Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization basicity/ CONF161 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:-.9351,.6696,2.977;-.297,.8811,3.6611;-.7946,1.2957,2.2459;-1.0496,.6106,-.1749;1.1794,-1.5403,-2.1017;.4189,-2.6032,1.3261;-1.6616,4.1622,-.4287;-1.81,4.8994,.1678;-1.2101,-.3633,-.5006;-1.3697,-.9161,.3288;-2.3752,4.1874,-1.07;-.3067,-.6993,-.9125;1.0555,-1.1087,-1.2237;1.2645,-1.7801,-.5243;-.5876,1.8714,.4485;.3755,1.8971,.2137;1.1974,-2.8075,.7878;1.9308,-2.9442,1.3903;-1.2529,-1.6098,1.7721;-2.0288,-2.0798,2.0911;-1.1194,-.8185,2.3661;1.3442,-2.3168,-3.5983;1.1623,-3.2523,-3.7124;2.0143,-2.0905,-4.2471;1.9243,1.4509,-.2514;1.8803,.596,-.7077;2.4842,2.0239,-.7786;-1.0059,2.7083,.1374; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228762/Gau-8028.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228762/" 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/ CONF161 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 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 14 15 15 16 17 19 19 22 22 25 25 2 3 21 9 15 13 22 17 8 11 28 10 12 19 13 14 17 16 28 25 18 20 21 23 24 26 27 0.9591 0.9727 1.6191 1.0394 1.4804 0.9861 1.6941 0.9683 0.9598 0.9598 1.6924 1.0094 1.0482 1.6056 1.4561 0.9918 1.6678 0.9916 0.986 1.6776 0.959 0.9616 0.9985 0.9599 0.9597 0.97 0.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 9 5 5 12 13 4 4 16 15 6 6 14 10 10 20 5 5 23 16 16 26 1 1 1 7 7 7 9 9 9 10 13 13 13 14 15 15 15 16 17 17 17 19 19 19 22 22 22 25 25 25 3 21 21 11 28 28 10 12 12 19 12 14 14 17 16 28 28 25 14 18 18 20 21 21 23 24 24 26 27 27 107.3435 123.1949 108.9302 106.268 120.788 122.2866 106.2712 106.8831 106.475 164.5118 115.5246 107.7647 103.6927 164.4367 103.0301 117.237 108.3806 162.8306 109.8633 107.2049 123.4598 116.7887 101.6576 107.3331 122.2265 123.8558 106.3634 108.8369 122.1726 107.1315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 13 9 1 7 9 13 9 1 7 4 5 12 21 28 4 5 12 21 28 15 22 13 19 15 15 22 13 19 15 21 11 6 4 27 21 11 6 4 27 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.3738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1096 172.6866 165.573 177.5601 170.6453 182.4863 188.8301 181.5109 179.9789 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 2 2 3 3 8 8 11 11 4 4 10 10 10 10 12 12 12 12 14 14 4 12 9 9 5 12 13 13 18 4 28 15 15 16 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 9 9 10 10 13 13 14 14 14 15 15 16 16 25 19 19 19 19 15 15 15 15 13 13 13 13 15 15 15 15 22 22 22 22 10 10 19 19 14 14 17 17 17 16 16 25 25 26 10 20 10 20 4 16 4 16 5 14 5 14 16 28 16 28 23 24 23 24 19 19 20 21 17 17 6 18 6 25 25 26 27 27 -135.4078 104.2422 -10.77 -131.12 145.8446 -98.9768 5.1465 120.3251 -131.1716 110.6646 118.4545 0.2906 109.7233 -130.9579 -0.6396 118.6792 -82.8427 131.3851 31.7032 -114.0691 -51.9356 61.7557 168.3734 51.9537 -123.7639 -0.8234 -11.2556 -139.2607 128.0051 -19.8144 -144.6985 19.0472 144.6597 133.9382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 589.6470174235 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 47 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00037 0.00051 0.00110 0.00179 0.00212 0.00231 0.00244 0.00263 0.00393 0.00492 0.00539 0.00714 0.01046 0.01177 0.01185 0.01651 0.01707 0.02375 0.02496 0.02813 0.03191 0.03842 0.04306 0.04613 0.04902 0.05702 0.06186 0.06761 0.07059 0.07396 0.07575 0.08029 0.08383 0.08636 0.09963 0.10142 0.10722 0.12111 0.12456 0.13176 0.13369 0.14449 0.14668 0.14873 0.15542 0.15773 0.16128 0.16395 0.16827 0.18297 0.18979 0.20500 0.22511 0.24825 0.30993 0.39870 0.40308 0.44871 0.47853 0.48885 0.49480 0.49826 0.50232 0.51422 0.53264 0.53782 0.55202 0.55487 0.55517 0.55527 0.55618 0.55775 0.55868 0.59136 1.08200 1.20440 2.36726 -4.76701801e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 1.81689 1.84349 3.15835 1.95849 2.84186 1.85929 3.26853 1.83693 1.81992 1.81979 3.26428 1.90145 1.96259 3.08696 2.82580 1.86353 3.27049 1.86565 1.85977 3.25506 1.81672 1.82211 1.87807 1.81985 1.81993 1.84034 1.81644 1.89370 2.29585 2.00428 1.86135 2.20414 2.21714 1.87536 1.88188 1.87866 2.89168 2.05104 1.89467 1.80295 2.75311 1.79355 2.05098 1.89701 2.75048 2.04864 1.88963 2.34468 2.08426 1.76430 1.87885 2.21754 2.20319 1.86096 2.01788 2.33963 1.89120 3.04201 3.12133 3.02653 2.81465 3.17215 2.98494 3.12936 3.27283 3.12611 3.13344 -2.75487 1.38876 -0.16619 -2.30575 2.34300 -1.90323 -0.82541 1.21155 -2.24108 1.94934 2.07359 -0.01918 2.01921 -2.17673 0.05066 2.13791 -0.73880 2.45847 1.30549 -1.78042 -0.87014 1.15252 2.89793 0.84326 -2.41023 -0.22055 0.10678 -3.00838 3.11516 -0.19103 -2.37644 0.01725 -2.80616 -2.90242 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00005 -0.00000 0.00001 0.00003 -0.00004 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00012 0.00007 0.00002 0.00004 -0.00008 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00005 -0.00003 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 -0.00002 0.00002 0.00003 0.00003 -0.00002 0.00007 0.00000 0.00002 -0.00004 -0.00002 0.00008 -0.00049 -0.00050 0.00004 0.00003 0.00062 0.00057 -0.00027 -0.00032 -0.00008 -0.00003 -0.00010 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00059 0.00067 0.00052 0.00060 -0.00011 -0.00011 0.00010 0.00012 0.00037 0.00032 -0.00040 0.00012 -0.00052 0.00015 0.00019 -0.00020 -0.00003 0.00014 -0.00000 -0.00000 0.00018 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00007 0.00004 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00009 0.00001 -0.00004 0.00005 -0.00000 -0.00001 -0.00000 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00001 -0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00000 -0.00002 0.00004 -0.00003 -0.00004 0.00003 -0.00003 0.00002 -0.00002 0.00004 -0.00001 -0.00029 -0.00030 0.00004 0.00002 0.00023 0.00023 0.00011 0.00011 0.00003 0.00011 0.00001 0.00010 0.00019 0.00019 0.00018 0.00018 -0.00012 -0.00044 -0.00024 -0.00056 -0.00002 -0.00001 -0.00010 -0.00013 0.00011 -0.00002 -0.00020 0.00003 -0.00023 -0.00019 -0.00017 -0.00011 -0.00018 -0.00005 -0.00000 -0.00001 0.00016 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00007 0.00000 -0.00006 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00018 0.00011 0.00001 0.00004 -0.00008 0.00002 0.00000 0.00000 0.00002 -0.00011 -0.00001 -0.00007 0.00010 -0.00003 -0.00004 0.00001 0.00006 -0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00005 -0.00005 -0.00002 -0.00001 0.00007 0.00000 -0.00006 0.00010 -0.00003 0.00003 -0.00005 0.00001 0.00007 -0.00078 -0.00080 0.00008 0.00006 0.00084 0.00079 -0.00016 -0.00021 -0.00005 0.00009 -0.00009 0.00005 0.00020 0.00017 0.00019 0.00017 0.00047 0.00023 0.00028 0.00004 -0.00013 -0.00012 0.00000 -0.00001 0.00048 0.00031 -0.00060 0.00016 -0.00076 -0.00004 0.00002 -0.00031 -0.00021 0.00008 1.81689 1.84348 3.15851 1.95850 2.84184 1.85929 3.26854 1.83692 1.81992 1.81979 3.26433 1.90144 1.96261 3.08698 2.82573 1.86353 3.27043 1.86565 1.85976 3.25505 1.81671 1.82211 1.87805 1.81985 1.81993 1.84033 1.81644 1.89372 2.29604 2.00439 1.86136 2.20418 2.21705 1.87538 1.88188 1.87866 2.89170 2.05093 1.89466 1.80288 2.75321 1.79352 2.05094 1.89703 2.75054 2.04863 1.88964 2.34467 2.08430 1.76430 1.87884 2.21755 2.20319 1.86096 2.01794 2.33958 1.89117 3.04200 3.12141 3.02653 2.81459 3.17225 2.98491 3.12940 3.27277 3.12612 3.13352 -2.75565 1.38795 -0.16611 -2.30569 2.34384 -1.90243 -0.82557 1.21134 -2.24113 1.94943 2.07350 -0.01912 2.01941 -2.17655 0.05085 2.13808 -0.73833 2.45870 1.30577 -1.78038 -0.87027 1.15240 2.89793 0.84324 -2.40975 -0.22024 0.10618 -3.00822 3.11440 -0.19106 -2.37642 0.01694 -2.80637 -2.90234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000916 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.453207e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 14 15 15 16 17 19 19 22 22 25 25 2 3 21 9 15 13 22 17 8 11 28 10 12 19 13 14 17 16 28 25 18 20 21 23 24 26 27 0.9615 0.9755 1.6713 1.0364 1.5038 0.9839 1.7296 0.9721 0.9631 0.963 1.7274 1.0062 1.0386 1.6335 1.4953 0.9861 1.7307 0.9873 0.9841 1.7225 0.9614 0.9642 0.9938 0.963 0.9631 0.9739 0.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 9 5 5 12 13 4 4 16 15 6 6 14 10 10 20 5 5 23 16 16 26 1 1 1 7 7 7 9 9 9 10 13 13 13 14 15 15 15 16 17 17 17 19 19 19 22 22 22 25 25 25 3 21 21 11 28 28 10 12 12 19 12 14 14 17 16 28 28 25 14 18 18 20 21 21 23 24 24 26 27 27 108.5013 131.5428 114.8365 106.6472 126.2878 127.0325 107.4505 107.8239 107.6392 165.6813 117.5158 108.5565 103.3017 157.7418 102.7631 117.5123 108.6908 157.5909 117.3784 108.2677 134.3405 119.4196 101.0868 107.6502 127.0558 126.2335 106.6252 115.6162 134.0508 108.3576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 13 9 1 7 9 13 9 1 4 5 12 21 28 4 5 12 21 15 22 13 19 15 15 22 13 19 21 11 6 4 27 21 11 6 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.2944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8393 173.4072 161.2678 181.7506 171.0242 179.2992 187.5191 179.1129 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 2 2 3 3 8 8 11 11 4 4 10 10 10 10 12 12 12 12 14 14 4 12 9 9 5 12 13 13 18 4 28 15 15 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 9 9 10 10 13 13 14 14 14 15 15 16 16 19 19 19 19 15 15 15 15 13 13 13 13 15 15 15 15 22 22 22 22 10 10 19 19 14 14 17 17 17 16 16 25 25 10 20 10 20 4 16 4 16 5 14 5 14 16 28 16 28 23 24 23 24 19 19 20 21 17 17 6 18 6 25 25 26 27 -157.8422 79.57 -9.522 -132.1098 134.2438 -109.0468 -47.2924 69.4169 -128.4044 111.6889 118.808 -1.0987 115.6919 -124.7174 2.9024 122.4931 -42.3304 140.8598 74.7992 -102.0106 -49.8553 66.0346 166.0392 48.315 -138.096 -12.6364 6.1181 -172.3674 178.4855 -10.945 -136.1598 0.9885 -160.7811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0235428090 0 0 0 0 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:-.9351,.6696,2.977;-.297,.8811,3.6611;-.7946,1.2957,2.2459;-1.0496,.6106,-.1749;1.1794,-1.5403,-2.1017;.4189,-2.6032,1.3261;-1.6616,4.1622,-.4287;-1.81,4.8994,.1678;-1.2101,-.3633,-.5006;-1.3697,-.9161,.3288;-2.3752,4.1874,-1.07;-.3067,-.6993,-.9125;1.0555,-1.1087,-1.2237;1.2645,-1.7801,-.5243;-.5876,1.8714,.4485;.3755,1.8971,.2138;1.1974,-2.8075,.7878;1.9308,-2.9442,1.3903;-1.2529,-1.6098,1.7721;-2.0288,-2.0799,2.0911;-1.1194,-.8185,2.3661;1.3442,-2.3168,-3.5983;1.1623,-3.2523,-3.7124;2.0143,-2.0905,-4.2471;1.9243,1.4509,-.2514;1.8803,.596,-.7077;2.4842,2.0239,-.7786;-1.0059,2.7083,.1374; 0.000000 0.959110 0.000000 0.972697 1.556354 0.000000 3.154522 3.918497 2.528782 0.000000 5.928520 6.422811 5.553434 3.647881 0.000000 3.907690 4.255021 4.185672 3.839017 3.668514 0.000000 4.931990 5.417960 4.015251 3.612879 6.587000 7.292376 0.000000 5.152485 5.535279 4.282127 4.369164 7.453635 7.911961 0.959833 0.000000 3.638099 4.438653 3.235408 1.039356 3.107793 3.317735 4.548538 5.338787 0.000000 3.117118 3.935101 2.982983 1.639225 3.576915 2.653242 5.142811 5.834410 1.009406 0.000000 5.552211 6.134678 4.675039 3.918177 6.819523 7.724055 0.959756 1.535750 4.731893 5.386467 0.000000 4.170928 4.838949 3.767396 1.676801 2.080851 3.027002 5.069899 5.896800 1.048156 1.648523 5.308793 0.000000 4.977051 5.445226 4.608949 2.913347 0.986081 3.023357 5.983109 6.800389 2.492300 2.885990 6.312091 1.456089 0.000000 4.806091 5.199833 4.623260 3.345551 1.597765 2.194681 6.624414 7.385672 2.851571 2.900518 7.011204 1.946176 0.991815 0.000000 2.821045 3.374342 1.898699 1.480395 4.611388 4.669613 2.677835 3.277508 2.506354 2.897602 3.296259 2.922214 3.791716 4.208350 0.000000 3.295399 3.656337 2.420829 1.958790 4.221686 4.635923 3.113431 3.713857 2.851904 3.312518 3.802641 2.911132 3.400503 3.854460 0.991630 0.000000 4.629249 4.908612 4.788494 4.202259 3.155212 0.968285 7.630875 8.296082 3.664665 3.221426 8.071151 3.098038 2.636731 1.667819 5.019262 4.810162 0.000000 4.877603 4.975248 5.112413 4.895880 3.837917 1.551282 8.167987 8.775613 4.483501 4.016615 8.686519 3.917802 3.311874 2.337698 5.515412 5.219342 0.958953 0.000000 2.597814 3.269062 2.979350 2.960167 4.574619 1.995116 6.190883 6.727144 2.592439 1.605637 6.553281 2.988557 3.815119 3.411719 3.783314 4.168748 2.899489 3.473112 0.000000 3.088780 3.772422 3.597422 3.651351 5.306931 2.617315 6.741474 7.242720 3.214621 2.212381 7.027907 3.727388 4.630854 4.216201 4.515258 5.012092 3.554789 4.113056 0.961640 0.000000 1.619104 2.289492 2.142307 2.916140 5.076071 2.575492 5.736889 6.164700 2.903995 2.054970 6.200234 3.379916 4.207318 3.868104 3.345938 3.773767 3.437229 3.843816 0.998472 1.579183 0.000000 7.572868 8.100578 7.195779 5.100937 1.694129 5.018801 7.814019 8.729619 4.465042 4.974840 7.907648 3.543384 2.679812 3.121515 6.135885 5.764253 4.415958 5.062024 6.007192 6.618423 6.624857 0.000000 8.032943 8.578061 7.746926 5.685801 2.350701 5.134236 8.586765 9.504806 4.928533 5.310326 8.651347 4.063922 3.286308 3.513051 6.828410 6.523009 4.522280 5.169407 6.213744 6.725980 6.933818 0.959879 0.000000 8.276745 8.758569 7.843168 5.767679 2.366995 5.819691 8.196921 9.109126 5.236056 5.811094 8.293018 4.294438 3.320225 3.810206 6.671960 6.203689 5.150902 5.702276 6.865591 7.517972 7.427819 0.959705 1.536704 0.000000 4.382839 4.535093 3.695035 3.091304 3.595184 4.603365 4.499089 5.100351 3.630118 4.097535 5.161848 3.168233 2.872581 3.308992 2.641323 1.677613 4.443212 4.691748 4.853616 5.794929 4.611469 5.072815 5.888893 5.339972 0.000000 4.637711 4.889604 4.045752 2.977948 2.645366 4.062868 5.033986 5.736244 3.242419 3.731320 5.580225 2.549994 1.962761 2.461447 3.008964 2.192316 3.779718 4.115474 4.564179 5.502221 4.521803 4.138504 4.934883 4.445546 0.970048 0.000000 5.256396 5.362093 4.519747 3.853470 4.019480 5.486862 4.677856 5.253982 4.407183 4.972119 5.327199 3.901601 3.471648 4.002877 3.311313 2.333954 5.239434 5.449110 5.803088 6.741158 5.563607 5.300159 6.180040 5.401855 0.958989 1.551999 0.000000 3.496360 4.032102 2.546775 2.121275 5.276284 5.626301 1.692417 2.334210 3.143782 3.647674 2.349610 3.633546 4.546605 5.073319 0.985982 1.603777 5.975048 6.491938 4.623821 5.271618 4.173507 6.688035 7.419621 7.167563 3.212223 3.675045 3.672565 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:2.116,2.3538,.4327;2.3137,2.6898,1.309;2.2854,1.3961,.4443;.8488,-.2361,-.8469;-2.5808,-1.2252,-.0943;-1.7861,2.3419,.2248;3.9257,-2.1146,-.6076;4.833,-1.9558,-.3377;-.0239,.015,-1.3523;-.0858,1.0222,-1.3266;3.9706,-2.5185,-1.4771;-.8229,-.3467,-.7784;-1.8231,-.6812,.2256;-2.1804,.2011,.5041;1.9594,-.4443,.1096;1.507,-.852,.8922;-2.4776,1.8335,.673;-2.6383,2.257,1.5182;-.127,2.5585,-.8619;-.082,3.2226,-1.5559;.713,2.63,-.3269;-3.8879,-2.1226,-.6912;-4.6357,-1.7089,-1.1284;-4.2249,-2.9185,-.2741;.3412,-1.3354,1.9974;-.5314,-1.2778,1.5776;.3832,-2.1817,2.4466;2.6917,-1.0413,-.1721; 0.7739684 0.4807613 0.3614548 -19.30309 -19.27444 -19.27370 -19.27176 -19.26228 -19.26219 -19.26046 -19.26006 -19.25903 -1.21314 -1.16818 -1.16717 -1.16594 -1.15686 -1.15655 -1.14680 -1.14335 -1.13535 -0.71046 -0.70843 -0.69247 -0.68614 -0.68444 -0.68304 -0.68227 -0.67431 -0.67368 -0.66980 -0.59437 -0.57156 -0.56572 -0.54807 -0.53118 -0.52988 -0.52195 -0.51463 -0.49978 -0.47639 -0.47262 -0.46837 -0.46658 -0.46185 -0.45734 -0.45610 -0.45226 -0.12498 -0.10358 -0.09724 -0.07877 -0.07221 -0.06097 -0.04028 -0.02351 -0.01640 -0.01609 -0.01331 -0.00910 -0.00518 0.00221 0.01723 0.01979 0.02766 0.03417 0.04074 0.04895 0.05726 0.05923 0.06632 0.06719 0.07596 0.08374 0.08559 0.08955 0.09364 0.09670 0.10609 0.11568 0.12298 0.13085 0.13168 0.13961 0.14405 0.14666 0.14970 0.15498 0.15986 0.16529 0.16738 0.17063 0.19013 0.19413 0.21556 0.22217 0.23200 0.25064 0.27232 0.29580 0.33227 0.35693 0.35997 0.36304 0.36871 0.37313 0.38471 0.39211 0.39436 0.40284 0.40655 0.41887 0.42413 0.46301 0.46390 0.47302 0.48817 0.49341 0.51116 0.52504 0.55447 0.56860 0.77962 0.78671 0.80220 0.80776 0.81376 0.82005 0.82699 0.83422 0.84200 0.86083 0.86991 0.87442 0.87846 0.88431 0.89435 0.89975 0.90312 0.92337 0.93683 0.94234 0.95078 0.95477 0.97951 0.99339 0.99403 1.01141 1.01652 1.06363 1.07648 1.11805 1.12509 1.12616 1.13243 1.14481 1.15098 1.16197 1.18397 1.19227 1.21547 1.22485 1.23927 1.25212 1.26848 1.27637 1.29271 1.29741 1.30601 1.31514 1.31870 1.34220 1.35307 1.39457 1.39660 1.40812 1.43387 1.44372 1.44833 1.46761 1.47991 1.49541 1.50727 1.51413 1.53082 1.55849 1.57741 1.57996 1.59454 1.67119 1.67680 1.69212 1.71790 1.75822 1.77978 1.84444 1.84909 1.89159 1.89568 1.89892 1.90446 1.96132 1.96518 2.04185 2.09726 2.10198 2.11859 2.13150 2.14769 2.15851 2.17811 2.18520 2.20191 2.21491 2.25266 2.27150 2.30645 2.36184 2.36935 2.37896 2.42916 2.43431 2.45593 2.50330 2.52844 2.53722 2.59716 2.59986 2.64846 2.66218 2.66467 2.67804 2.69159 2.72160 2.93981 2.95982 2.97095 2.98233 2.98745 2.99849 3.00250 3.00516 3.00653 3.01681 3.02854 3.03572 3.06072 3.08319 3.09594 3.10270 3.14438 3.15360 3.16622 3.17131 3.17941 3.18370 3.18482 3.19863 3.21893 3.24252 3.40085 3.54611 3.54785 3.55245 3.56375 3.58164 3.60736 3.61700 3.63037 3.72226 3.73214 3.73407 3.74496 3.76131 3.76739 3.77893 3.79583 3.82171 3.83059 4.80530 4.80868 4.82985 4.84865 4.85416 4.86608 4.88745 4.91245 5.05191 5.20764 5.22154 5.22823 5.23825 5.24955 5.32135 5.32516 5.33750 5.48767 5.49218 5.52993 5.53504 5.54171 5.54648 5.56925 5.58280 5.61547 5.67049 49.72706 49.72949 49.74148 49.74624 49.75897 49.76558 49.78381 49.80691 49.83523 1-A. -0.0670 -1.6346 0.2618 1.6568 1.7039 -24.4745 -46.8380 0.4110 -2.6466 1.6489 24.9068 -1.2716 -23.6351 0.4110 -2.6466 1.6489 3.2955 4.9947 6.0297 -16.5435 -122.8393 -29.0662 6.3599 5.2752 6.6770 14.7634 -548.4204 -828.3531 -353.3283 29.7501 8.7437 56.2849 -18.6404 -21.4908 -17.3094 -195.3032 -287.9635 -120.6513 160.6015 -41.5228 -41.9130 0 0 0 0 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:-.8462,.738,2.9443;-.4728,1.0977,3.754;-.6805,1.3697,2.2196;-.9928,.5926,-.1325;1.2435,-1.5886,-2.11;.4061,-2.5428,1.4899;-1.9384,4.1143,-.3512;-2.2533,4.8179,.2261;-1.1408,-.3887,-.4313;-1.3137,-.9335,.3967;-2.1942,4.3575,-1.2472;-.255,-.7296,-.8531;1.1243,-1.1684,-1.2284;1.3491,-1.83,-.5325;-.5529,1.9175,.4267;.3823,1.9851,.1175;1.1978,-2.7088,.9508;1.747,-3.3495,1.4112;-1.258,-1.6305,1.8731;-2.0304,-2.1044,2.2025;-1.1213,-.8361,2.4544;1.4504,-2.2916,-3.6767;.8741,-2.9329,-4.1057;2.1971,-2.1528,-4.2689;1.8742,1.4649,-.5685;1.8966,.5414,-.8767;2.7764,1.7946,-.5345;-1.0411,2.7198,.1324; 0.000000 0.961457 0.000000 0.975532 1.572044 0.000000 3.083708 3.953478 2.496735 0.000000 5.943610 6.674484 5.585619 3.697206 0.000000 3.800972 4.376328 4.125626 3.797322 3.817225 0.000000 4.842848 5.300985 3.965440 3.653048 6.763244 7.294110 0.000000 5.100453 5.427338 4.282334 4.423912 7.663471 7.927814 0.963062 0.000000 3.570893 4.491386 3.214224 1.036390 3.153199 3.274801 4.573804 5.364570 0.000000 3.082646 4.013009 3.004746 1.646815 3.640388 2.596668 5.141041 5.830171 1.006206 0.000000 5.699702 6.212958 4.820482 4.106119 6.922239 7.865548 0.962991 1.544737 4.929602 5.609991 0.000000 4.113805 4.960979 3.745564 1.676793 2.136244 3.035518 5.152574 5.994367 1.038559 1.650567 5.458329 0.000000 4.992889 5.701776 4.646308 2.963842 0.983892 3.129477 6.169079 7.025710 2.524669 2.939412 6.445787 1.495350 0.000000 4.847943 5.501375 4.683128 3.393170 1.599392 2.342517 6.795307 7.599233 2.878777 2.959382 7.165928 1.971570 0.986136 0.000000 2.795690 3.427738 1.879121 1.503848 4.685598 4.684516 2.711224 3.368086 2.529881 2.950940 3.383624 2.955256 3.882715 4.310666 0.000000 3.324927 3.839560 2.434549 1.972875 4.298235 4.731347 3.184187 3.870811 2.873249 3.387087 3.758812 2.952534 3.508104 3.989023 0.987260 0.000000 4.475734 5.013800 4.665996 4.107414 3.259673 0.972060 7.621384 8.311814 3.572383 3.125077 8.140503 3.046589 2.669584 1.730668 4.974137 4.836466 0.000000 5.077684 5.494916 5.368148 5.042770 3.969072 1.566836 8.508668 9.171375 4.527797 4.029189 9.055237 3.999904 3.480258 2.499033 5.830994 5.656308 0.961364 0.000000 2.631865 3.405506 3.074799 3.005749 4.703697 1.936140 6.197825 6.729400 2.620339 1.633547 6.816728 3.041299 3.938034 3.553025 3.895825 4.341038 2.836267 3.492684 0.000000 3.167276 3.884165 3.727133 3.715180 5.439028 2.576205 6.723274 7.202377 3.266871 2.268385 7.326865 3.791940 4.753894 4.356270 4.638142 5.185738 3.514750 4.055326 0.964217 0.000000 1.671326 2.418484 2.261561 2.957947 5.195472 2.485238 5.748519 6.181771 2.920289 2.068950 6.467272 3.420697 4.326233 4.001594 3.466550 3.959866 3.338587 3.953873 0.993833 1.580672 0.000000 7.634898 8.390599 7.260385 5.181698 1.729631 5.277075 7.973715 8.916055 4.568184 5.106680 7.962173 3.649909 2.713360 3.179538 6.210350 5.816159 4.653125 5.205195 6.210752 6.835005 6.806141 0.000000 8.132567 8.935078 7.806378 5.630422 2.434437 5.628684 8.465878 9.413915 4.902487 5.390421 8.410437 4.087755 3.384542 3.769605 6.790152 6.501129 5.071805 5.601072 6.479883 6.994092 7.170372 0.963024 0.000000 8.345585 9.058726 7.923962 5.901070 2.426580 6.043435 8.469230 9.412881 5.383358 5.964953 8.414106 4.439202 3.371121 3.844957 6.795466 6.297311 5.343455 5.822195 7.066453 7.730065 7.612392 0.963067 1.544546 0.000000 4.502095 4.932228 3.782746 3.028281 3.478195 4.738554 4.647862 5.376844 3.541821 4.104467 5.037740 3.070864 2.816428 3.336689 2.661952 1.722505 4.492788 5.207096 5.035211 5.971958 4.837914 4.894102 5.731753 5.185036 0.000000 4.707649 5.231335 4.112765 2.984101 2.546415 4.163470 5.267764 6.060258 3.207616 3.755375 5.606576 2.499044 1.908800 2.457985 3.097188 2.316448 3.793605 4.516183 4.714854 5.648284 4.701219 4.008111 4.852066 4.342275 0.973865 0.000000 5.132443 5.425290 4.440274 3.976611 4.034661 5.341333 5.257789 5.917525 4.485754 5.003912 5.637612 3.957638 3.462791 3.895560 3.467472 2.488649 4.997867 5.595308 5.814163 6.767518 5.571928 5.322573 6.222748 5.464744 0.961220 1.569075 0.000000 3.445634 4.008712 2.511837 2.144165 5.367495 5.624239 1.727384 2.424973 3.160734 3.672968 2.432057 3.672473 4.653928 5.182275 0.984145 1.601858 5.928856 6.800377 4.690592 5.341980 4.247604 6.769911 7.320057 7.321158 3.250349 3.793894 3.984220 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:2.1888,2.2095,.5397;2.6584,2.6244,1.2688;2.3183,1.2444,.5972;.8388,-.2391,-.7607;-2.694,-1.1161,-.1128;-1.584,2.5228,.1992;3.9687,-2.1218,-.6951;4.9093,-1.9607,-.5657;-.0093,.0595,-1.2761;-.0227,1.0656,-1.2778;3.8949,-2.9488,-1.1829;-.8376,-.2654,-.7405;-1.9355,-.5868,.2226;-2.2677,.3016,.4925;1.9471,-.5555,.2053;1.472,-1.0124,.9403;-2.2816,2.0244,.6572;-2.8348,2.6493,1.1343;.0176,2.6497,-.8813;.1067,3.3103,-1.578;.84,2.6865,-.3244;-4.0049,-2.0789,-.7011;-4.453,-1.9931,-1.5492;-4.4618,-2.7751,-.2172;.1302,-1.5681,1.8665;-.7484,-1.3379,1.5149;.0235,-1.8736,2.7716;2.6735,-1.1391,-.1114; 0.7555762 0.4751923 0.3513226 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. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 -2.63597474e-02 -6.43117393e-01 1.03019203e-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 -0.000880090 -0.001566240 -0.000506319 0.001610597 0.001324498 0.003324747 0.000618157 0.002767141 -0.002657656 -0.000511476 -0.001846380 -0.000462002 0.000467016 0.000057305 0.000130959 -0.003717563 0.000899397 0.002821349 0.001856874 -0.002590352 0.000630079 -0.000292229 0.003539860 0.002212021 -0.000584428 -0.000111393 -0.000195906 0.000131363 0.000497395 -0.001435891 -0.002666326 0.000490572 -0.003149321 -0.001513338 0.000854595 0.000676934 0.001378997 0.001362042 -0.000248992 0.000714370 -0.000210029 -0.000794882 -0.000495612 0.000637509 0.002014773 -0.000298455 0.001058399 0.000040847 -0.000036488 0.000782591 -0.002682368 0.002862177 -0.001728860 0.002339864 0.001891020 -0.001537845 -0.001577644 -0.001915153 -0.002000458 0.001443437 -0.000634917 -0.000498795 0.000804048 -0.000799602 0.001917486 0.002093821 -0.001265198 -0.003637384 -0.000701962 0.002390874 0.001054166 -0.002885146 -0.002054297 0.000102300 0.002098900 0.000166079 -0.003960128 -0.002271749 0.003186368 0.002184088 -0.001280356 0.000391283 0.000158520 0.000218413 0.003960128 0.001734026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657355970835 -688.657357344082 -0.000001373247 -688.657357355868 -0.000000011786 -688.657357356708 -0.000000000840 -688.657357357339 -0.000000000631 -688.657357357366 -0.000000000027 -688.657357357 6 6.864464943383e+02 -2.786437984714e+03 8.263786882620e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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) PT17662.700S Tue Aug 1 12:29:54 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 -0.646320 0.307557 0.368960 0.465484 0.531207 0.358054 -0.605634 0.305144 -0.559423 0.407024 0.301429 0.470083 -0.906338 0.441551 -0.914632 0.436681 -0.637813 0.308750 -0.762281 0.322163 0.451701 -0.608941 0.302771 0.306231 -0.627190 0.350927 0.301689 0.531166 1.00000 -19.31078 -19.27589 -19.26808 -19.26731 -19.26243 -19.26208 -19.25312 -19.25116 -19.24869 -1.21784 -1.16460 -1.16096 -1.15987 -1.14972 -1.14932 -1.13822 -1.13660 -1.13018 -0.71622 -0.71253 -0.69103 -0.68343 -0.68099 -0.67797 -0.67725 -0.66947 -0.66712 -0.66432 -0.58784 -0.56558 -0.56123 -0.54575 -0.52480 -0.52475 -0.51529 -0.51198 -0.50003 -0.47628 -0.46978 -0.46670 -0.45920 -0.45830 -0.44904 -0.44546 -0.44366 -0.12135 -0.10042 -0.09504 -0.07536 -0.07095 -0.05732 -0.03986 -0.01891 -0.01698 -0.01483 -0.00542 -0.00470 -0.00378 0.00089 0.01708 0.02001 0.02764 0.02973 0.04857 0.05177 0.05389 0.06417 0.06591 0.07451 0.07786 0.08316 0.08884 0.09097 0.09732 0.10371 0.11075 0.11438 0.11688 0.12286 0.13102 0.13307 0.14268 0.14950 0.15308 0.15453 0.16258 0.16414 0.16483 0.17960 0.18069 0.18423 0.19747 0.21110 0.21725 0.25637 0.26345 0.29924 0.32471 0.35763 0.35940 0.37038 0.37310 0.38092 0.38161 0.39751 0.40138 0.40375 0.41006 0.41691 0.41899 0.46162 0.47147 0.47778 0.48785 0.49524 0.49945 0.52950 0.54925 0.57738 0.78498 0.78944 0.80275 0.81407 0.81829 0.82493 0.83705 0.84428 0.84799 0.85217 0.85817 0.86929 0.88679 0.88784 0.90062 0.90359 0.91056 0.92279 0.93206 0.94589 0.94959 0.95457 0.97896 0.99104 1.00141 1.01211 1.01970 1.09286 1.09862 1.12457 1.12517 1.12635 1.14216 1.15174 1.17617 1.17893 1.18402 1.20540 1.23242 1.23975 1.25154 1.25864 1.26095 1.30078 1.31051 1.31552 1.32076 1.34441 1.35044 1.36187 1.37232 1.38939 1.39805 1.40982 1.42208 1.42967 1.44933 1.45328 1.47832 1.48915 1.49839 1.50394 1.54598 1.55063 1.56138 1.59377 1.60258 1.66826 1.71395 1.71815 1.72440 1.76518 1.77834 1.85065 1.85215 1.88899 1.90389 1.91306 1.91536 1.94874 1.95136 2.02221 2.08651 2.10702 2.12247 2.14205 2.14583 2.18701 2.19677 2.21103 2.24004 2.24675 2.25982 2.28930 2.29576 2.34304 2.34648 2.36287 2.43251 2.43875 2.44650 2.49229 2.53246 2.55059 2.59925 2.61023 2.63932 2.64700 2.66642 2.67368 2.69816 2.71149 2.93768 2.93795 2.94055 2.95451 2.95924 2.98158 2.99761 3.00400 3.00492 3.01817 3.02771 3.03096 3.03510 3.04703 3.05580 3.09282 3.14151 3.15002 3.16924 3.17311 3.18020 3.19028 3.20027 3.20359 3.23562 3.24483 3.41121 3.56099 3.56186 3.56701 3.58445 3.58646 3.61725 3.62561 3.63256 3.71173 3.72727 3.73172 3.73256 3.76695 3.77304 3.77872 3.79654 3.80650 3.81449 4.79754 4.79975 4.81500 4.83461 4.83796 4.86393 4.89070 4.91819 5.02324 5.22034 5.23968 5.24098 5.24367 5.25227 5.31521 5.32332 5.32442 5.48974 5.49115 5.51917 5.53403 5.53602 5.53910 5.56295 5.56357 5.60270 5.65031 49.72679 49.72960 49.73801 49.75159 49.76729 49.77306 49.78516 49.80498 49.82826 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 -0.689000 0.327371 0.379200 0.458680 0.528296 0.364603 -0.628011 0.309502 -0.556856 0.419301 0.307452 0.461190 -0.880715 0.446215 -0.891478 0.446134 -0.696130 0.340161 -0.741501 0.326982 0.439109 -0.627171 0.307662 0.309165 -0.697143 0.369449 0.333856 0.533679 1.00000 -1.36436106e-01 -4.11765397e-01 -5.72609744e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3468 -1.0466 -0.1455 1.1121 5.0148 -19.9807 -44.0756 0.1872 1.4609 2.2470 24.6953 -0.3002 -24.3951 0.1872 1.4609 2.2470 6.8330 17.7268 17.9050 -8.1927 -118.3091 -28.8725 -8.6478 -5.2428 -12.3148 9.1875 -599.3631 -787.0336 -277.6733 17.5495 47.3110 -23.0076 23.9309 27.5158 -47.4230 -51.6141 -289.0074 -139.3829 201.4371 -45.3986 17.7098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6573574 3.93E-9 4.148E-6 -12.2620567,10.1519171,2.1101396,-11.0040695,-7.8774078,4.9965436 C01 [X(H19O9)] 0.079902 0.0931699 -0.4199755 0.000001425 0.000007787 0.000000462 -0.000000474 0.000000674 -0.000000893 0.000000899 0.000001333 0.000002924 0.000000481 0.000003238 -0.000000219 -0.000005723 -0.000000724 -0.000004213 0.000003421 -0.000000456 0.000000913 0.000003013 -0.000004395 0.000002362 -0.000001896 0.000000877 -0.000002042 0.000001012 -0.000000588 0.000003219 0.000000025 -0.000004775 -0.000001135 -0.000001330 0.000001468 0.000000862 0.000001757 -0.000003105 -0.000003092 0.000008904 -0.000003831 -0.000003280 -0.000006154 0.000001394 0.000014337 -0.000001799 0.000000885 0.000004180 0.000000534 -0.000003659 -0.000005156 -0.000000096 0.000000707 -0.000008232 0.000000282 -0.000000054 -0.000000161 -0.000001735 0.000010241 0.000000826 -0.000000059 0.000000458 0.000000205 -0.000002149 -0.000017344 -0.000003634 0.000000432 0.000001278 0.000004001 0.000001395 0.000000506 -0.000000956 -0.000001171 -0.000000294 -0.000001249 -0.000007122 0.000011028 0.000005268 0.000004952 -0.000000131 -0.000001462 0.000002687 -0.000003671 -0.000002167 -0.000001510 0.000001152 -0.000001668 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:-.8462,.738,2.9443;-.4728,1.0977,3.754;-.6805,1.3697,2.2196;-.9928,.5926,-.1325;1.2435,-1.5886,-2.11;.4061,-2.5428,1.4899;-1.9384,4.1143,-.3512;-2.2533,4.8179,.2261;-1.1408,-.3887,-.4313;-1.3137,-.9335,.3967;-2.1942,4.3575,-1.2472;-.255,-.7296,-.8531;1.1243,-1.1684,-1.2284;1.3491,-1.83,-.5325;-.5529,1.9175,.4267;.3823,1.9851,.1175;1.1978,-2.7088,.9508;1.747,-3.3495,1.4112;-1.258,-1.6305,1.8731;-2.0304,-2.1044,2.2025;-1.1213,-.8361,2.4544;1.4504,-2.2916,-3.6767;.8741,-2.9329,-4.1057;2.1971,-2.1528,-4.2689;1.8742,1.4649,-.5685;1.8966,.5414,-.8767;2.7764,1.7946,-.5345;-1.0411,2.7198,.1324; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization basicity/ CONF161 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:-.8462,.738,2.9443;-.4728,1.0977,3.754;-.6805,1.3697,2.2196;-.9928,.5926,-.1325;1.2435,-1.5886,-2.11;.4061,-2.5428,1.4899;-1.9384,4.1143,-.3512;-2.2533,4.8179,.2261;-1.1408,-.3887,-.4313;-1.3137,-.9335,.3967;-2.1942,4.3575,-1.2472;-.255,-.7296,-.8531;1.1243,-1.1684,-1.2284;1.3491,-1.83,-.5325;-.5529,1.9175,.4267;.3823,1.9851,.1175;1.1978,-2.7088,.9508;1.747,-3.3495,1.4112;-1.258,-1.6305,1.8731;-2.0304,-2.1044,2.2025;-1.1213,-.8361,2.4544;1.4504,-2.2916,-3.6767;.8741,-2.9329,-4.1057;2.1971,-2.1528,-4.2689;1.8742,1.4649,-.5685;1.8966,.5414,-.8767;2.7764,1.7946,-.5345;-1.0411,2.7198,.1324; Optimization basicity/ CONF161 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/CONF161/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 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 14 15 15 16 17 19 19 22 22 25 25 2 3 21 9 15 13 22 17 8 11 28 10 12 19 13 14 17 16 28 25 18 20 21 23 24 26 27 0.9615 0.9755 1.6713 1.0364 1.5038 0.9839 1.7296 0.9721 0.9631 0.963 1.7274 1.0062 1.0386 1.6335 1.4953 0.9861 1.7307 0.9873 0.9841 1.7225 0.9614 0.9642 0.9938 0.963 0.9631 0.9739 0.9612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 9 5 5 12 13 4 4 16 15 6 6 14 10 10 20 5 5 23 16 16 26 1 1 1 7 7 7 9 9 9 10 13 13 13 14 15 15 15 16 17 17 17 19 19 19 22 22 22 25 25 25 3 21 21 11 28 28 10 12 12 19 12 14 14 17 16 28 28 25 14 18 18 20 21 21 23 24 24 26 27 27 108.5013 131.5428 114.8365 106.6472 126.2878 127.0325 107.4505 107.8239 107.6392 165.6813 117.5158 108.5565 103.3017 157.7418 102.7631 117.5123 108.6908 157.5909 117.3784 108.2677 134.3405 119.4196 101.0868 107.6502 127.0558 126.2335 106.6252 115.6162 134.0508 108.3576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 13 9 1 7 9 13 9 1 7 4 5 12 21 28 4 5 12 21 28 15 22 13 19 15 15 22 13 19 15 21 11 6 4 27 21 11 6 4 27 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.2944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8393 173.4072 161.2678 181.7506 171.0242 179.2992 187.5191 179.1129 179.5331 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 2 2 3 3 8 8 11 11 4 4 10 10 10 10 12 12 12 12 14 14 4 12 9 9 5 12 13 13 18 4 28 15 15 16 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 9 9 10 10 13 13 14 14 14 15 15 16 16 25 19 19 19 19 15 15 15 15 13 13 13 13 15 15 15 15 22 22 22 22 10 10 19 19 14 14 17 17 17 16 16 25 25 26 10 20 10 20 4 16 4 16 5 14 5 14 16 28 16 28 23 24 23 24 19 19 20 21 17 17 6 18 6 25 25 26 27 27 -157.8422 79.57 -9.522 -132.1098 134.2438 -109.0468 -47.2924 69.4169 -128.4044 111.6889 118.808 -1.0987 115.6919 -124.7174 2.9024 122.4931 -42.3304 140.8598 74.7992 -102.0106 -49.8553 66.0346 166.0392 48.315 -138.096 -12.6364 6.1181 -172.3674 178.4855 -10.945 -136.1598 0.9885 -160.7811 -166.2963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00015 0.00020 0.00037 0.00063 0.00073 0.00077 0.00097 0.00102 0.00107 0.00270 0.00361 0.00546 0.00862 0.00927 0.01044 0.01105 0.01193 0.01244 0.01253 0.01367 0.01453 0.01475 0.01637 0.01705 0.01769 0.01804 0.01863 0.01952 0.02027 0.02093 0.02184 0.02209 0.02507 0.02833 0.03229 0.03363 0.03750 0.03906 0.03978 0.04627 0.06170 0.06215 0.06713 0.07089 0.07761 0.08060 0.08318 0.10379 0.10382 0.11118 0.12668 0.13681 0.16212 0.16734 0.26570 0.33035 0.34049 0.39172 0.44162 0.45505 0.45906 0.46216 0.46414 0.47220 0.47855 0.48549 0.53312 0.53532 0.53540 0.54038 0.54047 0.54302 0.54352 0.54394 0.86737 1.03388 1.19266 Angle between quadratic step and forces= 85.18 degrees. 1 2 3 0.00075383 0.00000116 0.00000000 0.00000117 0.00000062 0.00000062 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 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 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 1.81689 1.84349 3.15835 1.95849 2.84186 1.85929 3.26853 1.83693 1.81992 1.81979 3.26428 1.90145 1.96259 3.08696 2.82580 1.86353 3.27049 1.86565 1.85977 3.25506 1.81672 1.82211 1.87807 1.81985 1.81993 1.84034 1.81644 1.89370 2.29585 2.00428 1.86135 2.20414 2.21714 1.87536 1.88188 1.87866 2.89168 2.05104 1.89467 1.80295 2.75311 1.79355 2.05098 1.89701 2.75048 2.04864 1.88963 2.34468 2.08426 1.76430 1.87885 2.21754 2.20319 1.86096 2.01788 2.33963 1.89120 3.04201 3.12133 3.02653 2.81465 3.17215 2.98494 3.12936 3.27283 3.12611 3.13344 -2.75487 1.38876 -0.16619 -2.30575 2.34300 -1.90323 -0.82541 1.21155 -2.24108 1.94934 2.07359 -0.01918 2.01921 -2.17673 0.05066 2.13791 -0.73880 2.45847 1.30549 -1.78042 -0.87014 1.15252 2.89793 0.84326 -2.41023 -0.22055 0.10678 -3.00838 3.11516 -0.19103 -2.37644 0.01725 -2.80616 -2.90242 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00064 0.00000 -0.00000 0.00001 -0.00010 -0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00010 0.00013 -0.00029 0.00004 -0.00055 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00039 0.00028 -0.00003 0.00006 -0.00002 0.00006 0.00002 0.00001 -0.00000 -0.00045 -0.00003 -0.00024 0.00054 -0.00005 -0.00004 -0.00001 0.00007 0.00001 0.00001 -0.00012 0.00001 0.00009 -0.00001 -0.00005 0.00004 -0.00002 0.00008 0.00025 -0.00005 0.00012 -0.00013 0.00004 -0.00031 -0.00003 -0.00003 0.00001 -0.00006 -0.00013 -0.00001 -0.00131 -0.00130 0.00044 0.00045 -0.00007 -0.00017 0.00035 0.00025 -0.00030 0.00021 -0.00041 0.00010 0.00037 0.00027 0.00031 0.00021 -0.00195 -0.00145 -0.00256 -0.00206 -0.00017 -0.00011 -0.00011 -0.00017 0.00314 0.00246 -0.00407 0.00157 -0.00563 -0.00047 -0.00040 0.00041 -0.00083 -0.00098 -0.00001 -0.00001 0.00064 0.00000 -0.00000 0.00001 -0.00010 -0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00010 0.00013 -0.00029 0.00004 -0.00055 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00039 0.00028 -0.00003 0.00006 -0.00002 0.00006 0.00002 0.00001 -0.00000 -0.00045 -0.00003 -0.00024 0.00054 -0.00005 -0.00004 -0.00001 0.00007 0.00001 0.00001 -0.00013 0.00001 0.00009 -0.00001 -0.00005 0.00004 -0.00002 0.00008 0.00025 -0.00005 0.00012 -0.00013 0.00004 -0.00031 -0.00003 -0.00003 0.00001 -0.00006 -0.00013 -0.00001 -0.00131 -0.00130 0.00044 0.00045 -0.00007 -0.00017 0.00035 0.00025 -0.00030 0.00021 -0.00041 0.00010 0.00037 0.00027 0.00031 0.00021 -0.00195 -0.00145 -0.00256 -0.00206 -0.00017 -0.00011 -0.00011 -0.00017 0.00314 0.00246 -0.00407 0.00157 -0.00563 -0.00047 -0.00040 0.00041 -0.00083 -0.00098 1.81689 1.84348 3.15899 1.95849 2.84186 1.85930 3.26843 1.83692 1.81992 1.81979 3.26423 1.90142 1.96269 3.08708 2.82551 1.86357 3.26994 1.86564 1.85977 3.25508 1.81672 1.82211 1.87798 1.81985 1.81993 1.84033 1.81645 1.89371 2.29624 2.00455 1.86132 2.20420 2.21712 1.87543 1.88190 1.87867 2.89168 2.05059 1.89464 1.80271 2.75365 1.79350 2.05094 1.89700 2.75055 2.04865 1.88964 2.34456 2.08428 1.76438 1.87884 2.21749 2.20323 1.86095 2.01796 2.33987 1.89115 3.04213 3.12121 3.02657 2.81435 3.17212 2.98490 3.12937 3.27277 3.12598 3.13343 -2.75617 1.38746 -0.16574 -2.30530 2.34293 -1.90340 -0.82506 1.21180 -2.24138 1.94955 2.07318 -0.01907 2.01958 -2.17646 0.05097 2.13812 -0.74076 2.45702 1.30293 -1.78248 -0.87031 1.15242 2.89782 0.84309 -2.40709 -0.21809 0.10271 -3.00681 3.10953 -0.19150 -2.37683 0.01766 -2.80699 -2.90340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002851 0.000754 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.193633e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 584.9784802381 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) -0.0230354818 0.000000 0.961457 0.000000 0.975532 1.572044 0.000000 3.083708 3.953478 2.496735 0.000000 5.943610 6.674484 5.585619 3.697206 0.000000 3.800972 4.376328 4.125626 3.797322 3.817225 0.000000 4.842848 5.300985 3.965440 3.653048 6.763244 7.294110 0.000000 5.100453 5.427338 4.282334 4.423912 7.663471 7.927814 0.963062 0.000000 3.570893 4.491386 3.214224 1.036390 3.153199 3.274801 4.573804 5.364570 0.000000 3.082646 4.013009 3.004746 1.646815 3.640388 2.596668 5.141041 5.830171 1.006206 0.000000 5.699702 6.212958 4.820482 4.106119 6.922239 7.865548 0.962991 1.544737 4.929602 5.609991 0.000000 4.113805 4.960979 3.745564 1.676793 2.136244 3.035518 5.152574 5.994367 1.038559 1.650567 5.458329 0.000000 4.992889 5.701776 4.646308 2.963842 0.983892 3.129477 6.169079 7.025710 2.524669 2.939412 6.445787 1.495350 0.000000 4.847943 5.501375 4.683128 3.393170 1.599392 2.342517 6.795307 7.599233 2.878777 2.959382 7.165928 1.971570 0.986136 0.000000 2.795690 3.427738 1.879121 1.503848 4.685598 4.684516 2.711224 3.368086 2.529881 2.950940 3.383624 2.955256 3.882715 4.310666 0.000000 3.324927 3.839560 2.434549 1.972875 4.298235 4.731347 3.184187 3.870811 2.873249 3.387087 3.758812 2.952534 3.508104 3.989023 0.987260 0.000000 4.475734 5.013800 4.665996 4.107414 3.259673 0.972060 7.621384 8.311814 3.572383 3.125077 8.140503 3.046589 2.669584 1.730668 4.974137 4.836466 0.000000 5.077684 5.494916 5.368148 5.042770 3.969072 1.566836 8.508668 9.171375 4.527797 4.029189 9.055237 3.999904 3.480258 2.499033 5.830994 5.656308 0.961364 0.000000 2.631865 3.405506 3.074799 3.005749 4.703697 1.936140 6.197825 6.729400 2.620339 1.633547 6.816728 3.041299 3.938034 3.553025 3.895825 4.341038 2.836267 3.492684 0.000000 3.167276 3.884165 3.727133 3.715180 5.439028 2.576205 6.723274 7.202377 3.266871 2.268385 7.326865 3.791940 4.753894 4.356270 4.638142 5.185738 3.514750 4.055326 0.964217 0.000000 1.671326 2.418484 2.261561 2.957947 5.195472 2.485238 5.748519 6.181771 2.920289 2.068950 6.467272 3.420697 4.326233 4.001594 3.466550 3.959866 3.338587 3.953873 0.993833 1.580672 0.000000 7.634898 8.390599 7.260385 5.181698 1.729631 5.277075 7.973715 8.916055 4.568184 5.106680 7.962173 3.649909 2.713360 3.179538 6.210350 5.816159 4.653125 5.205195 6.210752 6.835005 6.806141 0.000000 8.132567 8.935078 7.806378 5.630422 2.434437 5.628684 8.465878 9.413915 4.902487 5.390421 8.410437 4.087755 3.384542 3.769605 6.790152 6.501129 5.071805 5.601072 6.479883 6.994092 7.170372 0.963024 0.000000 8.345585 9.058726 7.923962 5.901070 2.426580 6.043435 8.469230 9.412881 5.383358 5.964953 8.414106 4.439202 3.371121 3.844957 6.795466 6.297311 5.343455 5.822195 7.066453 7.730065 7.612392 0.963067 1.544546 0.000000 4.502095 4.932228 3.782746 3.028281 3.478195 4.738554 4.647862 5.376844 3.541821 4.104467 5.037740 3.070864 2.816428 3.336689 2.661952 1.722505 4.492788 5.207096 5.035211 5.971958 4.837914 4.894102 5.731753 5.185036 0.000000 4.707649 5.231335 4.112765 2.984101 2.546415 4.163470 5.267764 6.060258 3.207616 3.755375 5.606576 2.499044 1.908800 2.457985 3.097188 2.316448 3.793605 4.516183 4.714854 5.648284 4.701219 4.008111 4.852066 4.342275 0.973865 0.000000 5.132443 5.425290 4.440274 3.976611 4.034661 5.341333 5.257789 5.917525 4.485754 5.003912 5.637612 3.957638 3.462791 3.895560 3.467472 2.488649 4.997867 5.595308 5.814163 6.767518 5.571928 5.322573 6.222748 5.464744 0.961220 1.569075 0.000000 3.445634 4.008712 2.511837 2.144165 5.367495 5.624239 1.727384 2.424973 3.160734 3.672968 2.432057 3.672473 4.653928 5.182275 0.984145 1.601858 5.928856 6.800377 4.690592 5.341980 4.247604 6.769911 7.320057 7.321158 3.250349 3.793894 3.984220 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:2.1888,2.2095,.5397;2.6584,2.6244,1.2688;2.3183,1.2444,.5972;.8388,-.2391,-.7607;-2.694,-1.1161,-.1128;-1.584,2.5228,.1992;3.9687,-2.1218,-.6951;4.9093,-1.9607,-.5657;-.0093,.0595,-1.2761;-.0227,1.0656,-1.2778;3.8949,-2.9488,-1.1829;-.8376,-.2654,-.7405;-1.9355,-.5868,.2226;-2.2677,.3016,.4925;1.9471,-.5555,.2053;1.472,-1.0124,.9403;-2.2816,2.0244,.6572;-2.8348,2.6493,1.1343;.0176,2.6497,-.8813;.1067,3.3103,-1.578;.84,2.6865,-.3244;-4.0049,-2.0789,-.7011;-4.453,-1.9931,-1.5492;-4.4618,-2.7751,-.2172;.1302,-1.5681,1.8665;-.7484,-1.3379,1.5149;.0235,-1.8736,2.7716;2.6735,-1.1391,-.1114; 0.7555762 0.4751923 0.3513226 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657357357354 -688.657357357 1 6.864465012231e+02 -2.786437983012e+03 8.263786796756e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. 8569 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818822. 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= 3.56D+01 1.27D+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= 1.18D+00 1.50D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.08D-03 1.04D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.27D-05 5.03D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.43D-08 2.41D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.50D-11 4.80D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.26D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.378 0.444 77.420 0.408 -1.031 67.962 90.129 0.993 87.863 0.814 -1.155 83.465 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3579.500S Tue Aug 1 12:37:22 2023 -19.31078 -19.27589 -19.26808 -19.26731 -19.26243 -19.26208 -19.25312 -19.25116 -19.24869 -1.21784 -1.16460 -1.16096 -1.15987 -1.14972 -1.14932 -1.13822 -1.13660 -1.13018 -0.71622 -0.71253 -0.69103 -0.68343 -0.68099 -0.67797 -0.67725 -0.66947 -0.66712 -0.66432 -0.58784 -0.56558 -0.56123 -0.54575 -0.52480 -0.52475 -0.51529 -0.51198 -0.50003 -0.47628 -0.46978 -0.46670 -0.45920 -0.45830 -0.44904 -0.44546 -0.44366 -0.12135 -0.10042 -0.09504 -0.07536 -0.07095 -0.05732 -0.03986 -0.01891 -0.01698 -0.01483 -0.00542 -0.00470 -0.00378 0.00089 0.01708 0.02001 0.02764 0.02973 0.04857 0.05177 0.05389 0.06417 0.06591 0.07451 0.07786 0.08316 0.08884 0.09097 0.09732 0.10371 0.11075 0.11438 0.11688 0.12286 0.13102 0.13307 0.14268 0.14950 0.15308 0.15453 0.16258 0.16414 0.16483 0.17960 0.18069 0.18423 0.19747 0.21110 0.21725 0.25637 0.26345 0.29924 0.32471 0.35763 0.35940 0.37038 0.37310 0.38092 0.38161 0.39751 0.40138 0.40375 0.41006 0.41691 0.41899 0.46162 0.47147 0.47778 0.48785 0.49524 0.49945 0.52950 0.54925 0.57738 0.78498 0.78944 0.80275 0.81407 0.81829 0.82493 0.83705 0.84428 0.84799 0.85217 0.85817 0.86929 0.88679 0.88784 0.90062 0.90359 0.91056 0.92279 0.93206 0.94589 0.94959 0.95457 0.97896 0.99104 1.00141 1.01211 1.01970 1.09286 1.09862 1.12457 1.12517 1.12635 1.14216 1.15174 1.17617 1.17893 1.18402 1.20540 1.23242 1.23975 1.25154 1.25864 1.26095 1.30078 1.31051 1.31552 1.32076 1.34441 1.35044 1.36187 1.37232 1.38939 1.39805 1.40982 1.42208 1.42967 1.44933 1.45328 1.47832 1.48915 1.49839 1.50394 1.54598 1.55063 1.56138 1.59377 1.60258 1.66826 1.71395 1.71815 1.72440 1.76518 1.77833 1.85065 1.85215 1.88899 1.90390 1.91306 1.91536 1.94874 1.95136 2.02221 2.08651 2.10702 2.12247 2.14205 2.14583 2.18701 2.19677 2.21103 2.24004 2.24675 2.25982 2.28930 2.29576 2.34304 2.34648 2.36287 2.43251 2.43875 2.44650 2.49229 2.53246 2.55059 2.59925 2.61023 2.63932 2.64700 2.66642 2.67368 2.69816 2.71149 2.93768 2.93795 2.94055 2.95451 2.95924 2.98158 2.99761 3.00400 3.00492 3.01817 3.02771 3.03096 3.03510 3.04703 3.05580 3.09282 3.14151 3.15002 3.16924 3.17311 3.18020 3.19028 3.20027 3.20359 3.23562 3.24483 3.41121 3.56099 3.56186 3.56701 3.58445 3.58646 3.61725 3.62561 3.63256 3.71173 3.72727 3.73172 3.73256 3.76695 3.77304 3.77872 3.79654 3.80650 3.81449 4.79754 4.79975 4.81500 4.83461 4.83796 4.86393 4.89070 4.91819 5.02324 5.22034 5.23968 5.24098 5.24367 5.25227 5.31521 5.32332 5.32442 5.48974 5.49115 5.51917 5.53403 5.53602 5.53910 5.56294 5.56357 5.60270 5.65031 49.72679 49.72960 49.73801 49.75159 49.76729 49.77306 49.78516 49.80498 49.82826 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 -0.689000 0.327371 0.379200 0.458680 0.528296 0.364603 -0.628011 0.309502 -0.556856 0.419301 0.307452 0.461190 -0.880715 0.446215 -0.891478 0.446134 -0.696130 0.340161 -0.741502 0.326982 0.439109 -0.627171 0.307662 0.309165 -0.697144 0.369449 0.333857 0.533679 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 0.017571 -0.011057 0.782315 0.093796 0.088334 0.008634 0.024589 -0.010344 0.006162 1.00000 -1.36436336e-01 -4.11765179e-01 -5.72609142e-02 8.23778479e+01 4.44150865e-01 7.74199638e+01 4.07838403e-01 -1.03123758e+00 6.79622910e+01 -3.1941 -1.7506 -0.0014 0.0004 0.0007 2.5791 25.0173 31.0797 37.7179 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 25.0171 31.0790 37.7172 44.6161 48.0085 49.6388 53.7602 59.8531 63.4447 90.7712 96.6286 108.5493 114.9248 133.7334 161.4063 166.4762 173.1972 174.8809 183.3053 189.7414 210.2466 236.8308 271.7382 281.2717 287.1916 311.0301 314.9968 319.9598 371.6635 386.7894 399.4386 451.1190 467.6844 470.4219 514.5487 538.4625 570.3804 648.0219 697.1311 742.6303 796.8469 850.9123 861.9143 927.4703 943.8300 986.6770 1013.8671 1096.5082 1422.6460 1626.1244 1628.0218 1632.5540 1638.5233 1638.7658 1647.9193 1654.4077 1665.2748 1784.9322 1798.3970 2411.1450 2612.9430 3067.6024 3290.4021 3400.8186 3427.8254 3459.5412 3469.3797 3614.9430 3644.2903 3674.5056 3816.5140 3816.8045 3851.0549 3892.0251 3896.0416 3896.4133 3912.8544 3913.2234 5.3922 5.2765 4.7104 5.1498 4.9715 4.0204 5.6319 1.1304 1.0699 3.1405 3.9016 1.2802 5.0911 1.2560 5.1398 4.4225 3.6116 1.1575 1.2961 1.1393 4.4039 4.5364 4.4992 4.8166 4.3931 1.6850 1.3110 2.1328 3.6611 2.1222 1.7300 1.0790 1.0829 1.0501 1.1264 1.0356 1.0439 1.0633 1.0452 1.0707 1.0307 1.0371 1.0422 1.0728 1.0767 1.0619 1.0539 1.0378 1.0842 1.0813 1.0809 1.0824 1.0857 1.0879 1.0718 1.0729 1.0697 1.0361 1.0406 1.1273 1.0729 1.0565 1.0652 1.0586 1.0532 1.0797 1.0794 1.0579 1.0573 1.0566 1.0445 1.0444 1.0665 1.0711 1.0723 1.0726 1.0837 1.0837 0.0020 0.0030 0.0039 0.0060 0.0068 0.0058 0.0096 0.0024 0.0025 0.0152 0.0215 0.0089 0.0396 0.0132 0.0789 0.0722 0.0638 0.0209 0.0257 0.0242 0.1147 0.1499 0.1957 0.2245 0.2135 0.0960 0.0766 0.1286 0.2980 0.1871 0.1626 0.1294 0.1395 0.1369 0.1757 0.1769 0.2001 0.2631 0.2993 0.3479 0.3856 0.4424 0.4562 0.5437 0.5651 0.6091 0.6383 0.7352 1.2928 1.6846 1.6879 1.6997 1.7174 1.7213 1.7149 1.7303 1.7478 1.9450 1.9830 3.8614 4.3160 5.8577 6.7947 7.2134 7.2909 7.6133 7.6548 8.1449 8.2733 8.4056 8.9634 8.9647 9.3189 9.5592 9.5902 9.5941 9.7757 9.7776 1.3334 1.5598 2.1533 3.9676 1.8985 6.2774 1.4692 1.4259 6.2582 12.4698 1.8209 47.7788 11.1453 139.7064 8.3874 14.8031 20.0438 215.2767 336.3869 164.6045 88.1036 42.1301 24.2743 50.7796 68.7040 15.0551 66.8002 42.4870 74.5736 45.5329 19.4076 27.0503 48.5299 93.4858 56.3873 26.3633 37.8239 158.7991 60.0984 119.2228 97.5023 35.5142 68.9850 165.0934 195.2393 128.2677 119.0634 18.9387 337.9229 84.3873 133.9001 150.4298 18.2615 60.1799 33.2689 13.7335 11.1098 10.8252 35.9204 2979.9920 1543.0293 913.3677 1080.6198 804.3218 1042.9973 1160.5626 1273.2640 351.6772 313.5671 347.7061 32.6417 29.8351 109.1076 126.5031 118.3982 166.4784 129.6294 129.5623 0.05 0.01 0.05 0.14 -0.01 -0.00 0.07 0.01 -0.00 0.01 0.06 0.02 0.06 -0.02 0.01 -0.07 0.04 0.01 -0.20 -0.22 -0.12 -0.17 -0.34 -0.17 0.01 0.09 0.04 0.01 0.09 0.07 -0.33 -0.20 -0.13 0.01 0.07 0.03 0.01 0.04 0.02 -0.05 0.03 -0.02 0.02 0.01 -0.02 0.02 0.05 0.01 -0.14 0.04 -0.11 -0.09 0.02 -0.03 0.01 0.07 0.12 0.01 0.09 0.13 0.02 0.05 0.11 0.22 -0.20 -0.05 0.17 -0.17 -0.02 0.27 -0.23 -0.06 0.02 0.17 0.08 0.02 0.13 0.06 0.02 0.19 0.08 -0.04 -0.05 -0.05 0.08 0.10 -0.23 0.15 0.14 -0.30 0.06 0.10 -0.16 -0.01 0.04 -0.01 -0.01 -0.04 -0.07 0.03 -0.07 0.20 -0.08 -0.11 0.15 -0.07 -0.13 0.09 -0.02 0.02 -0.01 -0.06 0.02 0.00 -0.13 -0.17 0.26 -0.01 -0.01 -0.01 -0.00 -0.07 -0.03 0.01 -0.09 0.05 -0.01 0.07 -0.01 -0.01 0.12 0.02 0.11 -0.11 0.29 0.08 -0.13 0.27 -0.10 0.02 0.02 -0.20 0.02 0.01 -0.04 0.05 -0.07 0.01 0.01 -0.20 0.04 0.08 -0.20 0.02 -0.05 -0.28 0.02 0.07 0.02 0.01 -0.01 -0.00 0.03 0.18 0.06 -0.03 0.03 0.03 -0.04 0.04 0.06 -0.04 0.02 0.06 -0.04 0.03 0.04 0.01 0.09 -0.07 0.02 0.01 -0.06 0.06 0.06 0.01 -0.07 -0.06 0.13 -0.07 -0.02 0.03 0.03 0.10 -0.11 0.03 0.11 -0.08 -0.10 -0.18 0.33 0.02 0.09 -0.15 0.02 0.06 -0.13 0.01 0.04 -0.10 -0.06 0.05 -0.03 -0.10 0.03 -0.06 0.13 0.04 0.09 -0.06 0.06 -0.15 0.03 0.09 -0.03 0.06 0.12 -0.01 0.01 0.08 -0.00 0.04 -0.17 0.19 0.01 -0.40 0.19 0.18 -0.17 0.32 -0.07 -0.16 -0.18 -0.04 -0.01 -0.16 -0.08 0.18 -0.06 -0.05 0.03 0.01 -0.05 0.06 -0.01 -0.05 0.13 -0.05 -0.06 0.06 0.10 0.01 -0.02 0.16 0.01 0.03 0.05 0.08 0.03 -0.10 -0.17 0.12 -0.18 -0.15 0.16 -0.41 0.03 -0.07 0.08 0.03 -0.07 -0.02 -0.27 -0.03 0.09 0.01 -0.02 0.08 0.01 0.02 0.08 0.02 0.03 0.06 -0.05 0.03 0.21 -0.06 -0.00 0.18 0.15 0.05 0.04 0.08 0.11 -0.12 0.04 -0.03 -0.17 0.06 -0.08 -0.22 0.02 0.02 -0.15 0.12 -0.02 -0.10 0.20 -0.04 -0.15 0.11 -0.04 -0.15 -0.07 -0.18 0.08 -0.04 -0.07 0.09 -0.08 0.04 0.15 -0.07 0.03 0.16 0.19 -0.10 -0.07 0.06 -0.16 0.05 0.05 -0.12 -0.03 -0.09 -0.06 -0.01 -0.11 -0.00 -0.05 0.11 0.00 0.08 0.07 0.19 -0.05 0.05 0.37 -0.10 -0.07 -0.01 -0.01 -0.02 -0.01 0.03 0.21 0.15 -0.02 -0.09 0.01 -0.04 -0.12 0.02 -0.07 -0.12 0.02 -0.07 -0.09 -0.07 -0.00 -0.09 -0.05 0.01 0.09 0.03 0.08 0.01 0.07 -0.06 0.11 -0.03 0.08 0.12 -0.02 0.09 0.14 -0.09 0.05 -0.00 -0.18 -0.02 0.12 -0.41 -0.10 -0.07 -0.06 0.10 -0.16 0.17 0.07 -0.15 0.12 0.01 -0.21 0.12 0.05 -0.07 -0.05 0.01 -0.10 0.05 0.17 -0.26 0.02 0.29 -0.03 0.05 0.11 0.07 -0.01 -0.01 0.03 -0.08 -0.10 0.04 -0.09 -0.03 -0.07 -0.03 -0.10 -0.05 0.05 -0.36 0.09 -0.04 -0.06 0.06 -0.04 -0.05 -0.15 -0.18 0.16 0.07 -0.06 -0.11 0.04 -0.09 -0.13 0.05 -0.09 -0.11 0.04 0.04 0.01 0.04 0.08 0.03 0.11 -0.12 0.05 -0.06 -0.12 -0.15 0.02 -0.04 -0.03 0.05 -0.03 -0.01 -0.03 -0.02 0.04 -0.14 0.03 0.03 0.04 -0.20 -0.09 -0.29 0.21 0.15 0.02 0.21 0.07 0.02 0.08 -0.02 -0.02 0.24 0.08 0.02 0.02 0.02 0.25 0.13 -0.12 0.37 0.19 -0.23 0.18 0.12 0.01 0.07 0.06 0.14 -0.00 -0.12 -0.09 -0.01 -0.09 0.00 -0.10 0.05 -0.04 -0.08 -0.00 -0.11 0.10 0.04 0.07 0.06 0.04 0.10 -0.20 0.03 0.02 0.07 -0.03 -0.03 0.00 -0.12 -0.10 -0.01 -0.12 -0.10 0.03 0.10 0.16 0.00 0.07 0.13 -0.10 -0.12 -0.16 -0.06 -0.16 -0.04 0.05 0.03 0.13 -0.02 0.03 0.11 0.10 0.06 0.05 -0.18 0.00 0.09 -0.21 -0.04 0.10 -0.17 0.03 0.14 -0.04 -0.11 -0.04 -0.03 -0.12 -0.08 -0.09 -0.11 -0.04 0.00 0.08 0.13 0.02 -0.02 -0.01 -0.00 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 0.01 0.00 0.02 -0.03 0.01 -0.00 0.02 -0.00 0.02 0.03 0.37 -0.54 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.36 0.63 -0.01 0.01 0.01 0.00 0.01 0.03 -0.01 0.01 0.02 -0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.04 0.01 -0.02 -0.06 0.01 -0.05 -0.01 0.00 0.03 -0.01 0.01 0.03 -0.00 -0.01 0.02 0.01 0.02 -0.01 0.08 -0.02 -0.05 -0.05 0.07 -0.00 0.02 -0.02 -0.01 0.02 -0.00 0.01 0.04 0.06 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.08 0.10 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 0.04 -0.09 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.07 0.02 -0.08 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.47 -0.44 -0.29 -0.43 0.44 0.22 0.02 -0.02 -0.02 0.01 -0.02 0.00 0.02 -0.15 -0.06 0.01 0.01 -0.01 -0.07 -0.10 -0.09 0.23 -0.03 -0.32 -0.03 -0.10 -0.04 0.10 0.00 0.02 0.10 0.04 -0.09 -0.13 0.03 0.05 0.06 0.02 -0.06 0.05 -0.05 0.07 0.14 0.02 -0.03 0.10 0.02 -0.02 0.07 -0.02 -0.01 0.11 0.03 -0.06 0.09 0.06 -0.10 0.05 0.05 -0.10 0.01 -0.11 0.09 -0.03 -0.08 0.08 -0.09 -0.01 0.07 -0.27 -0.03 -0.11 -0.12 0.03 0.03 -0.14 0.05 0.04 -0.10 0.03 0.00 0.04 0.08 0.05 0.16 -0.13 -0.03 0.06 0.12 0.11 -0.07 -0.02 0.06 -0.02 0.08 -0.00 -0.12 0.52 0.24 0.01 -0.12 0.10 -0.03 0.08 -0.00 -0.03 0.15 -0.04 0.06 0.09 0.03 0.09 -0.06 0.12 -0.11 0.10 -0.05 -0.05 0.06 0.06 0.10 -0.09 -0.06 0.12 -0.02 -0.30 0.09 -0.09 0.12 0.07 -0.08 0.07 0.03 -0.16 0.07 0.04 -0.04 0.08 -0.11 0.10 -0.05 -0.10 0.11 -0.04 0.18 0.01 0.08 0.15 -0.01 0.04 -0.06 0.10 0.09 0.12 0.10 0.30 -0.05 -0.09 -0.03 -0.07 -0.13 -0.07 -0.05 -0.02 -0.03 -0.02 -0.07 -0.01 -0.18 -0.01 0.08 0.02 -0.06 0.05 -0.09 0.06 -0.15 -0.09 0.08 -0.15 -0.15 -0.36 -0.30 0.15 -0.00 0.05 -0.03 -0.03 -0.01 0.07 -0.01 -0.07 -0.04 -0.03 0.01 0.00 0.01 -0.02 0.03 0.02 -0.01 0.05 -0.03 0.04 -0.03 0.02 0.02 -0.03 0.10 -0.09 0.02 0.01 -0.05 0.01 0.01 -0.04 -0.02 -0.00 0.05 0.02 0.01 -0.05 0.05 0.00 -0.03 0.07 0.00 0.01 -0.04 -0.01 0.02 -0.03 -0.02 0.01 -0.00 -0.02 -0.03 0.48 -0.10 0.63 -0.02 0.02 -0.00 -0.06 0.05 0.02 -0.00 0.02 -0.03 0.05 -0.00 0.02 0.00 0.06 0.05 -0.13 0.19 0.13 -0.03 0.03 0.03 -0.03 -0.04 -0.01 -0.08 -0.42 -0.13 -0.03 -0.00 0.02 -0.12 -0.06 -0.02 0.27 -0.00 -0.30 -0.05 -0.06 -0.04 -0.00 0.12 0.13 -0.06 -0.08 -0.04 0.08 0.02 -0.09 0.12 -0.07 -0.04 0.12 0.00 -0.07 -0.02 0.19 0.20 -0.03 0.19 0.16 0.17 -0.14 0.08 -0.03 0.10 0.13 -0.08 -0.09 0.01 -0.07 -0.09 0.01 0.05 -0.09 0.01 0.06 -0.09 0.02 0.12 -0.03 -0.08 0.25 -0.07 0.12 0.00 0.25 -0.10 0.01 0.19 -0.16 0.01 0.24 -0.13 -0.14 -0.10 -0.04 -0.14 -0.12 -0.05 -0.12 -0.11 -0.05 0.02 -0.00 0.06 0.01 -0.07 0.05 0.02 0.06 0.09 0.03 -0.09 -0.03 -0.01 -0.00 0.06 0.42 0.07 -0.26 0.06 0.01 0.02 -0.01 -0.02 -0.01 -0.03 0.00 0.02 0.05 -0.02 0.04 0.00 0.03 -0.01 -0.00 -0.11 0.17 -0.02 -0.04 -0.01 -0.01 -0.04 -0.00 -0.03 -0.05 0.12 -0.02 -0.03 0.01 -0.03 0.00 0.02 -0.02 0.01 0.01 0.01 0.03 -0.02 -0.01 0.06 -0.01 -0.01 0.01 -0.02 0.29 -0.01 0.35 0.02 -0.04 0.01 -0.02 -0.05 0.00 0.02 -0.00 -0.00 -0.01 -0.01 -0.01 0.06 -0.07 -0.06 -0.09 0.06 0.02 0.01 -0.01 -0.05 0.02 0.05 -0.04 0.06 0.62 0.17 0.00 0.02 -0.00 0.05 0.06 0.04 0.05 0.06 0.04 0.04 0.06 0.05 -0.02 0.00 -0.07 -0.02 0.06 -0.12 -0.16 0.17 0.12 0.02 -0.02 0.01 0.02 0.03 -0.09 0.03 0.02 -0.11 0.05 0.03 -0.08 0.02 0.04 -0.10 0.00 0.05 -0.13 -0.02 0.07 -0.14 -0.06 0.03 -0.07 -0.02 -0.01 -0.02 0.06 -0.02 0.02 -0.16 0.17 0.11 -0.01 0.15 0.30 0.06 -0.02 -0.08 0.08 -0.04 -0.10 0.04 0.01 -0.05 -0.14 -0.13 -0.08 -0.29 -0.08 0.01 -0.23 0.04 0.07 0.18 -0.14 0.24 0.17 -0.17 0.28 0.22 -0.15 0.25 -0.00 0.01 -0.02 0.07 0.29 0.05 -0.13 0.28 0.19 0.08 0.30 0.08 -0.07 -0.05 -0.07 0.01 -0.00 0.00 0.03 -0.05 -0.01 0.17 -0.11 -0.11 0.14 -0.20 0.21 -0.07 -0.02 -0.05 -0.04 -0.03 -0.03 0.25 -0.25 0.12 -0.06 -0.01 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.01 -0.08 -0.10 -0.06 -0.05 -0.09 -0.04 0.02 -0.05 -0.03 0.15 -0.08 0.15 -0.02 0.02 0.01 -0.08 0.03 0.01 -0.02 0.10 -0.00 0.05 0.06 0.04 0.19 -0.09 -0.05 0.16 -0.06 -0.03 -0.16 -0.07 0.11 -0.13 -0.03 0.06 -0.21 0.05 0.14 -0.07 -0.09 -0.04 -0.06 0.03 -0.05 -0.12 0.03 -0.01 -0.04 0.03 -0.05 -0.03 -0.06 -0.01 -0.05 0.08 -0.06 0.27 -0.02 -0.13 0.02 -0.03 0.02 0.03 0.06 -0.21 -0.03 -0.09 -0.01 -0.05 -0.11 -0.00 -0.02 0.10 -0.20 -0.06 -0.08 0.01 -0.03 0.07 -0.08 0.02 0.11 -0.11 0.02 0.01 0.01 0.05 0.01 0.03 0.20 0.07 -0.13 0.20 0.15 -0.22 -0.16 -0.01 0.21 -0.21 0.07 0.27 -0.12 -0.05 0.16 0.01 -0.05 -0.03 -0.26 0.12 0.12 -0.18 0.22 0.18 0.06 -0.06 0.06 0.05 -0.03 0.10 0.09 0.13 0.13 0.03 0.02 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 0.05 -0.07 -0.02 -0.31 0.52 0.01 0.01 -0.01 0.01 0.01 0.00 -0.03 -0.30 0.52 0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.10 0.04 -0.15 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.04 -0.02 -0.21 0.22 0.12 -0.19 0.18 0.10 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.20 -0.06 0.00 -0.00 0.00 0.02 0.03 0.02 0.06 0.04 -0.02 0.02 0.04 0.03 0.02 -0.00 0.02 0.01 -0.03 0.03 -0.05 -0.01 0.00 0.01 -0.02 0.02 0.02 0.14 -0.21 0.01 0.01 0.01 0.01 0.01 0.01 0.04 0.12 -0.23 0.02 -0.00 -0.01 0.01 -0.03 0.03 0.00 -0.03 0.03 -0.02 -0.03 -0.01 -0.04 -0.02 -0.02 -0.02 -0.02 0.03 -0.13 -0.01 -0.12 0.02 0.02 -0.04 0.03 0.00 -0.05 0.01 0.04 -0.03 0.06 -0.04 -0.02 -0.33 0.42 0.23 -0.38 0.43 0.23 -0.04 0.00 -0.03 -0.03 0.01 -0.05 -0.03 0.25 0.06 -0.02 -0.03 -0.01 -0.03 0.02 0.06 0.64 0.17 -0.46 0.05 0.03 0.07 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.02 -0.00 0.01 0.01 -0.01 0.01 0.01 0.06 -0.09 -0.01 -0.03 -0.03 -0.00 -0.03 -0.02 0.02 0.02 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.01 -0.00 -0.03 0.00 -0.02 -0.01 0.00 -0.00 0.03 -0.01 0.01 -0.21 0.03 -0.30 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.04 0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 0.06 -0.05 -0.03 -0.00 0.02 0.02 -0.01 -0.00 0.04 -0.01 -0.39 -0.12 -0.03 0.00 -0.01 0.03 0.09 0.02 -0.02 0.10 0.05 0.04 0.10 0.05 0.25 -0.09 0.11 0.06 -0.02 0.19 0.02 0.07 -0.05 -0.10 0.06 0.04 -0.15 0.24 0.16 0.23 -0.06 -0.00 0.16 -0.08 -0.02 0.11 0.04 0.04 0.25 -0.03 -0.08 0.08 -0.03 0.15 0.08 -0.01 0.09 -0.08 -0.20 -0.09 -0.11 -0.16 -0.08 0.02 0.11 -0.01 0.10 0.13 0.05 -0.09 0.05 0.03 -0.15 0.06 0.04 -0.09 0.11 0.01 -0.13 -0.08 -0.04 0.07 -0.08 -0.15 -0.12 -0.24 -0.25 0.02 0.05 -0.08 0.02 0.08 -0.07 0.04 0.05 -0.08 -0.09 -0.21 -0.10 -0.09 -0.02 -0.07 -0.09 0.06 -0.13 -0.09 -0.03 0.01 -0.02 0.13 -0.16 0.11 -0.07 0.23 0.06 0.08 0.04 0.13 -0.09 -0.04 0.17 -0.18 -0.24 0.02 0.15 -0.16 -0.00 0.19 -0.00 -0.03 -0.01 -0.15 0.11 0.08 -0.16 0.12 -0.07 0.18 0.11 -0.07 0.16 -0.03 0.13 0.10 -0.11 0.10 0.05 0.02 0.10 -0.01 0.02 0.11 -0.03 0.05 -0.13 0.08 0.06 -0.13 0.08 0.06 -0.16 0.10 -0.11 -0.09 -0.03 0.06 0.07 -0.11 -0.26 -0.13 -0.24 -0.10 0.00 -0.01 -0.09 0.02 -0.05 -0.13 0.05 0.01 -0.00 0.13 0.16 0.12 -0.08 0.06 0.01 -0.18 0.18 0.01 -0.09 0.05 -0.01 -0.04 -0.02 0.04 0.19 0.16 -0.06 -0.10 -0.03 0.08 -0.04 -0.03 0.11 -0.20 -0.09 -0.02 -0.16 -0.10 -0.00 -0.19 -0.29 -0.08 -0.02 -0.03 -0.03 -0.01 0.03 0.04 0.20 0.12 0.07 0.25 0.05 -0.03 0.10 0.09 -0.06 0.09 0.07 -0.01 -0.15 -0.00 -0.07 -0.21 -0.00 -0.07 0.19 -0.07 -0.11 0.37 0.09 -0.07 0.12 -0.08 -0.10 -0.08 -0.05 -0.08 -0.04 -0.05 -0.15 -0.07 -0.08 0.00 0.00 -0.03 -0.00 0.14 0.07 0.06 0.01 -0.02 -0.00 0.12 0.13 0.07 -0.03 0.03 0.02 -0.03 0.07 -0.06 -0.04 0.14 -0.07 -0.01 0.11 -0.07 -0.21 -0.03 -0.01 0.13 -0.01 0.09 -0.08 -0.06 0.05 0.03 0.08 -0.04 -0.07 -0.02 -0.08 -0.08 -0.06 0.28 -0.12 -0.04 -0.07 -0.10 -0.10 -0.05 -0.19 -0.09 -0.06 -0.22 -0.04 -0.20 0.02 0.21 -0.27 0.00 0.18 -0.01 0.16 0.02 0.04 0.20 0.02 -0.07 0.08 -0.02 -0.06 0.09 -0.01 -0.07 0.05 -0.04 0.06 0.05 0.05 0.19 0.16 -0.01 -0.01 -0.01 -0.10 0.16 0.08 -0.12 0.11 -0.07 -0.12 0.23 0.02 -0.13 -0.23 -0.00 0.19 -0.09 0.08 -0.07 -0.12 0.17 -0.10 -0.11 0.08 0.05 -0.05 0.00 0.07 -0.03 0.19 -0.00 0.04 -0.18 0.01 0.01 -0.04 -0.03 -0.05 0.20 0.13 0.01 0.10 0.02 0.09 0.12 0.07 0.30 -0.07 -0.01 -0.03 0.16 -0.02 -0.05 0.20 0.01 -0.04 0.22 -0.01 -0.16 -0.11 0.12 -0.21 -0.11 0.10 0.00 -0.18 -0.02 0.02 -0.19 0.01 0.11 -0.12 0.04 0.09 -0.14 0.02 0.12 -0.09 0.05 -0.01 -0.01 -0.02 -0.13 -0.09 0.03 0.06 0.03 0.10 0.17 0.04 -0.09 0.16 0.11 -0.03 0.23 0.05 -0.08 -0.20 -0.13 0.09 -0.08 0.03 -0.05 -0.06 0.04 -0.07 -0.09 0.03 -0.04 -0.01 -0.09 -0.00 -0.03 -0.11 0.15 0.03 -0.03 0.07 0.01 0.03 0.02 0.08 -0.25 -0.16 0.00 -0.07 -0.01 0.04 -0.07 -0.02 -0.32 0.06 0.03 -0.03 -0.04 -0.03 -0.03 0.01 -0.04 -0.07 0.00 -0.05 -0.00 -0.05 -0.01 0.03 -0.06 0.01 -0.02 -0.01 0.02 -0.02 0.01 0.00 0.11 0.07 0.04 0.10 0.11 0.08 0.11 0.03 0.04 0.01 -0.02 0.06 0.37 0.41 -0.09 -0.33 -0.12 -0.40 0.01 -0.00 -0.00 0.03 0.06 0.01 -0.01 -0.00 -0.00 0.10 0.04 0.05 0.03 -0.02 0.02 0.03 -0.02 0.02 0.08 -0.01 -0.02 -0.01 0.05 0.01 0.00 -0.07 0.14 -0.00 -0.01 -0.03 -0.04 -0.03 -0.02 -0.14 0.39 0.23 -0.00 0.04 0.01 -0.02 0.04 0.01 0.46 -0.06 -0.05 -0.01 0.01 -0.02 -0.00 0.04 -0.03 -0.04 0.03 -0.05 0.05 0.04 0.00 0.03 0.07 0.01 0.02 -0.02 -0.01 0.00 -0.02 -0.01 -0.04 -0.03 -0.02 -0.04 -0.04 -0.03 -0.05 -0.02 -0.02 0.00 -0.03 0.05 0.29 0.37 -0.07 -0.32 -0.09 -0.35 -0.01 -0.02 0.02 0.00 0.05 0.03 -0.03 -0.01 0.02 -0.09 -0.09 -0.09 -0.10 0.01 -0.06 -0.08 0.03 -0.08 -0.02 0.02 -0.12 0.00 -0.06 -0.00 0.01 0.02 -0.07 0.03 0.00 0.10 -0.04 -0.05 -0.03 -0.16 0.44 0.27 -0.01 -0.12 -0.03 0.01 -0.13 -0.09 0.54 -0.08 -0.05 -0.01 -0.07 0.02 0.02 -0.04 0.03 0.04 -0.03 0.04 0.05 0.05 0.01 0.02 0.10 0.02 -0.04 0.02 0.02 -0.03 0.04 0.02 0.13 0.10 0.05 0.13 0.19 0.14 0.14 0.01 0.05 -0.01 0.01 -0.03 -0.16 -0.19 0.03 0.15 0.05 0.18 -0.03 -0.01 0.00 -0.04 -0.05 0.01 -0.01 0.01 0.01 -0.10 -0.10 -0.06 -0.01 -0.05 -0.01 -0.05 -0.03 0.00 -0.01 -0.04 0.01 0.24 0.05 0.15 -0.20 -0.02 0.01 0.18 -0.30 0.02 0.05 -0.04 -0.02 0.05 -0.06 -0.01 0.23 0.01 -0.00 0.17 0.01 -0.11 0.04 -0.04 -0.02 0.21 0.06 -0.14 -0.23 -0.02 0.05 -0.26 -0.04 0.03 -0.11 0.14 -0.10 -0.10 0.13 -0.08 -0.01 -0.05 -0.00 0.15 0.18 -0.12 0.02 -0.02 -0.01 -0.29 0.22 0.19 0.06 0.04 -0.08 0.06 0.05 0.02 0.06 0.01 0.02 0.10 0.03 0.04 -0.01 -0.04 0.07 -0.05 -0.05 0.15 0.08 -0.07 0.07 -0.10 0.14 -0.11 0.01 0.02 0.02 0.00 0.02 0.03 0.03 0.02 0.02 -0.08 0.03 -0.13 -0.07 -0.03 0.02 0.30 -0.24 0.21 -0.04 0.02 0.01 -0.04 0.06 0.01 -0.04 0.05 -0.13 0.01 0.06 -0.17 -0.02 0.03 -0.00 -0.04 0.10 -0.09 -0.08 -0.03 0.05 -0.12 -0.07 0.12 0.13 -0.10 0.09 0.11 -0.09 0.07 -0.02 -0.01 -0.00 0.08 0.20 -0.16 0.00 -0.01 -0.03 -0.49 0.33 0.23 0.10 0.09 -0.18 0.01 0.01 0.00 -0.00 -0.03 0.01 0.04 0.02 0.04 0.03 0.01 -0.01 0.05 -0.02 -0.10 -0.08 0.02 -0.02 0.11 -0.12 0.08 0.01 0.00 -0.01 0.02 0.07 -0.05 0.06 0.01 0.05 0.01 -0.02 -0.08 -0.16 0.03 0.06 -0.35 0.20 -0.34 -0.01 0.01 0.00 -0.02 0.04 0.01 0.03 0.01 -0.12 0.01 0.03 0.03 0.01 0.01 -0.01 0.05 -0.02 -0.15 -0.13 -0.02 0.06 -0.04 0.02 0.00 0.06 -0.03 0.03 0.04 -0.02 0.03 0.03 -0.02 -0.00 -0.04 -0.18 0.13 -0.04 0.05 0.02 0.57 -0.23 -0.16 -0.18 -0.11 0.26 0.03 0.02 0.01 0.01 -0.01 0.01 0.05 0.02 0.03 0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.01 0.01 0.05 -0.05 0.04 -0.01 0.02 0.01 0.09 -0.29 0.12 -0.12 -0.02 -0.28 0.00 -0.07 -0.04 -0.09 0.06 0.04 0.08 0.29 0.38 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.01 -0.02 0.01 0.01 0.19 0.01 0.00 -0.01 0.03 -0.08 -0.08 -0.03 -0.01 0.01 0.09 0.07 -0.08 -0.00 0.00 0.01 -0.01 0.07 0.04 0.02 0.01 -0.03 -0.24 -0.31 0.08 0.01 0.01 0.02 -0.24 -0.26 -0.26 0.11 0.26 -0.17 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 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.06 -0.00 0.01 0.00 0.02 -0.05 0.02 -0.01 0.00 -0.06 0.03 0.01 -0.10 0.08 -0.09 -0.05 0.01 -0.04 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.02 -0.02 0.00 0.01 0.04 -0.02 0.06 0.00 -0.01 -0.00 -0.10 -0.02 -0.12 0.03 -0.02 0.02 -0.18 0.01 -0.10 -0.00 -0.00 0.00 0.04 0.04 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.05 0.01 -0.03 -0.26 0.11 0.59 0.65 -0.05 0.03 0.01 -0.08 0.10 0.01 -0.04 -0.01 -0.23 0.45 -0.13 0.09 0.01 0.51 0.03 0.08 0.02 -0.04 0.04 0.01 0.05 0.26 0.31 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.09 -0.01 -0.04 0.00 -0.01 0.01 0.02 -0.05 -0.01 -0.01 -0.01 0.00 0.07 0.06 -0.09 0.01 0.00 -0.01 -0.01 -0.12 -0.10 0.02 0.01 -0.02 -0.20 -0.27 0.10 -0.00 0.00 -0.00 -0.06 0.07 0.06 0.10 -0.16 -0.15 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.07 0.09 0.02 0.02 0.02 0.06 -0.08 -0.01 0.02 0.00 0.10 -0.16 0.04 0.11 0.02 -0.30 0.01 0.06 0.04 -0.04 0.04 -0.01 -0.16 0.29 0.02 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.01 0.03 -0.02 0.00 -0.20 -0.03 0.01 0.00 0.00 0.04 0.03 -0.01 -0.01 0.00 0.07 0.03 -0.05 -0.01 -0.01 0.00 -0.04 0.09 0.04 0.03 0.02 -0.01 -0.19 -0.28 0.12 0.01 -0.05 -0.04 0.02 0.48 0.46 -0.14 -0.16 0.18 0.00 -0.00 0.00 0.01 0.02 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.07 0.00 0.04 -0.01 -0.00 -0.05 -0.08 0.04 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.02 0.18 -0.29 0.03 -0.02 0.06 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.26 -0.02 -0.28 -0.01 0.00 0.00 0.09 -0.02 0.05 0.01 0.01 0.00 -0.01 -0.05 0.06 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.07 -0.04 0.02 0.04 0.04 0.07 0.01 -0.03 0.00 0.18 0.77 0.10 -0.22 -0.06 -0.04 -0.00 0.04 -0.05 -0.02 -0.02 0.02 -0.15 0.19 -0.02 0.69 0.06 -0.26 0.01 0.00 -0.01 0.01 -0.01 0.00 0.13 -0.07 0.14 0.01 0.01 0.00 0.03 -0.05 -0.05 -0.00 0.00 -0.00 -0.04 0.00 0.03 -0.07 0.03 -0.01 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.10 0.34 0.15 -0.01 -0.00 -0.00 0.03 0.05 -0.03 -0.01 0.02 0.00 0.09 -0.10 -0.09 0.05 -0.12 -0.08 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 0.02 -0.02 -0.04 -0.04 -0.02 -0.15 -0.27 0.17 0.00 0.02 -0.00 0.08 -0.13 0.03 -0.11 -0.00 -0.07 0.01 0.08 0.06 0.05 -0.04 -0.03 0.44 -0.11 0.56 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.05 -0.00 -0.15 0.01 -0.01 0.00 0.00 0.03 0.01 -0.00 0.00 0.01 -0.07 -0.02 -0.01 -0.00 -0.00 0.01 0.04 -0.14 -0.05 -0.01 -0.00 -0.01 0.02 0.06 -0.05 -0.04 0.01 -0.02 0.49 -0.06 -0.03 -0.17 -0.20 0.19 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.01 0.01 0.02 0.01 0.02 0.09 -0.11 -0.01 0.00 0.00 0.00 -0.03 0.02 0.20 0.02 -0.18 -0.08 0.10 0.24 -0.30 0.24 0.24 0.00 -0.08 -0.06 0.00 0.00 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.00 -0.15 0.00 0.04 -0.02 -0.00 0.01 -0.07 -0.16 -0.26 0.01 -0.02 -0.02 0.37 0.07 0.15 -0.01 -0.00 0.03 0.17 -0.25 -0.02 -0.01 -0.00 0.00 0.04 0.07 -0.04 0.01 0.00 -0.00 -0.01 0.01 0.01 0.02 -0.03 -0.02 0.00 -0.00 -0.01 -0.00 -0.03 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.28 0.16 0.08 0.00 0.01 -0.05 0.13 -0.33 0.01 0.01 -0.01 0.02 -0.00 -0.00 -0.31 -0.03 0.21 0.10 -0.06 -0.21 -0.24 0.20 0.16 0.10 -0.09 0.08 -0.00 -0.00 -0.01 -0.01 0.02 0.01 -0.00 0.01 0.02 -0.08 0.01 0.12 0.02 0.00 -0.02 0.04 -0.19 -0.05 -0.00 -0.02 -0.02 0.30 0.07 0.07 0.01 -0.00 -0.03 -0.20 0.31 0.03 -0.01 -0.00 0.00 0.04 0.07 -0.04 -0.01 -0.00 -0.02 0.10 0.09 0.08 -0.06 -0.05 0.08 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 0.01 -0.02 0.00 0.07 0.29 0.04 -0.09 -0.02 -0.01 0.07 -0.18 0.40 0.00 -0.01 -0.00 -0.05 0.08 -0.02 0.01 -0.00 0.08 -0.19 -0.38 0.08 -0.05 0.07 -0.04 0.04 0.06 0.10 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.51 0.01 -0.02 0.01 -0.00 -0.00 -0.20 0.38 -0.07 0.01 -0.01 -0.02 0.03 -0.13 0.38 -0.01 0.01 -0.01 0.16 0.12 0.16 0.01 0.00 -0.01 -0.05 -0.07 0.02 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.10 0.11 0.11 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.16 0.12 0.09 -0.00 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.03 -0.05 0.02 0.04 0.01 -0.08 0.15 0.20 -0.13 -0.03 0.23 -0.38 -0.05 0.05 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.06 -0.02 -0.34 0.01 -0.00 -0.00 0.11 0.15 0.33 -0.02 -0.01 -0.01 0.07 -0.12 0.41 0.00 0.00 0.01 -0.18 -0.13 -0.18 0.00 0.00 -0.01 -0.04 -0.04 0.00 -0.00 0.00 0.02 -0.01 -0.12 -0.09 0.11 -0.08 -0.14 -0.00 -0.01 0.01 0.06 0.06 -0.01 -0.06 -0.02 -0.05 0.01 -0.01 0.01 0.07 0.28 0.03 -0.10 -0.00 -0.01 0.02 0.01 0.04 -0.00 -0.01 0.00 -0.04 0.07 -0.02 0.32 0.02 -0.15 0.06 -0.24 -0.32 -0.01 0.07 -0.11 0.04 -0.03 0.04 -0.01 -0.01 -0.01 -0.03 0.07 0.04 -0.00 0.00 -0.00 0.14 0.02 0.37 0.09 -0.02 -0.01 0.08 -0.08 0.10 -0.00 -0.01 0.01 0.05 0.04 -0.08 -0.03 0.01 0.01 -0.07 -0.32 -0.22 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.02 -0.01 0.11 0.08 -0.12 0.09 0.14 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.02 0.02 -0.03 -0.05 0.01 0.00 0.31 0.36 0.17 -0.00 0.00 0.00 0.02 -0.02 0.01 0.05 0.01 -0.07 0.04 0.01 -0.03 -0.01 -0.35 0.61 -0.03 0.07 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.08 0.02 -0.01 -0.00 -0.06 0.05 -0.09 0.00 0.03 -0.04 -0.16 -0.17 0.37 0.01 0.01 -0.00 -0.27 -0.14 -0.26 0.01 0.00 -0.01 -0.04 -0.06 0.02 -0.00 0.00 0.01 0.00 -0.02 -0.01 0.07 -0.09 -0.09 0.00 0.01 -0.02 -0.08 -0.09 0.01 0.07 0.03 0.08 0.00 0.00 0.01 0.02 -0.04 -0.06 -0.00 -0.01 0.00 0.12 0.05 0.17 0.00 -0.01 -0.01 -0.05 0.04 -0.01 0.04 -0.00 0.09 0.03 0.03 -0.03 -0.00 -0.00 0.00 0.04 -0.00 0.06 0.01 0.01 0.01 0.03 -0.08 -0.05 -0.01 -0.01 -0.00 0.07 -0.00 0.12 -0.09 0.02 0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.04 0.03 0.02 -0.35 -0.12 -0.30 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.01 -0.02 -0.06 0.01 -0.01 -0.25 0.40 0.33 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.05 0.04 -0.06 -0.08 -0.00 -0.00 -0.39 -0.34 -0.28 0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.03 -0.00 0.04 0.06 0.10 -0.05 0.13 -0.08 -0.13 -0.00 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.34 0.01 0.42 -0.00 -0.00 0.00 0.16 -0.25 0.04 -0.00 0.04 -0.02 -0.21 -0.23 0.52 -0.02 -0.01 -0.00 0.24 0.11 0.23 0.01 -0.00 -0.01 -0.03 -0.05 0.01 0.01 -0.00 -0.02 -0.01 0.09 0.07 -0.09 0.06 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.05 0.05 0.01 0.00 -0.03 0.02 -0.09 -0.00 -0.02 -0.01 -0.08 0.09 -0.02 0.12 0.00 0.04 0.06 0.30 0.08 -0.05 -0.03 0.15 0.03 -0.01 0.03 -0.01 -0.01 -0.00 -0.02 0.04 0.03 -0.01 -0.00 0.00 -0.13 -0.03 -0.39 0.05 -0.01 -0.01 0.05 0.01 0.11 -0.00 -0.00 -0.01 0.05 0.03 -0.04 -0.02 -0.02 -0.02 0.15 0.09 0.15 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 -0.02 0.01 -0.10 -0.12 -0.11 -0.25 0.49 0.34 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 -0.00 0.24 0.18 0.21 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.17 -0.09 -0.44 -0.13 -0.09 0.37 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 -0.00 0.15 0.01 -0.05 -0.03 0.01 0.00 0.25 0.06 0.50 -0.01 -0.01 -0.03 0.11 0.05 -0.05 -0.02 0.00 0.02 0.25 0.02 0.19 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.00 0.03 -0.05 -0.04 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.03 0.01 0.03 -0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.01 -0.00 -0.19 -0.03 -0.30 -0.00 0.00 -0.00 0.01 -0.04 0.01 -0.01 0.00 0.03 -0.17 0.30 0.49 -0.09 0.01 0.13 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.06 0.08 0.01 0.44 0.00 -0.00 0.00 0.14 0.33 0.47 -0.00 -0.01 -0.01 0.07 0.04 -0.07 0.01 -0.00 -0.02 -0.08 0.02 -0.05 -0.00 -0.00 0.00 0.02 0.03 -0.01 -0.01 -0.00 -0.01 0.05 0.06 0.05 0.02 -0.04 -0.04 -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 0.02 0.02 -0.04 0.00 -0.00 0.08 -0.01 0.13 0.00 -0.00 0.00 -0.02 0.03 -0.01 -0.01 -0.00 -0.02 0.02 -0.01 -0.05 -0.16 0.22 0.07 -0.22 0.47 0.21 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 -0.00 -0.03 -0.00 0.00 -0.00 -0.01 0.04 -0.04 0.03 -0.00 0.00 -0.25 -0.11 -0.07 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.05 -0.00 0.28 0.35 -0.16 -0.01 -0.01 0.00 0.12 0.04 0.07 0.05 0.17 -0.11 0.01 0.01 0.00 -0.09 -0.10 0.04 -0.09 -0.02 -0.11 0.02 0.00 -0.02 -0.12 -0.09 0.28 -0.27 0.04 -0.02 -0.01 -0.01 0.00 -0.03 0.02 -0.03 0.14 -0.39 0.12 0.28 0.08 0.39 -0.04 -0.04 0.01 -0.02 0.03 0.02 0.07 -0.14 -0.06 -0.02 0.01 0.01 0.04 -0.17 -0.10 0.00 0.00 0.00 -0.01 0.00 -0.03 0.19 -0.01 -0.00 0.02 -0.04 0.01 0.00 -0.00 -0.00 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.21 -0.20 -0.03 0.00 0.02 0.00 -0.09 -0.11 0.05 0.01 0.01 -0.00 -0.13 -0.04 -0.06 -0.06 -0.15 0.09 0.01 0.01 0.00 -0.06 -0.07 0.03 -0.06 -0.01 -0.07 0.02 0.01 -0.02 -0.14 -0.10 0.31 -0.28 0.05 -0.02 -0.07 -0.18 0.21 0.02 -0.01 0.02 -0.09 0.28 -0.09 -0.22 -0.06 -0.30 -0.04 -0.03 0.03 -0.03 0.04 0.03 0.13 -0.26 -0.12 0.02 -0.01 -0.01 -0.04 0.18 0.10 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.21 0.02 0.00 0.01 -0.02 0.03 0.01 -0.00 -0.00 -0.06 -0.02 0.01 0.00 -0.01 0.01 -0.07 0.06 -0.02 0.00 0.03 0.00 -0.16 -0.21 0.10 0.01 0.01 -0.00 -0.08 -0.03 -0.04 -0.03 -0.10 0.09 0.02 0.01 0.01 -0.14 -0.16 0.06 -0.13 -0.03 -0.17 0.03 0.00 -0.02 -0.17 -0.12 0.38 -0.38 0.05 -0.03 0.02 0.04 -0.06 0.01 -0.01 0.02 -0.07 0.21 -0.07 -0.15 -0.04 -0.21 -0.04 -0.02 0.02 0.01 -0.03 -0.00 0.01 -0.02 -0.01 -0.03 0.02 0.01 0.08 -0.33 -0.19 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.38 -0.03 -0.00 0.01 -0.03 0.01 -0.00 0.00 0.00 0.02 0.01 0.02 0.00 0.00 -0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.03 0.01 0.01 0.02 0.04 -0.02 -0.04 -0.03 -0.02 0.29 0.34 -0.13 0.29 0.06 0.37 0.02 0.00 -0.01 -0.10 -0.07 0.23 -0.22 0.03 -0.02 -0.02 -0.02 0.02 0.01 -0.01 0.01 -0.05 0.14 -0.04 -0.11 -0.03 -0.15 0.00 0.02 0.01 0.01 0.00 0.00 0.02 -0.04 -0.02 -0.04 0.03 0.02 0.10 -0.43 -0.25 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.50 -0.04 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.04 0.03 0.01 -0.00 0.00 0.00 -0.02 -0.03 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.01 0.02 -0.01 0.03 0.02 0.01 -0.27 -0.31 0.11 -0.27 -0.05 -0.33 -0.01 -0.00 0.01 0.06 0.05 -0.14 0.13 -0.02 0.01 0.00 0.04 -0.03 -0.01 -0.00 -0.00 -0.00 -0.04 0.02 0.06 0.01 0.06 -0.02 0.06 0.02 0.19 -0.24 -0.07 0.04 -0.11 -0.05 0.00 -0.00 -0.00 -0.01 0.04 0.02 -0.01 0.01 -0.00 0.14 -0.01 -0.03 -0.04 0.00 0.00 0.02 -0.17 -0.01 -0.03 0.01 0.00 0.27 0.10 0.09 -0.00 0.00 -0.00 0.05 -0.05 -0.01 -0.00 0.01 0.00 -0.05 -0.07 0.03 -0.04 -0.04 0.01 0.44 0.13 0.19 0.19 0.49 -0.37 0.01 0.01 0.00 -0.05 -0.06 0.02 -0.05 -0.01 -0.06 0.01 0.00 -0.01 -0.06 -0.04 0.12 -0.11 0.02 -0.01 -0.01 -0.04 0.05 -0.01 0.01 -0.02 0.06 -0.19 0.06 0.16 0.04 0.21 0.13 0.13 -0.07 -0.15 0.19 0.05 0.07 -0.15 -0.07 -0.01 0.00 0.00 0.01 -0.07 -0.04 -0.01 -0.01 0.00 0.09 -0.02 0.06 0.09 -0.01 -0.00 -0.06 0.04 -0.08 0.02 -0.01 0.00 -0.24 -0.08 -0.05 0.01 -0.04 0.02 -0.34 0.40 0.06 0.00 0.02 0.00 -0.10 -0.13 0.06 -0.01 -0.01 0.00 0.10 0.03 0.04 0.04 0.10 -0.10 -0.00 -0.00 -0.00 0.04 0.05 -0.02 0.04 0.01 0.05 0.01 -0.00 -0.00 -0.02 -0.01 0.05 -0.08 0.00 -0.01 0.14 0.35 -0.37 -0.00 0.01 -0.01 0.03 -0.07 0.02 0.05 0.01 0.08 -0.02 -0.01 0.04 0.29 -0.36 -0.10 -0.09 0.21 0.10 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.08 0.01 -0.01 0.04 -0.00 -0.00 -0.01 -0.05 0.00 -0.04 0.01 -0.00 0.45 0.15 0.11 0.01 -0.02 0.01 -0.22 0.24 0.02 -0.01 -0.02 -0.00 0.13 0.18 -0.08 0.01 0.01 -0.00 -0.19 -0.05 -0.08 -0.08 -0.21 0.15 0.00 0.00 0.00 -0.04 -0.04 0.01 -0.03 -0.00 -0.04 0.02 0.00 -0.01 -0.07 -0.04 0.16 -0.17 0.02 -0.01 0.08 0.20 -0.21 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.05 -0.01 -0.07 0.12 0.53 -0.04 -0.01 0.04 -0.02 -0.02 0.05 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.01 0.67 0.01 0.05 -0.00 0.00 -0.00 -0.00 -0.38 -0.12 0.00 0.01 0.00 -0.09 -0.04 0.03 -0.01 0.00 -0.00 0.10 -0.06 0.02 0.00 -0.00 -0.00 0.02 0.02 -0.01 -0.00 0.01 -0.00 -0.08 -0.02 -0.03 -0.01 -0.16 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.02 -0.05 0.07 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.01 -0.03 0.34 0.35 -0.31 0.06 -0.09 -0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 0.01 -0.12 -0.05 0.24 -0.00 0.00 -0.00 -0.42 0.52 -0.23 -0.01 -0.01 0.01 0.15 0.07 -0.03 -0.01 0.00 0.00 0.14 -0.07 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.08 -0.04 0.01 -0.00 -0.04 -0.05 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 0.55 -0.17 0.27 0.06 0.02 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.01 0.00 0.04 0.01 0.00 0.00 -0.00 -0.00 0.61 0.25 -0.35 -0.00 0.00 -0.01 0.05 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.05 0.06 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -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 -0.05 -0.00 0.01 -0.01 0.00 0.00 0.04 -0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 0.61 -0.25 0.33 -0.04 -0.02 -0.00 0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.05 -0.04 0.01 -0.20 0.00 0.00 -0.00 0.00 -0.50 -0.24 0.30 0.00 -0.00 0.00 -0.04 0.03 0.02 0.00 0.01 0.00 -0.00 -0.03 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.06 -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 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.03 0.01 0.16 -0.06 0.08 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.93 -0.05 0.00 -0.00 0.00 -0.14 -0.06 0.08 0.00 0.00 -0.00 0.01 -0.03 -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 -0.01 -0.00 -0.01 0.01 0.03 -0.02 0.19 0.03 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 0.02 0.03 -0.09 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.06 0.05 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.23 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.07 0.03 0.00 0.00 -0.00 -0.04 -0.05 0.08 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.03 -0.00 0.04 -0.05 0.78 0.06 0.54 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.04 -0.03 -0.02 -0.00 0.01 -0.00 0.00 0.01 0.01 0.02 -0.13 0.01 -0.06 0.02 -0.04 -0.12 -0.09 -0.05 0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.10 0.27 0.09 0.02 0.03 -0.04 -0.41 -0.41 0.68 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.11 -0.00 -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 -0.12 0.02 -0.03 -0.01 -0.01 0.02 0.13 -0.10 -0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.05 -0.01 0.03 -0.01 0.02 -0.22 -0.17 -0.10 0.03 0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.05 -0.00 -0.00 0.00 0.00 0.07 0.03 -0.04 0.03 -0.04 -0.01 -0.30 0.77 0.25 0.00 -0.02 0.01 0.15 0.14 -0.23 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.10 0.03 -0.04 0.00 -0.00 0.00 -0.16 0.13 0.07 -0.00 0.01 -0.00 0.00 0.01 0.01 0.02 -0.11 0.01 -0.03 0.01 -0.02 0.27 0.19 0.12 0.01 0.02 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.10 0.24 0.08 -0.05 0.03 0.03 0.08 0.10 -0.15 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.00 -0.03 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.05 -0.01 0.02 0.01 0.00 -0.01 0.64 -0.50 -0.28 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.04 -0.00 0.01 -0.00 0.01 0.66 0.48 0.30 0.03 0.02 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.03 -0.01 0.02 -0.04 -0.04 -0.02 -0.09 0.20 0.07 0.02 -0.01 -0.02 -0.07 -0.07 0.11 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.02 0.02 0.00 -0.00 0.00 -0.00 0.05 -0.01 0.02 -0.00 0.00 -0.00 -0.30 0.23 0.13 0.01 -0.05 0.01 -0.08 -0.09 -0.13 -0.13 0.95 -0.05 -0.04 0.02 -0.03 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.01 -0.00 -0.06 -0.05 0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.06 0.00 0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.02 -0.00 0.00 -0.01 0.11 -0.08 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 -0.09 -0.07 -0.04 -0.03 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.02 0.01 -0.00 0.00 -0.03 0.10 0.03 0.00 0.00 -0.00 -0.04 -0.04 0.06 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.01 -0.01 0.86 -0.23 0.35 0.00 0.07 -0.19 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.69 0.48 -0.46 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.00 0.03 -0.07 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.04 0.02 -0.14 0.13 0.12 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.05 -0.00 -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 0.04 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 0.08 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.02 0.30 -0.09 0.62 0.31 0.50 -0.38 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.03 0.02 0.68 0.15 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.59 -0.35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.01 -0.07 -0.04 -0.06 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 0.01 0.00 -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 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -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 -0.03 0.03 0.03 0.00 0.04 -0.05 -0.07 -0.68 0.72 0.05 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.04 -0.04 0.47 0.44 0.74 -0.03 0.15 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.03 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 0.00 -0.00 0.00 0.02 -0.05 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.09 0.08 -0.06 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 0.01 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 -0.01 -0.03 0.02 0.02 0.37 -0.40 -0.32 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.05 0.13 -0.03 0.03 -0.07 -0.24 0.71 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.03 0.05 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.11 -0.10 0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.02 -0.03 -0.43 0.47 0.37 -0.00 -0.00 0.00 0.00 0.02 -0.03 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 0.01 -0.04 0.11 -0.02 0.03 -0.06 -0.20 0.60 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.33 -0.06 0.62 -0.33 -0.51 0.35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.05 -0.03 0.68 0.12 0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.61 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 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 2388.56271 3797.91786 5136.99201 1.0 -3.7E-4 6.2E-4 3.7E-4 1.0 0.0027 -6.2E-4 -0.00269 1.0 asymmetric 1 0.03626 0.02281 0.01686 0.75558 0.47519 0.35132 617166.8 35.99 44.72 54.27 64.19 69.07 71.42 77.35 86.12 91.28 130.60 139.03 156.18 165.35 192.41 232.23 239.52 249.19 251.61 263.74 273.00 302.50 340.75 390.97 404.69 413.20 447.50 453.21 460.35 534.74 556.50 574.70 649.06 672.89 676.83 740.32 774.73 820.65 932.36 1003.02 1068.48 1146.48 1224.27 1240.10 1334.42 1357.96 1419.61 1458.73 1577.63 2046.87 2339.63 2342.36 2348.88 2357.47 2357.82 2370.99 2380.32 2395.96 2568.12 2587.49 3469.10 3759.44 4413.60 4734.15 4893.02 4931.88 4977.51 4991.66 5201.10 5243.32 5286.79 5491.11 5491.53 5540.81 5599.76 5605.53 5606.07 5629.72 5630.26 0.235066 0.259377 0.260321 0.178902 -688.422291 -688.397980 -688.397036 -688.478455 162.762 77.119 171.361 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 32.211 160.984 71.157 97.974 1 0.593 1.985 6.190 2 0.594 1.983 5.759 3 0.594 1.982 5.376 4 0.595 1.980 5.043 5 0.595 1.978 4.898 6 0.595 1.978 4.832 7 0.596 1.976 4.674 8 0.597 1.973 4.462 9 0.597 1.972 4.347 10 0.602 1.956 3.643 11 0.603 1.952 3.521 12 0.606 1.942 3.295 13 0.608 1.937 3.184 14 0.613 1.920 2.892 15 0.622 1.890 2.533 16 0.624 1.884 2.475 17 0.627 1.875 2.401 18 0.627 1.873 2.382 19 0.631 1.863 2.294 20 0.633 1.854 2.230 21 0.642 1.825 2.042 22 0.656 1.784 1.827 23 0.675 1.725 1.585 24 0.681 1.708 1.526 25 0.684 1.697 1.490 26 0.700 1.653 1.357 27 0.702 1.645 1.336 28 0.706 1.635 1.310 29 0.743 1.530 1.073 30 0.755 1.498 1.013 31 0.765 1.471 0.965 32 0.810 1.358 0.792 33 0.825 1.322 0.744 34 0.827 1.316 0.736 35 0.870 1.218 0.623 36 0.893 1.165 0.569 37 0.926 1.095 0.504 0.513852e-82 -82.289162 -189.477797 0.682000e+26 25.833784 59.484487 0.256833e-96 -96.590349 -222.407498 1 0.827829e+01 0.917941 2.113637 2 0.666142e+01 0.823567 1.896333 3 0.548659e+01 0.739302 1.702306 4 0.463566e+01 0.666111 1.533778 5 0.430678e+01 0.634153 1.460190 6 0.416469e+01 0.619583 1.426641 7 0.384382e+01 0.584764 1.346468 8 0.345021e+01 0.537846 1.238437 9 0.325350e+01 0.512351 1.179732 10 0.226478e+01 0.355027 0.817479 11 0.212524e+01 0.327408 0.753885 12 0.188738e+01 0.275860 0.635192 13 0.178023e+01 0.250476 0.576742 14 0.152297e+01 0.182691 0.420662 15 0.125198e+01 0.097597 0.224727 16 0.121192e+01 0.083473 0.192203 17 0.116234e+01 0.065333 0.150434 18 0.115050e+01 0.060887 0.140198 19 0.109446e+01 0.039198 0.090257 20 0.105490e+01 0.023213 0.053450 21 0.944588e+00 -0.024758 -0.057007 22 0.829124e+00 -0.081380 -0.187385 23 0.710572e+00 -0.148392 -0.341685 24 0.683084e+00 -0.165526 -0.381137 25 0.666889e+00 -0.175947 -0.405132 26 0.607592e+00 -0.216388 -0.498251 27 0.598549e+00 -0.222900 -0.513247 28 0.587532e+00 -0.230968 -0.531824 29 0.489291e+00 -0.310432 -0.714797 30 0.465220e+00 -0.332341 -0.765244 31 0.446400e+00 -0.350276 -0.806540 32 0.379792e+00 -0.420455 -0.968133 33 0.361360e+00 -0.442059 -1.017880 34 0.358431e+00 -0.445594 -1.026018 35 0.315264e+00 -0.501325 -1.154344 36 0.294663e+00 -0.530674 -1.221923 37 0.269728e+00 -0.569075 -1.310343 0.340876e+12 11.532597 26.554786 1 0.879338e+01 0.944156 2.173999 2 0.718016e+01 0.856134 1.971321 3 0.600932e+01 0.778826 1.793312 4 0.516255e+01 0.712864 1.641430 5 0.483571e+01 0.684460 1.576027 6 0.469460e+01 0.671598 1.546412 7 0.437621e+01 0.641098 1.476183 8 0.398626e+01 0.600565 1.382853 9 0.379170e+01 0.578834 1.332814 10 0.281932e+01 0.450144 1.036496 11 0.268327e+01 0.428664 0.987034 12 0.245249e+01 0.389607 0.897104 13 0.234911e+01 0.370904 0.854038 14 0.210295e+01 0.322828 0.743339 15 0.184813e+01 0.266733 0.614174 16 0.181101e+01 0.257920 0.593883 17 0.176532e+01 0.246823 0.568331 18 0.175445e+01 0.244142 0.562157 19 0.170326e+01 0.231281 0.532544 20 0.166740e+01 0.222040 0.511265 21 0.156876e+01 0.195556 0.450285 22 0.146822e+01 0.166791 0.384050 23 0.136886e+01 0.136358 0.313976 24 0.134652e+01 0.129214 0.297527 25 0.133351e+01 0.124997 0.287815 26 0.128687e+01 0.109536 0.252215 27 0.127991e+01 0.107180 0.246790 28 0.127149e+01 0.104312 0.240188 29 0.119958e+01 0.079028 0.181968 30 0.118296e+01 0.072969 0.168017 31 0.117028e+01 0.068289 0.157241 32 0.112789e+01 0.052265 0.120346 33 0.111691e+01 0.048019 0.110568 34 0.111520e+01 0.047353 0.109035 35 0.109109e+01 0.037862 0.087181 36 0.108037e+01 0.033571 0.077301 37 0.106811e+01 0.028617 0.065894 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.244366e+07 6.388041 14.709008 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3468 -1.0466 -0.1455 1.1121 5.0148 -19.9807 -44.0756 0.1872 1.4609 2.2470 24.6953 -0.3002 -24.3951 0.1872 1.4609 2.2470 6.8329 17.7268 17.9050 -8.1927 -118.3091 -28.8725 -8.6478 -5.2428 -12.3148 9.1875 -599.3631 -787.0336 -277.6733 17.5496 47.3110 -23.0075 23.9309 27.5158 -47.4231 -51.6141 -289.0074 -139.3829 201.4371 -45.3986 17.7098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6573574 1.676E-9 4.148E-6 0.2350664 0.259377 -688.3979804 -688.3970362 -688.4784553 -12.262056,10.151916,2.1101399,-11.0040696,-7.8774097,4.9965443 C01 [X(H19O9)] 0.0799021 0.0931696 -0.4199754 -0.5938181 0.0332853 0.0717743 0.0355464 -0.7815107 0.0257752 0.0587341 -0.0021651 -0.8056362 0.3360365 -0.0564604 -0.0452007 -0.0545702 0.2429638 -0.0352197 -0.0248998 0.0079971 0.3353538 0.2841526 -0.0310488 -0.0587977 -0.0180294 0.3124728 -0.1866142 -0.061993 -0.1749841 0.6786091 0.2890241 0.1972305 0.0655057 0.1138495 1.348375 0.2660439 0.0528595 0.3030777 0.337922 0.2744762 -0.0281808 -0.0833516 -0.0408566 0.3557475 0.2551523 -0.1339737 0.3058644 0.9310704 0.5511897 -0.156961 -0.0852756 -0.1312315 0.374928 0.0843232 -0.087123 0.0949326 0.269174 -0.691821 0.0429845 -0.0086778 0.0257287 -0.7108665 0.0462646 -0.0092529 0.0582811 -0.526159 0.3399198 0.0630218 -0.0114819 0.0610269 0.2718244 0.0013958 -0.0222682 0.0217914 0.3120095 -0.841369 0.077851 0.2913007 0.0671989 -1.1580406 -0.0330617 0.2589412 -0.0828775 -0.8583932 0.3173624 0.0809217 -0.1068687 0.0917998 0.4774468 -0.3762412 -0.1181939 -0.3689407 0.9193541 0.3417692 0.0571718 -0.0251376 0.0590648 0.2793134 0.0278053 -0.0159605 0.0083329 0.3003662 1.0966735 -0.4028807 -0.4489549 -0.3426127 0.4194903 0.1985186 -0.3697594 0.1948598 0.4814409 -0.9119913 0.126614 0.2038206 0.0887717 -0.8371715 -0.0702427 0.1779132 -0.0837792 -1.0929222 0.2860442 -0.0109176 0.0160453 -0.0053947 0.4467698 -0.2967691 0.0226638 -0.3300862 0.7044955 -0.8833729 0.126184 0.0348509 0.1435416 -1.2002904 -0.030705 0.0382897 -0.0577478 -0.7801972 0.82493 -0.1047585 -0.2210855 -0.1229003 0.2810555 0.0742059 -0.1953901 0.0671653 0.3434175 -0.7085687 0.0612637 0.0283519 0.0315793 -0.7173081 0.006679 0.043072 -0.0084971 -0.6871156 0.3324684 -0.0006302 0.0332292 0.0218829 0.3342375 0.0560261 0.0032119 0.0778832 0.2498412 -0.5995329 0.0193981 -0.0228532 -0.0098486 -0.9609283 0.0195699 -0.0074141 -0.0024727 -0.8631805 0.3014605 0.0024522 0.0134937 0.0293715 0.3358908 -0.0351186 0.0422056 -0.0038305 0.2738689 0.2633405 0.1304535 0.0875141 0.0922969 0.8745563 0.2642832 0.0617682 0.2490707 0.3946269 -0.556319 0.0698802 -0.007422 0.0775632 -0.635526 -0.0222841 0.0108928 -0.0336848 -0.7356227 0.3266934 -0.0180926 0.0273425 -0.0289726 0.3306406 -0.0487434 0.011844 -0.0577993 0.2641122 0.3259324 -0.0225676 0.0191601 -0.0114749 0.3385951 -0.0570924 0.0356612 -0.0442874 0.258737 -0.674023 -0.0265345 0.0605419 -0.0583755 -0.7808174 -0.0191486 0.0597201 -0.029247 -0.684129 0.2623396 0.1436969 0.0371665 0.1504292 0.6494191 0.0645739 0.0354146 0.0777807 0.3202728 0.2291802 0.0170293 0.0198598 0.0612129 0.3212431 -0.0383238 0.0272311 -0.0289282 0.3557307 0.4778226 -0.3904057 0.1151498 -0.3265972 0.7874897 -0.1410522 0.1058058 -0.1577094 0.3029531 70.9593352|-3.2242948|79.9674877|-4.7651201|1.025574|76.8332798 0.000001432 0.000007795 0.000000467 -0.000000483 0.000000665 -0.000000914 0.000000899 0.000001322 0.000002939 0.000000506 0.000003296 -0.000000195 -0.000005724 -0.000000743 -0.000004265 0.000003432 -0.000000462 0.000000906 0.000003010 -0.000004383 0.000002351 -0.000001895 0.000000869 -0.000002050 0.000000951 -0.000000605 0.000003161 0.000000029 -0.000004800 -0.000001083 -0.000001327 0.000001463 0.000000882 0.000001803 -0.000003117 -0.000003100 0.000008900 -0.000003779 -0.000003270 -0.000006154 0.000001364 0.000014380 -0.000001819 0.000000868 0.000004194 0.000000564 -0.000003666 -0.000005169 -0.000000092 0.000000703 -0.000008223 0.000000268 -0.000000040 -0.000000171 -0.000001715 0.000010209 0.000000787 -0.000000088 0.000000441 0.000000210 -0.000002135 -0.000017281 -0.000003609 0.000000423 0.000001279 0.000004016 0.000001392 0.000000508 -0.000000955 -0.000001161 -0.000000293 -0.000001253 -0.000007153 0.000011059 0.000005281 0.000004944 -0.000000177 -0.000001474 0.000002714 -0.000003658 -0.000002164 -0.000001520 0.000001162 -0.000001676 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:-.8462,.738,2.9443;-.4728,1.0977,3.754;-.6805,1.3697,2.2196;-.9928,.5926,-.1325;1.2435,-1.5886,-2.11;.4061,-2.5428,1.4899;-1.9384,4.1143,-.3512;-2.2533,4.8179,.2261;-1.1408,-.3887,-.4313;-1.3137,-.9335,.3967;-2.1942,4.3575,-1.2472;-.255,-.7296,-.8531;1.1243,-1.1684,-1.2284;1.3491,-1.83,-.5325;-.5529,1.9175,.4267;.3823,1.9851,.1175;1.1978,-2.7088,.9508;1.747,-3.3495,1.4112;-1.258,-1.6305,1.8731;-2.0304,-2.1044,2.2025;-1.1213,-.8361,2.4544;1.4504,-2.2916,-3.6767;.8741,-2.9329,-4.1057;2.1971,-2.1528,-4.2689;1.8742,1.4649,-.5685;1.8966,.5414,-.8767;2.7764,1.7946,-.5345;-1.0411,2.7198,.1324; 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:-.8462,.738,2.9443;-.4728,1.0977,3.754;-.6805,1.3697,2.2196;-.9928,.5926,-.1325;1.2435,-1.5886,-2.11;.4061,-2.5428,1.4899;-1.9384,4.1143,-.3512;-2.2533,4.8179,.2261;-1.1408,-.3887,-.4313;-1.3137,-.9335,.3967;-2.1942,4.3575,-1.2472;-.255,-.7296,-.8531;1.1243,-1.1684,-1.2284;1.3491,-1.83,-.5325;-.5529,1.9175,.4267;.3823,1.9851,.1175;1.1978,-2.7088,.9508;1.747,-3.3495,1.4112;-1.258,-1.6305,1.8731;-2.0304,-2.1044,2.2025;-1.1213,-.8361,2.4544;1.4504,-2.2916,-3.6767;.8741,-2.9329,-4.1057;2.1971,-2.1528,-4.2689;1.8742,1.4649,-.5685;1.8966,.5414,-.8767;2.7764,1.7946,-.5345;-1.0411,2.7198,.1324; 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/ CONF161 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 45 584.9784802381 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) -0.0230354818 0.000000 0.961457 0.000000 0.975532 1.572044 0.000000 3.083708 3.953478 2.496735 0.000000 5.943610 6.674484 5.585619 3.697206 0.000000 3.800972 4.376328 4.125626 3.797322 3.817225 0.000000 4.842848 5.300985 3.965440 3.653048 6.763244 7.294110 0.000000 5.100453 5.427338 4.282334 4.423912 7.663471 7.927814 0.963062 0.000000 3.570893 4.491386 3.214224 1.036390 3.153199 3.274801 4.573804 5.364570 0.000000 3.082646 4.013009 3.004746 1.646815 3.640388 2.596668 5.141041 5.830171 1.006206 0.000000 5.699702 6.212958 4.820482 4.106119 6.922239 7.865548 0.962991 1.544737 4.929602 5.609991 0.000000 4.113805 4.960979 3.745564 1.676793 2.136244 3.035518 5.152574 5.994367 1.038559 1.650567 5.458329 0.000000 4.992889 5.701776 4.646308 2.963842 0.983892 3.129477 6.169079 7.025710 2.524669 2.939412 6.445787 1.495350 0.000000 4.847943 5.501375 4.683128 3.393170 1.599392 2.342517 6.795307 7.599233 2.878777 2.959382 7.165928 1.971570 0.986136 0.000000 2.795690 3.427738 1.879121 1.503848 4.685598 4.684516 2.711224 3.368086 2.529881 2.950940 3.383624 2.955256 3.882715 4.310666 0.000000 3.324927 3.839560 2.434549 1.972875 4.298235 4.731347 3.184187 3.870811 2.873249 3.387087 3.758812 2.952534 3.508104 3.989023 0.987260 0.000000 4.475734 5.013800 4.665996 4.107414 3.259673 0.972060 7.621384 8.311814 3.572383 3.125077 8.140503 3.046589 2.669584 1.730668 4.974137 4.836466 0.000000 5.077684 5.494916 5.368148 5.042770 3.969072 1.566836 8.508668 9.171375 4.527797 4.029189 9.055237 3.999904 3.480258 2.499033 5.830994 5.656308 0.961364 0.000000 2.631865 3.405506 3.074799 3.005749 4.703697 1.936140 6.197825 6.729400 2.620339 1.633547 6.816728 3.041299 3.938034 3.553025 3.895825 4.341038 2.836267 3.492684 0.000000 3.167276 3.884165 3.727133 3.715180 5.439028 2.576205 6.723274 7.202377 3.266871 2.268385 7.326865 3.791940 4.753894 4.356270 4.638142 5.185738 3.514750 4.055326 0.964217 0.000000 1.671326 2.418484 2.261561 2.957947 5.195472 2.485238 5.748519 6.181771 2.920289 2.068950 6.467272 3.420697 4.326233 4.001594 3.466550 3.959866 3.338587 3.953873 0.993833 1.580672 0.000000 7.634898 8.390599 7.260385 5.181698 1.729631 5.277075 7.973715 8.916055 4.568184 5.106680 7.962173 3.649909 2.713360 3.179538 6.210350 5.816159 4.653125 5.205195 6.210752 6.835005 6.806141 0.000000 8.132567 8.935078 7.806378 5.630422 2.434437 5.628684 8.465878 9.413915 4.902487 5.390421 8.410437 4.087755 3.384542 3.769605 6.790152 6.501129 5.071805 5.601072 6.479883 6.994092 7.170372 0.963024 0.000000 8.345585 9.058726 7.923962 5.901070 2.426580 6.043435 8.469230 9.412881 5.383358 5.964953 8.414106 4.439202 3.371121 3.844957 6.795466 6.297311 5.343455 5.822195 7.066453 7.730065 7.612392 0.963067 1.544546 0.000000 4.502095 4.932228 3.782746 3.028281 3.478195 4.738554 4.647862 5.376844 3.541821 4.104467 5.037740 3.070864 2.816428 3.336689 2.661952 1.722505 4.492788 5.207096 5.035211 5.971958 4.837914 4.894102 5.731753 5.185036 0.000000 4.707649 5.231335 4.112765 2.984101 2.546415 4.163470 5.267764 6.060258 3.207616 3.755375 5.606576 2.499044 1.908800 2.457985 3.097188 2.316448 3.793605 4.516183 4.714854 5.648284 4.701219 4.008111 4.852066 4.342275 0.973865 0.000000 5.132443 5.425290 4.440274 3.976611 4.034661 5.341333 5.257789 5.917525 4.485754 5.003912 5.637612 3.957638 3.462791 3.895560 3.467472 2.488649 4.997867 5.595308 5.814163 6.767518 5.571928 5.322573 6.222748 5.464744 0.961220 1.569075 0.000000 3.445634 4.008712 2.511837 2.144165 5.367495 5.624239 1.727384 2.424973 3.160734 3.672968 2.432057 3.672473 4.653928 5.182275 0.984145 1.601858 5.928856 6.800377 4.690592 5.341980 4.247604 6.769911 7.320057 7.321158 3.250349 3.793894 3.984220 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:2.1888,2.2095,.5397;2.6584,2.6244,1.2688;2.3183,1.2444,.5972;.8388,-.2391,-.7607;-2.694,-1.1161,-.1128;-1.584,2.5228,.1992;3.9687,-2.1218,-.6951;4.9093,-1.9607,-.5657;-.0093,.0595,-1.2761;-.0227,1.0656,-1.2778;3.8949,-2.9488,-1.1829;-.8376,-.2654,-.7405;-1.9355,-.5868,.2226;-2.2677,.3016,.4925;1.9471,-.5555,.2053;1.472,-1.0124,.9403;-2.2816,2.0244,.6572;-2.8348,2.6493,1.1343;.0176,2.6497,-.8813;.1067,3.3103,-1.578;.84,2.6865,-.3244;-4.0049,-2.0789,-.7011;-4.453,-1.9931,-1.5492;-4.4618,-2.7751,-.2172;.1302,-1.5681,1.8665;-.7484,-1.3379,1.5149;.0235,-1.8736,2.7716;2.6735,-1.1391,-.1114; 0.7555762 0.4751923 0.3513226 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657357357367 -688.657357357 1 6.864464916560e+02 -2.786437981191e+03 8.263786874217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. PT50.700S Tue Aug 1 12:37:29 2023 -19.31078 -19.27589 -19.26808 -19.26731 -19.26243 -19.26208 -19.25312 -19.25116 -19.24869 -1.21784 -1.16460 -1.16096 -1.15987 -1.14972 -1.14932 -1.13822 -1.13660 -1.13018 -0.71622 -0.71253 -0.69103 -0.68343 -0.68099 -0.67797 -0.67725 -0.66947 -0.66712 -0.66432 -0.58784 -0.56558 -0.56123 -0.54575 -0.52480 -0.52475 -0.51529 -0.51198 -0.50003 -0.47628 -0.46978 -0.46670 -0.45920 -0.45830 -0.44904 -0.44546 -0.44366 -0.12135 -0.10042 -0.09504 -0.07536 -0.07095 -0.05732 -0.03986 -0.01891 -0.01698 -0.01483 -0.00542 -0.00470 -0.00378 0.00089 0.01708 0.02001 0.02764 0.02973 0.04857 0.05177 0.05389 0.06417 0.06591 0.07451 0.07786 0.08316 0.08884 0.09097 0.09732 0.10371 0.11075 0.11438 0.11688 0.12286 0.13102 0.13307 0.14268 0.14950 0.15308 0.15453 0.16258 0.16414 0.16483 0.17960 0.18069 0.18423 0.19747 0.21110 0.21725 0.25637 0.26345 0.29924 0.32471 0.35763 0.35940 0.37038 0.37310 0.38092 0.38161 0.39751 0.40138 0.40375 0.41006 0.41691 0.41899 0.46162 0.47147 0.47778 0.48785 0.49524 0.49945 0.52950 0.54925 0.57738 0.78498 0.78944 0.80275 0.81407 0.81829 0.82493 0.83705 0.84428 0.84799 0.85217 0.85817 0.86929 0.88679 0.88784 0.90062 0.90359 0.91056 0.92279 0.93206 0.94589 0.94959 0.95457 0.97896 0.99104 1.00141 1.01211 1.01970 1.09286 1.09862 1.12457 1.12517 1.12635 1.14216 1.15174 1.17617 1.17893 1.18402 1.20540 1.23242 1.23975 1.25154 1.25864 1.26095 1.30078 1.31051 1.31552 1.32076 1.34441 1.35044 1.36187 1.37232 1.38939 1.39805 1.40982 1.42208 1.42967 1.44933 1.45328 1.47832 1.48915 1.49839 1.50394 1.54598 1.55063 1.56138 1.59377 1.60258 1.66826 1.71395 1.71815 1.72440 1.76518 1.77834 1.85065 1.85215 1.88899 1.90389 1.91306 1.91536 1.94874 1.95136 2.02221 2.08651 2.10702 2.12247 2.14205 2.14583 2.18701 2.19677 2.21103 2.24004 2.24675 2.25982 2.28930 2.29576 2.34304 2.34648 2.36287 2.43251 2.43875 2.44650 2.49229 2.53246 2.55059 2.59925 2.61023 2.63932 2.64700 2.66642 2.67368 2.69816 2.71149 2.93768 2.93795 2.94055 2.95451 2.95924 2.98158 2.99761 3.00400 3.00492 3.01817 3.02771 3.03096 3.03510 3.04703 3.05580 3.09282 3.14151 3.15002 3.16924 3.17311 3.18020 3.19028 3.20027 3.20359 3.23562 3.24483 3.41121 3.56099 3.56186 3.56701 3.58445 3.58646 3.61725 3.62561 3.63256 3.71173 3.72727 3.73172 3.73256 3.76695 3.77304 3.77872 3.79654 3.80650 3.81449 4.79754 4.79975 4.81500 4.83461 4.83796 4.86393 4.89070 4.91819 5.02324 5.22034 5.23968 5.24098 5.24367 5.25227 5.31521 5.32332 5.32442 5.48974 5.49115 5.51917 5.53403 5.53602 5.53910 5.56295 5.56357 5.60270 5.65031 49.72679 49.72960 49.73801 49.75159 49.76729 49.77306 49.78516 49.80499 49.82826 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 -0.689000 0.327371 0.379200 0.458680 0.528296 0.364603 -0.628011 0.309502 -0.556856 0.419301 0.307452 0.461190 -0.880715 0.446215 -0.891478 0.446134 -0.696130 0.340161 -0.741501 0.326981 0.439109 -0.627171 0.307662 0.309165 -0.697143 0.369449 0.333856 0.533679 1.00000 -0.3468 -1.0466 -0.1455 1.1121 5.0148 -19.9807 -44.0756 0.1872 1.4609 2.2470 24.6953 -0.3002 -24.3951 0.1872 1.4609 2.2470 6.8330 17.7268 17.9050 -8.1927 -118.3091 -28.8725 -8.6478 -5.2428 -12.3148 9.1875 -599.3631 -787.0337 -277.6734 17.5495 47.3110 -23.0076 23.9310 27.5158 -47.4230 -51.6141 -289.0074 -139.3829 201.4371 -45.3986 17.7098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF161 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6573574 RMSD=2.421e-09 Dipole=0.0799019,0.0931699,-0.4199756 Quadrupole=-12.2620572,10.1519179,2.1101393,-11.0040694,-7.8774062,4.9965427 PG=C01 [X(H19O9)] 0 -0.8461997581 0.7379938185 2.944328164 0 -0.4727749517 1.0977479371 3.7539768402 0 -0.6805061376 1.3696722985 2.2196273554 0 -0.9927851853 0.5925952533 -0.1324607371 0 1.2434941188 -1.5885819696 -2.1100480869 0 0.4061158783 -2.5428081881 1.4898760846 0 -1.9384272024 4.1143383989 -0.3512008476 0 -2.2533277596 4.8179309346 0.2261066113 0 -1.1407886434 -0.3886645082 -0.4313403807 0 -1.3137201983 -0.9334968254 0.3967310102 0 -2.194157991 4.3574636434 -1.2472165549 0 -0.2550462549 -0.7295632372 -0.8530661221 0 1.124296059 -1.1684455605 -1.2283897999 0 1.3491141972 -1.8300198338 -0.5325165391 0 -0.5529122329 1.9175240799 0.426676069 0 0.3822578916 1.9850745005 0.1175237133 0 1.1977748097 -2.7087554649 0.9507674717 0 1.7470268928 -3.3494950811 1.4111979814 0 -1.2580355372 -1.6304543989 1.8730868925 0 -2.0304189332 -2.10436865 2.2025471604 0 -1.1213207334 -0.8360512474 2.4544096866 0 1.4504263776 -2.2916458142 -3.6767331113 0 0.8741287666 -2.9329376363 -4.1057335507 0 2.1971401733 -2.1527793062 -4.2688749404 0 1.8741683827 1.4649026124 -0.5685145842 0 1.8965522757 0.5413741399 -0.8767465413 0 2.7764184842 1.7946438395 -0.5344787414 0 -1.0410908357 2.7197895452 0.1324072901 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:-.8462,.738,2.9443;-.4728,1.0977,3.754;-.6805,1.3697,2.2196;-.9928,.5926,-.1325;1.2435,-1.5886,-2.11;.4061,-2.5428,1.4899;-1.9384,4.1143,-.3512;-2.2533,4.8179,.2261;-1.1408,-.3887,-.4313;-1.3137,-.9335,.3967;-2.1942,4.3575,-1.2472;-.255,-.7296,-.8531;1.1243,-1.1684,-1.2284;1.3491,-1.83,-.5325;-.5529,1.9175,.4267;.3823,1.9851,.1175;1.1978,-2.7088,.9508;1.747,-3.3495,1.4112;-1.258,-1.6305,1.8731;-2.0304,-2.1044,2.2025;-1.1213,-.8361,2.4544;1.4504,-2.2916,-3.6767;.8741,-2.9329,-4.1057;2.1971,-2.1528,-4.2689;1.8742,1.4649,-.5685;1.8966,.5414,-.8767;2.7764,1.7946,-.5345;-1.0411,2.7198,.1324; 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/ CONF161 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 45 584.9784802381 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) -0.0230354818 0.000000 0.961457 0.000000 0.975532 1.572044 0.000000 3.083708 3.953478 2.496735 0.000000 5.943610 6.674484 5.585619 3.697206 0.000000 3.800972 4.376328 4.125626 3.797322 3.817225 0.000000 4.842848 5.300985 3.965440 3.653048 6.763244 7.294110 0.000000 5.100453 5.427338 4.282334 4.423912 7.663471 7.927814 0.963062 0.000000 3.570893 4.491386 3.214224 1.036390 3.153199 3.274801 4.573804 5.364570 0.000000 3.082646 4.013009 3.004746 1.646815 3.640388 2.596668 5.141041 5.830171 1.006206 0.000000 5.699702 6.212958 4.820482 4.106119 6.922239 7.865548 0.962991 1.544737 4.929602 5.609991 0.000000 4.113805 4.960979 3.745564 1.676793 2.136244 3.035518 5.152574 5.994367 1.038559 1.650567 5.458329 0.000000 4.992889 5.701776 4.646308 2.963842 0.983892 3.129477 6.169079 7.025710 2.524669 2.939412 6.445787 1.495350 0.000000 4.847943 5.501375 4.683128 3.393170 1.599392 2.342517 6.795307 7.599233 2.878777 2.959382 7.165928 1.971570 0.986136 0.000000 2.795690 3.427738 1.879121 1.503848 4.685598 4.684516 2.711224 3.368086 2.529881 2.950940 3.383624 2.955256 3.882715 4.310666 0.000000 3.324927 3.839560 2.434549 1.972875 4.298235 4.731347 3.184187 3.870811 2.873249 3.387087 3.758812 2.952534 3.508104 3.989023 0.987260 0.000000 4.475734 5.013800 4.665996 4.107414 3.259673 0.972060 7.621384 8.311814 3.572383 3.125077 8.140503 3.046589 2.669584 1.730668 4.974137 4.836466 0.000000 5.077684 5.494916 5.368148 5.042770 3.969072 1.566836 8.508668 9.171375 4.527797 4.029189 9.055237 3.999904 3.480258 2.499033 5.830994 5.656308 0.961364 0.000000 2.631865 3.405506 3.074799 3.005749 4.703697 1.936140 6.197825 6.729400 2.620339 1.633547 6.816728 3.041299 3.938034 3.553025 3.895825 4.341038 2.836267 3.492684 0.000000 3.167276 3.884165 3.727133 3.715180 5.439028 2.576205 6.723274 7.202377 3.266871 2.268385 7.326865 3.791940 4.753894 4.356270 4.638142 5.185738 3.514750 4.055326 0.964217 0.000000 1.671326 2.418484 2.261561 2.957947 5.195472 2.485238 5.748519 6.181771 2.920289 2.068950 6.467272 3.420697 4.326233 4.001594 3.466550 3.959866 3.338587 3.953873 0.993833 1.580672 0.000000 7.634898 8.390599 7.260385 5.181698 1.729631 5.277075 7.973715 8.916055 4.568184 5.106680 7.962173 3.649909 2.713360 3.179538 6.210350 5.816159 4.653125 5.205195 6.210752 6.835005 6.806141 0.000000 8.132567 8.935078 7.806378 5.630422 2.434437 5.628684 8.465878 9.413915 4.902487 5.390421 8.410437 4.087755 3.384542 3.769605 6.790152 6.501129 5.071805 5.601072 6.479883 6.994092 7.170372 0.963024 0.000000 8.345585 9.058726 7.923962 5.901070 2.426580 6.043435 8.469230 9.412881 5.383358 5.964953 8.414106 4.439202 3.371121 3.844957 6.795466 6.297311 5.343455 5.822195 7.066453 7.730065 7.612392 0.963067 1.544546 0.000000 4.502095 4.932228 3.782746 3.028281 3.478195 4.738554 4.647862 5.376844 3.541821 4.104467 5.037740 3.070864 2.816428 3.336689 2.661952 1.722505 4.492788 5.207096 5.035211 5.971958 4.837914 4.894102 5.731753 5.185036 0.000000 4.707649 5.231335 4.112765 2.984101 2.546415 4.163470 5.267764 6.060258 3.207616 3.755375 5.606576 2.499044 1.908800 2.457985 3.097188 2.316448 3.793605 4.516183 4.714854 5.648284 4.701219 4.008111 4.852066 4.342275 0.973865 0.000000 5.132443 5.425290 4.440274 3.976611 4.034661 5.341333 5.257789 5.917525 4.485754 5.003912 5.637612 3.957638 3.462791 3.895560 3.467472 2.488649 4.997867 5.595308 5.814163 6.767518 5.571928 5.322573 6.222748 5.464744 0.961220 1.569075 0.000000 3.445634 4.008712 2.511837 2.144165 5.367495 5.624239 1.727384 2.424973 3.160734 3.672968 2.432057 3.672473 4.653928 5.182275 0.984145 1.601858 5.928856 6.800377 4.690592 5.341980 4.247604 6.769911 7.320057 7.321158 3.250349 3.793894 3.984220 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:2.1888,2.2095,.5397;2.6584,2.6244,1.2688;2.3183,1.2444,.5972;.8388,-.2391,-.7607;-2.694,-1.1161,-.1128;-1.584,2.5228,.1992;3.9687,-2.1218,-.6951;4.9093,-1.9607,-.5657;-.0093,.0595,-1.2761;-.0227,1.0656,-1.2778;3.8949,-2.9488,-1.1829;-.8376,-.2654,-.7405;-1.9355,-.5868,.2226;-2.2677,.3016,.4925;1.9471,-.5555,.2053;1.472,-1.0124,.9403;-2.2816,2.0244,.6572;-2.8348,2.6493,1.1343;.0176,2.6497,-.8813;.1067,3.3103,-1.578;.84,2.6865,-.3244;-4.0049,-2.0789,-.7011;-4.453,-1.9931,-1.5492;-4.4618,-2.7751,-.2172;.1302,-1.5681,1.8665;-.7484,-1.3379,1.5149;.0235,-1.8736,2.7716;2.6735,-1.1391,-.1114; 0.7555762 0.4751923 0.3513226 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657357357367 -688.657357357 1 6.864464916560e+02 -2.786437981191e+03 8.263786874217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. PT1138.700S Tue Aug 1 12:40:11 2023 -19.31078 -19.27589 -19.26808 -19.26731 -19.26243 -19.26208 -19.25312 -19.25116 -19.24869 -1.21784 -1.16460 -1.16096 -1.15987 -1.14972 -1.14932 -1.13822 -1.13660 -1.13018 -0.71622 -0.71253 -0.69103 -0.68343 -0.68099 -0.67797 -0.67725 -0.66947 -0.66712 -0.66432 -0.58784 -0.56558 -0.56123 -0.54575 -0.52480 -0.52475 -0.51529 -0.51198 -0.50003 -0.47628 -0.46978 -0.46670 -0.45920 -0.45830 -0.44904 -0.44546 -0.44366 -0.12135 -0.10042 -0.09504 -0.07536 -0.07095 -0.05732 -0.03986 -0.01891 -0.01698 -0.01483 -0.00542 -0.00470 -0.00378 0.00089 0.01708 0.02001 0.02764 0.02973 0.04857 0.05177 0.05389 0.06417 0.06591 0.07451 0.07786 0.08316 0.08884 0.09097 0.09732 0.10371 0.11075 0.11438 0.11688 0.12286 0.13102 0.13307 0.14268 0.14950 0.15308 0.15453 0.16258 0.16414 0.16483 0.17960 0.18069 0.18423 0.19747 0.21110 0.21725 0.25637 0.26345 0.29924 0.32471 0.35763 0.35940 0.37038 0.37310 0.38092 0.38161 0.39751 0.40138 0.40375 0.41006 0.41691 0.41899 0.46162 0.47147 0.47778 0.48785 0.49524 0.49945 0.52950 0.54925 0.57738 0.78498 0.78944 0.80275 0.81407 0.81829 0.82493 0.83705 0.84428 0.84799 0.85217 0.85817 0.86929 0.88679 0.88784 0.90062 0.90359 0.91056 0.92279 0.93206 0.94589 0.94959 0.95457 0.97896 0.99104 1.00141 1.01211 1.01970 1.09286 1.09862 1.12457 1.12517 1.12635 1.14216 1.15174 1.17617 1.17893 1.18402 1.20540 1.23242 1.23975 1.25154 1.25864 1.26095 1.30078 1.31051 1.31552 1.32076 1.34441 1.35044 1.36187 1.37232 1.38939 1.39805 1.40982 1.42208 1.42967 1.44933 1.45328 1.47832 1.48915 1.49839 1.50394 1.54598 1.55063 1.56138 1.59377 1.60258 1.66826 1.71395 1.71815 1.72440 1.76518 1.77834 1.85065 1.85215 1.88899 1.90389 1.91306 1.91536 1.94874 1.95136 2.02221 2.08651 2.10702 2.12247 2.14205 2.14583 2.18701 2.19677 2.21103 2.24004 2.24675 2.25982 2.28930 2.29576 2.34304 2.34648 2.36287 2.43251 2.43875 2.44650 2.49229 2.53246 2.55059 2.59925 2.61023 2.63932 2.64700 2.66642 2.67368 2.69816 2.71149 2.93768 2.93795 2.94055 2.95451 2.95924 2.98158 2.99761 3.00400 3.00492 3.01817 3.02771 3.03096 3.03510 3.04703 3.05580 3.09282 3.14151 3.15002 3.16924 3.17311 3.18020 3.19028 3.20027 3.20359 3.23562 3.24483 3.41121 3.56099 3.56186 3.56701 3.58445 3.58646 3.61725 3.62561 3.63256 3.71173 3.72727 3.73172 3.73256 3.76695 3.77304 3.77872 3.79654 3.80650 3.81449 4.79754 4.79975 4.81500 4.83461 4.83796 4.86393 4.89070 4.91819 5.02324 5.22034 5.23968 5.24098 5.24367 5.25227 5.31521 5.32332 5.32442 5.48974 5.49115 5.51917 5.53403 5.53602 5.53910 5.56295 5.56357 5.60270 5.65031 49.72679 49.72960 49.73801 49.75159 49.76729 49.77306 49.78516 49.80499 49.82826 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 -0.689000 0.327371 0.379200 0.458680 0.528296 0.364603 -0.628011 0.309502 -0.556856 0.419301 0.307452 0.461190 -0.880715 0.446215 -0.891478 0.446134 -0.696130 0.340161 -0.741501 0.326981 0.439109 -0.627171 0.307662 0.309165 -0.697143 0.369449 0.333856 0.533679 1.00000 -0.3468 -1.0466 -0.1455 1.1121 5.0148 -19.9807 -44.0756 0.1872 1.4609 2.2470 24.6953 -0.3002 -24.3951 0.1872 1.4609 2.2470 6.8330 17.7268 17.9050 -8.1927 -118.3091 -28.8725 -8.6478 -5.2428 -12.3148 9.1875 -599.3631 -787.0337 -277.6734 17.5495 47.3110 -23.0076 23.9310 27.5158 -47.4230 -51.6141 -289.0074 -139.3829 201.4371 -45.3986 17.7098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF161 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6573574 RMSD=2.421e-09 Dipole=0.0799019,0.0931699,-0.4199756 Quadrupole=-12.2620572,10.1519179,2.1101393,-11.0040694,-7.8774062,4.9965427 PG=C01 [X(H19O9)] 0 -0.8461997581 0.7379938185 2.944328164 0 -0.4727749517 1.0977479371 3.7539768402 0 -0.6805061376 1.3696722985 2.2196273554 0 -0.9927851853 0.5925952533 -0.1324607371 0 1.2434941188 -1.5885819696 -2.1100480869 0 0.4061158783 -2.5428081881 1.4898760846 0 -1.9384272024 4.1143383989 -0.3512008476 0 -2.2533277596 4.8179309346 0.2261066113 0 -1.1407886434 -0.3886645082 -0.4313403807 0 -1.3137201983 -0.9334968254 0.3967310102 0 -2.194157991 4.3574636434 -1.2472165549 0 -0.2550462549 -0.7295632372 -0.8530661221 0 1.124296059 -1.1684455605 -1.2283897999 0 1.3491141972 -1.8300198338 -0.5325165391 0 -0.5529122329 1.9175240799 0.426676069 0 0.3822578916 1.9850745005 0.1175237133 0 1.1977748097 -2.7087554649 0.9507674717 0 1.7470268928 -3.3494950811 1.4111979814 0 -1.2580355372 -1.6304543989 1.8730868925 0 -2.0304189332 -2.10436865 2.2025471604 0 -1.1213207334 -0.8360512474 2.4544096866 0 1.4504263776 -2.2916458142 -3.6767331113 0 0.8741287666 -2.9329376363 -4.1057335507 0 2.1971401733 -2.1527793062 -4.2688749404 0 1.8741683827 1.4649026124 -0.5685145842 0 1.8965522757 0.5413741399 -0.8767465413 0 2.7764184842 1.7946438395 -0.5344787414 0 -1.0410908357 2.7197895452 0.1324072901 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:-.8462,.738,2.9443;-.4728,1.0977,3.754;-.6805,1.3697,2.2196;-.9928,.5926,-.1325;1.2435,-1.5886,-2.11;.4061,-2.5428,1.4899;-1.9384,4.1143,-.3512;-2.2533,4.8179,.2261;-1.1408,-.3887,-.4313;-1.3137,-.9335,.3967;-2.1942,4.3575,-1.2472;-.255,-.7296,-.8531;1.1243,-1.1684,-1.2284;1.3491,-1.83,-.5325;-.5529,1.9175,.4267;.3823,1.9851,.1175;1.1978,-2.7088,.9508;1.747,-3.3495,1.4112;-1.258,-1.6305,1.8731;-2.0304,-2.1044,2.2025;-1.1213,-.8361,2.4544;1.4504,-2.2916,-3.6767;.8741,-2.9329,-4.1057;2.1971,-2.1528,-4.2689;1.8742,1.4649,-.5685;1.8966,.5414,-.8767;2.7764,1.7946,-.5345;-1.0411,2.7198,.1324; 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/ CONF161 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 45 584.9784802381 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) -0.0230354818 0.000000 0.961457 0.000000 0.975532 1.572044 0.000000 3.083708 3.953478 2.496735 0.000000 5.943610 6.674484 5.585619 3.697206 0.000000 3.800972 4.376328 4.125626 3.797322 3.817225 0.000000 4.842848 5.300985 3.965440 3.653048 6.763244 7.294110 0.000000 5.100453 5.427338 4.282334 4.423912 7.663471 7.927814 0.963062 0.000000 3.570893 4.491386 3.214224 1.036390 3.153199 3.274801 4.573804 5.364570 0.000000 3.082646 4.013009 3.004746 1.646815 3.640388 2.596668 5.141041 5.830171 1.006206 0.000000 5.699702 6.212958 4.820482 4.106119 6.922239 7.865548 0.962991 1.544737 4.929602 5.609991 0.000000 4.113805 4.960979 3.745564 1.676793 2.136244 3.035518 5.152574 5.994367 1.038559 1.650567 5.458329 0.000000 4.992889 5.701776 4.646308 2.963842 0.983892 3.129477 6.169079 7.025710 2.524669 2.939412 6.445787 1.495350 0.000000 4.847943 5.501375 4.683128 3.393170 1.599392 2.342517 6.795307 7.599233 2.878777 2.959382 7.165928 1.971570 0.986136 0.000000 2.795690 3.427738 1.879121 1.503848 4.685598 4.684516 2.711224 3.368086 2.529881 2.950940 3.383624 2.955256 3.882715 4.310666 0.000000 3.324927 3.839560 2.434549 1.972875 4.298235 4.731347 3.184187 3.870811 2.873249 3.387087 3.758812 2.952534 3.508104 3.989023 0.987260 0.000000 4.475734 5.013800 4.665996 4.107414 3.259673 0.972060 7.621384 8.311814 3.572383 3.125077 8.140503 3.046589 2.669584 1.730668 4.974137 4.836466 0.000000 5.077684 5.494916 5.368148 5.042770 3.969072 1.566836 8.508668 9.171375 4.527797 4.029189 9.055237 3.999904 3.480258 2.499033 5.830994 5.656308 0.961364 0.000000 2.631865 3.405506 3.074799 3.005749 4.703697 1.936140 6.197825 6.729400 2.620339 1.633547 6.816728 3.041299 3.938034 3.553025 3.895825 4.341038 2.836267 3.492684 0.000000 3.167276 3.884165 3.727133 3.715180 5.439028 2.576205 6.723274 7.202377 3.266871 2.268385 7.326865 3.791940 4.753894 4.356270 4.638142 5.185738 3.514750 4.055326 0.964217 0.000000 1.671326 2.418484 2.261561 2.957947 5.195472 2.485238 5.748519 6.181771 2.920289 2.068950 6.467272 3.420697 4.326233 4.001594 3.466550 3.959866 3.338587 3.953873 0.993833 1.580672 0.000000 7.634898 8.390599 7.260385 5.181698 1.729631 5.277075 7.973715 8.916055 4.568184 5.106680 7.962173 3.649909 2.713360 3.179538 6.210350 5.816159 4.653125 5.205195 6.210752 6.835005 6.806141 0.000000 8.132567 8.935078 7.806378 5.630422 2.434437 5.628684 8.465878 9.413915 4.902487 5.390421 8.410437 4.087755 3.384542 3.769605 6.790152 6.501129 5.071805 5.601072 6.479883 6.994092 7.170372 0.963024 0.000000 8.345585 9.058726 7.923962 5.901070 2.426580 6.043435 8.469230 9.412881 5.383358 5.964953 8.414106 4.439202 3.371121 3.844957 6.795466 6.297311 5.343455 5.822195 7.066453 7.730065 7.612392 0.963067 1.544546 0.000000 4.502095 4.932228 3.782746 3.028281 3.478195 4.738554 4.647862 5.376844 3.541821 4.104467 5.037740 3.070864 2.816428 3.336689 2.661952 1.722505 4.492788 5.207096 5.035211 5.971958 4.837914 4.894102 5.731753 5.185036 0.000000 4.707649 5.231335 4.112765 2.984101 2.546415 4.163470 5.267764 6.060258 3.207616 3.755375 5.606576 2.499044 1.908800 2.457985 3.097188 2.316448 3.793605 4.516183 4.714854 5.648284 4.701219 4.008111 4.852066 4.342275 0.973865 0.000000 5.132443 5.425290 4.440274 3.976611 4.034661 5.341333 5.257789 5.917525 4.485754 5.003912 5.637612 3.957638 3.462791 3.895560 3.467472 2.488649 4.997867 5.595308 5.814163 6.767518 5.571928 5.322573 6.222748 5.464744 0.961220 1.569075 0.000000 3.445634 4.008712 2.511837 2.144165 5.367495 5.624239 1.727384 2.424973 3.160734 3.672968 2.432057 3.672473 4.653928 5.182275 0.984145 1.601858 5.928856 6.800377 4.690592 5.341980 4.247604 6.769911 7.320057 7.321158 3.250349 3.793894 3.984220 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:2.1888,2.2095,.5397;2.6584,2.6244,1.2688;2.3183,1.2444,.5972;.8388,-.2391,-.7607;-2.694,-1.1161,-.1128;-1.584,2.5228,.1992;3.9687,-2.1218,-.6951;4.9093,-1.9607,-.5657;-.0093,.0595,-1.2761;-.0227,1.0656,-1.2778;3.8949,-2.9488,-1.1829;-.8376,-.2654,-.7405;-1.9355,-.5868,.2226;-2.2677,.3016,.4925;1.9471,-.5555,.2053;1.472,-1.0124,.9403;-2.2816,2.0244,.6572;-2.8348,2.6493,1.1343;.0176,2.6497,-.8813;.1067,3.3103,-1.578;.84,2.6865,-.3244;-4.0049,-2.0789,-.7011;-4.453,-1.9931,-1.5492;-4.4618,-2.7751,-.2172;.1302,-1.5681,1.8665;-.7484,-1.3379,1.5149;.0235,-1.8736,2.7716;2.6735,-1.1391,-.1114; 0.7555762 0.4751923 0.3513226 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.32D-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 -688.665211516903 -688.683345193366 -0.018133676463 -688.683416684446 -0.000071491080 -688.683459422727 -0.000042738281 -688.683471529648 -0.000012106922 -688.683471719882 -0.000000190233 -688.683471790326 -0.000000070444 -688.683471791896 -0.000000001571 -688.683471792018 -0.000000000121 -688.683471792 9 6.863784919082e+02 -2.786417502558e+03 8.264000941013e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903664 LenY= 1414571312 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. PT1080.700S Tue Aug 1 12:42:27 2023 -19.31131 -19.27566 -19.26792 -19.26725 -19.26298 -19.26261 -19.25336 -19.25136 -19.24918 -1.21724 -1.16377 -1.16036 -1.15920 -1.14910 -1.14875 -1.13751 -1.13591 -1.12966 -0.71552 -0.71203 -0.69022 -0.68314 -0.68086 -0.67672 -0.67611 -0.66866 -0.66637 -0.66377 -0.58828 -0.56596 -0.56142 -0.54671 -0.52516 -0.52505 -0.51564 -0.51232 -0.50091 -0.47664 -0.47059 -0.46757 -0.46022 -0.45943 -0.45019 -0.44666 -0.44505 -0.12274 -0.10137 -0.09607 -0.07654 -0.07232 -0.05888 -0.04163 -0.02012 -0.01859 -0.01653 -0.00637 -0.00550 -0.00446 0.00010 0.01630 0.01875 0.02623 0.02833 0.04703 0.04917 0.05153 0.06185 0.06425 0.07220 0.07631 0.08085 0.08689 0.08862 0.09485 0.09877 0.10736 0.11170 0.11342 0.11918 0.12724 0.12889 0.13860 0.14478 0.14561 0.15080 0.15792 0.15931 0.16176 0.17141 0.17675 0.17885 0.18971 0.19944 0.20575 0.24760 0.25564 0.28781 0.31130 0.32946 0.33540 0.35057 0.35175 0.35706 0.36184 0.36879 0.37289 0.37866 0.38214 0.38405 0.39496 0.40978 0.41661 0.42389 0.43863 0.44812 0.45680 0.47601 0.49905 0.50100 0.50542 0.51156 0.51737 0.52793 0.53919 0.54436 0.55935 0.56867 0.57930 0.58760 0.60096 0.61369 0.61874 0.62249 0.63046 0.64026 0.65203 0.66139 0.67230 0.67502 0.68512 0.69016 0.70073 0.70419 0.71728 0.72084 0.72941 0.73399 0.73864 0.74479 0.75411 0.75723 0.76879 0.78801 0.79659 0.81214 0.82458 0.82704 0.83510 0.84403 0.85122 0.85387 0.85777 0.86727 0.87326 0.88460 0.90229 0.90770 0.91053 0.92082 0.92686 0.93025 0.93619 0.94727 0.95267 0.95837 0.97799 0.98823 1.00045 1.00771 1.01517 1.01949 1.02496 1.02863 1.03081 1.03426 1.04194 1.05045 1.05114 1.05865 1.06564 1.07536 1.08263 1.08594 1.10823 1.11118 1.11879 1.13492 1.14265 1.15859 1.17845 1.18215 1.19461 1.21881 1.23166 1.23913 1.23985 1.24518 1.24959 1.25878 1.28861 1.31382 1.31708 1.33845 1.34484 1.36221 1.36695 1.37145 1.37608 1.39046 1.39558 1.39898 1.41025 1.41711 1.42311 1.44059 1.45141 1.47259 1.47525 1.48914 1.50572 1.53545 1.55199 1.56672 1.58052 1.58383 1.64011 1.64370 1.65940 1.69369 1.70885 1.71281 1.73564 1.74713 1.79188 1.80945 1.88013 1.93805 1.94891 1.96970 2.10667 2.11044 2.12808 2.14064 2.15021 2.18821 2.19679 2.20323 2.56404 2.56492 2.57123 2.58176 2.58942 2.61566 2.62011 2.62576 2.65514 2.67537 2.70043 2.73156 2.77091 2.78912 2.82641 2.84028 2.85793 2.88935 2.90722 2.91942 2.92284 2.98256 2.99093 3.01352 3.04442 3.06182 3.09178 3.10760 3.11321 3.12228 3.12685 3.14639 3.15487 3.15599 3.17537 3.18073 3.19074 3.20121 3.20805 3.21314 3.21771 3.23534 3.25215 3.26577 3.27411 3.28909 3.29531 3.30269 3.32577 3.33360 3.33939 3.34469 3.35273 3.35631 3.36608 3.38015 3.39056 3.40600 3.42026 3.42294 3.42691 3.45030 3.46434 3.48563 3.57283 3.57675 3.65597 3.68449 3.70315 3.71418 3.73511 3.74676 3.77995 3.81884 3.82263 3.85719 3.86746 3.87082 3.87659 3.87823 3.89543 3.95737 3.96584 3.97955 3.98556 3.99352 4.01208 4.03293 4.04457 4.06229 4.09206 4.09647 4.12384 4.13548 4.19044 4.19610 4.21231 4.25546 4.27792 4.28316 4.29848 4.31102 4.44916 4.45008 4.50524 4.51274 4.52219 4.52351 4.53735 4.61824 4.63915 4.65888 4.66424 4.69526 4.71980 4.73330 4.74494 4.77683 4.79519 4.80461 4.81263 4.84971 4.85149 4.88098 4.90671 4.92150 4.93616 4.95549 4.96525 4.98614 5.01379 5.03258 5.05518 5.07539 5.08129 5.10051 5.10180 5.10887 5.11532 5.12233 5.12341 5.13114 5.13910 5.14909 5.17042 5.19108 5.19722 5.22179 5.24355 5.25613 5.26067 5.27286 5.29702 5.30121 5.32598 5.32985 5.33310 5.33593 5.33706 5.34834 5.35208 5.36056 5.39505 5.40252 5.40549 5.42686 5.43005 5.43897 5.45070 5.45127 5.45996 5.46534 5.47005 5.47989 5.48803 5.50200 5.51953 5.53302 5.53878 5.56490 5.57223 5.61232 5.64266 5.64750 5.65215 5.69172 5.69427 5.70291 5.71786 5.72034 5.76992 5.80415 6.57020 6.63065 6.79488 6.80522 6.81008 6.85738 6.86059 6.86515 6.87158 6.88020 6.88197 6.89121 6.89176 6.91206 6.91424 6.92125 6.96687 6.99986 7.00214 14.19708 14.19812 14.20822 14.21052 14.21288 14.21961 14.22149 14.23644 14.23749 14.24821 14.25178 14.26460 14.26680 14.28700 14.29413 14.30020 14.32761 14.33133 14.34645 14.36337 14.36380 14.36570 14.37729 14.37880 14.39414 14.42015 14.43406 14.54005 14.54115 14.54230 14.56941 14.57200 14.57676 14.58404 14.58623 14.69653 14.75609 14.88694 14.88964 14.89381 14.95208 14.96098 14.96426 14.96772 14.96867 49.84592 49.84965 49.85973 49.87361 49.88986 49.91690 49.92229 49.93704 49.94425 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 -0.630359 0.261146 0.384906 0.585916 0.491442 0.349474 -0.503582 0.250609 -0.737711 0.480389 0.248048 0.589296 -0.907829 0.444411 -0.918524 0.446476 -0.608559 0.268166 -0.743680 0.277158 0.470733 -0.503894 0.248479 0.250934 -0.624589 0.370226 0.265586 0.495333 1.00000 -0.3100 -1.0303 -0.2429 1.1030 4.0167 -20.3868 -43.9840 0.2740 1.3984 2.0449 24.1348 -0.2688 -23.8659 0.2740 1.3984 2.0449 6.9609 17.8925 16.8696 -7.4218 -114.2879 -27.7640 -8.5498 -5.0803 -12.1016 8.8143 -634.3628 -792.2695 -277.3046 17.9486 45.2603 -19.7616 21.2938 27.7551 -46.7323 -63.9812 -291.0530 -140.6525 195.0509 -44.5864 16.7893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF161 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6834718 RMSD=8.069e-09 Dipole=0.038637,0.0906467,-0.4226275 Quadrupole=-11.9358116,9.8913324,2.0444792,-10.7057881,-7.8163202,4.8898663 PG=C01 [X(H19O9)] 0 -0.8461997581 0.7379938185 2.944328164 0 -0.4727749517 1.0977479371 3.7539768402 0 -0.6805061376 1.3696722985 2.2196273554 0 -0.9927851853 0.5925952533 -0.1324607371 0 1.2434941188 -1.5885819696 -2.1100480869 0 0.4061158783 -2.5428081881 1.4898760846 0 -1.9384272024 4.1143383989 -0.3512008476 0 -2.2533277596 4.8179309346 0.2261066113 0 -1.1407886434 -0.3886645082 -0.4313403807 0 -1.3137201983 -0.9334968254 0.3967310102 0 -2.194157991 4.3574636434 -1.2472165549 0 -0.2550462549 -0.7295632372 -0.8530661221 0 1.124296059 -1.1684455605 -1.2283897999 0 1.3491141972 -1.8300198338 -0.5325165391 0 -0.5529122329 1.9175240799 0.426676069 0 0.3822578916 1.9850745005 0.1175237133 0 1.1977748097 -2.7087554649 0.9507674717 0 1.7470268928 -3.3494950811 1.4111979814 0 -1.2580355372 -1.6304543989 1.8730868925 0 -2.0304189332 -2.10436865 2.2025471604 0 -1.1213207334 -0.8360512474 2.4544096866 0 1.4504263776 -2.2916458142 -3.6767331113 0 0.8741287666 -2.9329376363 -4.1057335507 0 2.1971401733 -2.1527793062 -4.2688749404 0 1.8741683827 1.4649026124 -0.5685145842 0 1.8965522757 0.5413741399 -0.8767465413 0 2.7764184842 1.7946438395 -0.5344787414 0 -1.0410908357 2.7197895452 0.1324072901