2.2929,2.9706,-.7059;-1.0187,2.2762,-.0388;-5.4539,-1.5302,-.3554; 1.0398425 0.4072561 0.3682938 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 3.48D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659595431824 -688.659595432 1 6.864516666353e+02 -2.798724358089e+03 8.324208857890e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1367.200S Tue Aug 1 12:24:29 2023 -19.29632 -19.27999 -19.27984 -19.27931 -19.27706 -19.26850 -19.25426 -19.25173 -19.23363 -1.20248 -1.17744 -1.16732 -1.16381 -1.16151 -1.15579 -1.14388 -1.13831 -1.11981 -0.71713 -0.70864 -0.70449 -0.69022 -0.68516 -0.68139 -0.67799 -0.67023 -0.66737 -0.64740 -0.57974 -0.56960 -0.55788 -0.54716 -0.54159 -0.53873 -0.51649 -0.50968 -0.49428 -0.48149 -0.47247 -0.47169 -0.46835 -0.46169 -0.45675 -0.45203 -0.43088 -0.13036 -0.10628 -0.08873 -0.08243 -0.07975 -0.06408 -0.03445 -0.02312 -0.01887 -0.01369 -0.00930 -0.00440 -0.00048 0.00464 0.01719 0.02467 0.02482 0.03673 0.04138 0.04319 0.04994 0.05485 0.06244 0.06731 0.07601 0.07703 0.08499 0.09840 0.09943 0.10676 0.11272 0.11648 0.11827 0.12876 0.13016 0.13653 0.13966 0.14295 0.14784 0.15480 0.15735 0.16595 0.17707 0.18534 0.19194 0.19864 0.21458 0.22238 0.24323 0.26587 0.27555 0.29440 0.30737 0.32516 0.35997 0.37025 0.37766 0.38510 0.39030 0.39455 0.39777 0.41082 0.41904 0.42351 0.43787 0.44479 0.46392 0.48289 0.49852 0.50201 0.51898 0.52832 0.53400 0.55828 0.76405 0.77594 0.79068 0.81773 0.82079 0.82853 0.83559 0.84483 0.85177 0.85600 0.86166 0.86904 0.87768 0.88159 0.89290 0.91674 0.92360 0.93308 0.93629 0.94119 0.94804 0.95036 0.96371 0.97087 0.98266 0.99207 1.00290 1.09754 1.10627 1.11349 1.11546 1.12431 1.14131 1.14491 1.15639 1.17434 1.18611 1.20557 1.21548 1.22513 1.23422 1.24778 1.25448 1.27699 1.28920 1.29853 1.30846 1.32601 1.33841 1.34604 1.37427 1.37529 1.39306 1.40646 1.43200 1.44616 1.46480 1.47616 1.48548 1.51148 1.52467 1.53850 1.55586 1.56709 1.60655 1.61846 1.63510 1.65684 1.67264 1.73056 1.74944 1.79388 1.82928 1.84437 1.87176 1.88024 1.88828 1.89891 1.90755 1.93377 1.96340 2.03558 2.04534 2.05865 2.08575 2.10418 2.12569 2.14233 2.16463 2.18384 2.20799 2.22073 2.23042 2.28365 2.35835 2.36388 2.37232 2.38395 2.39247 2.43804 2.45401 2.46909 2.50812 2.51858 2.55414 2.59127 2.60307 2.63207 2.63878 2.65181 2.67341 2.73301 2.92149 2.93351 2.93867 2.94211 2.95477 2.99393 2.99879 3.00239 3.00741 3.01062 3.01329 3.03115 3.05360 3.05662 3.08000 3.12161 3.12794 3.15505 3.15840 3.16906 3.17242 3.19134 3.20979 3.21441 3.22629 3.25885 3.53322 3.53637 3.56030 3.56787 3.56880 3.57754 3.59301 3.60949 3.64609 3.70299 3.71630 3.72061 3.74651 3.75517 3.77115 3.79628 3.81269 3.81754 3.84119 4.79286 4.82834 4.84203 4.85125 4.87713 4.89661 4.90302 4.90891 4.92757 5.17136 5.20159 5.22353 5.26544 5.26909 5.30893 5.32292 5.36308 5.46994 5.48182 5.49522 5.50238 5.52824 5.56157 5.57229 5.61784 5.67816 5.73518 49.71011 49.74425 49.75073 49.75293 49.75781 49.77995 49.78698 49.80431 49.81767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667730 0.337372 0.323993 0.519010 0.363309 0.335758 -0.655547 0.326060 -0.696385 0.502811 0.326240 0.498639 -0.711028 0.323271 -0.629068 0.314856 -0.652818 0.344047 -0.672980 0.375914 0.377842 -0.647076 0.333706 0.365087 -0.718500 0.318983 0.446458 0.317777 1.00000 0.2406 -2.1753 -0.6615 2.2864 20.1337 -46.0581 -38.0637 0.2439 -3.8434 -2.9935 41.4631 -24.7287 -16.7344 0.2439 -3.8434 -2.9935 -132.5186 -2.6342 20.2284 -7.7204 -65.1174 11.0445 28.5839 -4.9150 -37.8403 1.9966 -360.3434 -614.5996 -267.2504 306.7762 -47.0337 -100.8067 -2.5343 -27.7206 -12.0644 -327.0330 -304.4001 -146.6446 -46.3129 -14.0854 5.8556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF157 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6595954 RMSD=1.517e-09 Dipole=-0.186069,0.0944219,0.8749898 Quadrupole=14.6235953,4.0404147,-18.6640101,21.0090426,0.3013354,-1.9925485 PG=C01 [X(H19O9)] 0 -2.9004194776 -0.6357351743 -0.7768750107 0 -2.8517893833 -0.1672230008 0.0760456105 0 -3.7076878494 -0.3474572213 -1.2177686954 0 2.314271082 2.4631220877 0.4897920676 0 -0.2885590691 -2.7394577104 0.2396489309 0 -2.5614180088 -2.3687510061 -0.0567341531 0 -2.1281645175 -0.3643701914 1.9107402879 0 -2.548980254 -0.0814982807 2.7307357461 0 1.4026262106 2.1747039437 0.2136677816 0 1.0855158515 1.3191944602 0.7149867863 0 -2.1742111066 -1.3380362223 1.884667384 0 1.3302579078 2.0249945419 -0.8129677462 0 0.552176339 -2.3180182206 -0.0312713306 0 1.2235515859 -3.0085702898 -0.0603727985 0 3.7797551927 3.0211910832 0.9534138161 0 4.6464251962 2.6537857869 0.7499717286 0 -2.0860708985 -2.8588649669 0.6427561111 0 -2.5239940939 -3.7111549848 0.7472369617 0 0.5997233492 0.1051757657 1.3643239007 0 -0.3307979396 0.0843722581 1.6580894566 0 0.7490260697 -0.7496850442 0.9132370891 0 -0.3406703474 -0.5459482989 -2.1020963631 0 0.0777497005 -1.2516105121 -1.5812808848 0 -1.2543545195 -0.4947673116 -1.7754519251 0 1.175152426 1.5992493677 -2.1994426674 0 1.0338421559 2.1849293939 -2.9490612097 0 0.5725230305 0.8100195148 -2.2801751461 0 3.9233141107 3.8384418511 1.4428314391 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9004,-.6357,-.7769;-2.8518,-.1672,.076;-3.7077,-.3475,-1.2178;2.3143,2.4631,.4898;-.2886,-2.7395,.2396;-2.5614,-2.3688,-.0567;-2.1282,-.3644,1.9107;-2.549,-.0815,2.7307;1.4026,2.1747,.2137;1.0855,1.3192,.715;-2.1742,-1.338,1.8847;1.3303,2.025,-.813;.5522,-2.318,-.0313;1.2236,-3.0086,-.0604;3.7798,3.0212,.9534;4.6464,2.6538,.75;-2.0861,-2.8589,.6428;-2.524,-3.7112,.7472;.5997,.1052,1.3643;-.3308,.0844,1.6581;.749,-.7497,.9132;-.3407,-.5459,-2.1021;.0777,-1.2516,-1.5813;-1.2544,-.4948,-1.7755;1.1752,1.5992,-2.1994;1.0338,2.1849,-2.9491;.5725,.81,-2.2802;3.9233,3.8384,1.4428; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF157 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 591.2160690094 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0238587763 0.000000 0.974342 0.000000 0.963937 1.561730 0.000000 6.196802 5.811891 6.861422 0.000000 3.504395 3.635011 4.419974 5.822726 0.000000 1.907058 2.224561 2.597607 6.886075 2.321886 0.000000 2.809500 1.982071 3.504675 5.454268 3.437693 2.841867 0.000000 3.568476 2.673279 4.123594 5.928586 4.287163 3.605783 0.964103 0.000000 5.234114 4.858355 5.875850 0.995252 5.197092 6.035706 4.668344 5.200122 0.000000 4.683490 4.256766 5.430292 1.693848 4.311228 5.243722 3.819942 4.385743 1.041046 0.000000 2.846825 2.258546 3.599709 6.044911 2.868057 2.231892 0.975103 1.560504 5.284444 4.365186 0.000000 4.997941 4.804756 5.583304 1.690391 5.140873 5.917941 5.008826 5.660710 1.040015 1.700793 5.555944 0.000000 3.912342 4.027955 4.841212 5.122088 0.978696 3.114112 3.843485 4.716765 4.579062 3.751089 3.473381 4.480873 0.000000 4.811534 4.969936 5.721731 5.606404 1.564900 3.838669 4.702242 5.530826 5.193602 4.398839 4.256602 5.090635 0.963563 0.000000 7.809721 7.410340 8.492563 1.635246 7.088421 8.383457 6.876192 7.269006 2.629545 3.195710 7.437729 3.180023 6.316172 6.627214 0.000000 8.372997 8.039620 9.092341 2.354355 7.328136 8.822112 7.506778 7.948526 3.322555 3.802951 7.983937 3.719560 6.487839 6.665958 0.963064 0.000000 2.760584 2.855245 3.521131 6.907239 1.846023 0.977473 2.798582 3.505383 6.139376 5.245985 1.965460 6.135350 2.776180 3.386798 8.311407 8.702144 0.000000 3.452944 3.621795 4.071467 7.848362 2.489781 1.565190 3.565304 4.136339 7.095518 6.191447 2.654767 7.084695 3.465506 3.897430 9.225196 9.587877 0.963894 0.000000 4.169494 3.694158 5.042407 3.043746 3.185260 4.258231 2.821421 3.437479 2.500322 1.459957 3.169910 2.993323 2.796751 3.480566 4.334120 4.821684 4.064442 4.970190 0.000000 3.612556 2.986898 4.456503 3.744297 3.160344 3.732841 1.869687 2.469497 3.075809 2.102421 2.339392 3.554046 3.066768 3.864636 5.100796 5.674444 3.574147 4.477252 0.976013 0.000000 4.023421 3.742462 4.956337 3.598809 2.342968 3.810677 3.069480 3.824477 3.077116 2.105419 3.136104 3.319105 1.841335 2.505125 4.838020 5.176871 3.543949 4.417072 0.978038 1.554502 0.000000 2.883850 3.345662 3.486867 4.777144 3.209045 3.526732 4.396699 5.333724 3.975399 3.667250 4.459099 3.326199 2.868052 3.560889 6.248082 6.575995 3.991268 4.785827 3.650256 3.812663 3.212660 0.000000 3.145769 3.536216 3.908858 4.805269 2.379844 3.246144 4.224626 5.182891 4.088615 3.591306 4.134198 3.590992 1.940318 2.590932 6.195672 6.446678 3.494528 4.270881 3.284800 3.527787 2.631570 0.971742 0.000000 1.930429 2.467210 2.520229 5.159024 3.167338 2.859059 3.790588 4.706652 4.259369 3.868816 3.867003 3.735746 3.103218 3.924375 6.719444 7.149150 3.482591 4.280315 3.695366 3.602439 3.362672 0.971666 1.544350 0.000000 4.860981 4.951215 5.347474 3.045628 5.188063 5.856465 5.626838 6.403182 2.491183 2.929226 6.043661 1.458640 4.520404 5.080351 4.329709 4.675556 6.211961 7.111048 3.906892 4.409455 3.922735 2.628511 3.116700 3.235302 0.000000 5.305936 5.457291 5.647341 3.680027 6.013835 6.482859 6.333631 7.087553 3.184174 3.765291 6.787328 2.162484 5.387210 5.945835 4.844449 5.191669 6.933604 7.815666 4.808235 5.244084 4.859057 3.172432 3.820307 3.714024 0.961726 0.000000 4.051104 4.269976 4.559459 3.665945 4.437315 4.986969 5.122175 5.970579 2.961535 3.081139 5.431814 2.050128 3.852610 4.464638 5.062777 5.401661 5.391879 6.260564 3.712131 4.105177 3.558330 1.644470 2.232392 2.301021 0.996275 1.597060 0.000000 8.456282 7.988459 9.101249 2.321381 7.902929 9.101082 7.382612 7.675625 3.260787 3.863866 8.010678 3.886021 7.172137 7.511985 0.963347 1.551243 9.033645 9.952289 4.998969 5.677750 5.604238 7.069014 7.059905 7.479459 5.082572 5.511068 5.853197 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.566,.9479,-1.3795;2.236,.1143,-1.761;2.9663,1.4535,-2.0959;-3.3587,-.5312,-.3257;2.0418,-.329,1.8416;3.4831,.1339,.081;1.8673,-1.7713,-1.274;2.0103,-2.5486,-1.8261;-2.4929,-.2073,-.6944;-1.6758,-.7222,-.3057;2.5496,-1.7835,-.5775;-2.3613,.8146,-.5528;1.1284,-.0971,2.1059;1.0872,-.1422,3.0675;-4.8131,-1.0674,.1952;-5.2189,-.938,1.059;3.4702,-.616,.708;4.3666,-.7271,1.0443;-.491,-1.3886,.2268;.2229,-1.6203,-.3971;-.0426,-.9852,.9967;.5692,2.102,.3518;.7385,1.525,1.1151;1.2233,1.8395,-.317;-1.992,2.189,-.2331;-2.2929,2.9706,-.7059;-1.0187,2.2762,-.0388;-5.4539,-1.5302,-.3554; 1.0398425 0.4072561 0.3682938 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 2.21D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667432478368 -688.685900330257 -0.018467851888 -688.685986429052 -0.000086098795 -688.686024335057 -0.000037906005 -688.686034279443 -0.000009944386 -688.686034413020 -0.000000133577 -688.686034443080 -0.000000030060 -688.686034444577 -0.000000001497 -688.686034444660 -0.000000000083 -688.686034445 9 6.863801776172e+02 -2.798742099126e+03 8.324836768313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1187.200S Tue Aug 1 12:26:58 2023 -19.29698 -19.27991 -19.27851 -19.27828 -19.27591 -19.26785 -19.25487 -19.25225 -19.23421 -1.20234 -1.17535 -1.16652 -1.16179 -1.15961 -1.15419 -1.14334 -1.13769 -1.11920 -0.71673 -0.70667 -0.70398 -0.68927 -0.68333 -0.67934 -0.67601 -0.66956 -0.66685 -0.64685 -0.58002 -0.56928 -0.55761 -0.54670 -0.54154 -0.53863 -0.51671 -0.51097 -0.49500 -0.48105 -0.47302 -0.47166 -0.46784 -0.46180 -0.45793 -0.45323 -0.43207 -0.13070 -0.10730 -0.08967 -0.08351 -0.08046 -0.06519 -0.03575 -0.02447 -0.01985 -0.01458 -0.00983 -0.00483 -0.00041 0.00373 0.01602 0.02339 0.02355 0.03544 0.03992 0.04076 0.04805 0.05312 0.06079 0.06563 0.07328 0.07513 0.08253 0.09521 0.09599 0.10335 0.10855 0.11284 0.11425 0.12330 0.12786 0.13345 0.13490 0.14006 0.14272 0.15061 0.15273 0.16230 0.16815 0.18062 0.18742 0.19459 0.20983 0.21125 0.23443 0.25214 0.25928 0.27800 0.29340 0.29801 0.33372 0.34923 0.35395 0.35864 0.36252 0.36521 0.37145 0.37903 0.38532 0.38793 0.39343 0.41145 0.43134 0.43580 0.44310 0.45523 0.46008 0.47191 0.47870 0.48675 0.49373 0.50020 0.50824 0.51979 0.52752 0.52948 0.55204 0.55504 0.56294 0.59214 0.59590 0.60097 0.61014 0.61529 0.61934 0.63016 0.65369 0.65581 0.67673 0.68376 0.69216 0.70969 0.71752 0.72153 0.72610 0.73214 0.74115 0.74521 0.75649 0.75721 0.75841 0.77315 0.77702 0.78628 0.79138 0.79667 0.80603 0.82132 0.82316 0.83289 0.84179 0.84622 0.85491 0.86199 0.86343 0.88487 0.88570 0.88731 0.89928 0.91242 0.91607 0.92088 0.92332 0.93150 0.93848 0.96213 0.96675 0.97699 0.98527 0.98830 1.00214 1.01022 1.01364 1.02870 1.03038 1.04178 1.04890 1.05467 1.05686 1.06838 1.07109 1.08207 1.09966 1.11401 1.12301 1.12785 1.12899 1.13605 1.15515 1.16271 1.16677 1.18542 1.19647 1.20185 1.21254 1.22953 1.23781 1.25202 1.26366 1.27996 1.28861 1.30342 1.31070 1.32773 1.33033 1.34813 1.36656 1.37067 1.37181 1.38462 1.38838 1.40246 1.41731 1.43300 1.43407 1.46645 1.47391 1.48115 1.50726 1.51453 1.53170 1.55059 1.55696 1.57127 1.57853 1.61148 1.63039 1.64845 1.66052 1.67283 1.69760 1.75105 1.78899 1.81054 1.83207 1.86624 1.89108 1.89995 1.91840 1.93209 1.99561 2.02762 2.04828 2.08876 2.10160 2.11326 2.12722 2.17558 2.54425 2.55854 2.56062 2.57453 2.59863 2.61965 2.63776 2.64397 2.65263 2.66189 2.70096 2.71879 2.75256 2.79471 2.81773 2.83484 2.83960 2.84987 2.90501 2.92804 2.95196 2.99953 3.00505 3.02751 3.03218 3.04354 3.05398 3.07763 3.10627 3.11140 3.11358 3.14107 3.14497 3.15784 3.16300 3.18560 3.19213 3.19572 3.20407 3.21915 3.22402 3.23808 3.24751 3.25173 3.26539 3.27252 3.28541 3.28968 3.29898 3.31567 3.33232 3.33585 3.35198 3.35703 3.36205 3.36382 3.39238 3.39802 3.40521 3.40857 3.42033 3.44396 3.45295 3.55155 3.55898 3.64595 3.65908 3.67151 3.70063 3.72885 3.74483 3.80802 3.83062 3.85169 3.86541 3.86960 3.88132 3.88630 3.90142 3.92256 3.93776 3.94687 3.95562 3.96328 3.97819 3.98927 4.00551 4.01241 4.03469 4.03798 4.08510 4.09743 4.12211 4.19110 4.20107 4.22080 4.24751 4.25033 4.28239 4.28695 4.30618 4.31723 4.44124 4.46408 4.47547 4.48015 4.50017 4.51053 4.55721 4.58726 4.61494 4.64683 4.66375 4.66852 4.67936 4.68380 4.68674 4.73221 4.75479 4.78255 4.83290 4.84877 4.92941 4.94859 4.96458 4.97018 4.99130 4.99617 5.01013 5.01829 5.03465 5.05427 5.06451 5.08425 5.08577 5.09088 5.10500 5.10620 5.11265 5.12283 5.13416 5.13861 5.14855 5.15131 5.15738 5.16685 5.17877 5.18706 5.20252 5.21074 5.23032 5.23670 5.26714 5.26935 5.28048 5.28852 5.31018 5.32519 5.33845 5.34394 5.35241 5.36906 5.38004 5.38421 5.39833 5.41021 5.42508 5.42898 5.43515 5.44132 5.44952 5.46077 5.46371 5.48155 5.49164 5.50091 5.50831 5.52882 5.55956 5.60136 5.63154 5.63452 5.63909 5.64460 5.64739 5.65597 5.66690 5.68667 5.69005 5.70762 5.71678 5.74009 6.55573 6.61878 6.80958 6.81393 6.82040 6.83536 6.84682 6.85080 6.87173 6.87502 6.89305 6.90135 6.91126 6.93064 6.94292 6.95596 6.97003 7.00275 7.01911 14.18613 14.20068 14.21654 14.22027 14.23152 14.23555 14.23972 14.24703 14.25616 14.26341 14.27146 14.27599 14.29144 14.29508 14.29649 14.30324 14.31441 14.31544 14.32408 14.33484 14.34047 14.35075 14.37214 14.37648 14.38253 14.39537 14.44042 14.53699 14.54575 14.55244 14.55305 14.55816 14.56438 14.56562 14.58310 14.70337 14.74999 14.90420 14.91144 14.91813 14.92273 14.92846 14.94576 14.95024 14.98184 49.83216 49.85019 49.86065 49.86705 49.87357 49.91142 49.93489 49.94235 49.95277 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.606314 0.327781 0.283267 0.501856 0.370988 0.332868 -0.605112 0.287752 -0.801071 0.618628 0.317543 0.566705 -0.647951 0.284883 -0.497179 0.249856 -0.604407 0.296245 -0.722256 0.378724 0.368678 -0.661028 0.316659 0.355353 -0.711533 0.253666 0.492016 0.253385 1.00000 0.0470 -2.1035 -0.6409 2.1995 19.0325 -45.5541 -38.0567 0.3162 -3.6278 -2.8117 40.5586 -24.0280 -16.5306 0.3162 -3.6278 -2.8117 -130.7488 -1.6172 19.8438 -7.7401 -63.2622 10.6600 27.4111 -5.0164 -37.0256 1.3412 -401.9312 -611.1990 -268.3310 298.0536 -41.8064 -98.2275 -1.8957 -27.2732 -11.1046 -327.4750 -305.6201 -146.3596 -45.8916 -13.9715 5.7012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF157 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6860344 RMSD=5.354e-09 Dipole=-0.1257559,0.1403235,0.8445729 Quadrupole=14.153641,3.9744011,-18.1280421,20.6282101,0.3017911,-1.8551737 PG=C01 [X(H19O9)] 0 -2.9004194776 -0.6357351743 -0.7768750107 0 -2.8517893833 -0.1672230008 0.0760456105 0 -3.7076878494 -0.3474572213 -1.2177686954 0 2.314271082 2.4631220877 0.4897920676 0 -0.2885590691 -2.7394577104 0.2396489309 0 -2.5614180088 -2.3687510061 -0.0567341531 0 -2.1281645175 -0.3643701914 1.9107402879 0 -2.548980254 -0.0814982807 2.7307357461 0 1.4026262106 2.1747039437 0.2136677816 0 1.0855158515 1.3191944602 0.7149867863 0 -2.1742111066 -1.3380362223 1.884667384 0 1.3302579078 2.0249945419 -0.8129677462 0 0.552176339 -2.3180182206 -0.0312713306 0 1.2235515859 -3.0085702898 -0.0603727985 0 3.7797551927 3.0211910832 0.9534138161 0 4.6464251962 2.6537857869 0.7499717286 0 -2.0860708985 -2.8588649669 0.6427561111 0 -2.5239940939 -3.7111549848 0.7472369617 0 0.5997233492 0.1051757657 1.3643239007 0 -0.3307979396 0.0843722581 1.6580894566 0 0.7490260697 -0.7496850442 0.9132370891 0 -0.3406703474 -0.5459482989 -2.1020963631 0 0.0777497005 -1.2516105121 -1.5812808848 0 -1.2543545195 -0.4947673116 -1.7754519251 0 1.175152426 1.5992493677 -2.1994426674 0 1.0338421559 2.1849293939 -2.9490612097 0 0.5725230305 0.8100195148 -2.2801751461 0 3.9233141107 3.8384418511 1.4428314391