Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF5 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.218,.4679,-.7083;1.6868,1.1205,-1.197;1.834,-.3922,-.9665;-.5986,2.2802,-.0723;-3.3192,.0716,.4652;.17,-2.0047,-.5363;1.5176,.9287,1.7451;2.1635,1.5094,2.1513;-.7445,-2.2475,.7151;-.2741,-2.0233,1.5453;1.8472,.7324,.8166;-1.4556,-1.5882,.6313;-2.4153,-.0593,.1747;-1.8975,.7351,.4814;-.9399,2.0252,.8015;-.1534,1.7213,1.2852;.6939,-1.7628,-1.363;.9818,-2.5864,-1.7602;.168,2.0781,-1.7997;-.3957,1.3203,-2.1245;.1755,2.7381,-2.4946;.6899,-1.4093,2.89;1.0177,-.5459,2.5688;1.4701,-1.9439,3.0428;-1.2517,-.0305,-2.4216;-1.8661,-.084,-1.6702;-.6027,-.7352,-2.2451; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211433/Gau-23949.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211433/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF5/ #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 9Agua-solo CONF5 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 7 7 9 9 10 12 13 13 14 15 17 17 19 19 20 22 22 25 25 2 3 11 19 17 15 19 13 9 17 8 11 16 23 10 12 22 13 14 26 15 16 18 27 20 21 25 23 24 26 27 0.9731 0.9767 1.5914 1.8939 1.8264 0.9722 1.9006 0.9584 1.5689 1.0081 0.9588 1.0047 1.9058 1.7615 0.9802 0.9733 1.7648 1.862 0.9966 1.9251 1.6382 0.9721 0.9586 1.8748 0.9987 0.9584 1.6265 0.9778 0.9581 0.9721 0.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 3 1 1 15 8 8 8 11 11 16 6 6 10 9 5 5 5 12 12 14 4 4 14 7 3 3 3 6 6 18 2 2 2 4 4 20 10 10 23 20 20 26 13 17 1 1 1 2 3 4 7 7 7 7 7 7 9 9 9 12 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 3 11 11 19 17 19 11 16 23 16 23 23 10 12 12 13 12 14 26 14 26 26 14 16 16 15 6 18 27 18 27 27 4 20 21 20 21 21 23 24 24 26 27 27 25 25 104.081 104.034 107.9398 159.5013 164.5178 158.5345 106.7859 116.171 120.0056 98.391 111.2025 102.2493 111.1266 104.6225 105.5837 162.5206 121.5964 106.727 124.1429 108.1394 94.4441 99.0251 103.6565 104.1906 108.9056 163.6462 109.0496 123.1761 97.0387 106.8416 99.0889 118.9215 95.0466 99.9356 124.9353 98.5442 126.0762 106.9277 103.8898 111.8501 105.7903 103.7174 102.54 103.9614 156.9823 160.465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 9 1 13 19 7 9 9 1 13 19 7 6 10 11 14 20 23 6 10 11 14 20 23 17 22 7 15 25 22 17 22 7 15 25 22 4 1 4 3 3 5 4 1 4 3 3 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.7209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.0284 174.1622 174.1564 172.9573 174.2484 183.2836 177.8819 178.4993 175.2756 173.7477 173.1958 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 11 2 11 2 2 2 3 3 3 1 1 1 1 1 1 19 19 15 15 15 8 8 11 11 16 16 10 10 10 12 12 12 8 11 23 6 6 12 12 6 10 9 9 9 5 5 12 12 26 26 5 12 14 4 14 3 6 18 2 2 4 4 21 21 20 27 20 26 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 13 13 13 15 15 17 17 17 19 19 19 19 19 19 25 25 25 25 2 2 3 3 7 7 7 7 7 7 19 19 19 17 17 17 15 15 19 19 19 22 22 22 22 22 22 17 17 17 17 17 17 16 16 16 22 22 22 22 12 12 13 13 13 15 15 15 15 15 15 26 26 26 16 16 27 27 27 25 25 25 25 25 25 26 26 27 27 19 19 17 17 8 16 23 8 16 23 4 20 21 6 18 27 14 16 2 20 21 10 24 10 24 10 24 3 18 27 3 18 27 15 15 15 23 24 23 24 13 13 5 14 26 4 16 4 16 4 16 25 25 25 7 7 25 25 25 26 27 26 27 26 27 13 13 17 17 57.5847 -55.3715 -45.6667 64.4537 -96.5984 23.1888 128.3875 154.2569 -85.9558 19.2428 44.8588 -54.7482 -173.6254 -62.7093 170.9948 39.4729 -46.3689 67.5455 -53.0816 47.7792 166.0573 -172.6764 -56.6165 -47.0443 69.0156 55.8203 171.8802 -28.7117 108.4664 -128.0306 83.8083 -139.0136 -15.5106 124.5542 11.1162 -102.8451 46.7608 -65.4321 -63.413 -175.6059 -25.1686 92.1846 -179.0059 -55.1508 45.8621 -123.0116 127.6758 102.1584 -7.1542 6.0366 -103.276 161.1625 -65.3925 43.787 -37.3148 72.8073 -52.2488 58.4098 173.4723 102.5754 -4.172 6.9869 -99.7604 -125.5186 127.734 -48.0742 58.8427 52.3643 -55.4313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 618.2398661430 27 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= 306 RedAO= T EigKep= 2.68D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 16 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00320 0.00469 0.00565 0.00611 0.00670 0.00718 0.00867 0.00981 0.01190 0.01342 0.01424 0.01751 0.02248 0.02994 0.03121 0.03293 0.03341 0.03564 0.03779 0.04036 0.04370 0.04491 0.04591 0.04680 0.04891 0.05059 0.05183 0.05347 0.05388 0.05577 0.05775 0.06070 0.06193 0.06251 0.06666 0.06796 0.07003 0.07266 0.07688 0.07727 0.07997 0.08321 0.08639 0.08696 0.08991 0.09411 0.09729 0.09923 0.10874 0.11317 0.12626 0.13164 0.14363 0.15304 0.15811 0.16762 0.40583 0.41442 0.42974 0.44429 0.46671 0.47853 0.48315 0.49875 0.49964 0.50375 0.51183 0.51528 0.53611 0.55741 0.55790 0.55814 0.55857 0.58996 -2.89135747e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1.84286 1.84767 3.09635 3.56229 3.48792 1.84212 3.58510 1.81735 3.07142 1.89588 1.81786 1.89295 3.61424 3.38331 1.85018 1.84295 3.39199 3.53517 1.88181 3.60056 3.17234 1.84118 1.81729 3.56596 1.88589 1.81694 3.14461 1.85124 1.81577 1.84237 1.84416 1.82730 1.86984 1.95354 2.80754 2.89387 2.79052 1.86489 2.07802 2.12482 1.66798 1.93944 1.73620 1.98137 1.87359 1.84203 2.84209 2.13275 1.86801 2.21168 1.84651 1.61363 1.73050 1.85040 1.82842 1.97953 2.84501 1.86426 2.17597 1.63714 1.87051 1.71398 2.13827 1.57689 1.72291 2.21770 1.72624 2.23612 1.87662 1.87880 2.15607 1.86367 1.85545 1.85022 1.82342 2.76197 2.80017 2.99530 2.98325 2.99887 2.98941 2.96064 2.94784 3.20928 3.05294 3.09916 3.05537 2.99631 3.04784 1.08293 -0.99411 -0.86638 1.15326 -1.66461 0.45313 2.20398 2.65604 -1.50941 0.24145 0.73212 -0.99690 -3.08841 -1.03710 3.05156 0.70399 -0.69954 1.39863 -1.05813 0.66762 2.77398 -2.93894 -0.60630 -0.69218 1.64046 1.01934 -2.93121 -0.56461 1.84522 -2.21844 1.43324 -2.44012 -0.22059 2.13609 0.16750 -1.79671 0.73686 -1.41849 -1.24696 2.88089 -0.47087 1.64783 -3.11612 -0.97748 0.77180 -2.15146 2.17054 1.78582 -0.17536 0.15641 -1.80477 2.70967 -1.23107 0.62654 -0.68280 1.32710 -0.86947 1.00862 3.04130 1.76358 -0.13271 0.18398 -1.71231 -2.18381 2.20308 -0.77999 1.17231 0.96014 -0.99592 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00005 0.00035 0.00077 0.00064 0.00000 0.00024 0.00001 0.00070 -0.00011 0.00001 -0.00005 0.00081 0.00064 0.00004 -0.00007 -0.00036 0.00115 0.00007 0.00024 -0.00039 -0.00003 0.00002 0.00124 0.00001 0.00001 -0.00013 -0.00002 0.00002 -0.00001 -0.00009 0.00043 0.00000 -0.00026 -0.00033 -0.00009 0.00027 -0.00010 0.00038 0.00006 0.00038 -0.00021 -0.00045 -0.00031 -0.00016 -0.00010 -0.00002 0.00013 -0.00004 -0.00027 0.00019 -0.00006 0.00011 -0.00013 0.00016 0.00007 -0.00058 0.00026 -0.00028 -0.00000 -0.00011 0.00003 0.00019 -0.00007 0.00024 0.00003 0.00014 -0.00016 -0.00005 -0.00012 0.00023 -0.00001 -0.00018 0.00002 0.00032 0.00011 -0.00036 0.00004 0.00009 -0.00018 0.00002 0.00002 0.00054 -0.00005 0.00015 -0.00007 -0.00009 -0.00012 0.00035 -0.00099 -0.00090 0.00100 0.00112 -0.00033 0.00021 -0.00020 -0.00068 -0.00015 -0.00055 0.00086 0.00073 0.00056 -0.00091 -0.00079 -0.00085 0.00068 0.00079 -0.00093 -0.00070 -0.00074 0.00026 0.00058 -0.00013 0.00018 0.00016 0.00048 0.00020 -0.00005 0.00017 -0.00015 -0.00041 -0.00019 -0.00019 -0.00045 -0.00023 -0.00010 -0.00015 0.00022 0.00016 -0.00060 -0.00109 0.00052 0.00073 0.00085 0.00013 -0.00003 -0.00019 -0.00034 -0.00017 -0.00032 0.00006 -0.00002 0.00018 0.00069 0.00067 -0.00071 -0.00044 -0.00046 0.00013 -0.00015 0.00018 -0.00011 0.00035 0.00007 -0.00027 -0.00018 0.00074 0.00080 -0.00002 -0.00001 0.00012 0.00021 0.00011 -0.00000 -0.00012 -0.00001 0.00019 -0.00005 -0.00001 -0.00004 0.00029 0.00004 0.00001 -0.00001 -0.00019 0.00010 -0.00002 -0.00017 -0.00003 -0.00003 -0.00001 0.00026 -0.00002 -0.00001 -0.00007 -0.00001 -0.00001 0.00000 -0.00002 0.00006 0.00001 -0.00000 -0.00013 0.00006 0.00017 0.00012 0.00017 -0.00008 0.00013 -0.00006 -0.00025 -0.00011 -0.00004 0.00006 -0.00004 -0.00000 0.00009 -0.00023 0.00009 0.00001 0.00008 0.00001 0.00005 0.00018 -0.00031 0.00014 -0.00021 0.00004 0.00003 0.00001 0.00005 -0.00007 0.00016 -0.00001 0.00008 -0.00017 0.00010 0.00004 0.00009 -0.00007 0.00001 0.00004 0.00003 0.00014 -0.00017 -0.00026 0.00045 -0.00009 -0.00025 -0.00011 0.00004 -0.00029 0.00003 0.00004 0.00001 -0.00012 -0.00020 -0.00028 -0.00031 0.00050 0.00054 -0.00003 0.00022 -0.00002 -0.00009 0.00015 -0.00008 0.00018 0.00010 -0.00018 -0.00053 -0.00054 -0.00048 0.00043 0.00066 -0.00057 -0.00042 -0.00030 0.00008 0.00011 0.00006 0.00008 0.00011 0.00013 0.00025 0.00004 0.00020 0.00017 -0.00004 0.00012 -0.00018 -0.00047 -0.00039 0.00013 0.00001 0.00008 -0.00004 -0.00060 -0.00072 0.00003 0.00024 0.00034 0.00004 -0.00005 -0.00012 -0.00021 -0.00013 -0.00022 0.00003 -0.00014 -0.00003 0.00041 0.00054 -0.00015 -0.00000 0.00007 -0.00009 -0.00011 -0.00002 -0.00004 0.00008 0.00005 0.00014 0.00020 0.00029 0.00025 -0.00008 -0.00006 0.00047 0.00098 0.00075 -0.00000 0.00012 -0.00000 0.00089 -0.00016 0.00000 -0.00009 0.00111 0.00068 0.00005 -0.00008 -0.00055 0.00125 0.00005 0.00007 -0.00042 -0.00006 0.00001 0.00149 -0.00000 0.00000 -0.00020 -0.00003 0.00001 -0.00001 -0.00012 0.00049 0.00001 -0.00027 -0.00046 -0.00003 0.00045 0.00002 0.00055 -0.00001 0.00051 -0.00027 -0.00070 -0.00042 -0.00020 -0.00004 -0.00006 0.00013 0.00005 -0.00049 0.00028 -0.00005 0.00019 -0.00011 0.00021 0.00025 -0.00089 0.00040 -0.00049 0.00004 -0.00008 0.00005 0.00024 -0.00014 0.00040 0.00002 0.00022 -0.00033 0.00005 -0.00008 0.00033 -0.00008 -0.00018 0.00006 0.00034 0.00025 -0.00053 -0.00022 0.00054 -0.00027 -0.00023 -0.00010 0.00058 -0.00034 0.00018 -0.00003 -0.00007 -0.00024 0.00015 -0.00127 -0.00121 0.00150 0.00166 -0.00036 0.00042 -0.00022 -0.00078 0.00000 -0.00064 0.00104 0.00083 0.00038 -0.00144 -0.00132 -0.00133 0.00111 0.00145 -0.00150 -0.00112 -0.00105 0.00034 0.00069 -0.00008 0.00027 0.00026 0.00061 0.00045 -0.00001 0.00037 0.00002 -0.00045 -0.00007 -0.00037 -0.00091 -0.00062 0.00003 -0.00014 0.00030 0.00012 -0.00120 -0.00181 0.00055 0.00098 0.00119 0.00017 -0.00008 -0.00031 -0.00055 -0.00029 -0.00054 0.00010 -0.00015 0.00015 0.00110 0.00121 -0.00086 -0.00044 -0.00039 0.00004 -0.00026 0.00016 -0.00015 0.00043 0.00012 -0.00013 0.00001 0.00103 0.00106 1.84278 1.84761 3.09682 3.56328 3.48867 1.84212 3.58522 1.81735 3.07231 1.89572 1.81786 1.89287 3.61535 3.38400 1.85023 1.84287 3.39144 3.53643 1.88186 3.60063 3.17192 1.84113 1.81730 3.56745 1.88588 1.81694 3.14441 1.85121 1.81578 1.84236 1.84405 1.82779 1.86985 1.95328 2.80708 2.89384 2.79097 1.86491 2.07857 2.12481 1.66849 1.93917 1.73550 1.98095 1.87339 1.84199 2.84203 2.13288 1.86806 2.21118 1.84679 1.61358 1.73068 1.85028 1.82863 1.97978 2.84412 1.86466 2.17547 1.63718 1.87043 1.71402 2.13851 1.57676 1.72330 2.21772 1.72646 2.23579 1.87666 1.87872 2.15640 1.86359 1.85527 1.85028 1.82377 2.76222 2.79964 2.99508 2.98379 2.99859 2.98919 2.96054 2.94842 3.20894 3.05312 3.09913 3.05530 2.99606 3.04799 1.08166 -0.99532 -0.86488 1.15492 -1.66497 0.45356 2.20377 2.65526 -1.50940 0.24081 0.73316 -0.99607 -3.08804 -1.03853 3.05024 0.70266 -0.69843 1.40008 -1.05963 0.66650 2.77294 -2.93860 -0.60562 -0.69225 1.64072 1.01961 -2.93060 -0.56416 1.84520 -2.21807 1.43326 -2.44057 -0.22066 2.13571 0.16659 -1.79733 0.73689 -1.41863 -1.24666 2.88101 -0.47207 1.64602 -3.11557 -0.97651 0.77298 -2.15130 2.17046 1.78551 -0.17591 0.15612 -1.80531 2.70977 -1.23122 0.62669 -0.68170 1.32831 -0.87034 1.00818 3.04091 1.76363 -0.13297 0.18414 -1.71246 -2.18338 2.20321 -0.78012 1.17232 0.96116 -0.99487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.001301 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.130284e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 7 7 9 9 10 12 13 13 14 15 17 17 19 19 20 22 22 25 25 2 3 11 19 17 15 19 13 9 17 8 11 16 23 10 12 22 13 14 26 15 16 18 27 20 21 25 23 24 26 27 0.9752 0.9777 1.6385 1.8851 1.8457 0.9748 1.8972 0.9617 1.6253 1.0033 0.962 1.0017 1.9126 1.7904 0.9791 0.9752 1.795 1.8707 0.9958 1.9053 1.6787 0.9743 0.9617 1.887 0.998 0.9615 1.6641 0.9796 0.9609 0.9749 0.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 3 1 1 15 8 8 8 11 11 16 6 6 10 9 5 5 5 12 12 14 4 4 14 7 3 3 3 6 6 18 2 2 2 4 4 20 10 10 23 20 20 26 13 17 1 1 1 2 3 4 7 7 7 7 7 7 9 9 9 12 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 3 11 11 19 17 19 11 16 23 16 23 23 10 12 12 13 12 14 26 14 26 26 14 16 16 15 6 18 27 18 27 27 4 20 21 20 21 21 23 24 24 26 27 27 25 25 104.6965 107.134 111.9299 160.8601 165.8066 159.8852 106.8505 119.0618 121.7432 95.5683 111.1219 99.477 113.5239 107.3491 105.5405 162.8398 122.1975 107.0291 126.7197 105.7972 92.4541 99.1501 106.0199 104.7606 113.4187 163.0072 106.8141 124.6737 93.8011 107.1721 98.2037 122.514 90.3493 98.7153 127.065 98.9061 128.12 107.5222 107.6474 123.5336 106.7803 106.3095 106.0099 104.4745 158.249 160.4378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 9 1 13 19 7 9 9 1 13 19 6 10 11 14 20 23 6 10 11 14 20 17 22 7 15 25 22 17 22 7 15 25 4 1 4 3 3 5 4 1 4 3 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.6181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.9275 171.8223 171.2807 169.632 168.8988 183.8782 174.9206 177.5689 175.0597 171.6758 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 11 2 11 2 2 2 3 3 3 1 1 1 1 1 1 19 19 15 15 15 8 8 11 11 16 16 10 10 10 12 12 12 8 11 23 6 6 12 12 6 10 9 9 9 5 5 12 12 26 26 5 12 14 4 14 3 6 18 2 2 4 4 21 21 20 27 20 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 13 13 13 15 15 17 17 17 19 19 19 19 19 19 25 25 25 2 2 3 3 7 7 7 7 7 7 19 19 19 17 17 17 15 15 19 19 19 22 22 22 22 22 22 17 17 17 17 17 17 16 16 16 22 22 22 22 12 12 13 13 13 15 15 15 15 15 15 26 26 26 16 16 27 27 27 25 25 25 25 25 25 26 26 27 19 19 17 17 8 16 23 8 16 23 4 20 21 6 18 27 14 16 2 20 21 10 24 10 24 10 24 3 18 27 3 18 27 15 15 15 23 24 23 24 13 13 5 14 26 4 16 4 16 4 16 25 25 25 7 7 25 25 25 26 27 26 27 26 27 13 13 17 62.0471 -56.9584 -49.6399 66.077 -95.3752 25.9625 126.279 152.1798 -86.4826 13.834 41.9474 -57.118 -176.9531 -59.4213 174.8413 40.3358 -40.0808 80.1356 -60.6261 38.2519 158.9376 -168.3887 -34.7386 -39.6589 93.9912 58.404 -167.9458 -32.3498 105.7231 -127.1072 82.1185 -139.8087 -12.6389 122.3888 9.5972 -102.9439 42.2188 -81.2733 -71.4453 165.0626 -26.9789 94.4137 -178.5403 -56.0058 44.2207 -123.2699 124.3628 102.3201 -10.0473 8.9619 -103.4055 155.2525 -70.5349 35.8983 -39.1215 76.0373 -49.8172 57.7895 174.2535 101.0458 -7.6036 10.5414 -98.108 -125.1232 126.2274 -44.6904 67.1684 55.0118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263463373 0 0 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.218,.4679,-.7083;1.6868,1.1205,-1.197;1.834,-.3922,-.9665;-.5986,2.2802,-.0723;-3.3192,.0716,.4652;.17,-2.0047,-.5363;1.5176,.9287,1.7451;2.1636,1.5094,2.1513;-.7445,-2.2475,.7151;-.2741,-2.0233,1.5453;1.8472,.7324,.8166;-1.4556,-1.5882,.6313;-2.4153,-.0593,.1747;-1.8975,.7351,.4814;-.9399,2.0252,.8015;-.1534,1.7213,1.2852;.6939,-1.7628,-1.363;.9818,-2.5864,-1.7602;.168,2.0781,-1.7997;-.3957,1.3203,-2.1245;.1755,2.7381,-2.4946;.6899,-1.4093,2.89;1.0177,-.5459,2.5688;1.4701,-1.9439,3.0428;-1.2517,-.0305,-2.4216;-1.8661,-.084,-1.6702;-.6026,-.7353,-2.2451; 0.000000 0.973117 0.000000 0.976660 1.537295 0.000000 3.409126 2.798654 3.722737 0.000000 5.674016 5.377972 5.368418 3.545215 0.000000 3.215169 3.536106 2.356658 4.377941 4.181929 0.000000 2.592740 2.953183 3.032771 3.099651 5.076161 3.952954 0.000000 3.043825 3.404277 3.666729 3.628759 5.913592 4.852416 0.958839 0.000000 4.263277 4.572805 3.594183 4.597954 3.474124 1.568859 4.033148 4.963199 0.000000 4.182701 4.609609 3.662391 4.608912 3.850691 2.128504 3.458981 4.334655 0.980162 0.000000 1.591434 2.056868 2.108085 3.027860 5.220337 3.483493 1.004713 1.576468 3.950538 3.553119 0.000000 4.417890 4.533748 3.847721 4.024257 2.501117 2.044393 4.051636 5.000400 0.973280 1.555813 4.040839 0.000000 4.746040 4.483348 4.412409 2.972355 0.958417 3.312661 4.348565 5.228136 2.805608 3.212520 4.382665 1.861997 0.000000 4.292332 3.976478 4.158265 2.093102 1.568976 3.580070 3.646579 4.458733 3.206228 3.372874 3.759712 2.369772 0.996639 0.000000 3.831125 3.422288 4.082219 0.972213 3.096865 4.388848 2.851684 3.423371 4.278023 4.169765 3.072456 3.654044 2.629624 1.638231 0.000000 3.341982 3.147769 3.672449 1.534122 3.662829 4.160019 1.905755 2.482570 4.052868 3.755576 2.280390 3.616164 3.085475 2.158876 0.972092 0.000000 2.779842 3.054045 1.826369 4.436480 4.776188 1.008127 4.193249 5.021679 2.573375 3.076155 3.508076 2.937373 3.864353 4.044334 4.658731 4.457601 0.000000 3.458782 3.815175 2.484074 5.387966 5.524080 1.579625 4.993038 5.785453 3.036772 3.580549 4.289846 3.557615 4.655085 4.934297 5.614478 5.396258 0.958602 0.000000 2.826023 1.893903 3.093897 1.900609 4.616910 4.273754 3.963364 4.462716 5.085962 5.310871 3.387570 4.689121 3.891011 3.357525 2.827856 3.122085 3.901235 4.735065 0.000000 3.092532 2.288461 3.040630 2.274603 4.100230 3.727974 4.334500 4.986738 4.573137 4.966008 3.745158 4.144555 3.356785 3.063981 3.058519 3.441740 3.357485 4.158411 0.998731 0.000000 3.537874 2.565991 3.858071 2.583828 5.299334 5.131153 4.801069 5.200586 6.000344 6.260452 4.216802 5.581131 4.654317 4.143111 3.552017 3.927985 4.669837 5.435015 0.958412 1.572711 0.000000 4.336690 4.908899 4.149186 4.903887 4.913796 3.516290 2.731733 3.352073 2.736804 1.764791 3.197726 3.120366 4.340185 4.134572 4.337504 3.617632 4.267656 4.805728 5.867496 5.811551 6.816111 0.000000 3.634319 4.172058 3.631572 4.192264 4.859541 3.533907 1.761539 2.389919 3.071957 2.213374 2.322208 3.310227 4.213534 3.807489 3.683251 2.856470 4.128559 4.785957 5.166378 5.244768 6.093632 0.977787 0.000000 4.521839 5.235795 4.314430 5.641517 5.800289 3.808371 3.152537 3.633366 3.227152 2.300195 3.501570 3.808043 5.183964 5.007876 5.156114 4.377074 4.477287 4.870295 6.428194 6.390376 7.366134 0.958055 1.543944 0.000000 3.901567 3.385113 3.430681 3.359270 3.552219 3.077817 5.094141 5.911490 3.874396 4.545632 4.546495 3.433435 2.845243 3.070863 3.835552 4.244453 2.811907 3.458098 2.616873 1.626482 3.115599 5.820957 5.506346 6.397528 0.000000 4.231960 3.781218 3.779001 3.122357 2.587574 3.020037 4.913181 5.777576 3.410035 4.078565 4.543029 2.780006 1.925073 2.302417 3.378749 3.863550 3.076743 3.792166 2.971286 2.083309 3.579319 5.393042 5.147720 6.066436 0.972060 0.000000 3.430056 3.127943 2.773056 3.716713 3.921247 2.264617 4.815208 5.658474 3.327120 4.016706 4.186838 3.119149 3.098056 3.357418 4.125044 4.324336 1.874842 2.484405 2.950751 2.069444 3.568153 5.338004 5.082856 5.806796 0.974210 1.533278 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2149,1.5481,-1.7845;-1.0694,1.62,-1.3244;-.1484,.6016,-2.0156;-1.2578,1.3611,1.4558;-.5367,-1.865,2.7368;.4973,-1.55,-1.3031;1.4708,2.0021,.1324;1.7275,2.9257,.1114;1.4228,-2.0223,-.1276;2.1537,-1.387,.0237;.8602,1.8527,-.6513;.8606,-1.9677,.6649;-.4796,-1.4787,1.8615;-.4389,-.4907,1.9861;-.4924,1.1464,2.0154;.269,1.4952,1.5219;-.1727,-1.2243,-1.9822;-.0591,-1.7649,-2.7657;-2.4261,1.3011,-.0421;-2.5112,.3094,-.1243;-3.3134,1.6614,-.0806;3.2786,-.0434,.2327;2.7034,.7473,.2281;3.8617,.0541,-.5212;-2.3832,-1.3075,-.2462;-1.887,-1.5602,.5505;-1.7384,-1.4147,-.9686; 0.8219157 0.6630222 0.6041723 -19.14094 -19.13741 -19.13547 -19.13363 -19.12859 -19.12247 -19.12215 -19.12149 -19.11296 -1.04123 -1.03357 -1.02789 -1.02750 -1.02055 -1.01097 -1.00902 -1.00280 -0.99558 -0.55821 -0.55562 -0.55276 -0.55129 -0.54537 -0.53449 -0.53303 -0.53099 -0.52903 -0.45581 -0.44027 -0.42894 -0.41999 -0.40882 -0.39447 -0.39132 -0.38743 -0.36303 -0.33830 -0.33676 -0.33451 -0.33333 -0.32646 -0.32425 -0.32105 -0.32014 -0.31304 -0.00745 0.02263 0.03009 0.03347 0.04894 0.08557 0.08775 0.09548 0.09822 0.10097 0.11152 0.12477 0.13312 0.13818 0.14700 0.14849 0.15664 0.16353 0.16767 0.17268 0.18771 0.19838 0.20260 0.20749 0.20995 0.21792 0.22809 0.22935 0.23269 0.24117 0.24821 0.24911 0.25358 0.25973 0.26302 0.27011 0.27611 0.28251 0.28515 0.28926 0.29344 0.30101 0.30273 0.31396 0.32051 0.33216 0.35003 0.41384 0.42244 0.43811 0.44663 0.46212 0.47086 0.47744 0.49911 0.51854 0.52440 0.53884 0.54940 0.55920 0.56414 0.57430 0.57846 0.59365 0.59732 0.60179 0.61512 0.62473 0.64734 0.65779 0.66321 0.67331 0.92020 0.92745 0.93361 0.95681 0.96038 0.96710 0.97612 0.98830 0.99876 1.00973 1.01730 1.02970 1.04075 1.04622 1.04813 1.04954 1.06373 1.06839 1.07386 1.08648 1.08745 1.10127 1.10847 1.11305 1.11869 1.12854 1.17093 1.19659 1.22543 1.24758 1.26991 1.27293 1.27991 1.28961 1.30560 1.31763 1.33085 1.33729 1.35046 1.36609 1.37663 1.39767 1.41412 1.42252 1.44569 1.45549 1.46394 1.48866 1.50421 1.50826 1.51221 1.54048 1.55438 1.55625 1.57265 1.58542 1.60167 1.61575 1.64067 1.64529 1.68249 1.70262 1.72496 1.73178 1.74999 1.76040 1.78702 1.79584 1.79995 1.81895 1.82900 1.84485 2.01638 2.03049 2.03525 2.04209 2.04634 2.18974 2.20825 2.23994 2.25281 2.27320 2.28907 2.29467 2.30582 2.35192 2.40519 2.41669 2.42982 2.46022 2.50538 2.52317 2.53535 2.54447 2.57172 2.65080 2.65902 2.67192 2.68490 2.70004 2.71406 2.74750 2.77882 2.79683 2.80527 2.83473 2.85228 2.90294 3.05416 3.06326 3.07075 3.08056 3.09444 3.11314 3.11419 3.12828 3.13109 3.13750 3.14848 3.15151 3.16415 3.17521 3.19248 3.20508 3.21506 3.23466 3.29310 3.30324 3.30918 3.31288 3.32414 3.33800 3.35085 3.36161 3.38028 3.64170 3.65192 3.66928 3.67996 3.72069 3.75584 3.77342 3.77698 3.79181 3.89121 3.89730 3.90223 3.91298 3.92901 3.93142 3.93755 3.94739 3.95782 4.98554 5.00126 5.00380 5.00715 5.02088 5.02482 5.03310 5.04458 5.05545 5.38326 5.39258 5.39892 5.41081 5.41698 5.45404 5.46365 5.49603 5.51553 5.66487 5.67456 5.67823 5.68863 5.69310 5.70521 5.71270 5.73139 5.73836 49.87635 49.90786 49.91486 49.91832 49.92470 49.93254 49.93865 49.96022 49.97191 1-A. -0.0104 1.4310 -0.9453 1.7151 -56.8049 -57.9963 -58.1370 1.4412 -6.0168 -0.1006 0.8411 -0.3502 -0.4909 1.4412 -6.0168 -0.1006 -1.2280 31.8568 -4.1502 3.0920 43.4978 -20.4399 -0.3234 -45.2237 6.0972 5.4223 -1033.2355 -777.4947 -603.0318 -74.0508 -98.3256 59.0673 5.1953 -9.6303 -1.8154 -315.6060 -304.3735 -225.2715 -8.8296 -1.0602 14.3540 0 0 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1475,.4805,-.7488;1.6173,1.14,-1.2337;1.7894,-.3836,-1.0336;-.5262,2.2457,-.0593;-3.3604,.0422,.4791;.2123,-2.0686,-.6362;1.617,.9457,1.7882;2.2875,1.5206,2.1694;-.7285,-2.2462,.6771;-.2709,-2.0366,1.5169;1.9047,.7467,.8496;-1.4532,-1.5975,.6056;-2.4585,-.0814,.169;-1.9293,.6973,.4933;-.869,1.9603,.8075;-.0795,1.6874,1.309;.7144,-1.8196,-1.4683;1.0279,-2.6371,-1.8661;.1389,2.1443,-1.8331;-.4277,1.3941,-2.1679;.1391,2.83,-2.5071;.6269,-1.3641,2.9182;1.0646,-.5391,2.6222;1.2801,-1.8608,3.418;-1.2616,-.0272,-2.3992;-1.8712,-.1132,-1.6433;-.612,-.7442,-2.2715; 0.000000 0.975201 0.000000 0.977744 1.546222 0.000000 3.277159 2.682598 3.636555 0.000000 5.660084 5.377368 5.384263 3.630176 0.000000 3.202429 3.553280 2.341906 4.414926 4.296937 0.000000 2.633340 3.028143 3.124050 3.113942 5.225389 4.115478 0.000000 3.101236 3.489297 3.759482 3.661932 6.077959 5.006047 0.961970 0.000000 4.211867 4.540942 3.568791 4.556359 3.493201 1.625327 4.113913 5.050958 0.000000 4.161519 4.606709 3.671910 4.570342 3.865675 2.206935 3.540070 4.430022 0.979073 0.000000 1.638518 2.139453 2.199402 2.997054 5.324926 3.605231 1.001708 1.577169 3.990118 3.595198 0.000000 4.372390 4.506080 3.830871 4.008964 2.518285 2.130285 4.158490 5.114825 0.975245 1.556061 4.102515 0.000000 4.730015 4.480091 4.425203 3.033376 0.961700 3.424996 4.504047 5.393738 2.817297 3.228818 4.492919 1.870734 0.000000 4.267335 3.969488 4.162814 2.161388 1.573985 3.675999 3.783502 4.611788 3.184338 3.357483 3.850852 2.346396 0.995812 0.000000 3.702813 3.319758 3.993824 0.974807 3.161372 4.414260 2.858566 3.465762 4.210863 4.103236 3.027858 3.611126 2.665110 1.678728 0.000000 3.263566 3.105509 3.642821 1.543859 3.762980 4.239948 1.912574 2.524032 4.036591 3.734785 2.243469 3.629463 3.176176 2.251121 0.974312 0.000000 2.803892 3.103084 1.845727 4.477839 4.884945 1.003255 4.366539 5.183126 2.620531 3.151145 3.657226 3.008181 3.971075 4.143945 4.687647 4.543492 0.000000 3.495863 3.874691 2.520138 5.433356 5.651177 1.581464 5.151461 5.929461 3.115480 3.673220 4.426471 3.653249 4.777894 5.042870 5.646440 5.478089 0.961670 0.000000 2.824534 1.885085 3.123023 1.897152 4.691523 4.380205 4.090916 4.585397 5.131272 5.373140 3.502601 4.741631 3.963418 3.432718 2.832411 3.182707 4.021970 4.863370 0.000000 3.078992 2.262653 3.059828 2.276257 4.175521 3.840071 4.475864 5.118722 4.629969 5.037129 3.868453 4.206388 3.429633 3.134087 3.060790 3.506665 3.481616 4.296538 0.997968 0.000000 3.555982 2.581247 3.901492 2.603015 5.379201 5.244222 4.917774 5.310353 6.054733 6.328097 4.327213 5.641546 4.731309 4.222443 3.571962 3.989481 4.798810 5.575803 0.961485 1.580561 0.000000 4.377411 4.948632 4.234364 4.819262 4.881075 3.647201 2.755380 3.411681 2.763622 1.794966 3.219809 3.119228 4.326956 4.082086 4.212367 3.521362 4.410980 4.967003 5.926330 5.881180 6.874704 0.000000 3.684624 4.241796 3.730290 4.180471 4.950879 3.699080 1.790373 2.437838 3.148448 2.290793 2.345505 3.395071 4.317370 3.876139 3.644046 2.826833 4.300575 4.954608 5.282770 5.376810 6.206234 0.979633 0.000000 4.857627 5.545828 4.717918 5.676038 5.813141 4.197643 3.262804 3.742649 3.419889 2.459822 3.712909 3.930696 5.263000 5.039655 5.102353 4.345813 4.919159 5.346819 6.702017 6.686831 7.642766 0.960865 1.557707 0.000000 3.821458 3.317986 3.361641 3.344049 3.562961 3.073737 5.173791 5.988732 3.830406 4.511708 4.602120 3.395791 2.833985 3.055794 3.793123 4.253121 2.825539 3.512440 2.645265 1.664054 3.183955 5.799014 5.557738 6.607773 0.000000 4.159603 3.729315 3.720883 3.143645 2.597364 3.029670 5.006408 5.873740 3.352560 4.030808 4.605569 2.726753 1.905333 2.285907 3.363051 3.894699 3.102868 3.850267 3.028650 2.151925 3.667416 5.349016 5.195647 6.213003 0.974941 0.000000 3.381338 3.097937 2.725684 3.720376 3.967111 2.260014 4.930121 5.767048 3.311192 4.017325 4.277633 3.116629 3.131297 3.384939 4.106211 4.360865 1.887023 2.537022 3.016547 2.148768 3.659916 5.371413 5.177053 6.098980 0.975888 1.542235 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2808,1.4714,-1.7707;-1.115,1.5887,-1.2796;-.2664,.5242,-2.0126;-1.1099,1.4563,1.3998;-.4744,-1.8188,2.8307;.362,-1.6414,-1.3803;1.6007,2.0391,-.0179;1.8718,2.958,-.1051;1.3338,-2.064,-.148;2.0998,-1.4655,-.0314;.9397,1.8608,-.7492;.8134,-1.9853,.673;-.4571,-1.4563,1.9401;-.3569,-.4695,2.0289;-.3261,1.2056,1.9222;.4312,1.5473,1.4133;-.3348,-1.3202,-2.0267;-.2619,-1.8644,-2.8163;-2.4405,1.4067,.0484;-2.5715,.4187,-.0032;-3.3114,1.8141,.0577;3.2799,-.1339,.2057;2.7961,.7124,.109;4.0924,-.0484,-.3002;-2.4053,-1.2339,-.106;-1.8705,-1.5036,.6632;-1.8274,-1.3989,-.8749; 0.8085256 0.6561304 0.5917143 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 3.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -4.08555092e-03 5.63013249e-01 -3.71917468e-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 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 0.000788475 -0.000060527 0.000441581 -0.001169743 0.001887408 -0.001812003 -0.000557791 -0.002041619 -0.001296983 0.001790294 0.001429744 -0.002417969 -0.003356888 0.000238981 0.001146006 0.000186799 -0.001410480 -0.000025852 -0.003555798 -0.000387416 0.000873623 0.002307853 0.001922023 0.001675777 -0.000195184 -0.001158008 -0.000218445 -0.000228162 0.000041392 0.001775673 0.001472518 0.000370877 0.000017761 -0.002374600 0.001492137 0.000259605 0.001583113 -0.002731386 -0.002653899 -0.000684470 0.001397738 0.001029973 -0.001776122 -0.000281378 0.000589238 0.002790181 -0.000291757 0.001914749 0.000544141 0.002985794 -0.001278484 0.001220325 -0.002849815 -0.001498020 0.001479198 -0.000078994 0.003368550 -0.000895731 -0.000042890 -0.001929832 0.000254622 0.002595754 -0.002279965 -0.003684063 -0.001503147 -0.000300224 0.001755034 0.002568095 -0.000424180 0.003108960 -0.001848969 0.001896281 0.000030002 0.001220426 -0.001048806 -0.002281665 -0.001052235 0.002048639 0.001448701 -0.002411747 0.000147205 0.003684063 0.001696365 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.292166077422 -688.292167436163 -0.000001358741 -688.292167430174 0.000000005989 -688.292167458178 -0.000000028004 -688.292167458713 -0.000000000535 -688.292167458777 -0.000000000064 -688.292167458777 0.000000000001 -688.292167459 7 6.860734800823e+02 -2.855514105453e+03 8.675619899521e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT6080.800S Thu Sep 29 19:40:36 2022 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 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 -0.617630 0.332652 0.357142 0.340396 0.301491 0.416286 -0.778260 0.297372 -0.690449 0.408127 0.418473 0.349099 -0.779247 0.424093 -0.636961 0.352673 -0.784148 0.299412 -0.785514 0.414717 0.306796 -0.662740 0.396288 0.260630 -0.612694 0.338326 0.333671 -0.00000 -19.14117 -19.13776 -19.13570 -19.13393 -19.12786 -19.11843 -19.11837 -19.11764 -19.10956 -1.03685 -1.03036 -1.02513 -1.02414 -1.01669 -1.00586 -1.00440 -0.99898 -0.99248 -0.55762 -0.55468 -0.55141 -0.54992 -0.54408 -0.52983 -0.52841 -0.52699 -0.52396 -0.45139 -0.43719 -0.42409 -0.41590 -0.40591 -0.39194 -0.38740 -0.38160 -0.35971 -0.33776 -0.33554 -0.33293 -0.33187 -0.32469 -0.32146 -0.31650 -0.31582 -0.30968 -0.00566 0.02237 0.03048 0.03379 0.04836 0.08657 0.08907 0.09568 0.09781 0.10442 0.10825 0.12425 0.13553 0.14067 0.14958 0.15081 0.15995 0.16288 0.16694 0.17511 0.18455 0.19637 0.20374 0.20825 0.21438 0.22091 0.22838 0.23037 0.23481 0.24095 0.24566 0.24764 0.25550 0.26270 0.26450 0.26784 0.27602 0.28138 0.28434 0.28629 0.29082 0.29819 0.30101 0.30462 0.31382 0.32697 0.33881 0.40411 0.42408 0.43447 0.44563 0.45580 0.46899 0.47697 0.50206 0.52351 0.52667 0.53808 0.55356 0.56117 0.57076 0.57519 0.57894 0.58997 0.60029 0.60468 0.61823 0.62594 0.64958 0.65257 0.66366 0.66804 0.92385 0.93544 0.94323 0.95772 0.96324 0.96911 0.98198 0.98908 1.00213 1.01648 1.01861 1.02496 1.03954 1.04259 1.04574 1.05326 1.05766 1.06167 1.07272 1.07871 1.08677 1.09719 1.10640 1.10991 1.11645 1.12349 1.16676 1.21618 1.23767 1.24993 1.27542 1.27767 1.28902 1.29197 1.29960 1.32609 1.33476 1.33934 1.35570 1.36618 1.36789 1.39150 1.40656 1.41647 1.44310 1.45713 1.46261 1.48388 1.48889 1.49580 1.50427 1.53810 1.54905 1.55776 1.56640 1.59081 1.59697 1.61451 1.63191 1.64033 1.69177 1.70408 1.72273 1.73691 1.75215 1.76552 1.78682 1.79042 1.80498 1.81316 1.83024 1.84174 2.01806 2.02597 2.03181 2.03899 2.04254 2.17271 2.19731 2.23184 2.25813 2.27456 2.29835 2.31646 2.32296 2.33790 2.37530 2.38335 2.39481 2.42766 2.47704 2.49768 2.51500 2.52381 2.53159 2.62699 2.63801 2.64199 2.67202 2.68346 2.70955 2.72480 2.75285 2.76780 2.78831 2.83346 2.85262 2.88775 3.05538 3.06652 3.07321 3.08499 3.10109 3.11323 3.12005 3.12900 3.13609 3.14182 3.15069 3.15538 3.16280 3.16597 3.19590 3.20623 3.21523 3.22957 3.28966 3.30376 3.30510 3.31362 3.32268 3.33768 3.34823 3.35671 3.37340 3.65547 3.66891 3.68080 3.69254 3.72161 3.74493 3.76076 3.76445 3.77874 3.88731 3.89535 3.90155 3.91288 3.92453 3.92640 3.93260 3.94064 3.94662 4.97260 4.99822 5.00079 5.00696 5.01515 5.02037 5.03230 5.03798 5.06586 5.37912 5.38775 5.39621 5.40108 5.41674 5.44234 5.46080 5.48555 5.49974 5.64834 5.66066 5.66850 5.67099 5.67520 5.68465 5.70326 5.73170 5.73861 49.87083 49.90435 49.90970 49.91439 49.91946 49.92746 49.94025 49.95789 49.96348 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 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 -0.643543 0.335679 0.366794 0.339697 0.304332 0.409157 -0.753871 0.297461 -0.683855 0.396146 0.412618 0.346862 -0.763964 0.414611 -0.644998 0.352640 -0.774496 0.304724 -0.771462 0.404767 0.312779 -0.669518 0.383735 0.270983 -0.627622 0.341891 0.338455 -0.00000 2.17973629e-01 6.09658211e-01 -2.94778092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5540 1.5496 -0.7493 1.8082 -52.5097 -57.1618 -57.6462 1.4518 -4.9245 -0.1123 3.2629 -1.3892 -1.8736 1.4518 -4.9245 -0.1123 24.5891 34.1944 -0.7020 2.7177 45.6400 -15.8804 -4.0756 -46.4359 1.3616 0.7538 -924.1506 -794.3720 -583.5931 -78.4089 -79.3867 61.5965 0.5581 -7.9873 -0.1972 -308.1773 -315.8472 -223.8533 -2.0471 -3.9139 15.9376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2921675 2.277E-9 2.601E-5 0.8770231,0.0868911,-0.9639142,-1.8557128,3.5445825,-1.4703492 C01 [X(H18O9)] 0.6377651 0.2584851 0.180363 -0.000074455 0.000003494 -0.000083292 0.000058561 0.000021083 0.000033554 0.000035764 -0.000015357 0.000075029 -0.000008371 -0.000017284 -0.000000141 -0.000002488 -0.000006804 -0.000020784 0.000017325 0.000005140 -0.000038904 0.000037302 0.000033927 -0.000036973 -0.000003314 -0.000011485 0.000012535 -0.000037983 0.000012266 0.000019376 0.000033397 0.000021995 0.000027229 0.000001137 -0.000013154 0.000021051 0.000011709 -0.000033623 -0.000022628 -0.000003811 0.000012765 0.000028448 0.000012332 0.000022209 0.000002218 0.000031073 -0.000004964 -0.000016863 -0.000047284 -0.000012576 0.000021988 -0.000012516 -0.000030204 0.000008804 0.000007637 0.000004322 0.000004278 -0.000015187 -0.000002200 -0.000038910 -0.000016643 -0.000011717 -0.000002852 -0.000001047 0.000005441 0.000012497 -0.000023428 -0.000015100 0.000003534 -0.000007024 -0.000004826 -0.000011938 0.000008039 0.000000516 -0.000004678 0.000030004 -0.000024550 0.000036889 -0.000011323 0.000028720 0.000000005 -0.000019404 0.000031966 -0.000029473 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1475,.4805,-.7488;1.6173,1.14,-1.2337;1.7894,-.3836,-1.0336;-.5262,2.2457,-.0593;-3.3604,.0422,.4791;.2123,-2.0686,-.6362;1.617,.9457,1.7882;2.2875,1.5206,2.1694;-.7285,-2.2462,.6771;-.2709,-2.0366,1.5169;1.9047,.7467,.8496;-1.4532,-1.5975,.6056;-2.4585,-.0814,.169;-1.9293,.6973,.4933;-.869,1.9603,.8075;-.0795,1.6874,1.309;.7144,-1.8196,-1.4683;1.0279,-2.6371,-1.8661;.1389,2.1443,-1.8331;-.4277,1.3941,-2.1679;.1391,2.83,-2.5071;.6269,-1.3641,2.9182;1.0646,-.5391,2.6222;1.2801,-1.8608,3.418;-1.2616,-.0272,-2.3993;-1.8712,-.1132,-1.6433;-.612,-.7442,-2.2715; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF5 gas EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1475,.4805,-.7488;1.6173,1.14,-1.2337;1.7894,-.3836,-1.0336;-.5262,2.2457,-.0593;-3.3604,.0422,.4791;.2123,-2.0686,-.6362;1.617,.9457,1.7882;2.2875,1.5206,2.1694;-.7285,-2.2462,.6771;-.2709,-2.0366,1.5169;1.9047,.7467,.8496;-1.4532,-1.5975,.6056;-2.4585,-.0814,.169;-1.9293,.6973,.4933;-.869,1.9603,.8075;-.0795,1.6874,1.309;.7144,-1.8196,-1.4683;1.0279,-2.6371,-1.8661;.1389,2.1443,-1.8331;-.4277,1.3941,-2.1679;.1391,2.83,-2.5071;.6269,-1.3641,2.9182;1.0646,-.5391,2.6222;1.2801,-1.8608,3.418;-1.2616,-.0272,-2.3992;-1.8712,-.1132,-1.6433;-.612,-.7442,-2.2715; Optimization 9Agua-solo CONF5 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 7 7 9 9 10 12 13 13 14 15 17 17 19 19 20 22 22 25 25 2 3 11 19 17 15 19 13 9 17 8 11 16 23 10 12 22 13 14 26 15 16 18 27 20 21 25 23 24 26 27 0.9752 0.9777 1.6385 1.8851 1.8457 0.9748 1.8972 0.9617 1.6253 1.0033 0.962 1.0017 1.9126 1.7904 0.9791 0.9752 1.795 1.8707 0.9958 1.9053 1.6787 0.9743 0.9617 1.887 0.998 0.9615 1.6641 0.9796 0.9609 0.9749 0.9759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 3 1 1 15 8 8 8 11 11 16 6 6 10 9 5 5 5 12 12 14 4 4 14 7 3 3 3 6 6 18 2 2 2 4 4 20 10 10 23 20 20 26 13 17 1 1 1 2 3 4 7 7 7 7 7 7 9 9 9 12 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 3 11 11 19 17 19 11 16 23 16 23 23 10 12 12 13 12 14 26 14 26 26 14 16 16 15 6 18 27 18 27 27 4 20 21 20 21 21 23 24 24 26 27 27 25 25 104.6965 107.134 111.9299 160.8601 165.8066 159.8852 106.8505 119.0618 121.7432 95.5683 111.1219 99.477 113.5239 107.3491 105.5405 162.8398 122.1975 107.0291 126.7197 105.7972 92.4541 99.1501 106.0199 104.7606 113.4187 163.0072 106.8141 124.6737 93.8011 107.1721 98.2037 122.514 90.3493 98.7153 127.065 98.9061 128.12 107.5222 107.6474 123.5336 106.7803 106.3095 106.0099 104.4745 158.249 160.4378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 9 1 13 19 7 9 9 1 13 19 7 6 10 11 14 20 23 6 10 11 14 20 23 17 22 7 15 25 22 17 22 7 15 25 22 4 1 4 3 3 5 4 1 4 3 3 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.6181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9275 171.8223 171.2807 169.632 168.8988 183.8782 174.9206 177.5689 175.0597 171.6758 174.6284 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 11 2 11 2 2 2 3 3 3 1 1 1 1 1 1 19 19 15 15 15 8 8 11 11 16 16 10 10 10 12 12 12 8 11 23 6 6 12 12 6 10 9 9 9 5 5 12 12 26 26 5 12 14 4 14 3 6 18 2 2 4 4 21 21 20 27 20 26 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 13 13 13 15 15 17 17 17 19 19 19 19 19 19 25 25 25 25 2 2 3 3 7 7 7 7 7 7 19 19 19 17 17 17 15 15 19 19 19 22 22 22 22 22 22 17 17 17 17 17 17 16 16 16 22 22 22 22 12 12 13 13 13 15 15 15 15 15 15 26 26 26 16 16 27 27 27 25 25 25 25 25 25 26 26 27 27 19 19 17 17 8 16 23 8 16 23 4 20 21 6 18 27 14 16 2 20 21 10 24 10 24 10 24 3 18 27 3 18 27 15 15 15 23 24 23 24 13 13 5 14 26 4 16 4 16 4 16 25 25 25 7 7 25 25 25 26 27 26 27 26 27 13 13 17 17 62.0471 -56.9584 -49.6399 66.077 -95.3752 25.9625 126.279 152.1798 -86.4826 13.834 41.9474 -57.118 -176.9531 -59.4213 174.8413 40.3358 -40.0808 80.1356 -60.6261 38.2519 158.9376 -168.3887 -34.7386 -39.6589 93.9912 58.404 -167.9458 -32.3498 105.7231 -127.1072 82.1185 -139.8087 -12.6389 122.3888 9.5972 -102.9439 42.2188 -81.2733 -71.4453 165.0626 -26.9789 94.4137 -178.5403 -56.0058 44.2207 -123.2699 124.3628 102.3201 -10.0473 8.9619 -103.4055 155.2525 -70.5349 35.8983 -39.1215 76.0373 -49.8172 57.7895 174.2535 101.0458 -7.6036 10.5414 -98.108 -125.1232 126.2274 -44.6904 67.1684 55.0118 -57.0622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00034 0.00037 0.00047 0.00057 0.00064 0.00077 0.00108 0.00236 0.00263 0.00291 0.00340 0.00362 0.00405 0.00487 0.00575 0.00622 0.00626 0.00664 0.00692 0.00757 0.00826 0.00883 0.00960 0.01005 0.01071 0.01106 0.01185 0.01245 0.01314 0.01376 0.01419 0.01499 0.01538 0.01585 0.01616 0.01719 0.01780 0.01974 0.01992 0.02098 0.02183 0.02496 0.02525 0.02671 0.02752 0.02912 0.02959 0.03101 0.03309 0.03791 0.04396 0.05503 0.05809 0.05861 0.05903 0.06683 0.33904 0.34595 0.37556 0.38808 0.40697 0.43225 0.43960 0.45585 0.45852 0.46647 0.47200 0.47614 0.48785 0.54014 0.54109 0.54120 0.54182 0.54383 Angle between quadratic step and forces= 69.63 degrees. 1 2 3 0.00134672 0.00000335 0.00000000 0.00001142 0.00000194 0.00000194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1.84286 1.84767 3.09635 3.56229 3.48792 1.84212 3.58510 1.81735 3.07142 1.89588 1.81786 1.89295 3.61424 3.38331 1.85018 1.84295 3.39199 3.53517 1.88181 3.60056 3.17234 1.84118 1.81729 3.56596 1.88589 1.81694 3.14461 1.85124 1.81577 1.84237 1.84416 1.82730 1.86984 1.95354 2.80754 2.89387 2.79052 1.86489 2.07802 2.12482 1.66798 1.93944 1.73620 1.98137 1.87359 1.84203 2.84209 2.13275 1.86801 2.21168 1.84651 1.61363 1.73050 1.85040 1.82842 1.97953 2.84501 1.86426 2.17597 1.63714 1.87051 1.71398 2.13827 1.57689 1.72291 2.21770 1.72624 2.23612 1.87662 1.87880 2.15607 1.86367 1.85545 1.85022 1.82342 2.76197 2.80017 2.99530 2.98325 2.99887 2.98941 2.96064 2.94784 3.20928 3.05294 3.09916 3.05537 2.99631 3.04784 1.08293 -0.99411 -0.86638 1.15326 -1.66461 0.45313 2.20398 2.65604 -1.50941 0.24145 0.73212 -0.99690 -3.08841 -1.03710 3.05156 0.70399 -0.69954 1.39863 -1.05813 0.66762 2.77398 -2.93894 -0.60630 -0.69218 1.64046 1.01934 -2.93121 -0.56461 1.84522 -2.21844 1.43324 -2.44012 -0.22059 2.13609 0.16750 -1.79671 0.73686 -1.41849 -1.24696 2.88089 -0.47087 1.64783 -3.11612 -0.97748 0.77180 -2.15146 2.17054 1.78582 -0.17536 0.15641 -1.80477 2.70967 -1.23107 0.62654 -0.68280 1.32710 -0.86947 1.00862 3.04130 1.76358 -0.13271 0.18398 -1.71231 -2.18381 2.20308 -0.77999 1.17231 0.96014 -0.99592 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00006 0.00036 0.00178 0.00070 0.00005 -0.00100 -0.00002 0.00118 -0.00021 -0.00003 -0.00012 0.00211 0.00021 0.00014 -0.00013 -0.00137 0.00162 0.00006 -0.00172 -0.00079 -0.00013 -0.00001 0.00214 0.00005 -0.00003 -0.00089 0.00002 0.00003 0.00007 -0.00016 0.00061 0.00071 -0.00073 -0.00140 0.00116 0.00233 0.00038 0.00212 -0.00017 0.00032 -0.00010 -0.00247 -0.00058 0.00001 0.00009 -0.00101 0.00178 0.00033 -0.00198 0.00017 -0.00025 -0.00018 -0.00000 0.00029 0.00094 -0.00188 -0.00000 -0.00121 0.00028 0.00003 -0.00023 0.00126 -0.00116 0.00089 0.00182 -0.00027 -0.00143 0.00028 -0.00010 -0.00213 -0.00025 -0.00016 0.00020 0.00033 0.00165 -0.00111 -0.00036 0.00114 -0.00026 -0.00084 -0.00031 0.00113 -0.00054 0.00160 -0.00102 -0.00041 -0.00052 0.00067 -0.00193 -0.00173 0.00673 0.00757 -0.00070 0.00191 -0.00078 -0.00132 0.00130 -0.00140 -0.00002 0.00042 -0.00194 -0.00698 -0.00597 -0.00714 0.00466 0.00587 -0.00595 -0.00524 -0.00604 -0.00017 -0.00313 -0.00002 -0.00298 -0.00043 -0.00338 0.00172 -0.00003 0.00149 0.00142 -0.00033 0.00119 -0.00340 -0.00477 -0.00432 -0.00031 0.00186 -0.00074 0.00142 -0.00657 -0.00720 0.00390 0.00582 0.00558 0.00151 0.00094 -0.00136 -0.00194 -0.00092 -0.00149 -0.00128 -0.00048 -0.00037 0.00601 0.00665 0.00009 0.00011 0.00056 -0.00038 -0.00067 0.00077 0.00048 0.00279 0.00250 -0.00009 0.00021 0.00130 0.00126 -0.00015 -0.00006 0.00035 0.00178 0.00070 0.00005 -0.00100 -0.00002 0.00117 -0.00021 -0.00003 -0.00013 0.00211 0.00020 0.00014 -0.00013 -0.00137 0.00162 0.00006 -0.00171 -0.00079 -0.00013 -0.00001 0.00214 0.00006 -0.00003 -0.00089 0.00002 0.00003 0.00007 -0.00016 0.00061 0.00071 -0.00073 -0.00140 0.00115 0.00233 0.00038 0.00212 -0.00017 0.00032 -0.00010 -0.00247 -0.00058 0.00001 0.00009 -0.00102 0.00178 0.00032 -0.00198 0.00017 -0.00025 -0.00017 -0.00001 0.00030 0.00093 -0.00188 0.00000 -0.00121 0.00028 0.00003 -0.00023 0.00126 -0.00116 0.00089 0.00182 -0.00028 -0.00143 0.00028 -0.00010 -0.00213 -0.00025 -0.00016 0.00020 0.00033 0.00165 -0.00111 -0.00036 0.00114 -0.00026 -0.00085 -0.00031 0.00113 -0.00053 0.00161 -0.00101 -0.00041 -0.00052 0.00067 -0.00193 -0.00173 0.00674 0.00757 -0.00070 0.00192 -0.00078 -0.00132 0.00130 -0.00140 -0.00002 0.00042 -0.00195 -0.00698 -0.00597 -0.00714 0.00466 0.00586 -0.00595 -0.00524 -0.00604 -0.00017 -0.00313 -0.00002 -0.00298 -0.00043 -0.00339 0.00172 -0.00003 0.00149 0.00142 -0.00032 0.00119 -0.00340 -0.00477 -0.00431 -0.00031 0.00186 -0.00074 0.00142 -0.00657 -0.00720 0.00390 0.00582 0.00558 0.00151 0.00094 -0.00136 -0.00194 -0.00092 -0.00149 -0.00128 -0.00048 -0.00037 0.00601 0.00665 0.00009 0.00011 0.00056 -0.00038 -0.00067 0.00077 0.00048 0.00279 0.00250 -0.00009 0.00021 0.00129 0.00126 1.84272 1.84761 3.09671 3.56407 3.48862 1.84217 3.58410 1.81733 3.07260 1.89567 1.81783 1.89283 3.61635 3.38352 1.85032 1.84281 3.39063 3.53679 1.88187 3.59884 3.17154 1.84105 1.81728 3.56810 1.88594 1.81692 3.14371 1.85126 1.81580 1.84244 1.84401 1.82790 1.87055 1.95282 2.80614 2.89503 2.79285 1.86527 2.08014 2.12465 1.66830 1.93935 1.73373 1.98078 1.87360 1.84212 2.84107 2.13453 1.86833 2.20970 1.84668 1.61337 1.73032 1.85039 1.82872 1.98046 2.84313 1.86426 2.17476 1.63742 1.87053 1.71375 2.13953 1.57573 1.72380 2.21952 1.72596 2.23469 1.87689 1.87870 2.15394 1.86342 1.85529 1.85042 1.82376 2.76361 2.79906 2.99494 2.98439 2.99860 2.98857 2.96033 2.94897 3.20875 3.05455 3.09815 3.05496 2.99578 3.04851 1.08100 -0.99585 -0.85964 1.16083 -1.66531 0.45505 2.20320 2.65472 -1.50811 0.24005 0.73210 -0.99648 -3.09036 -1.04408 3.04559 0.69686 -0.69489 1.40449 -1.06408 0.66238 2.76794 -2.93911 -0.60943 -0.69220 1.63748 1.01891 -2.93459 -0.56289 1.84519 -2.21695 1.43466 -2.44045 -0.21940 2.13269 0.16273 -1.80102 0.73655 -1.41663 -1.24770 2.88231 -0.47744 1.64063 -3.11222 -0.97166 0.77738 -2.14995 2.17148 1.78446 -0.17730 0.15550 -1.80626 2.70839 -1.23155 0.62617 -0.67679 1.33375 -0.86939 1.00872 3.04186 1.76320 -0.13338 0.18476 -1.71183 -2.18102 2.20558 -0.78008 1.17252 0.96143 -0.99467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.005898 0.001347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.370455e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.6122810219 27 27 27 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) -0.0258130625 0.000000 0.975201 0.000000 0.977744 1.546222 0.000000 3.277159 2.682598 3.636555 0.000000 5.660084 5.377368 5.384263 3.630176 0.000000 3.202429 3.553280 2.341906 4.414926 4.296937 0.000000 2.633340 3.028143 3.124050 3.113942 5.225389 4.115478 0.000000 3.101236 3.489297 3.759482 3.661932 6.077959 5.006047 0.961970 0.000000 4.211867 4.540942 3.568791 4.556359 3.493201 1.625327 4.113913 5.050958 0.000000 4.161519 4.606709 3.671910 4.570342 3.865675 2.206935 3.540070 4.430022 0.979073 0.000000 1.638518 2.139453 2.199402 2.997054 5.324926 3.605231 1.001708 1.577169 3.990118 3.595198 0.000000 4.372390 4.506080 3.830871 4.008964 2.518285 2.130285 4.158490 5.114825 0.975245 1.556061 4.102515 0.000000 4.730015 4.480091 4.425203 3.033376 0.961700 3.424996 4.504047 5.393738 2.817297 3.228818 4.492919 1.870734 0.000000 4.267335 3.969488 4.162814 2.161388 1.573985 3.675999 3.783502 4.611788 3.184338 3.357483 3.850852 2.346396 0.995812 0.000000 3.702813 3.319758 3.993824 0.974807 3.161372 4.414260 2.858566 3.465762 4.210863 4.103236 3.027858 3.611126 2.665110 1.678728 0.000000 3.263566 3.105509 3.642821 1.543859 3.762980 4.239948 1.912574 2.524032 4.036591 3.734785 2.243469 3.629463 3.176176 2.251121 0.974312 0.000000 2.803892 3.103084 1.845727 4.477839 4.884945 1.003255 4.366539 5.183126 2.620531 3.151145 3.657226 3.008181 3.971075 4.143945 4.687647 4.543492 0.000000 3.495863 3.874691 2.520138 5.433356 5.651177 1.581464 5.151461 5.929461 3.115480 3.673220 4.426471 3.653249 4.777894 5.042870 5.646440 5.478089 0.961670 0.000000 2.824534 1.885085 3.123023 1.897152 4.691523 4.380205 4.090916 4.585397 5.131272 5.373140 3.502601 4.741631 3.963418 3.432718 2.832411 3.182707 4.021970 4.863370 0.000000 3.078992 2.262653 3.059828 2.276257 4.175521 3.840071 4.475864 5.118722 4.629969 5.037129 3.868453 4.206388 3.429633 3.134087 3.060790 3.506665 3.481616 4.296538 0.997968 0.000000 3.555982 2.581247 3.901492 2.603015 5.379201 5.244222 4.917774 5.310353 6.054733 6.328097 4.327213 5.641546 4.731309 4.222443 3.571962 3.989481 4.798810 5.575803 0.961485 1.580561 0.000000 4.377411 4.948632 4.234364 4.819262 4.881075 3.647201 2.755380 3.411681 2.763622 1.794966 3.219809 3.119228 4.326956 4.082086 4.212367 3.521362 4.410980 4.967003 5.926330 5.881180 6.874704 0.000000 3.684624 4.241796 3.730290 4.180471 4.950879 3.699080 1.790373 2.437838 3.148448 2.290793 2.345505 3.395071 4.317370 3.876139 3.644046 2.826833 4.300575 4.954608 5.282770 5.376810 6.206234 0.979633 0.000000 4.857627 5.545828 4.717918 5.676038 5.813141 4.197643 3.262804 3.742649 3.419889 2.459822 3.712909 3.930696 5.263000 5.039655 5.102353 4.345813 4.919159 5.346819 6.702017 6.686831 7.642766 0.960865 1.557707 0.000000 3.821458 3.317986 3.361641 3.344049 3.562961 3.073737 5.173791 5.988732 3.830406 4.511708 4.602120 3.395791 2.833985 3.055794 3.793123 4.253121 2.825539 3.512440 2.645265 1.664054 3.183955 5.799014 5.557738 6.607773 0.000000 4.159603 3.729315 3.720883 3.143645 2.597364 3.029670 5.006408 5.873740 3.352560 4.030808 4.605569 2.726753 1.905333 2.285907 3.363051 3.894699 3.102868 3.850267 3.028650 2.151925 3.667416 5.349016 5.195647 6.213003 0.974941 0.000000 3.381338 3.097937 2.725684 3.720376 3.967111 2.260014 4.930121 5.767048 3.311192 4.017325 4.277633 3.116629 3.131297 3.384939 4.106211 4.360865 1.887023 2.537022 3.016547 2.148768 3.659916 5.371413 5.177053 6.098980 0.975888 1.542235 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2808,1.4714,-1.7707;-1.115,1.5887,-1.2796;-.2664,.5242,-2.0126;-1.1099,1.4563,1.3998;-.4744,-1.8188,2.8307;.362,-1.6414,-1.3803;1.6007,2.0391,-.0179;1.8718,2.958,-.1051;1.3338,-2.064,-.148;2.0998,-1.4655,-.0314;.9397,1.8608,-.7492;.8134,-1.9853,.673;-.4571,-1.4563,1.9401;-.3569,-.4695,2.0289;-.3261,1.2056,1.9222;.4312,1.5473,1.4133;-.3348,-1.3202,-2.0267;-.2619,-1.8644,-2.8163;-2.4405,1.4067,.0484;-2.5715,.4187,-.0032;-3.3114,1.8141,.0577;3.2799,-.1339,.2057;2.7961,.7124,.109;4.0924,-.0484,-.3002;-2.4053,-1.2339,-.106;-1.8705,-1.5036,.6632;-1.8274,-1.3989,-.8749; 0.8085256 0.6561304 0.5917143 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= 306 RedAO= T EigKep= 3.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.292167458785 -688.292167459 1 6.860734868043e+02 -2.855514105645e+03 8.675619834226e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.94D+01 1.39D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.65D+00 1.87D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.50D-02 1.64D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.65D-05 1.17D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.57D-08 3.18D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.48D-11 6.15D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.96D-14 2.66D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 3.28D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.748 -0.197 79.916 0.494 0.026 76.581 94.827 -0.489 93.920 -0.003 -0.034 91.618 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4183.100S Thu Sep 29 19:49:23 2022 -19.14117 -19.13776 -19.13570 -19.13393 -19.12786 -19.11843 -19.11837 -19.11764 -19.10956 -1.03685 -1.03036 -1.02513 -1.02414 -1.01669 -1.00586 -1.00440 -0.99898 -0.99248 -0.55762 -0.55468 -0.55141 -0.54992 -0.54408 -0.52983 -0.52841 -0.52699 -0.52396 -0.45139 -0.43719 -0.42409 -0.41590 -0.40591 -0.39194 -0.38740 -0.38160 -0.35971 -0.33776 -0.33554 -0.33293 -0.33187 -0.32469 -0.32146 -0.31650 -0.31582 -0.30968 -0.00566 0.02237 0.03048 0.03379 0.04836 0.08657 0.08907 0.09568 0.09781 0.10442 0.10825 0.12425 0.13553 0.14067 0.14958 0.15081 0.15995 0.16288 0.16694 0.17511 0.18455 0.19637 0.20374 0.20825 0.21438 0.22091 0.22838 0.23037 0.23481 0.24095 0.24566 0.24764 0.25550 0.26270 0.26450 0.26784 0.27602 0.28138 0.28434 0.28629 0.29082 0.29819 0.30101 0.30462 0.31382 0.32697 0.33881 0.40411 0.42408 0.43447 0.44563 0.45580 0.46899 0.47697 0.50206 0.52351 0.52667 0.53808 0.55356 0.56117 0.57076 0.57519 0.57894 0.58997 0.60029 0.60468 0.61823 0.62594 0.64958 0.65257 0.66366 0.66804 0.92385 0.93544 0.94323 0.95772 0.96324 0.96911 0.98198 0.98908 1.00213 1.01648 1.01861 1.02496 1.03954 1.04259 1.04574 1.05326 1.05766 1.06167 1.07272 1.07871 1.08677 1.09719 1.10640 1.10991 1.11645 1.12349 1.16676 1.21618 1.23767 1.24993 1.27542 1.27767 1.28902 1.29197 1.29960 1.32609 1.33476 1.33934 1.35570 1.36618 1.36789 1.39150 1.40656 1.41647 1.44310 1.45713 1.46261 1.48388 1.48889 1.49580 1.50427 1.53810 1.54905 1.55776 1.56640 1.59081 1.59697 1.61451 1.63191 1.64033 1.69177 1.70408 1.72273 1.73691 1.75215 1.76552 1.78682 1.79042 1.80498 1.81316 1.83024 1.84174 2.01806 2.02597 2.03181 2.03899 2.04254 2.17271 2.19731 2.23183 2.25813 2.27456 2.29835 2.31646 2.32296 2.33790 2.37530 2.38335 2.39481 2.42766 2.47704 2.49768 2.51500 2.52381 2.53159 2.62699 2.63801 2.64199 2.67202 2.68346 2.70955 2.72480 2.75285 2.76780 2.78831 2.83346 2.85262 2.88775 3.05538 3.06652 3.07321 3.08499 3.10109 3.11323 3.12005 3.12900 3.13609 3.14182 3.15069 3.15538 3.16280 3.16597 3.19590 3.20623 3.21523 3.22957 3.28966 3.30376 3.30510 3.31362 3.32268 3.33768 3.34823 3.35671 3.37340 3.65547 3.66891 3.68080 3.69254 3.72161 3.74493 3.76076 3.76445 3.77874 3.88731 3.89535 3.90155 3.91288 3.92453 3.92640 3.93260 3.94064 3.94662 4.97260 4.99822 5.00079 5.00696 5.01515 5.02037 5.03230 5.03798 5.06586 5.37912 5.38775 5.39621 5.40108 5.41674 5.44234 5.46080 5.48555 5.49974 5.64834 5.66066 5.66850 5.67099 5.67520 5.68465 5.70326 5.73170 5.73861 49.87083 49.90435 49.90970 49.91439 49.91946 49.92746 49.94025 49.95789 49.96348 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 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 -0.643543 0.335679 0.366794 0.339697 0.304332 0.409157 -0.753871 0.297461 -0.683856 0.396146 0.412618 0.346862 -0.763964 0.414611 -0.644998 0.352640 -0.774496 0.304724 -0.771462 0.404767 0.312779 -0.669519 0.383735 0.270983 -0.627623 0.341891 0.338455 -0.00000 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 0.058930 -0.043792 0.059153 -0.045020 0.047338 -0.060615 -0.053915 -0.014800 0.052723 -0.00000 2.17973811e-01 6.09658345e-01 -2.94778470e-01 8.27483076e+01 -1.96590903e-01 7.99161657e+01 4.94324297e-01 2.62743656e-02 7.65810582e+01 -3.5110 -0.0008 0.0006 0.0009 1.9543 3.8364 47.8684 64.7519 73.0811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.8680 64.7514 73.0806 74.9246 79.3411 82.7265 84.4715 121.4232 175.6975 178.9019 179.7622 185.0152 196.9802 210.8797 222.8089 224.5644 232.1067 248.4236 295.3080 301.6161 309.6001 319.5673 331.2796 339.5785 343.0243 354.4150 432.7002 468.5219 493.8404 503.5454 517.2419 538.1111 582.6860 619.7050 633.0061 660.1323 692.7096 698.7370 717.8938 760.7279 784.6033 806.8738 841.2749 902.3455 1011.9502 1064.3072 1093.7422 1123.2721 1639.5165 1644.3829 1647.7600 1657.0691 1671.3128 1698.0656 1703.6281 1716.3186 1738.1341 3059.7071 3114.4587 3161.9424 3224.5599 3506.8013 3558.9269 3567.5560 3602.0574 3611.0294 3618.0745 3634.3543 3659.0605 3669.9542 3876.5846 3880.0313 3881.0050 3883.2359 3893.0685 4.8858 5.6404 5.9749 7.0815 6.5840 6.3790 6.6003 7.8604 5.2266 4.8228 5.4221 4.8166 5.5661 1.3924 3.2352 4.8185 5.2827 5.8364 5.6655 1.4335 3.7160 1.8600 2.3982 2.2360 1.2069 1.1628 1.0589 1.0670 1.0512 1.0745 1.0627 1.0306 1.0581 1.0503 1.0436 1.0538 1.0418 1.0384 1.0385 1.0655 1.0799 1.0871 1.0602 1.0811 1.0418 1.0433 1.0366 1.0412 1.0739 1.0746 1.0732 1.0725 1.0698 1.0699 1.0698 1.0676 1.0617 1.0698 1.0689 1.0683 1.0672 1.0623 1.0552 1.0561 1.0504 1.0592 1.0705 1.0664 1.0792 1.0819 1.0658 1.0658 1.0662 1.0662 1.0686 0.0066 0.0139 0.0188 0.0234 0.0244 0.0257 0.0277 0.0683 0.0951 0.0909 0.1032 0.0971 0.1272 0.0365 0.0946 0.1432 0.1677 0.2122 0.2911 0.0768 0.2099 0.1119 0.1551 0.1519 0.0837 0.0861 0.1168 0.1380 0.1510 0.1605 0.1675 0.1758 0.2117 0.2376 0.2464 0.2706 0.2945 0.2987 0.3153 0.3633 0.3917 0.4170 0.4421 0.5187 0.6286 0.6963 0.7306 0.7740 1.7008 1.7120 1.7168 1.7352 1.7607 1.8176 1.8294 1.8529 1.8899 5.9006 6.1088 6.2930 6.5376 7.6971 7.8748 7.9196 8.0296 8.1372 8.2563 8.2989 8.5128 8.5850 9.4368 9.4538 9.4619 9.4730 9.5422 3.5754 2.0827 0.9976 0.5043 1.8734 1.8411 2.9383 0.5502 3.2322 0.5564 0.1948 4.1019 1.5309 83.9108 15.5821 41.0926 35.7732 30.4949 0.7280 31.0358 42.9400 78.2449 4.9397 2.7883 5.4148 123.4873 47.0105 31.8912 10.8365 102.2372 95.2455 16.4216 29.7843 20.4248 12.9062 15.8830 84.3497 4.9920 44.4939 146.7701 569.7928 386.3242 368.4695 23.0618 67.3071 24.0437 16.7758 252.6555 143.0106 104.9777 101.6335 29.5529 24.1104 23.5340 41.8723 45.0007 41.2264 303.5872 2128.0572 231.3420 1642.5403 686.3237 365.6684 507.8259 214.8674 421.0043 258.8745 288.1122 779.0257 1055.8145 64.5863 59.6339 61.6121 57.5198 73.7984 -0.08 0.02 -0.08 -0.05 0.01 -0.02 -0.09 0.01 -0.07 0.13 -0.04 -0.02 0.08 -0.05 -0.03 -0.03 0.03 -0.06 0.01 0.05 -0.19 0.00 0.05 -0.22 -0.00 0.01 -0.08 -0.03 0.02 0.01 -0.01 0.03 -0.15 -0.02 -0.07 -0.08 0.04 -0.06 -0.03 0.11 -0.07 -0.06 0.16 -0.06 -0.08 0.13 -0.04 -0.11 -0.06 0.02 -0.03 -0.08 0.01 -0.04 0.04 0.00 0.08 0.02 0.00 0.07 0.05 0.01 0.15 -0.11 0.03 0.36 -0.06 0.03 0.15 0.10 0.00 0.69 -0.01 0.00 0.03 0.00 -0.02 0.02 -0.03 0.01 0.02 -0.06 0.12 -0.09 -0.04 0.10 -0.05 0.00 0.10 0.00 0.10 -0.13 -0.04 -0.27 -0.14 0.10 0.08 0.06 0.20 -0.01 0.06 -0.13 -0.03 0.08 -0.03 0.02 -0.04 0.21 -0.02 0.02 0.22 -0.04 0.13 -0.12 -0.01 -0.11 0.20 -0.18 -0.18 0.08 -0.07 -0.19 0.04 0.11 -0.20 -0.09 0.10 -0.19 -0.09 0.14 0.09 0.15 0.18 0.08 0.16 0.04 0.04 0.03 0.01 0.04 -0.00 0.05 0.06 0.11 -0.03 0.07 -0.13 -0.03 0.07 -0.16 -0.13 -0.02 -0.30 -0.03 0.04 -0.05 -0.12 -0.03 -0.01 0.04 0.07 0.00 -0.13 0.18 0.05 -0.12 0.11 0.08 -0.07 0.19 0.02 -0.03 0.06 -0.08 0.02 0.18 0.10 0.07 0.12 -0.01 0.09 -0.09 -0.09 0.20 -0.12 -0.08 -0.10 -0.08 0.05 -0.04 -0.15 0.06 -0.00 0.04 -0.04 -0.09 -0.02 0.05 0.02 0.13 0.08 0.01 0.14 0.02 -0.01 0.13 -0.08 -0.01 0.09 -0.11 0.15 0.21 -0.05 0.19 0.26 -0.08 -0.14 -0.15 0.05 -0.04 -0.16 0.02 -0.18 -0.24 0.09 -0.02 -0.19 0.02 -0.00 -0.19 -0.04 -0.00 -0.23 0.03 0.12 -0.15 -0.03 0.14 -0.08 -0.02 0.15 -0.05 -0.03 -0.07 0.01 0.05 -0.06 0.04 0.06 -0.12 0.01 0.03 -0.02 -0.02 -0.11 -0.07 -0.03 -0.06 -0.03 0.16 0.05 0.13 -0.20 -0.07 0.08 -0.18 -0.02 0.08 0.28 0.01 0.15 0.18 0.06 0.07 -0.15 -0.02 0.08 0.22 0.02 -0.10 -0.03 -0.06 -0.10 -0.02 -0.06 -0.03 -0.04 -0.11 -0.00 -0.11 -0.12 -0.10 0.04 0.08 -0.06 0.01 0.10 -0.12 -0.03 0.00 -0.15 -0.02 0.00 -0.11 -0.01 0.03 0.39 0.01 0.09 0.31 -0.04 0.01 0.28 -0.04 -0.09 -0.18 -0.04 0.01 -0.18 -0.04 0.01 -0.15 -0.02 0.02 -0.21 -0.06 -0.05 -0.19 -0.01 -0.02 -0.20 -0.08 0.00 -0.09 0.08 0.17 -0.01 -0.02 -0.12 0.17 -0.07 0.01 -0.16 -0.20 -0.06 -0.15 -0.21 -0.07 0.15 -0.11 0.02 0.16 -0.12 0.03 -0.19 -0.17 -0.05 0.11 -0.05 -0.01 0.04 0.03 -0.10 -0.00 0.03 -0.03 -0.06 0.03 0.10 -0.09 -0.02 0.02 0.18 -0.06 0.00 0.17 -0.07 0.00 -0.10 0.20 0.14 -0.05 0.20 0.06 -0.11 0.17 0.15 0.08 -0.04 0.04 -0.04 -0.11 -0.01 0.05 0.04 0.02 0.10 0.23 -0.10 0.07 0.17 -0.10 0.10 0.18 -0.09 -0.03 -0.12 0.01 0.01 -0.16 0.08 -0.03 -0.10 -0.07 0.14 0.05 0.18 -0.29 0.03 -0.02 -0.00 -0.02 -0.10 0.00 0.00 -0.06 -0.05 0.01 -0.12 -0.12 0.18 0.07 -0.10 0.15 0.07 -0.01 -0.07 -0.03 -0.15 0.19 0.05 -0.22 0.10 0.01 -0.09 0.08 0.09 0.15 0.08 0.18 0.13 0.02 0.11 0.04 -0.11 -0.19 0.16 -0.14 -0.16 0.14 -0.10 0.22 0.10 -0.09 0.06 0.15 -0.07 0.23 0.02 0.05 -0.03 0.04 0.06 -0.05 -0.03 -0.02 -0.12 0.02 -0.07 -0.20 0.02 -0.06 -0.19 0.01 -0.08 -0.21 0.00 -0.09 0.26 -0.01 -0.07 0.22 0.02 -0.10 0.28 0.05 0.08 -0.09 -0.10 0.11 -0.21 0.06 -0.14 0.07 0.15 0.20 -0.01 0.17 0.19 -0.13 0.13 -0.19 0.01 0.06 -0.10 -0.01 0.09 0.13 0.06 0.06 -0.12 -0.04 -0.06 0.08 -0.22 0.02 0.07 -0.24 0.07 0.08 -0.12 0.07 0.16 -0.06 0.04 -0.09 0.11 0.07 0.02 0.04 -0.13 -0.02 0.12 -0.16 -0.01 0.03 -0.11 0.02 0.12 -0.05 0.02 -0.03 0.02 0.07 -0.01 0.02 0.02 0.09 -0.17 -0.01 -0.11 -0.15 0.02 -0.11 -0.13 0.00 -0.09 -0.01 -0.15 0.23 -0.05 -0.09 0.14 -0.04 -0.12 0.12 -0.04 -0.05 -0.15 -0.00 -0.05 0.23 -0.02 -0.07 -0.13 0.13 0.09 -0.01 0.06 0.10 -0.06 -0.13 0.13 0.01 -0.13 0.13 0.02 0.08 0.01 0.06 -0.10 0.03 0.04 0.02 -0.12 0.20 -0.00 -0.11 0.09 -0.03 -0.13 -0.21 -0.02 -0.07 -0.15 0.03 -0.11 -0.20 0.07 -0.14 -0.18 -0.22 0.13 -0.00 -0.09 0.12 0.01 -0.26 0.05 -0.01 -0.02 0.01 -0.01 0.07 0.06 -0.01 -0.03 -0.10 -0.05 0.24 0.16 0.01 0.20 0.08 0.00 0.18 0.09 -0.02 0.05 -0.17 0.09 0.01 -0.13 0.02 0.05 -0.19 0.11 0.17 0.00 -0.02 0.17 0.10 -0.08 0.06 0.12 0.08 -0.18 -0.15 0.10 -0.21 -0.14 0.13 -0.08 0.10 0.04 -0.07 0.08 0.06 -0.15 -0.19 0.05 -0.10 0.11 0.03 0.09 0.08 -0.09 0.13 0.09 -0.13 0.22 -0.05 -0.13 0.18 -0.06 -0.21 0.12 0.16 0.01 0.25 0.25 -0.04 -0.01 0.03 -0.06 -0.07 0.04 -0.00 0.01 0.08 -0.10 -0.10 0.02 -0.01 -0.15 0.00 0.02 -0.19 0.02 -0.15 -0.09 -0.03 0.05 -0.04 0.03 0.03 -0.10 -0.02 0.04 0.11 -0.04 -0.15 0.12 0.03 -0.17 0.08 -0.07 -0.05 -0.17 -0.10 -0.13 0.42 0.02 -0.02 -0.03 0.03 0.16 0.03 0.04 0.01 0.05 0.03 0.01 -0.13 0.09 0.09 -0.09 0.04 0.05 0.10 0.02 -0.04 -0.11 0.14 0.10 0.23 -0.00 -0.03 0.06 0.02 -0.07 -0.17 -0.04 -0.08 -0.16 0.02 -0.02 -0.01 0.01 0.10 0.01 -0.04 0.14 -0.00 -0.00 0.22 -0.03 0.01 0.06 0.01 0.02 0.45 -0.03 -0.05 0.00 0.00 -0.03 0.04 -0.09 -0.10 -0.10 -0.05 0.00 -0.17 -0.11 -0.08 -0.16 0.02 0.07 -0.14 0.15 -0.13 -0.11 0.14 -0.07 -0.15 0.13 -0.15 -0.05 -0.15 -0.00 -0.12 -0.28 0.04 -0.04 0.09 0.05 -0.11 0.03 0.00 -0.03 0.02 0.00 -0.06 0.07 -0.03 -0.08 0.04 -0.00 -0.05 0.08 -0.05 -0.06 0.05 -0.05 -0.10 -0.18 0.02 -0.05 -0.16 0.03 -0.06 -0.17 -0.01 -0.08 -0.14 -0.00 -0.02 0.13 0.12 -0.11 0.17 0.21 -0.17 0.00 0.01 0.19 -0.01 0.01 0.21 0.01 0.02 0.33 -0.02 0.02 -0.02 -0.00 0.03 -0.01 0.05 0.05 0.09 -0.01 -0.02 0.28 0.11 0.04 0.23 -0.12 -0.04 0.21 0.04 -0.13 0.08 0.04 -0.08 0.07 0.02 -0.15 0.12 -0.06 0.04 0.17 0.11 -0.18 0.04 0.07 0.11 0.08 0.13 -0.06 -0.20 0.18 -0.09 -0.37 0.05 0.10 -0.06 0.03 0.14 -0.07 0.03 -0.12 -0.10 0.08 0.02 -0.04 0.05 -0.11 0.07 -0.02 -0.13 0.15 -0.09 0.05 0.22 -0.08 0.02 0.21 0.06 0.13 0.08 0.12 0.22 0.03 -0.03 0.03 -0.08 -0.06 0.04 -0.06 -0.01 0.07 -0.24 -0.16 0.00 -0.05 -0.09 0.05 -0.15 0.03 -0.02 0.26 -0.07 -0.01 -0.06 -0.12 -0.05 -0.04 -0.01 0.02 -0.02 -0.04 0.02 0.12 -0.02 0.01 0.16 -0.05 0.03 0.10 -0.07 -0.04 -0.17 -0.23 0.06 -0.15 -0.01 0.04 0.14 0.01 -0.12 -0.02 0.05 -0.14 -0.02 0.04 0.12 -0.03 0.03 0.15 -0.05 -0.04 -0.08 0.00 0.06 0.08 -0.02 -0.10 0.06 -0.14 -0.10 0.07 -0.13 -0.10 -0.03 -0.11 -0.06 -0.04 -0.05 -0.10 -0.01 0.20 -0.21 -0.06 0.23 0.19 -0.11 0.01 0.26 -0.14 -0.01 0.16 -0.16 0.03 -0.16 -0.01 -0.03 -0.13 0.01 -0.06 -0.06 -0.01 0.13 0.26 0.09 -0.00 0.23 0.07 0.01 0.27 0.08 -0.00 0.02 -0.01 -0.02 0.02 0.01 -0.04 0.02 -0.02 -0.00 0.02 -0.01 -0.03 -0.04 0.05 0.09 -0.01 0.00 0.01 -0.03 -0.03 0.04 -0.12 0.01 0.11 0.01 -0.01 -0.02 0.07 -0.07 -0.11 -0.00 -0.03 0.01 0.08 0.04 0.02 -0.02 0.02 0.08 -0.01 0.02 0.05 0.03 -0.00 -0.04 0.03 -0.04 -0.07 -0.02 0.01 0.02 -0.03 0.03 0.01 -0.02 0.00 0.02 -0.01 0.00 -0.01 -0.03 -0.01 0.07 -0.00 0.00 -0.08 0.08 0.04 -0.09 0.49 0.22 0.76 -0.00 -0.00 -0.06 -0.03 -0.01 -0.04 0.03 0.02 -0.04 -0.10 -0.01 0.09 -0.08 -0.07 0.15 -0.06 0.00 0.05 -0.07 -0.05 -0.02 0.16 -0.07 -0.15 -0.02 0.00 0.00 -0.00 0.07 -0.06 -0.06 0.08 -0.12 -0.14 -0.03 0.12 -0.05 -0.15 0.04 -0.05 0.02 -0.01 -0.14 0.15 0.11 0.06 0.01 -0.12 -0.01 0.02 -0.06 -0.11 -0.07 0.03 -0.08 -0.04 0.08 0.05 0.02 -0.06 0.19 0.08 -0.10 0.14 -0.00 -0.06 0.08 -0.00 -0.00 0.18 0.07 -0.16 0.09 -0.00 -0.04 0.15 0.01 -0.11 0.42 0.12 0.51 -0.03 0.02 0.08 0.02 0.01 0.04 -0.11 -0.04 0.04 -0.07 0.00 0.13 -0.04 -0.03 0.19 -0.07 0.02 0.07 -0.08 -0.02 -0.25 0.15 0.15 0.29 0.01 -0.02 -0.11 -0.03 -0.08 -0.01 0.02 -0.10 -0.03 0.08 -0.09 -0.07 0.03 -0.03 -0.03 -0.07 -0.07 0.01 0.09 -0.15 -0.07 0.04 0.01 0.23 -0.02 0.02 0.07 -0.12 0.04 -0.16 -0.07 0.03 -0.10 0.01 0.02 -0.08 0.04 0.10 -0.13 0.24 0.00 0.04 0.08 0.02 -0.00 0.32 0.16 0.11 0.01 0.09 0.04 -0.12 0.03 0.06 -0.20 0.11 -0.30 -0.15 0.00 -0.09 -0.23 -0.06 -0.06 -0.10 -0.02 -0.06 0.02 -0.22 0.00 0.02 -0.12 -0.03 -0.01 -0.25 0.11 -0.01 -0.00 0.04 -0.16 0.02 0.05 -0.10 0.08 0.03 -0.09 0.12 -0.05 -0.17 0.13 -0.17 -0.10 -0.15 -0.07 -0.07 -0.20 -0.02 -0.07 -0.03 -0.04 -0.08 -0.17 -0.05 -0.05 -0.01 0.04 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.02 0.07 0.01 -0.13 0.23 0.12 -0.23 0.36 0.02 0.01 -0.04 -0.02 0.05 -0.05 -0.03 -0.01 -0.08 -0.05 0.22 0.03 0.07 0.12 -0.02 0.12 -0.03 0.04 -0.32 0.14 0.03 -0.10 0.10 0.01 -0.07 0.19 0.11 -0.08 0.14 0.07 0.02 0.12 0.10 -0.01 0.07 0.09 -0.03 -0.00 0.00 0.06 0.03 -0.03 -0.08 -0.14 -0.07 -0.06 0.11 -0.25 -0.06 0.21 -0.27 -0.02 -0.12 -0.18 0.11 -0.14 -0.15 0.06 0.07 -0.15 -0.06 -0.14 -0.06 0.09 0.03 0.02 -0.06 0.01 0.02 -0.02 0.00 -0.02 0.04 0.01 -0.09 0.01 -0.09 0.00 -0.06 -0.13 0.01 -0.07 -0.09 -0.01 0.02 -0.04 -0.01 0.01 -0.12 -0.06 0.05 -0.01 0.36 0.01 -0.16 0.27 -0.07 -0.04 0.45 -0.03 0.05 -0.01 -0.00 0.09 0.01 -0.03 -0.00 0.01 -0.04 -0.02 0.01 0.02 -0.01 0.11 0.00 -0.08 -0.01 0.09 0.00 0.35 -0.05 0.03 -0.21 -0.06 -0.03 0.00 0.04 -0.04 -0.02 0.04 -0.01 -0.04 0.01 -0.05 0.02 0.04 -0.04 -0.01 0.04 -0.03 -0.03 0.03 -0.04 -0.04 0.05 -0.03 -0.25 -0.08 -0.09 -0.26 -0.11 0.00 0.27 -0.10 0.01 0.21 -0.13 -0.04 -0.02 0.03 0.09 0.08 -0.03 0.06 0.24 0.04 0.12 0.25 0.10 0.02 0.17 -0.04 0.01 0.01 -0.01 -0.00 0.00 0.02 0.07 0.07 0.08 0.10 -0.26 0.01 0.09 -0.34 -0.02 0.08 -0.21 -0.01 -0.04 -0.02 -0.01 -0.07 0.15 -0.13 -0.11 -0.06 0.13 0.06 -0.11 -0.12 -0.46 0.07 -0.00 -0.07 0.02 0.01 0.03 0.01 0.02 0.09 -0.02 -0.07 0.04 0.01 0.03 0.02 0.03 0.02 0.00 -0.01 0.05 0.09 -0.07 0.07 0.04 0.05 0.00 0.05 0.05 0.03 -0.01 -0.06 0.02 0.05 -0.02 0.13 -0.06 -0.00 -0.00 0.28 0.30 -0.18 0.01 0.06 -0.05 0.00 0.07 -0.07 0.00 0.03 0.51 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.01 -0.06 -0.01 0.20 0.06 -0.09 -0.16 -0.14 -0.11 -0.02 -0.03 -0.03 -0.05 -0.03 -0.08 -0.01 -0.03 -0.03 0.08 0.01 -0.20 -0.42 -0.19 -0.03 -0.07 0.05 0.01 0.00 -0.02 0.06 0.06 -0.04 -0.04 0.00 0.01 0.07 -0.00 0.02 0.07 0.00 -0.04 0.08 0.07 -0.12 0.12 0.06 -0.18 -0.02 0.10 -0.20 0.04 0.03 0.20 -0.03 0.06 0.20 0.03 -0.01 0.02 -0.05 0.20 0.12 -0.10 -0.00 -0.19 -0.03 0.01 -0.21 -0.01 -0.00 -0.21 0.38 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.03 0.05 0.06 -0.05 0.21 0.03 0.06 0.16 -0.06 -0.20 0.13 -0.06 -0.09 -0.04 -0.04 -0.14 0.06 -0.16 -0.11 -0.06 0.03 0.10 -0.06 -0.17 0.54 -0.08 -0.02 0.11 -0.05 0.02 0.08 -0.01 0.07 0.10 -0.02 0.02 -0.07 -0.01 -0.08 -0.07 -0.02 -0.07 0.05 -0.01 0.11 -0.15 0.10 -0.13 -0.06 0.00 0.00 -0.04 -0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 0.08 -0.01 0.06 -0.05 -0.03 0.06 0.01 0.00 -0.07 0.01 -0.00 -0.03 0.00 -0.03 0.58 0.00 0.05 0.00 0.02 0.06 0.01 0.00 0.04 -0.00 0.01 0.01 0.01 -0.15 -0.06 0.09 0.13 0.01 0.10 0.15 0.08 0.11 0.07 0.20 -0.07 0.09 0.08 0.12 0.03 -0.10 -0.08 0.23 -0.08 -0.02 0.03 -0.06 -0.01 -0.16 0.01 -0.11 0.09 -0.09 -0.38 -0.01 0.02 -0.02 0.04 -0.06 -0.03 -0.20 -0.03 -0.08 -0.03 0.09 -0.03 -0.03 -0.01 0.00 0.01 -0.02 0.04 0.00 0.01 0.02 0.00 0.08 0.07 0.01 -0.06 0.01 0.04 -0.00 -0.03 -0.02 -0.01 -0.04 0.00 -0.01 -0.04 -0.04 -0.07 0.68 0.04 -0.05 0.01 -0.10 -0.12 0.00 0.03 0.11 0.00 0.00 0.01 0.01 -0.04 -0.01 0.03 0.01 -0.03 0.02 -0.01 -0.05 0.00 -0.04 -0.07 -0.04 -0.05 -0.00 -0.17 0.05 -0.02 -0.07 0.43 -0.03 -0.02 -0.06 0.10 -0.17 -0.00 0.02 0.04 0.21 -0.07 -0.27 0.13 -0.01 0.15 0.13 -0.01 0.12 -0.01 -0.07 0.06 0.06 0.13 0.09 -0.03 0.00 -0.02 -0.02 0.00 -0.03 0.01 -0.02 -0.00 0.04 0.08 0.11 -0.08 0.11 -0.11 -0.50 -0.26 0.10 -0.00 0.01 -0.02 -0.03 0.02 0.02 0.01 0.04 0.20 -0.04 -0.04 -0.02 -0.07 -0.05 0.00 -0.01 0.02 0.04 0.02 -0.02 -0.02 -0.09 -0.08 0.03 0.14 0.10 0.05 0.02 -0.00 0.00 0.02 0.07 -0.01 -0.01 -0.04 0.13 -0.03 0.01 0.04 0.46 -0.08 -0.03 -0.03 -0.03 -0.07 0.01 -0.01 -0.04 -0.39 0.15 0.40 0.05 -0.01 0.04 -0.01 0.07 0.05 0.02 0.05 -0.06 -0.04 0.07 -0.02 -0.03 0.00 -0.00 -0.06 0.00 0.03 -0.00 0.02 0.01 -0.02 -0.15 -0.14 -0.06 -0.01 -0.01 0.22 0.36 -0.24 -0.00 -0.01 -0.00 0.07 -0.02 -0.01 -0.04 -0.09 0.05 -0.02 -0.01 0.00 0.12 0.06 -0.07 -0.02 -0.22 -0.03 0.02 0.03 -0.00 -0.03 -0.06 -0.00 -0.04 -0.08 -0.02 -0.01 0.00 -0.04 0.02 0.05 0.01 -0.03 -0.04 0.10 -0.03 0.05 0.09 0.29 0.01 0.02 -0.01 -0.02 -0.01 -0.01 0.01 0.04 0.44 -0.16 -0.33 0.01 0.01 0.00 0.05 -0.05 -0.02 0.01 0.01 0.03 -0.00 0.08 -0.01 -0.03 0.00 0.01 -0.01 0.00 -0.03 0.01 -0.03 -0.02 -0.02 0.14 0.04 -0.03 -0.03 0.02 0.33 0.35 -0.21 -0.01 -0.01 0.03 0.08 -0.02 0.00 -0.04 -0.09 -0.34 0.00 -0.01 -0.01 -0.15 -0.08 0.09 -0.01 0.22 0.00 0.01 0.03 -0.00 -0.03 -0.04 -0.00 -0.06 -0.10 -0.02 -0.01 -0.02 0.00 -0.00 -0.06 0.03 0.04 -0.02 0.02 -0.03 -0.07 0.01 -0.03 -0.24 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.03 0.02 0.04 0.34 -0.00 0.01 0.01 0.15 -0.18 -0.12 0.05 0.18 -0.10 0.06 0.22 0.03 -0.00 0.01 0.00 -0.03 -0.01 0.21 0.00 0.01 -0.00 -0.04 -0.11 -0.14 -0.00 0.00 -0.00 -0.03 -0.03 0.02 0.00 0.00 -0.01 -0.07 0.01 -0.01 0.04 0.08 0.06 0.00 -0.03 -0.00 -0.32 -0.18 0.29 -0.10 0.53 -0.07 0.00 -0.01 0.00 0.08 0.06 -0.03 -0.04 0.02 -0.03 0.00 -0.01 0.01 -0.04 0.11 -0.08 -0.09 -0.01 -0.01 -0.05 0.15 0.18 -0.02 0.43 0.18 -0.03 0.09 0.06 0.02 0.00 -0.02 -0.09 0.05 0.11 -0.01 0.01 -0.00 0.04 -0.05 0.00 0.03 0.01 -0.02 0.10 -0.14 0.08 0.00 -0.02 -0.01 -0.04 0.02 -0.37 0.00 -0.01 0.02 -0.05 -0.01 -0.06 0.00 0.01 -0.02 0.05 -0.13 0.08 0.01 0.02 -0.02 0.32 -0.03 0.03 -0.17 -0.37 0.11 0.00 -0.01 -0.01 -0.11 -0.06 0.16 -0.03 0.24 -0.01 -0.01 0.02 0.00 -0.15 -0.20 0.02 0.00 -0.06 0.03 0.01 0.01 0.01 0.01 -0.06 0.04 -0.07 0.08 -0.27 0.03 -0.01 -0.06 0.19 -0.10 -0.04 -0.12 0.28 0.25 0.02 0.00 0.01 -0.31 0.08 -0.21 0.00 -0.02 -0.02 0.02 -0.03 -0.08 0.01 -0.27 0.08 0.08 0.00 0.03 -0.02 0.01 0.01 -0.02 0.00 0.07 0.00 -0.00 -0.01 0.04 0.05 0.08 -0.02 0.01 -0.00 0.42 -0.25 0.21 -0.01 0.00 0.00 -0.03 0.00 0.02 0.01 0.04 -0.03 -0.01 -0.00 -0.00 0.05 0.05 0.18 -0.04 0.05 -0.04 0.01 0.00 0.01 0.17 -0.01 -0.11 -0.21 -0.05 -0.14 -0.00 0.01 -0.00 0.01 -0.26 0.09 0.19 0.03 -0.10 0.05 -0.09 -0.11 0.12 0.37 0.15 -0.04 0.05 0.05 -0.00 -0.00 -0.01 0.07 -0.01 0.16 -0.00 0.01 -0.00 -0.00 -0.00 0.06 -0.02 0.14 -0.04 0.04 -0.19 0.04 -0.01 -0.02 -0.01 0.01 0.01 -0.32 -0.00 0.01 0.03 0.04 0.00 0.08 -0.02 -0.01 0.00 0.19 0.07 -0.03 -0.01 -0.02 -0.01 -0.38 0.03 0.03 0.20 0.44 0.08 0.01 -0.00 -0.00 -0.07 -0.05 -0.02 0.01 0.08 0.01 0.03 0.00 0.00 -0.04 -0.08 0.02 0.07 0.07 0.02 -0.00 -0.02 0.01 -0.04 -0.11 -0.02 0.09 0.00 -0.06 -0.08 0.04 0.14 0.10 -0.07 -0.02 -0.09 0.17 0.15 -0.03 0.01 0.00 0.45 -0.12 0.22 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.01 0.34 -0.09 0.02 -0.04 0.00 -0.01 0.01 0.01 -0.02 0.00 0.06 0.00 0.00 -0.00 -0.07 -0.08 -0.17 -0.01 0.02 -0.01 0.17 -0.22 0.17 0.01 0.01 -0.01 0.10 -0.01 0.05 -0.06 -0.12 0.09 0.01 0.02 0.01 -0.00 -0.02 -0.34 0.05 -0.23 0.03 -0.00 0.00 0.01 0.17 -0.04 -0.13 -0.20 -0.01 -0.14 0.00 0.00 0.00 -0.08 -0.11 -0.11 0.17 0.01 0.01 0.32 0.28 -0.37 -0.03 0.01 0.00 -0.02 -0.06 -0.00 -0.01 -0.00 -0.02 -0.02 0.01 0.07 -0.00 -0.00 -0.00 0.06 -0.06 -0.11 -0.13 0.09 0.07 0.05 0.15 0.02 0.01 0.00 0.00 -0.23 0.03 0.00 -0.02 -0.01 -0.00 0.34 -0.21 0.41 0.00 -0.00 0.00 -0.03 0.03 -0.02 -0.01 0.01 0.01 0.11 -0.02 0.16 -0.07 -0.13 -0.14 0.00 -0.00 0.01 -0.07 -0.05 -0.11 -0.02 -0.00 -0.03 -0.00 0.01 0.00 0.02 -0.17 -0.08 -0.06 0.09 -0.06 -0.01 0.01 -0.01 -0.01 -0.12 0.03 0.15 -0.00 0.06 -0.11 0.06 0.21 0.09 0.10 0.05 -0.02 -0.27 -0.06 0.01 -0.00 0.01 -0.06 0.01 -0.12 -0.00 0.00 0.01 -0.05 0.09 -0.15 -0.00 -0.09 0.04 0.06 0.08 0.04 -0.01 -0.01 0.01 -0.03 0.00 -0.10 0.01 -0.01 -0.00 -0.10 0.07 -0.12 0.03 -0.00 0.02 -0.27 0.12 -0.09 0.00 -0.00 -0.03 -0.04 -0.01 0.22 0.02 0.03 0.10 -0.00 -0.00 -0.00 0.07 0.05 0.13 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.36 -0.19 -0.30 -0.31 0.29 -0.27 0.01 -0.01 -0.01 0.13 0.53 0.06 -0.42 -0.12 0.35 0.09 -0.06 -0.17 0.13 0.11 0.06 -0.02 0.01 0.03 -0.02 0.00 -0.00 0.05 -0.01 0.10 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.10 0.03 -0.11 0.05 -0.06 0.03 -0.01 -0.01 0.00 -0.02 0.00 -0.10 -0.00 0.01 0.01 0.09 -0.07 0.10 0.02 0.01 -0.01 -0.12 -0.16 0.09 -0.00 -0.03 0.01 -0.13 -0.00 -0.05 0.08 0.15 -0.16 0.00 -0.00 0.00 -0.03 -0.02 -0.04 0.00 0.01 0.01 0.00 0.00 0.01 0.21 0.04 -0.11 -0.19 0.01 -0.13 -0.00 0.00 0.00 -0.05 -0.07 -0.06 0.08 0.01 -0.03 0.05 -0.01 -0.09 0.11 -0.07 -0.03 0.15 0.08 -0.11 0.01 -0.00 -0.01 -0.04 0.02 0.06 0.01 0.02 -0.01 -0.10 0.06 0.55 -0.04 0.03 0.02 -0.35 -0.44 -0.20 -0.00 0.01 0.01 0.11 -0.00 0.04 -0.01 -0.00 -0.00 0.04 0.06 0.12 -0.00 -0.01 0.01 -0.10 0.00 -0.00 0.00 0.01 0.00 0.08 -0.00 0.03 -0.05 -0.10 -0.05 0.01 -0.01 -0.02 -0.09 -0.06 0.08 0.04 0.20 0.06 -0.01 -0.01 0.00 0.20 0.10 -0.10 -0.16 0.01 -0.11 -0.00 0.01 0.01 -0.17 -0.07 -0.27 0.23 -0.02 0.12 -0.03 -0.26 -0.09 0.12 0.07 0.04 -0.10 -0.12 0.04 0.02 -0.02 -0.01 -0.10 0.03 0.11 -0.01 0.00 0.01 0.01 0.02 -0.20 -0.17 0.08 0.13 0.18 0.02 0.12 -0.03 -0.01 -0.00 0.26 -0.04 -0.07 0.00 -0.00 -0.00 -0.05 0.36 0.16 0.01 0.01 -0.00 -0.12 -0.05 0.03 0.00 0.01 0.02 0.07 0.02 -0.21 -0.04 -0.07 -0.13 0.00 0.00 0.01 -0.04 -0.03 -0.09 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 0.11 0.29 0.02 -0.12 -0.29 -0.02 -0.01 0.00 -0.00 0.05 -0.08 0.13 0.07 -0.00 0.01 0.08 0.08 -0.10 0.08 -0.06 -0.03 -0.14 -0.14 0.08 -0.03 -0.00 -0.01 0.19 -0.07 0.03 0.00 -0.01 0.01 -0.32 0.45 -0.19 0.08 0.07 -0.13 0.12 -0.25 0.10 0.00 0.01 -0.01 -0.07 0.01 0.05 -0.01 0.00 0.00 0.09 -0.19 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.01 -0.00 0.01 0.00 0.05 0.00 -0.10 -0.04 -0.07 0.03 0.00 -0.02 -0.02 0.21 0.15 0.45 0.03 0.06 0.04 -0.00 -0.00 -0.01 -0.02 0.14 0.06 0.02 -0.13 0.04 -0.01 0.00 -0.02 0.23 -0.19 0.44 -0.03 0.05 -0.20 0.04 0.18 0.02 0.02 0.13 0.07 0.11 -0.03 -0.11 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.10 -0.14 0.02 0.14 -0.06 -0.11 -0.08 0.20 -0.06 0.00 -0.02 0.01 -0.07 -0.00 -0.12 -0.00 -0.00 -0.00 0.06 -0.05 0.07 0.01 0.01 0.02 -0.16 0.06 -0.03 -0.01 0.01 -0.00 0.05 0.01 -0.23 -0.03 -0.05 0.14 -0.00 0.00 0.00 -0.03 -0.02 -0.09 -0.01 -0.04 -0.02 0.00 0.01 -0.01 0.13 0.26 0.00 -0.20 -0.44 -0.05 -0.00 -0.01 -0.01 0.22 -0.05 0.39 -0.10 0.02 -0.09 0.02 -0.33 -0.19 -0.06 -0.05 -0.03 -0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.00 0.20 0.00 -0.01 0.00 -0.04 0.06 -0.06 0.15 0.05 -0.17 -0.00 0.06 -0.00 -0.01 0.01 -0.00 0.23 -0.02 0.05 0.00 -0.01 -0.00 -0.02 0.42 0.25 0.00 -0.00 0.00 0.03 0.03 -0.02 -0.01 0.03 -0.01 0.14 -0.00 0.13 -0.10 -0.16 -0.00 0.00 0.00 -0.00 0.02 0.01 0.01 0.01 -0.03 0.01 -0.00 0.00 0.01 -0.09 -0.31 -0.04 0.03 0.17 -0.01 -0.00 -0.00 -0.01 0.12 0.00 0.21 -0.06 -0.01 0.01 -0.00 0.33 0.15 0.15 -0.11 -0.05 -0.11 -0.09 0.06 0.01 0.00 0.01 -0.10 0.04 0.02 -0.02 0.02 -0.00 0.05 -0.05 -0.04 0.02 -0.05 0.00 0.29 -0.35 0.22 -0.01 0.01 -0.00 0.05 -0.01 0.06 -0.01 -0.02 -0.02 0.03 0.10 0.12 0.00 -0.01 -0.01 0.04 0.07 -0.05 0.00 -0.00 -0.01 0.02 -0.01 0.04 -0.02 -0.06 0.10 0.01 0.00 0.01 -0.17 -0.13 -0.27 -0.01 0.04 -0.01 -0.02 -0.03 -0.01 0.09 0.35 0.06 0.20 0.34 0.07 0.00 -0.00 -0.00 -0.02 0.07 -0.06 0.02 -0.05 0.16 -0.02 0.43 0.24 -0.07 0.02 0.02 0.03 0.13 0.02 -0.00 -0.02 -0.02 0.03 -0.01 0.19 0.02 -0.02 0.00 -0.08 0.11 -0.01 -0.04 0.11 -0.03 -0.25 0.33 -0.19 0.01 -0.01 0.01 -0.03 -0.01 -0.05 0.00 -0.03 -0.02 -0.00 0.41 0.27 -0.02 0.00 -0.01 0.13 -0.10 0.07 0.01 -0.02 -0.01 -0.09 -0.01 0.03 0.06 0.09 0.07 -0.00 -0.00 -0.01 0.12 0.09 0.20 0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.04 0.19 0.04 0.07 0.10 0.03 -0.01 0.02 -0.04 0.12 -0.09 0.23 0.27 -0.13 0.54 -0.03 0.13 0.12 -0.05 -0.15 -0.08 -0.08 0.01 0.06 0.01 -0.01 0.01 -0.12 0.03 -0.08 -0.00 0.01 -0.01 0.02 -0.03 0.10 -0.06 -0.03 0.07 0.05 -0.19 0.04 0.01 0.02 -0.00 -0.09 0.02 0.12 0.00 -0.01 -0.01 -0.01 0.10 0.04 -0.00 0.02 -0.02 -0.04 -0.16 0.10 -0.01 -0.01 -0.01 -0.04 0.00 0.01 0.04 0.09 0.09 0.00 0.00 0.00 -0.05 -0.04 -0.07 0.00 0.02 0.00 0.02 0.03 0.00 -0.20 -0.35 0.01 -0.10 -0.33 -0.00 0.01 -0.01 0.01 -0.03 0.09 -0.09 -0.25 0.07 -0.32 -0.03 0.11 0.11 -0.05 -0.06 -0.03 -0.05 -0.13 0.02 0.01 0.01 0.00 -0.07 0.03 0.05 0.01 -0.02 0.01 -0.31 0.43 -0.14 -0.06 -0.01 0.07 -0.08 -0.02 -0.05 0.01 0.01 0.00 -0.08 0.01 0.04 0.00 -0.01 -0.01 -0.02 0.11 0.04 0.01 0.01 0.01 -0.06 0.05 -0.03 -0.00 -0.01 -0.00 -0.07 0.00 0.00 0.06 0.12 0.01 0.02 -0.01 0.01 -0.28 -0.22 -0.33 0.01 0.17 0.02 0.01 0.02 0.00 -0.08 -0.19 -0.01 -0.09 -0.23 -0.02 -0.01 0.01 -0.02 0.10 -0.07 0.20 0.18 -0.07 0.28 0.00 -0.20 -0.10 -0.03 0.15 0.07 -0.12 -0.01 0.10 0.01 0.01 0.02 -0.11 0.03 -0.16 0.02 -0.02 0.01 -0.19 0.27 -0.06 -0.03 -0.07 0.07 -0.26 0.25 -0.20 0.00 -0.02 0.00 0.02 -0.01 -0.09 -0.00 0.02 0.01 0.01 -0.21 -0.13 -0.01 0.01 -0.02 0.16 -0.11 0.08 0.00 0.02 0.00 0.07 0.01 -0.08 -0.07 -0.14 -0.00 0.01 -0.01 0.01 -0.19 -0.15 -0.22 -0.01 0.13 -0.00 -0.01 -0.02 0.00 0.06 0.19 0.03 0.09 0.25 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.05 0.04 0.18 -0.01 -0.01 0.01 0.01 0.01 0.02 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.00 -0.00 0.00 -0.01 0.02 -0.07 0.02 -0.02 -0.01 -0.04 0.08 -0.03 -0.02 0.00 0.00 0.69 -0.07 -0.02 -0.03 0.00 0.00 0.05 -0.23 -0.04 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.00 -0.02 -0.02 -0.03 0.57 0.02 0.04 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.02 -0.06 0.08 0.05 -0.03 -0.23 0.01 -0.01 0.01 0.02 -0.16 -0.01 -0.23 0.12 0.02 0.00 0.04 0.04 -0.03 -0.01 -0.01 -0.00 -0.37 -0.36 0.21 -0.02 0.00 0.02 -0.03 0.01 -0.02 0.01 0.01 -0.01 0.08 -0.10 0.16 0.54 -0.19 -0.42 -0.12 0.03 -0.10 0.00 -0.00 0.00 -0.03 0.01 -0.00 0.00 -0.01 0.00 -0.02 0.08 0.03 0.01 0.02 -0.01 0.03 -0.02 0.02 0.00 -0.00 0.00 -0.01 0.00 0.04 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.04 -0.03 -0.07 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.05 0.02 0.04 -0.01 -0.04 -0.00 -0.00 0.01 0.01 -0.07 -0.05 -0.09 0.09 -0.02 0.12 -0.00 -0.18 -0.06 0.02 0.03 0.01 0.32 0.33 -0.19 -0.01 0.00 0.01 -0.04 0.01 -0.03 -0.01 -0.01 0.01 -0.10 0.13 -0.12 0.26 -0.09 -0.20 0.12 -0.04 0.09 0.01 -0.01 -0.00 -0.40 0.04 0.01 0.01 -0.00 0.01 -0.06 0.14 -0.02 -0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.47 -0.01 -0.03 -0.02 0.00 -0.00 0.01 -0.06 -0.05 -0.10 -0.00 0.02 -0.01 -0.01 -0.00 -0.02 0.05 0.22 0.02 0.03 -0.14 0.04 0.01 -0.01 -0.01 0.10 0.04 0.13 -0.16 0.01 -0.08 -0.04 -0.20 -0.03 0.00 0.03 0.02 -0.30 -0.31 0.18 0.01 -0.00 -0.01 0.04 -0.01 0.05 0.01 0.01 -0.01 0.08 -0.11 0.16 -0.31 0.11 0.24 -0.09 0.00 -0.07 0.01 -0.01 -0.00 -0.35 0.03 -0.00 0.01 0.00 0.00 -0.05 0.09 -0.04 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.02 0.47 -0.02 -0.03 -0.01 -0.00 0.00 -0.01 0.05 0.04 0.09 0.01 -0.02 0.01 0.00 -0.00 -0.02 -0.02 0.23 0.08 0.02 -0.15 0.03 -0.01 -0.01 0.00 0.04 0.17 0.03 0.15 0.02 -0.08 0.04 0.02 -0.06 0.01 0.00 0.00 0.05 -0.15 -0.15 0.00 -0.01 0.01 -0.07 0.01 -0.10 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.17 -0.04 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.05 0.04 -0.05 -0.01 0.01 0.00 0.12 -0.07 0.06 -0.05 -0.02 -0.00 0.69 -0.13 0.01 0.21 0.47 0.02 -0.00 -0.01 0.00 0.08 0.03 -0.05 -0.02 0.07 -0.02 -0.02 -0.00 -0.00 0.11 -0.01 -0.07 0.10 -0.02 0.08 0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 0.00 -0.02 0.03 0.01 -0.04 -0.03 -0.28 -0.11 0.01 -0.02 -0.02 0.00 -0.02 0.01 -0.10 0.01 -0.16 0.00 0.01 0.01 0.04 -0.05 -0.10 0.02 0.29 -0.07 -0.07 -0.07 -0.03 0.00 0.01 0.03 -0.02 0.05 -0.41 0.00 -0.00 0.01 -0.03 0.02 -0.03 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 -0.17 0.03 0.00 -0.05 -0.11 -0.01 -0.02 -0.04 0.02 0.45 0.21 -0.30 -0.12 0.42 -0.11 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.05 -0.02 0.07 0.04 0.34 0.13 -0.12 0.28 0.30 0.00 -0.01 0.01 -0.05 0.00 -0.09 -0.00 -0.01 -0.01 -0.05 0.03 0.17 0.02 0.16 -0.05 0.09 0.11 0.04 -0.00 -0.02 -0.04 0.01 -0.06 0.50 -0.00 0.00 -0.01 0.05 -0.02 0.07 0.02 -0.03 -0.01 -0.23 0.15 -0.13 -0.01 -0.00 -0.00 0.08 -0.01 0.00 0.03 0.05 0.01 -0.01 -0.02 0.01 0.27 0.12 -0.18 -0.07 0.27 -0.06 0.01 -0.00 0.00 -0.07 0.03 0.06 -0.07 0.03 -0.06 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.01 0.12 0.08 -0.14 -0.03 -0.25 -0.10 -0.16 0.38 0.40 0.01 -0.01 0.01 -0.09 0.02 -0.10 0.00 -0.01 -0.01 -0.03 0.04 0.08 -0.00 0.17 -0.03 0.03 0.08 0.02 0.00 0.01 0.03 0.00 0.04 -0.37 0.00 -0.01 0.02 -0.12 0.06 -0.14 0.03 -0.03 -0.01 -0.30 0.20 -0.17 -0.01 -0.00 0.00 0.17 -0.03 -0.00 0.05 0.10 0.00 0.01 0.02 -0.01 -0.20 -0.10 0.14 0.05 -0.19 0.05 0.00 -0.01 -0.00 -0.05 0.04 0.05 -0.04 0.04 -0.05 -0.01 -0.02 0.01 0.04 0.15 0.02 0.08 0.02 -0.10 0.02 0.04 -0.01 0.01 0.11 0.04 0.05 -0.12 -0.13 0.01 -0.04 0.03 -0.30 0.05 -0.37 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 0.64 -0.17 0.02 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.17 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 -0.01 0.01 0.01 0.09 -0.05 0.05 0.02 0.00 0.00 -0.23 0.04 0.01 -0.06 -0.14 -0.01 0.01 0.02 -0.01 -0.19 -0.10 0.16 0.05 -0.19 0.05 0.01 0.00 0.00 -0.03 -0.01 0.01 -0.03 -0.01 -0.02 0.01 0.01 -0.00 -0.04 -0.19 -0.02 -0.18 -0.02 0.08 0.09 0.08 -0.10 0.01 -0.01 -0.00 -0.02 -0.08 -0.04 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.15 0.10 0.45 -0.00 0.04 -0.00 0.30 0.29 0.16 -0.00 -0.00 0.00 0.04 -0.01 -0.02 -0.00 -0.01 0.01 -0.09 0.05 -0.10 -0.00 0.01 -0.00 0.05 -0.03 0.02 0.01 0.00 0.00 -0.09 0.02 -0.03 -0.03 -0.06 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.02 -0.00 0.05 0.00 -0.04 0.02 0.00 0.33 -0.14 -0.27 0.32 -0.16 0.27 -0.02 -0.02 0.00 0.04 0.23 0.02 0.23 0.03 -0.10 -0.34 -0.28 0.38 -0.01 -0.13 -0.05 -0.05 0.08 0.09 -0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.00 -0.01 -0.01 -0.04 0.03 0.11 0.04 0.02 -0.04 0.07 0.08 0.04 -0.00 0.00 0.01 0.00 0.03 -0.21 -0.00 0.03 -0.04 0.36 -0.24 0.39 0.00 -0.01 -0.00 -0.06 0.05 -0.04 0.00 -0.00 -0.00 -0.01 -0.00 0.05 0.00 0.01 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.04 0.01 -0.03 0.01 -0.02 0.01 -0.00 0.14 -0.04 -0.11 0.14 -0.09 0.12 -0.03 -0.03 0.00 0.10 0.41 0.07 0.39 0.05 -0.17 0.09 0.07 -0.09 -0.01 -0.05 -0.02 0.06 -0.07 -0.12 -0.00 0.01 -0.01 0.07 -0.01 0.09 -0.01 -0.02 -0.03 -0.13 0.09 0.36 -0.04 -0.16 0.06 0.28 0.23 0.16 -0.00 0.00 0.00 0.02 0.00 -0.07 -0.00 -0.01 0.01 -0.09 0.05 -0.10 -0.01 0.00 0.01 0.05 -0.03 0.03 0.01 0.00 -0.00 -0.09 0.01 0.03 -0.02 -0.05 -0.01 -0.00 -0.01 0.00 0.04 0.02 -0.04 -0.01 0.06 -0.01 0.03 -0.01 -0.00 -0.22 0.09 0.18 -0.22 0.09 -0.18 -0.03 -0.02 0.00 0.10 0.38 0.07 0.37 0.04 -0.15 0.14 0.12 -0.15 0.01 0.09 0.03 -0.07 0.14 0.16 0.00 0.01 -0.00 0.05 -0.01 0.07 0.01 0.01 0.02 0.08 -0.05 -0.22 -0.04 -0.12 0.05 -0.18 -0.14 -0.10 -0.00 -0.00 -0.01 0.01 -0.02 0.13 -0.00 -0.01 0.02 -0.15 0.10 -0.16 0.01 -0.01 -0.01 -0.09 0.08 -0.06 0.01 0.00 0.00 -0.18 0.03 0.02 -0.04 -0.10 -0.01 -0.00 -0.00 0.00 0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.03 0.02 0.00 0.26 -0.11 -0.22 0.25 -0.16 0.22 0.00 0.01 -0.00 -0.03 0.01 0.01 0.00 -0.09 -0.03 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.60 -0.28 0.54 0.02 0.00 0.02 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.08 0.05 0.02 -0.30 -0.08 -0.34 -0.03 0.00 0.07 -0.00 -0.01 -0.00 0.01 0.10 0.01 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.04 0.02 -0.03 0.00 -0.03 -0.05 0.00 0.01 0.00 -0.02 -0.09 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.03 0.06 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.05 -0.00 -0.00 0.00 0.07 -0.01 -0.03 0.01 0.04 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.34 -0.15 0.31 -0.04 -0.01 -0.04 -0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 0.56 0.15 0.64 -0.01 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.05 -0.00 0.00 0.00 -0.00 -0.05 -0.02 0.03 -0.02 0.01 -0.02 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.05 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.06 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.02 -0.01 -0.03 -0.00 0.00 0.00 0.04 -0.01 -0.02 -0.00 -0.04 -0.01 0.07 -0.03 0.05 0.00 0.01 -0.02 0.06 -0.02 0.05 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.08 -0.02 -0.09 0.01 -0.00 -0.01 0.00 0.02 0.00 -0.04 -0.37 -0.04 -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 -0.06 -0.00 0.14 0.89 0.04 0.06 -0.03 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.05 0.04 -0.07 -0.04 0.02 0.06 -0.00 0.00 0.00 0.04 -0.00 -0.02 0.00 -0.02 -0.01 -0.04 0.02 -0.03 -0.00 -0.03 0.06 -0.02 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.01 0.03 0.01 0.04 -0.03 0.00 0.06 -0.01 -0.06 -0.01 0.10 0.89 0.08 -0.00 -0.00 0.00 0.06 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.06 0.38 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 0.03 -0.03 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.06 0.02 -0.06 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 -0.02 -0.01 0.45 0.34 0.06 0.06 0.02 0.06 -0.04 -0.00 0.04 0.00 -0.00 -0.00 0.00 0.06 0.00 0.01 0.00 -0.00 -0.11 -0.04 0.06 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.02 -0.04 0.01 -0.39 0.68 -0.07 0.10 0.00 -0.05 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.03 -0.02 0.61 0.46 0.07 -0.01 -0.01 -0.02 -0.16 0.00 0.23 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.07 0.03 -0.04 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.03 -0.00 0.28 -0.47 0.04 -0.06 0.01 0.03 0.00 -0.00 0.00 -0.03 0.01 -0.04 -0.01 0.00 0.01 -0.01 -0.05 -0.01 0.20 -0.06 -0.12 -0.04 0.85 0.24 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.05 0.04 0.01 -0.06 -0.02 -0.07 -0.02 0.00 0.03 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.06 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.02 0.03 -0.02 0.06 0.20 -0.06 -0.30 -0.02 -0.00 0.01 0.41 -0.08 -0.24 -0.02 0.15 0.05 -0.23 0.07 -0.14 -0.00 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.04 -0.04 -0.01 -0.03 -0.01 -0.03 -0.10 0.01 0.16 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.01 0.09 0.03 -0.05 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.10 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.04 0.06 -0.01 0.01 -0.00 -0.00 0.04 -0.01 -0.01 -0.23 0.12 -0.38 -0.34 0.10 0.51 0.02 -0.01 -0.01 -0.30 0.05 0.18 -0.00 0.17 0.04 0.52 -0.16 0.32 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.00 -0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 -0.18 0.02 0.27 -0.00 -0.00 -0.00 0.01 0.09 0.00 -0.02 0.02 -0.03 -0.26 -0.10 0.14 0.00 -0.00 -0.00 -0.00 0.01 0.01 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 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.23 0.13 -0.37 -0.06 0.01 0.10 0.00 0.01 0.00 -0.05 0.01 0.03 0.01 -0.17 -0.05 -0.24 0.07 -0.14 -0.00 0.00 0.00 -0.06 0.02 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.04 -0.16 -0.13 -0.03 0.02 0.01 0.02 -0.39 0.04 0.60 -0.00 0.01 0.00 -0.01 -0.09 -0.00 0.00 -0.01 0.02 0.20 0.08 -0.12 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.07 0.12 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.03 -0.09 0.05 -0.12 0.26 -0.08 -0.36 -0.03 0.02 0.02 0.55 -0.09 -0.32 -0.00 -0.26 -0.07 0.18 -0.04 0.10 -0.00 -0.01 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.05 -0.04 -0.01 -0.04 -0.02 -0.05 -0.10 0.01 0.15 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.02 0.02 -0.02 -0.47 -0.20 0.29 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.04 -0.07 0.01 -0.02 -0.00 0.01 -0.01 0.00 0.00 0.08 -0.04 0.13 0.10 -0.03 -0.15 0.00 -0.01 -0.00 -0.02 0.00 0.01 -0.00 0.13 0.04 0.19 -0.06 0.12 0.00 -0.01 0.03 0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.02 -0.06 -0.05 -0.02 0.01 0.01 0.02 -0.24 0.03 0.37 0.00 0.01 -0.00 -0.01 -0.08 -0.00 -0.02 0.00 -0.00 0.14 0.06 -0.09 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.06 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.06 0.37 -0.20 0.56 -0.25 0.08 0.33 -0.02 0.01 0.01 0.33 -0.06 -0.19 -0.00 -0.12 -0.03 0.46 -0.15 0.31 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.00 0.01 0.03 0.02 0.01 0.03 0.01 0.03 0.07 -0.01 -0.12 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.06 -0.00 0.00 0.51 0.23 -0.33 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.07 -0.00 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.04 0.07 -0.01 0.02 0.00 -0.01 -0.00 0.00 0.02 -0.07 0.03 -0.10 0.10 -0.03 -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.02 -0.06 0.00 0.29 0.95 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 -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 -0.01 0.00 -0.07 -0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.07 0.03 -0.03 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.05 -0.06 0.55 0.82 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.39 0.91 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 0.03 -0.06 -0.01 -0.05 -0.03 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.02 -0.05 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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.05 0.03 0.00 -0.03 -0.04 -0.00 0.89 -0.44 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -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 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.07 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.00 0.03 0.04 -0.11 0.03 0.84 0.07 -0.51 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 1 298.150 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 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 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 162.09508 2232.13858 2750.58305 3050.02149 0.99995 0.00503 -0.00857 -0.00504 0.99999 -3.3E-4 0.00857 3.7E-4 0.99996 asymmetric 1 0.03880 0.03149 0.02840 0.80853 0.65613 0.59171 602586.8 68.87 93.16 105.15 107.80 114.15 119.03 121.54 174.70 252.79 257.40 258.64 266.20 283.41 303.41 320.57 323.10 333.95 357.43 424.88 433.96 445.45 459.79 476.64 488.58 493.54 509.92 622.56 674.10 710.53 724.49 744.20 774.22 838.36 891.62 910.75 949.78 996.65 1005.33 1032.89 1094.52 1128.87 1160.91 1210.41 1298.27 1455.97 1531.30 1573.65 1616.14 2358.90 2365.90 2370.76 2384.15 2404.65 2443.14 2451.14 2469.40 2500.79 4402.24 4481.01 4549.33 4639.42 5045.50 5120.50 5132.92 5182.56 5195.47 5205.60 5229.03 5264.57 5280.25 5577.54 5582.50 5583.90 5587.11 5601.26 0.229513 0.250041 0.250985 0.182734 -688.062654 -688.042127 -688.041183 -688.109433 156.903 71.670 143.646 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.305 155.125 65.708 71.183 1 0.595 1.978 4.904 2 0.597 1.971 4.307 3 0.599 1.967 4.069 4 0.599 1.966 4.020 5 0.600 1.963 3.907 6 0.600 1.961 3.825 7 0.601 1.960 3.784 8 0.609 1.931 3.078 9 0.628 1.872 2.374 10 0.629 1.868 2.340 11 0.629 1.867 2.331 12 0.631 1.860 2.277 13 0.636 1.844 2.161 14 0.643 1.824 2.036 15 0.648 1.806 1.936 16 0.649 1.804 1.922 17 0.653 1.792 1.863 18 0.662 1.765 1.742 19 0.690 1.682 1.443 20 0.694 1.671 1.408 21 0.699 1.655 1.364 22 0.705 1.636 1.312 23 0.714 1.613 1.254 24 0.719 1.596 1.214 25 0.722 1.589 1.198 26 0.730 1.566 1.147 27 0.794 1.399 0.850 28 0.826 1.320 0.742 29 0.849 1.264 0.674 30 0.859 1.242 0.649 31 0.872 1.212 0.616 32 0.893 1.166 0.569 33 0.940 1.069 0.480 34 0.980 0.990 0.417 0.887735e-84 -84.051717 -193.536230 0.328793e+22 21.516923 49.544545 0.706488e-98 -98.150895 -226.000789 1 0.431947e+01 0.635431 1.463133 2 0.318733e+01 0.503427 1.159183 3 0.282092e+01 0.450391 1.037064 4 0.275077e+01 0.439454 1.011880 5 0.259593e+01 0.414294 0.953946 6 0.248838e+01 0.395917 0.911632 7 0.243629e+01 0.386729 0.890476 8 0.168246e+01 0.225945 0.520257 9 0.114484e+01 0.058745 0.135264 10 0.112311e+01 0.050422 0.116101 11 0.111740e+01 0.048210 0.111008 12 0.108369e+01 0.034904 0.080369 13 0.101342e+01 0.005789 0.013330 14 0.941513e+00 -0.026174 -0.060268 15 0.886721e+00 -0.052213 -0.120225 16 0.879132e+00 -0.055946 -0.128820 17 0.847782e+00 -0.071716 -0.165131 18 0.786225e+00 -0.104453 -0.240512 19 0.645684e+00 -0.189980 -0.437445 20 0.629950e+00 -0.200694 -0.462114 21 0.610906e+00 -0.214026 -0.492812 22 0.588392e+00 -0.230333 -0.530362 23 0.563569e+00 -0.249053 -0.573466 24 0.546955e+00 -0.262048 -0.603389 25 0.540279e+00 -0.267382 -0.615670 26 0.519076e+00 -0.284769 -0.655704 27 0.401828e+00 -0.395960 -0.911732 28 0.360461e+00 -0.443142 -1.020372 29 0.334621e+00 -0.475447 -1.094758 30 0.325363e+00 -0.487632 -1.122814 31 0.312854e+00 -0.504658 -1.162017 32 0.294953e+00 -0.530247 -1.220939 33 0.260812e+00 -0.583672 -1.343954 34 0.236057e+00 -0.626982 -1.443680 0.261664e+08 7.417744 17.079987 1 0.484831e+01 0.685591 1.578631 2 0.372631e+01 0.571279 1.315418 3 0.336489e+01 0.526971 1.213395 4 0.329584e+01 0.517966 1.192661 5 0.314365e+01 0.497434 1.145384 6 0.303812e+01 0.482604 1.111237 7 0.298707e+01 0.475245 1.094292 8 0.225518e+01 0.353182 0.813231 9 0.174926e+01 0.242855 0.559194 10 0.172938e+01 0.237890 0.547763 11 0.172417e+01 0.236580 0.544746 12 0.169347e+01 0.228778 0.526781 13 0.163005e+01 0.212202 0.488612 14 0.156604e+01 0.194803 0.448552 15 0.151798e+01 0.181265 0.417378 16 0.151137e+01 0.179371 0.413018 17 0.148424e+01 0.171505 0.394905 18 0.143175e+01 0.155866 0.358894 19 0.131664e+01 0.119468 0.275086 20 0.130426e+01 0.115365 0.265637 21 0.128943e+01 0.110399 0.254203 22 0.127214e+01 0.104536 0.240703 23 0.125340e+01 0.098089 0.225859 24 0.124105e+01 0.093790 0.215960 25 0.123614e+01 0.092067 0.211993 26 0.122072e+01 0.086617 0.199442 27 0.114146e+01 0.057459 0.132304 28 0.111639e+01 0.047814 0.110097 29 0.110164e+01 0.042040 0.096800 30 0.109654e+01 0.040025 0.092161 31 0.108981e+01 0.037351 0.086005 32 0.108051e+01 0.033631 0.077438 33 0.106394e+01 0.026915 0.061975 34 0.105292e+01 0.022396 0.051569 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.154907e+07 6.190070 14.253163 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5540 1.5496 -0.7493 1.8082 -52.5097 -57.1618 -57.6462 1.4518 -4.9245 -0.1123 3.2629 -1.3892 -1.8736 1.4518 -4.9245 -0.1123 24.5891 34.1944 -0.7020 2.7177 45.6400 -15.8804 -4.0756 -46.4359 1.3616 0.7538 -924.1505 -794.3719 -583.5931 -78.4089 -79.3867 61.5965 0.5582 -7.9873 -0.1972 -308.1773 -315.8472 -223.8533 -2.0471 -3.9139 15.9376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2921675 1.669E-9 2.601E-5 0.2295132 0.2500406 -688.0421269 -688.0411827 -688.1094335 0.8770239,0.0868917,-0.9639156,-1.8557116,3.5445829,-1.4703492 C01 [X(H18O9)] 0.6377656 0.258485 0.180363 -0.6871706 0.0079192 0.0533601 0.0102206 -0.8106415 -0.0373445 0.0336305 -0.0436991 -0.9287372 0.4526103 -0.1337422 0.0727195 -0.170969 0.4236868 -0.1404335 0.0682438 -0.1035414 0.3221779 0.3702651 0.1443069 0.0130341 0.1791839 0.6160071 0.1053419 0.0138576 0.0772976 0.2681795 0.2479211 -0.0132669 -0.0696362 0.0022624 0.3188153 -0.030576 -0.1001204 -0.0257886 0.6121123 0.2595052 0.0125079 0.0265326 0.0637547 0.2624211 -0.0447578 0.0608653 -0.0351965 0.2766956 0.5143684 0.0400729 -0.3920628 0.0353922 0.2198215 -0.0678919 -0.3635895 -0.0733656 0.8769234 -0.6252283 0.106423 0.0257926 0.0915794 -0.7379019 0.0453008 -0.0341335 0.0279167 -1.0686074 0.2238319 -0.0619892 -0.0064921 -0.0432504 0.2768122 -0.0074935 0.0452869 0.0235904 0.2914149 -0.840977 0.0056049 0.0200803 -0.0029882 -0.6946732 0.0886975 0.0075038 0.0881414 -0.9653158 0.4082562 0.0909841 0.273443 0.0812388 0.3134805 0.0543965 0.2365429 0.055807 0.6176684 0.2517773 -0.0585486 -0.0844591 -0.0544942 0.2781046 0.1699958 -0.0579056 0.1488582 1.0753118 0.4604442 -0.1826805 0.0511833 -0.1587655 0.5014802 -0.0912802 0.0656763 -0.1024783 0.2525636 -0.7781138 -0.1275727 -0.0629634 -0.1661843 -0.845337 0.0442299 -0.0991611 0.0307191 -0.7265669 0.577926 0.3774785 0.112417 0.381178 0.6434438 0.0812576 0.1233919 0.087983 0.3044215 -0.7500842 -0.0890552 -0.0800025 -0.0939325 -0.8158367 -0.0256742 -0.1020346 -0.0368115 -0.7818628 0.511269 -0.1195745 0.1269787 -0.1318356 0.3209404 -0.0282293 0.1610393 -0.0253782 0.3628267 -0.8589351 -0.0061189 0.1129759 -0.0484856 -0.6343274 0.0640544 0.1053103 0.0153473 -0.9439939 0.3003189 -0.0145314 0.0099154 0.0221901 0.1843989 -0.0191843 0.0073205 0.0359096 0.3028171 -0.8052993 -0.1267076 0.0361886 -0.0863866 -0.9292878 -0.0100004 0.0125753 -0.0875502 -0.6436215 0.4709429 0.3329031 0.028974 0.3296562 0.8301235 0.0918266 0.035423 0.1088505 0.2464397 0.2974068 0.0201294 -0.0519124 -0.0100108 0.2904627 0.004767 -0.0236483 0.0611317 0.2087844 -0.4945083 -0.1244281 0.040673 -0.0950179 -0.7862451 0.0459586 -0.0147616 0.0322323 -0.8502942 0.2619861 0.1339343 -0.1142396 0.1289945 0.6600762 -0.215585 -0.0801501 -0.1990556 0.4060572 0.1870101 0.0304475 -0.0902194 -0.0109084 0.2939475 -0.0085685 -0.0467572 0.0136053 0.3172061 -0.8038275 -0.0571806 -0.0128917 -0.0719212 -0.8622791 -0.0719786 -0.0111916 -0.0809583 -0.7004292 0.388612 0.0105315 -0.1430309 -0.0106225 0.2482546 0.0541093 -0.1125099 0.0264772 0.5483451 0.4596924 -0.1978466 0.103642 -0.1698779 0.434253 -0.0509381 0.069296 -0.020044 0.3194834 77.8405837|1.0714324|79.6783025|1.4160885|-1.6974033|81.7266453 -0.000074441 0.000003498 -0.000083285 0.000058552 0.000021090 0.000033551 0.000035757 -0.000015368 0.000075028 -0.000008360 -0.000017283 -0.000000184 -0.000002479 -0.000006803 -0.000020787 0.000017334 0.000005144 -0.000038916 0.000037297 0.000033920 -0.000036968 -0.000003311 -0.000011480 0.000012539 -0.000037992 0.000012249 0.000019364 0.000033413 0.000022003 0.000027247 0.000001134 -0.000013156 0.000021040 0.000011703 -0.000033613 -0.000022630 -0.000003799 0.000012780 0.000028452 0.000012312 0.000022183 0.000002209 0.000031033 -0.000004940 -0.000016841 -0.000047249 -0.000012597 0.000022008 -0.000012526 -0.000030203 0.000008812 0.000007635 0.000004324 0.000004280 -0.000015194 -0.000002213 -0.000038908 -0.000016631 -0.000011700 -0.000002844 -0.000001048 0.000005440 0.000012497 -0.000023452 -0.000015109 0.000003541 -0.000007013 -0.000004800 -0.000011959 0.000008048 0.000000503 -0.000004670 0.000029984 -0.000024530 0.000036823 -0.000011351 0.000028726 0.000000060 -0.000019356 0.000031933 -0.000029458 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1475,.4805,-.7488;1.6173,1.14,-1.2337;1.7894,-.3836,-1.0336;-.5262,2.2457,-.0593;-3.3604,.0422,.4791;.2123,-2.0686,-.6362;1.617,.9457,1.7882;2.2875,1.5206,2.1694;-.7285,-2.2462,.6771;-.2709,-2.0366,1.5169;1.9047,.7467,.8496;-1.4532,-1.5975,.6056;-2.4585,-.0814,.169;-1.9293,.6973,.4933;-.869,1.9603,.8075;-.0795,1.6874,1.309;.7144,-1.8196,-1.4683;1.0279,-2.6371,-1.8661;.1389,2.1443,-1.8331;-.4277,1.3941,-2.1679;.1391,2.83,-2.5071;.6269,-1.3641,2.9182;1.0646,-.5391,2.6222;1.2801,-1.8608,3.418;-1.2616,-.0272,-2.3993;-1.8712,-.1132,-1.6433;-.612,-.7442,-2.2715; Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1475,.4805,-.7488;1.6173,1.14,-1.2337;1.7894,-.3836,-1.0336;-.5262,2.2457,-.0593;-3.3604,.0422,.4791;.2123,-2.0686,-.6362;1.617,.9457,1.7882;2.2875,1.5206,2.1694;-.7285,-2.2462,.6771;-.2709,-2.0366,1.5169;1.9047,.7467,.8496;-1.4532,-1.5975,.6056;-2.4585,-.0814,.169;-1.9293,.6973,.4933;-.869,1.9603,.8075;-.0795,1.6874,1.309;.7144,-1.8196,-1.4683;1.0279,-2.6371,-1.8661;.1389,2.1443,-1.8331;-.4277,1.3941,-2.1679;.1391,2.83,-2.5071;.6269,-1.3641,2.9182;1.0646,-.5391,2.6222;1.2801,-1.8608,3.418;-1.2616,-.0272,-2.3992;-1.8712,-.1132,-1.6433;-.612,-.7442,-2.2715; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF5 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.6122810219 27 27 27 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) -0.0258130625 0.000000 0.975201 0.000000 0.977744 1.546222 0.000000 3.277159 2.682598 3.636555 0.000000 5.660084 5.377368 5.384263 3.630176 0.000000 3.202429 3.553280 2.341906 4.414926 4.296937 0.000000 2.633340 3.028143 3.124050 3.113942 5.225389 4.115478 0.000000 3.101236 3.489297 3.759482 3.661932 6.077959 5.006047 0.961970 0.000000 4.211867 4.540942 3.568791 4.556359 3.493201 1.625327 4.113913 5.050958 0.000000 4.161519 4.606709 3.671910 4.570342 3.865675 2.206935 3.540070 4.430022 0.979073 0.000000 1.638518 2.139453 2.199402 2.997054 5.324926 3.605231 1.001708 1.577169 3.990118 3.595198 0.000000 4.372390 4.506080 3.830871 4.008964 2.518285 2.130285 4.158490 5.114825 0.975245 1.556061 4.102515 0.000000 4.730015 4.480091 4.425203 3.033376 0.961700 3.424996 4.504047 5.393738 2.817297 3.228818 4.492919 1.870734 0.000000 4.267335 3.969488 4.162814 2.161388 1.573985 3.675999 3.783502 4.611788 3.184338 3.357483 3.850852 2.346396 0.995812 0.000000 3.702813 3.319758 3.993824 0.974807 3.161372 4.414260 2.858566 3.465762 4.210863 4.103236 3.027858 3.611126 2.665110 1.678728 0.000000 3.263566 3.105509 3.642821 1.543859 3.762980 4.239948 1.912574 2.524032 4.036591 3.734785 2.243469 3.629463 3.176176 2.251121 0.974312 0.000000 2.803892 3.103084 1.845727 4.477839 4.884945 1.003255 4.366539 5.183126 2.620531 3.151145 3.657226 3.008181 3.971075 4.143945 4.687647 4.543492 0.000000 3.495863 3.874691 2.520138 5.433356 5.651177 1.581464 5.151461 5.929461 3.115480 3.673220 4.426471 3.653249 4.777894 5.042870 5.646440 5.478089 0.961670 0.000000 2.824534 1.885085 3.123023 1.897152 4.691523 4.380205 4.090916 4.585397 5.131272 5.373140 3.502601 4.741631 3.963418 3.432718 2.832411 3.182707 4.021970 4.863370 0.000000 3.078992 2.262653 3.059828 2.276257 4.175521 3.840071 4.475864 5.118722 4.629969 5.037129 3.868453 4.206388 3.429633 3.134087 3.060790 3.506665 3.481616 4.296538 0.997968 0.000000 3.555982 2.581247 3.901492 2.603015 5.379201 5.244222 4.917774 5.310353 6.054733 6.328097 4.327213 5.641546 4.731309 4.222443 3.571962 3.989481 4.798810 5.575803 0.961485 1.580561 0.000000 4.377411 4.948632 4.234364 4.819262 4.881075 3.647201 2.755380 3.411681 2.763622 1.794966 3.219809 3.119228 4.326956 4.082086 4.212367 3.521362 4.410980 4.967003 5.926330 5.881180 6.874704 0.000000 3.684624 4.241796 3.730290 4.180471 4.950879 3.699080 1.790373 2.437838 3.148448 2.290793 2.345505 3.395071 4.317370 3.876139 3.644046 2.826833 4.300575 4.954608 5.282770 5.376810 6.206234 0.979633 0.000000 4.857627 5.545828 4.717918 5.676038 5.813141 4.197643 3.262804 3.742649 3.419889 2.459822 3.712909 3.930696 5.263000 5.039655 5.102353 4.345813 4.919159 5.346819 6.702017 6.686831 7.642766 0.960865 1.557707 0.000000 3.821458 3.317986 3.361641 3.344049 3.562961 3.073737 5.173791 5.988732 3.830406 4.511708 4.602120 3.395791 2.833985 3.055794 3.793123 4.253121 2.825539 3.512440 2.645265 1.664054 3.183955 5.799014 5.557738 6.607773 0.000000 4.159603 3.729315 3.720883 3.143645 2.597364 3.029670 5.006408 5.873740 3.352560 4.030808 4.605569 2.726753 1.905333 2.285907 3.363051 3.894699 3.102868 3.850267 3.028650 2.151925 3.667416 5.349016 5.195647 6.213003 0.974941 0.000000 3.381338 3.097937 2.725684 3.720376 3.967111 2.260014 4.930121 5.767048 3.311192 4.017325 4.277633 3.116629 3.131297 3.384939 4.106211 4.360865 1.887023 2.537022 3.016547 2.148768 3.659916 5.371413 5.177053 6.098980 0.975888 1.542235 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2808,1.4714,-1.7707;-1.115,1.5887,-1.2796;-.2664,.5242,-2.0126;-1.1099,1.4563,1.3998;-.4744,-1.8188,2.8307;.362,-1.6414,-1.3803;1.6007,2.0391,-.0179;1.8718,2.958,-.1051;1.3338,-2.064,-.148;2.0998,-1.4655,-.0314;.9397,1.8608,-.7492;.8134,-1.9853,.673;-.4571,-1.4563,1.9401;-.3569,-.4695,2.0289;-.3261,1.2056,1.9222;.4312,1.5473,1.4133;-.3348,-1.3202,-2.0267;-.2619,-1.8644,-2.8163;-2.4405,1.4067,.0484;-2.5715,.4187,-.0032;-3.3114,1.8141,.0577;3.2799,-.1339,.2057;2.7961,.7124,.109;4.0924,-.0484,-.3002;-2.4053,-1.2339,-.106;-1.8705,-1.5036,.6632;-1.8274,-1.3989,-.8749; 0.8085256 0.6561304 0.5917143 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= 306 RedAO= T EigKep= 3.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.292167458795 -688.292167459 1 6.860734768476e+02 -2.855514102423e+03 8.675619901572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT50.500S Thu Sep 29 19:49:29 2022 -19.14117 -19.13776 -19.13570 -19.13393 -19.12786 -19.11843 -19.11837 -19.11764 -19.10956 -1.03685 -1.03036 -1.02513 -1.02414 -1.01669 -1.00586 -1.00440 -0.99898 -0.99248 -0.55762 -0.55468 -0.55141 -0.54992 -0.54408 -0.52983 -0.52841 -0.52699 -0.52396 -0.45139 -0.43719 -0.42409 -0.41590 -0.40591 -0.39194 -0.38740 -0.38160 -0.35971 -0.33776 -0.33554 -0.33293 -0.33187 -0.32469 -0.32146 -0.31650 -0.31582 -0.30968 -0.00566 0.02237 0.03048 0.03379 0.04836 0.08657 0.08907 0.09568 0.09781 0.10442 0.10825 0.12425 0.13553 0.14067 0.14958 0.15081 0.15995 0.16288 0.16694 0.17511 0.18455 0.19637 0.20374 0.20825 0.21438 0.22091 0.22838 0.23037 0.23481 0.24095 0.24566 0.24764 0.25550 0.26270 0.26450 0.26784 0.27602 0.28138 0.28434 0.28629 0.29082 0.29819 0.30101 0.30462 0.31382 0.32697 0.33881 0.40411 0.42408 0.43447 0.44563 0.45580 0.46899 0.47697 0.50206 0.52351 0.52667 0.53808 0.55356 0.56117 0.57076 0.57519 0.57894 0.58997 0.60029 0.60468 0.61823 0.62594 0.64958 0.65257 0.66366 0.66804 0.92385 0.93544 0.94323 0.95772 0.96324 0.96911 0.98198 0.98908 1.00213 1.01648 1.01861 1.02496 1.03954 1.04259 1.04574 1.05326 1.05766 1.06167 1.07272 1.07871 1.08677 1.09719 1.10640 1.10991 1.11645 1.12349 1.16676 1.21618 1.23767 1.24993 1.27542 1.27767 1.28902 1.29197 1.29960 1.32609 1.33476 1.33934 1.35570 1.36618 1.36789 1.39150 1.40656 1.41647 1.44310 1.45713 1.46261 1.48388 1.48889 1.49580 1.50427 1.53810 1.54905 1.55776 1.56640 1.59081 1.59697 1.61451 1.63191 1.64033 1.69177 1.70408 1.72273 1.73691 1.75215 1.76552 1.78682 1.79042 1.80498 1.81316 1.83024 1.84174 2.01806 2.02597 2.03181 2.03899 2.04254 2.17271 2.19731 2.23184 2.25813 2.27456 2.29835 2.31646 2.32296 2.33790 2.37530 2.38335 2.39481 2.42766 2.47704 2.49768 2.51500 2.52381 2.53159 2.62699 2.63801 2.64199 2.67202 2.68346 2.70955 2.72480 2.75285 2.76780 2.78831 2.83346 2.85262 2.88775 3.05538 3.06652 3.07321 3.08499 3.10109 3.11323 3.12005 3.12900 3.13609 3.14182 3.15069 3.15538 3.16280 3.16597 3.19590 3.20623 3.21523 3.22957 3.28966 3.30376 3.30510 3.31362 3.32268 3.33768 3.34823 3.35671 3.37340 3.65547 3.66891 3.68080 3.69254 3.72161 3.74493 3.76076 3.76445 3.77874 3.88731 3.89535 3.90155 3.91288 3.92453 3.92640 3.93260 3.94064 3.94662 4.97260 4.99822 5.00079 5.00696 5.01515 5.02037 5.03230 5.03798 5.06586 5.37912 5.38775 5.39621 5.40108 5.41674 5.44234 5.46080 5.48555 5.49974 5.64834 5.66066 5.66850 5.67099 5.67520 5.68465 5.70326 5.73170 5.73861 49.87083 49.90435 49.90970 49.91439 49.91946 49.92746 49.94025 49.95789 49.96348 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 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 -0.643543 0.335679 0.366794 0.339697 0.304332 0.409157 -0.753871 0.297461 -0.683855 0.396146 0.412618 0.346862 -0.763964 0.414611 -0.644998 0.352640 -0.774496 0.304724 -0.771462 0.404767 0.312779 -0.669518 0.383735 0.270983 -0.627622 0.341891 0.338455 -0.00000 0.5540 1.5496 -0.7493 1.8082 -52.5097 -57.1619 -57.6462 1.4518 -4.9245 -0.1123 3.2629 -1.3892 -1.8736 1.4518 -4.9245 -0.1123 24.5891 34.1944 -0.7020 2.7177 45.6400 -15.8804 -4.0756 -46.4359 1.3616 0.7538 -924.1507 -794.3720 -583.5931 -78.4089 -79.3867 61.5965 0.5581 -7.9873 -0.1972 -308.1774 -315.8472 -223.8533 -2.0471 -3.9139 15.9376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-solo CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2921675 RMSD=2.667e-09 Dipole=0.6377649,0.2584852,0.1803629 Quadrupole=0.8770226,0.0868909,-0.9639136,-1.8557136,3.544582,-1.4703493 PG=C01 [X(H18O9)] 0 2.1474747388 0.480524266 -0.7488264129 0 1.6172954273 1.1399628768 -1.2336642293 0 1.7894256057 -0.3835739482 -1.0336406177 0 -0.5261774461 2.2457100901 -0.0592785432 0 -3.3603904844 0.0421790667 0.4791103253 0 0.2123235437 -2.0686058252 -0.6362226214 0 1.6170117269 0.9456922263 1.7882404335 0 2.2874966595 1.5206009074 2.1694432694 0 -0.7285443484 -2.2461878736 0.6771389913 0 -0.2709023132 -2.0366323423 1.5169217106 0 1.9047067161 0.7466850949 0.8495993375 0 -1.4532462712 -1.5975055175 0.6055732311 0 -2.4584814249 -0.0814019727 0.1690216961 0 -1.9293116433 0.6973441614 0.4933280227 0 -0.8689654108 1.9603135252 0.8074941199 0 -0.0794881605 1.6874470959 1.3090458962 0 0.7144130649 -1.8195746942 -1.4683344765 0 1.0279276829 -2.6370534339 -1.8661359262 0 0.1389249624 2.1442594662 -1.8331252589 0 -0.4277367858 1.3941002163 -2.1679315237 0 0.1391151706 2.8300110787 -2.507066876 0 0.6268737859 -1.3640614269 2.9181886266 0 1.0645709811 -0.539128199 2.6222385167 0 1.2801092216 -1.8607682232 3.4180154308 0 -1.2616027152 -0.02724925 -2.3992501105 0 -1.8712049232 -0.1131846924 -1.6432672609 0 -0.6120174047 -0.744244093 -2.2715178681 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1475,.4805,-.7488;1.6173,1.14,-1.2337;1.7894,-.3836,-1.0336;-.5262,2.2457,-.0593;-3.3604,.0422,.4791;.2123,-2.0686,-.6362;1.617,.9457,1.7882;2.2875,1.5206,2.1694;-.7285,-2.2462,.6771;-.2709,-2.0366,1.5169;1.9047,.7467,.8496;-1.4532,-1.5975,.6056;-2.4585,-.0814,.169;-1.9293,.6973,.4933;-.869,1.9603,.8075;-.0795,1.6874,1.309;.7144,-1.8196,-1.4683;1.0279,-2.6371,-1.8661;.1389,2.1443,-1.8331;-.4277,1.3941,-2.1679;.1391,2.83,-2.5071;.6269,-1.3641,2.9182;1.0646,-.5391,2.6222;1.2801,-1.8608,3.418;-1.2616,-.0272,-2.3992;-1.8712,-.1132,-1.6433;-.612,-.7442,-2.2715; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF5 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.6122810219 27 27 27 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) -0.0258130625 0.000000 0.975201 0.000000 0.977744 1.546222 0.000000 3.277159 2.682598 3.636555 0.000000 5.660084 5.377368 5.384263 3.630176 0.000000 3.202429 3.553280 2.341906 4.414926 4.296937 0.000000 2.633340 3.028143 3.124050 3.113942 5.225389 4.115478 0.000000 3.101236 3.489297 3.759482 3.661932 6.077959 5.006047 0.961970 0.000000 4.211867 4.540942 3.568791 4.556359 3.493201 1.625327 4.113913 5.050958 0.000000 4.161519 4.606709 3.671910 4.570342 3.865675 2.206935 3.540070 4.430022 0.979073 0.000000 1.638518 2.139453 2.199402 2.997054 5.324926 3.605231 1.001708 1.577169 3.990118 3.595198 0.000000 4.372390 4.506080 3.830871 4.008964 2.518285 2.130285 4.158490 5.114825 0.975245 1.556061 4.102515 0.000000 4.730015 4.480091 4.425203 3.033376 0.961700 3.424996 4.504047 5.393738 2.817297 3.228818 4.492919 1.870734 0.000000 4.267335 3.969488 4.162814 2.161388 1.573985 3.675999 3.783502 4.611788 3.184338 3.357483 3.850852 2.346396 0.995812 0.000000 3.702813 3.319758 3.993824 0.974807 3.161372 4.414260 2.858566 3.465762 4.210863 4.103236 3.027858 3.611126 2.665110 1.678728 0.000000 3.263566 3.105509 3.642821 1.543859 3.762980 4.239948 1.912574 2.524032 4.036591 3.734785 2.243469 3.629463 3.176176 2.251121 0.974312 0.000000 2.803892 3.103084 1.845727 4.477839 4.884945 1.003255 4.366539 5.183126 2.620531 3.151145 3.657226 3.008181 3.971075 4.143945 4.687647 4.543492 0.000000 3.495863 3.874691 2.520138 5.433356 5.651177 1.581464 5.151461 5.929461 3.115480 3.673220 4.426471 3.653249 4.777894 5.042870 5.646440 5.478089 0.961670 0.000000 2.824534 1.885085 3.123023 1.897152 4.691523 4.380205 4.090916 4.585397 5.131272 5.373140 3.502601 4.741631 3.963418 3.432718 2.832411 3.182707 4.021970 4.863370 0.000000 3.078992 2.262653 3.059828 2.276257 4.175521 3.840071 4.475864 5.118722 4.629969 5.037129 3.868453 4.206388 3.429633 3.134087 3.060790 3.506665 3.481616 4.296538 0.997968 0.000000 3.555982 2.581247 3.901492 2.603015 5.379201 5.244222 4.917774 5.310353 6.054733 6.328097 4.327213 5.641546 4.731309 4.222443 3.571962 3.989481 4.798810 5.575803 0.961485 1.580561 0.000000 4.377411 4.948632 4.234364 4.819262 4.881075 3.647201 2.755380 3.411681 2.763622 1.794966 3.219809 3.119228 4.326956 4.082086 4.212367 3.521362 4.410980 4.967003 5.926330 5.881180 6.874704 0.000000 3.684624 4.241796 3.730290 4.180471 4.950879 3.699080 1.790373 2.437838 3.148448 2.290793 2.345505 3.395071 4.317370 3.876139 3.644046 2.826833 4.300575 4.954608 5.282770 5.376810 6.206234 0.979633 0.000000 4.857627 5.545828 4.717918 5.676038 5.813141 4.197643 3.262804 3.742649 3.419889 2.459822 3.712909 3.930696 5.263000 5.039655 5.102353 4.345813 4.919159 5.346819 6.702017 6.686831 7.642766 0.960865 1.557707 0.000000 3.821458 3.317986 3.361641 3.344049 3.562961 3.073737 5.173791 5.988732 3.830406 4.511708 4.602120 3.395791 2.833985 3.055794 3.793123 4.253121 2.825539 3.512440 2.645265 1.664054 3.183955 5.799014 5.557738 6.607773 0.000000 4.159603 3.729315 3.720883 3.143645 2.597364 3.029670 5.006408 5.873740 3.352560 4.030808 4.605569 2.726753 1.905333 2.285907 3.363051 3.894699 3.102868 3.850267 3.028650 2.151925 3.667416 5.349016 5.195647 6.213003 0.974941 0.000000 3.381338 3.097937 2.725684 3.720376 3.967111 2.260014 4.930121 5.767048 3.311192 4.017325 4.277633 3.116629 3.131297 3.384939 4.106211 4.360865 1.887023 2.537022 3.016547 2.148768 3.659916 5.371413 5.177053 6.098980 0.975888 1.542235 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2808,1.4714,-1.7707;-1.115,1.5887,-1.2796;-.2664,.5242,-2.0126;-1.1099,1.4563,1.3998;-.4744,-1.8188,2.8307;.362,-1.6414,-1.3803;1.6007,2.0391,-.0179;1.8718,2.958,-.1051;1.3338,-2.064,-.148;2.0998,-1.4655,-.0314;.9397,1.8608,-.7492;.8134,-1.9853,.673;-.4571,-1.4563,1.9401;-.3569,-.4695,2.0289;-.3261,1.2056,1.9222;.4312,1.5473,1.4133;-.3348,-1.3202,-2.0267;-.2619,-1.8644,-2.8163;-2.4405,1.4067,.0484;-2.5715,.4187,-.0032;-3.3114,1.8141,.0577;3.2799,-.1339,.2057;2.7961,.7124,.109;4.0924,-.0484,-.3002;-2.4053,-1.2339,-.106;-1.8705,-1.5036,.6632;-1.8274,-1.3989,-.8749; 0.8085256 0.6561304 0.5917143 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= 306 RedAO= T EigKep= 3.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.292167458794 -688.292167459 1 6.860734768476e+02 -2.855514102423e+03 8.675619901572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. 1 Singlet-A 7.4846 165.65 0.0253 0.000 45 46 0.68861 45 48 0.11234 -688.017114588 2 Singlet-A 7.6162 162.79 0.0416 0.000 43 46 0.58537 44 46 0.37312 3 Singlet-A 7.6484 162.10 0.0537 0.000 43 46 -0.36512 44 46 0.57443 4 Singlet-A 7.7486 160.01 0.0486 0.000 41 46 0.14946 41 47 -0.11605 42 46 0.65535 5 Singlet-A 7.7899 159.16 0.0305 0.000 41 46 0.61839 41 47 -0.18363 42 46 -0.17957 6 Singlet-A 7.9898 155.18 0.0367 0.000 37 46 0.10458 38 46 0.14477 39 46 -0.31690 40 46 0.54141 40 48 0.10037 40 49 -0.15431 7 Singlet-A 8.0073 154.84 0.0319 0.000 37 46 -0.15640 39 46 0.52991 39 49 0.17023 40 46 0.34162 8 Singlet-A 8.0399 154.21 0.0256 0.000 37 46 0.33729 38 46 0.51309 38 47 0.14355 38 48 -0.14785 39 46 0.14949 40 46 -0.11723 9 Singlet-A 8.0718 153.60 0.0851 0.000 37 46 0.51968 37 47 -0.14835 38 46 -0.35622 38 47 -0.10417 38 48 0.10504 39 46 0.12568 10 Singlet-A 8.3252 148.93 0.0035 0.000 41 46 0.17196 45 47 0.64965 45 48 0.11541 45 50 0.12898 11 Singlet-A 8.4467 146.78 0.0026 0.000 43 47 0.61451 44 47 0.27682 12 Singlet-A 8.4951 145.95 0.0131 0.000 41 47 0.18004 41 50 0.10753 42 47 0.12902 44 47 -0.23081 45 48 -0.35124 45 49 0.46037 13 Singlet-A 8.5113 145.67 0.0256 0.000 42 47 -0.27138 43 47 -0.23004 44 47 0.50490 45 49 0.26895 14 Singlet-A 8.5339 145.28 0.0039 0.000 41 46 -0.16857 41 47 -0.34825 41 50 -0.18127 42 47 -0.11691 44 47 -0.17960 45 48 0.26618 45 49 0.37898 15 Singlet-A 8.5870 144.39 0.0100 0.000 41 46 0.11591 41 47 0.19694 42 47 0.33924 43 48 0.15911 44 48 -0.22170 45 47 -0.13167 45 48 0.38908 45 49 0.18024 16 Singlet-A 8.6032 144.11 0.0022 0.000 36 46 0.19876 41 47 0.14198 44 48 0.51674 44 49 0.19253 45 48 0.26037 17 Singlet-A 8.6451 143.42 0.0011 0.000 41 47 -0.31403 42 47 0.36055 43 47 -0.14554 43 48 0.25300 43 49 -0.13555 44 47 0.13679 44 48 0.18615 44 49 0.14445 45 48 -0.15245 18 Singlet-A 8.6560 143.24 0.0026 0.000 41 47 0.11406 42 47 -0.24231 42 49 -0.14297 43 48 0.57396 44 47 -0.12609 44 49 0.11220 19 Singlet-A 8.7252 142.10 0.0135 0.000 39 46 -0.13384 39 47 0.13079 39 48 0.11191 39 49 0.16100 42 47 -0.13714 42 49 0.18966 43 49 -0.31026 44 48 -0.20819 44 49 0.41283 20 Singlet-A 8.7355 141.93 0.0166 0.000 38 46 -0.10530 38 47 0.13360 38 48 -0.10127 40 48 -0.14033 40 49 0.17326 42 48 0.43846 43 49 -0.21236 44 48 0.11363 44 49 -0.30372 PT3651.900S Thu Sep 29 19:57:07 2022 -19.14117 -19.13776 -19.13570 -19.13393 -19.12786 -19.11843 -19.11837 -19.11764 -19.10956 -1.03685 -1.03036 -1.02513 -1.02414 -1.01669 -1.00586 -1.00440 -0.99898 -0.99248 -0.55762 -0.55468 -0.55141 -0.54992 -0.54408 -0.52983 -0.52841 -0.52699 -0.52396 -0.45139 -0.43719 -0.42409 -0.41590 -0.40591 -0.39194 -0.38740 -0.38160 -0.35971 -0.33776 -0.33554 -0.33293 -0.33187 -0.32469 -0.32146 -0.31650 -0.31582 -0.30968 -0.00566 0.02237 0.03048 0.03379 0.04836 0.08657 0.08907 0.09568 0.09781 0.10442 0.10825 0.12425 0.13553 0.14067 0.14958 0.15081 0.15995 0.16288 0.16694 0.17511 0.18455 0.19637 0.20374 0.20825 0.21438 0.22091 0.22838 0.23037 0.23481 0.24095 0.24566 0.24764 0.25550 0.26270 0.26450 0.26784 0.27602 0.28138 0.28434 0.28629 0.29082 0.29819 0.30101 0.30462 0.31382 0.32697 0.33881 0.40411 0.42408 0.43447 0.44563 0.45580 0.46899 0.47697 0.50206 0.52351 0.52667 0.53808 0.55356 0.56117 0.57076 0.57519 0.57894 0.58997 0.60029 0.60468 0.61823 0.62594 0.64958 0.65257 0.66366 0.66804 0.92385 0.93544 0.94323 0.95772 0.96324 0.96911 0.98198 0.98908 1.00213 1.01648 1.01861 1.02496 1.03954 1.04259 1.04574 1.05326 1.05766 1.06167 1.07272 1.07871 1.08677 1.09719 1.10640 1.10991 1.11645 1.12349 1.16676 1.21618 1.23767 1.24993 1.27542 1.27767 1.28902 1.29197 1.29960 1.32609 1.33476 1.33934 1.35570 1.36618 1.36789 1.39150 1.40656 1.41647 1.44310 1.45713 1.46261 1.48388 1.48889 1.49580 1.50427 1.53810 1.54905 1.55776 1.56640 1.59081 1.59697 1.61451 1.63191 1.64033 1.69177 1.70408 1.72273 1.73691 1.75215 1.76552 1.78682 1.79042 1.80498 1.81316 1.83024 1.84174 2.01806 2.02597 2.03181 2.03899 2.04254 2.17271 2.19731 2.23184 2.25813 2.27456 2.29835 2.31646 2.32296 2.33790 2.37530 2.38335 2.39481 2.42766 2.47704 2.49768 2.51500 2.52381 2.53159 2.62699 2.63801 2.64199 2.67202 2.68346 2.70955 2.72480 2.75285 2.76780 2.78831 2.83346 2.85262 2.88775 3.05538 3.06652 3.07321 3.08499 3.10109 3.11323 3.12005 3.12900 3.13609 3.14182 3.15069 3.15538 3.16280 3.16597 3.19590 3.20623 3.21523 3.22957 3.28966 3.30376 3.30510 3.31362 3.32268 3.33768 3.34823 3.35671 3.37340 3.65547 3.66891 3.68080 3.69254 3.72161 3.74493 3.76076 3.76445 3.77874 3.88731 3.89535 3.90155 3.91288 3.92453 3.92640 3.93260 3.94064 3.94662 4.97260 4.99822 5.00079 5.00696 5.01515 5.02037 5.03230 5.03798 5.06586 5.37912 5.38775 5.39621 5.40108 5.41674 5.44234 5.46080 5.48555 5.49974 5.64834 5.66066 5.66850 5.67099 5.67520 5.68465 5.70326 5.73170 5.73861 49.87083 49.90435 49.90970 49.91439 49.91946 49.92746 49.94025 49.95789 49.96348 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 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 -0.643543 0.335679 0.366794 0.339697 0.304332 0.409157 -0.753871 0.297461 -0.683855 0.396146 0.412618 0.346862 -0.763964 0.414611 -0.644998 0.352640 -0.774496 0.304724 -0.771462 0.404767 0.312779 -0.669518 0.383735 0.270983 -0.627622 0.341891 0.338455 -0.00000 0.5540 1.5496 -0.7493 1.8082 -52.5097 -57.1619 -57.6462 1.4518 -4.9245 -0.1123 3.2629 -1.3892 -1.8736 1.4518 -4.9245 -0.1123 24.5891 34.1944 -0.7020 2.7177 45.6400 -15.8804 -4.0756 -46.4359 1.3616 0.7538 -924.1507 -794.3720 -583.5931 -78.4089 -79.3867 61.5965 0.5581 -7.9873 -0.1972 -308.1774 -315.8472 -223.8533 -2.0471 -3.9139 15.9376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-solo CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2921675 RMSD=2.667e-09 PG=C01 [X(H18O9)] 0 2.1474747388 0.480524266 -0.7488264129 0 1.6172954273 1.1399628768 -1.2336642293 0 1.7894256057 -0.3835739482 -1.0336406177 0 -0.5261774461 2.2457100901 -0.0592785432 0 -3.3603904844 0.0421790667 0.4791103253 0 0.2123235437 -2.0686058252 -0.6362226214 0 1.6170117269 0.9456922263 1.7882404335 0 2.2874966595 1.5206009074 2.1694432694 0 -0.7285443484 -2.2461878736 0.6771389913 0 -0.2709023132 -2.0366323423 1.5169217106 0 1.9047067161 0.7466850949 0.8495993375 0 -1.4532462712 -1.5975055175 0.6055732311 0 -2.4584814249 -0.0814019727 0.1690216961 0 -1.9293116433 0.6973441614 0.4933280227 0 -0.8689654108 1.9603135252 0.8074941199 0 -0.0794881605 1.6874470959 1.3090458962 0 0.7144130649 -1.8195746942 -1.4683344765 0 1.0279276829 -2.6370534339 -1.8661359262 0 0.1389249624 2.1442594662 -1.8331252589 0 -0.4277367858 1.3941002163 -2.1679315237 0 0.1391151706 2.8300110787 -2.507066876 0 0.6268737859 -1.3640614269 2.9181886266 0 1.0645709811 -0.539128199 2.6222385167 0 1.2801092216 -1.8607682232 3.4180154308 0 -1.2616027152 -0.02724925 -2.3992501105 0 -1.8712049232 -0.1131846924 -1.6432672609 0 -0.6120174047 -0.744244093 -2.2715178681 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1475,.4805,-.7488;1.6173,1.14,-1.2337;1.7894,-.3836,-1.0336;-.5262,2.2457,-.0593;-3.3604,.0422,.4791;.2123,-2.0686,-.6362;1.617,.9457,1.7882;2.2875,1.5206,2.1694;-.7285,-2.2462,.6771;-.2709,-2.0366,1.5169;1.9047,.7467,.8496;-1.4532,-1.5975,.6056;-2.4585,-.0814,.169;-1.9293,.6973,.4933;-.869,1.9603,.8075;-.0795,1.6874,1.309;.7144,-1.8196,-1.4683;1.0279,-2.6371,-1.8661;.1389,2.1443,-1.8331;-.4277,1.3941,-2.1679;.1391,2.83,-2.5071;.6269,-1.3641,2.9182;1.0646,-.5391,2.6222;1.2801,-1.8608,3.418;-1.2616,-.0272,-2.3992;-1.8712,-.1132,-1.6433;-.612,-.7442,-2.2715; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF5 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 613.6122810219 27 27 27 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) -0.0258130625 0.000000 0.975201 0.000000 0.977744 1.546222 0.000000 3.277159 2.682598 3.636555 0.000000 5.660084 5.377368 5.384263 3.630176 0.000000 3.202429 3.553280 2.341906 4.414926 4.296937 0.000000 2.633340 3.028143 3.124050 3.113942 5.225389 4.115478 0.000000 3.101236 3.489297 3.759482 3.661932 6.077959 5.006047 0.961970 0.000000 4.211867 4.540942 3.568791 4.556359 3.493201 1.625327 4.113913 5.050958 0.000000 4.161519 4.606709 3.671910 4.570342 3.865675 2.206935 3.540070 4.430022 0.979073 0.000000 1.638518 2.139453 2.199402 2.997054 5.324926 3.605231 1.001708 1.577169 3.990118 3.595198 0.000000 4.372390 4.506080 3.830871 4.008964 2.518285 2.130285 4.158490 5.114825 0.975245 1.556061 4.102515 0.000000 4.730015 4.480091 4.425203 3.033376 0.961700 3.424996 4.504047 5.393738 2.817297 3.228818 4.492919 1.870734 0.000000 4.267335 3.969488 4.162814 2.161388 1.573985 3.675999 3.783502 4.611788 3.184338 3.357483 3.850852 2.346396 0.995812 0.000000 3.702813 3.319758 3.993824 0.974807 3.161372 4.414260 2.858566 3.465762 4.210863 4.103236 3.027858 3.611126 2.665110 1.678728 0.000000 3.263566 3.105509 3.642821 1.543859 3.762980 4.239948 1.912574 2.524032 4.036591 3.734785 2.243469 3.629463 3.176176 2.251121 0.974312 0.000000 2.803892 3.103084 1.845727 4.477839 4.884945 1.003255 4.366539 5.183126 2.620531 3.151145 3.657226 3.008181 3.971075 4.143945 4.687647 4.543492 0.000000 3.495863 3.874691 2.520138 5.433356 5.651177 1.581464 5.151461 5.929461 3.115480 3.673220 4.426471 3.653249 4.777894 5.042870 5.646440 5.478089 0.961670 0.000000 2.824534 1.885085 3.123023 1.897152 4.691523 4.380205 4.090916 4.585397 5.131272 5.373140 3.502601 4.741631 3.963418 3.432718 2.832411 3.182707 4.021970 4.863370 0.000000 3.078992 2.262653 3.059828 2.276257 4.175521 3.840071 4.475864 5.118722 4.629969 5.037129 3.868453 4.206388 3.429633 3.134087 3.060790 3.506665 3.481616 4.296538 0.997968 0.000000 3.555982 2.581247 3.901492 2.603015 5.379201 5.244222 4.917774 5.310353 6.054733 6.328097 4.327213 5.641546 4.731309 4.222443 3.571962 3.989481 4.798810 5.575803 0.961485 1.580561 0.000000 4.377411 4.948632 4.234364 4.819262 4.881075 3.647201 2.755380 3.411681 2.763622 1.794966 3.219809 3.119228 4.326956 4.082086 4.212367 3.521362 4.410980 4.967003 5.926330 5.881180 6.874704 0.000000 3.684624 4.241796 3.730290 4.180471 4.950879 3.699080 1.790373 2.437838 3.148448 2.290793 2.345505 3.395071 4.317370 3.876139 3.644046 2.826833 4.300575 4.954608 5.282770 5.376810 6.206234 0.979633 0.000000 4.857627 5.545828 4.717918 5.676038 5.813141 4.197643 3.262804 3.742649 3.419889 2.459822 3.712909 3.930696 5.263000 5.039655 5.102353 4.345813 4.919159 5.346819 6.702017 6.686831 7.642766 0.960865 1.557707 0.000000 3.821458 3.317986 3.361641 3.344049 3.562961 3.073737 5.173791 5.988732 3.830406 4.511708 4.602120 3.395791 2.833985 3.055794 3.793123 4.253121 2.825539 3.512440 2.645265 1.664054 3.183955 5.799014 5.557738 6.607773 0.000000 4.159603 3.729315 3.720883 3.143645 2.597364 3.029670 5.006408 5.873740 3.352560 4.030808 4.605569 2.726753 1.905333 2.285907 3.363051 3.894699 3.102868 3.850267 3.028650 2.151925 3.667416 5.349016 5.195647 6.213003 0.974941 0.000000 3.381338 3.097937 2.725684 3.720376 3.967111 2.260014 4.930121 5.767048 3.311192 4.017325 4.277633 3.116629 3.131297 3.384939 4.106211 4.360865 1.887023 2.537022 3.016547 2.148768 3.659916 5.371413 5.177053 6.098980 0.975888 1.542235 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2808,1.4714,-1.7707;-1.115,1.5887,-1.2796;-.2664,.5242,-2.0126;-1.1099,1.4563,1.3998;-.4744,-1.8188,2.8307;.362,-1.6414,-1.3803;1.6007,2.0391,-.0179;1.8718,2.958,-.1051;1.3338,-2.064,-.148;2.0998,-1.4655,-.0314;.9397,1.8608,-.7492;.8134,-1.9853,.673;-.4571,-1.4563,1.9401;-.3569,-.4695,2.0289;-.3261,1.2056,1.9222;.4312,1.5473,1.4133;-.3348,-1.3202,-2.0267;-.2619,-1.8644,-2.8163;-2.4405,1.4067,.0484;-2.5715,.4187,-.0032;-3.3114,1.8141,.0577;3.2799,-.1339,.2057;2.7961,.7124,.109;4.0924,-.0484,-.3002;-2.4053,-1.2339,-.106;-1.8705,-1.5036,.6632;-1.8274,-1.3989,-.8749; 0.8085256 0.6561304 0.5917143 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= 513 RedAO= T EigKep= 1.90D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.299506635938 -688.318885084088 -0.019378448149 -688.319005095628 -0.000120011541 -688.319075550648 -0.000070455020 -688.319088352027 -0.000012801379 -688.319088822500 -0.000000470473 -688.319088882408 -0.000000059909 -688.319088889831 -0.000000007423 -688.319088889876 -0.000000000044 -688.319088890 9 6.859994267963e+02 -2.855621798111e+03 8.677168144658e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1214.600S Thu Sep 29 19:59:39 2022 -19.13922 -19.13591 -19.13416 -19.13221 -19.12708 -19.11761 -19.11752 -19.11700 -19.10900 -1.03434 -1.02780 -1.02269 -1.02174 -1.01452 -1.00375 -1.00220 -0.99680 -0.99051 -0.55482 -0.55183 -0.54886 -0.54723 -0.54192 -0.52777 -0.52645 -0.52505 -0.52219 -0.45045 -0.43623 -0.42305 -0.41470 -0.40553 -0.39142 -0.38678 -0.38126 -0.35951 -0.33640 -0.33429 -0.33189 -0.33070 -0.32438 -0.32097 -0.31613 -0.31562 -0.30967 -0.00576 0.02160 0.02940 0.03254 0.04762 0.08560 0.08824 0.09511 0.09723 0.10464 0.10887 0.12422 0.13493 0.13984 0.14839 0.14948 0.15881 0.16184 0.16576 0.17359 0.18338 0.19551 0.20048 0.20554 0.21152 0.21661 0.22423 0.22575 0.23190 0.23713 0.24268 0.24515 0.25171 0.25924 0.26213 0.26426 0.27516 0.27591 0.27957 0.28351 0.28625 0.29550 0.29653 0.30182 0.30723 0.32023 0.33211 0.38395 0.40138 0.41851 0.42843 0.44046 0.45160 0.45410 0.47259 0.48135 0.49547 0.50344 0.51108 0.51892 0.52564 0.53141 0.53643 0.54252 0.54997 0.55251 0.55950 0.57337 0.57983 0.58107 0.59268 0.60302 0.62764 0.63846 0.64587 0.65210 0.66566 0.67240 0.68961 0.69639 0.70386 0.70649 0.72621 0.73925 0.75838 0.76700 0.78087 0.80393 0.81486 0.82523 0.83397 0.83776 0.84437 0.85174 0.85799 0.86369 0.87358 0.87912 0.88317 0.89816 0.90269 0.90733 0.91769 0.92056 0.93287 0.93896 0.94693 0.95001 0.96049 0.96915 0.97247 0.98196 0.99096 0.99688 1.00334 1.00474 1.01474 1.02001 1.02995 1.04123 1.05085 1.05613 1.06176 1.06971 1.07431 1.08512 1.09146 1.09951 1.10286 1.11355 1.12300 1.12705 1.14404 1.15761 1.16467 1.18145 1.18774 1.19946 1.20497 1.21600 1.22357 1.22666 1.23900 1.24215 1.25031 1.25872 1.26980 1.28525 1.28904 1.30485 1.30787 1.35030 1.35517 1.36956 1.38301 1.39689 1.39937 1.41287 1.41618 1.42347 1.42770 1.44818 1.46011 1.46985 1.47708 1.49500 1.51026 1.51741 1.52675 1.53804 1.54496 1.56167 1.56846 1.59054 1.59498 1.62017 1.62433 1.65405 1.67318 1.70140 1.70649 1.71884 1.73116 1.76708 1.77908 1.81523 1.83398 1.87569 1.90108 1.91143 1.98500 1.99778 2.03095 2.05411 2.06350 2.09454 2.11660 2.14168 2.17095 2.17443 2.19417 2.20332 2.21935 2.25239 2.26632 2.28736 2.31339 2.68875 2.69469 2.70578 2.72115 2.74014 2.74918 2.75495 2.77301 2.78470 2.81753 2.84350 2.86959 2.88632 2.90375 2.95065 2.99711 3.01475 3.04277 3.07545 3.11410 3.12570 3.16269 3.17748 3.19105 3.19867 3.22012 3.22931 3.24980 3.26423 3.27510 3.28403 3.29767 3.32568 3.32735 3.33886 3.36183 3.36913 3.39064 3.39260 3.40257 3.41002 3.41589 3.42601 3.42647 3.43776 3.44269 3.45317 3.45423 3.46922 3.48280 3.48976 3.49648 3.49773 3.51371 3.52304 3.52745 3.53760 3.54186 3.56687 3.57982 3.58627 3.60893 3.61548 3.78439 3.81317 3.81625 3.82553 3.83525 3.89190 3.92157 3.93770 3.95883 3.99908 4.02457 4.02969 4.04321 4.05484 4.11710 4.12934 4.14405 4.15569 4.15993 4.18931 4.19399 4.19812 4.21982 4.25149 4.26327 4.29174 4.30638 4.32688 4.33321 4.34214 4.35993 4.36473 4.36936 4.37622 4.38520 4.39542 4.63678 4.63797 4.64347 4.64890 4.65196 4.70421 4.72654 4.73602 4.75907 4.80681 4.83188 4.83488 4.85823 4.86291 4.87881 4.88251 4.88396 4.92023 5.07763 5.09000 5.09860 5.10876 5.12098 5.12793 5.13607 5.15261 5.15764 5.16669 5.18211 5.18918 5.21149 5.21980 5.23192 5.24335 5.24952 5.26321 5.27582 5.27868 5.28698 5.30089 5.30610 5.33223 5.34067 5.34799 5.35457 5.36536 5.37915 5.39046 5.39550 5.40303 5.41200 5.41753 5.43394 5.44175 5.46102 5.47269 5.48002 5.49213 5.50486 5.51502 5.52160 5.53331 5.53744 5.55418 5.56287 5.57821 5.58514 5.58893 5.59231 5.59792 5.60303 5.61437 5.61603 5.64193 5.65654 5.66593 5.70395 5.72639 5.74564 5.74783 5.76268 5.77880 5.78398 5.79761 5.82908 5.84536 5.86516 5.88267 5.89179 5.90328 6.90462 6.91163 6.93084 6.94140 6.97688 7.00063 7.00765 7.01280 7.01937 7.02683 7.03382 7.05606 7.05640 7.07098 7.10086 7.11955 7.12679 7.18250 14.34833 14.35930 14.36238 14.36454 14.37050 14.38991 14.39702 14.40502 14.41120 14.41474 14.41655 14.42171 14.42611 14.42840 14.43976 14.44120 14.44940 14.45577 14.46226 14.46942 14.47263 14.48054 14.48837 14.49675 14.50509 14.50883 14.51010 14.65955 14.66239 14.66606 14.67130 14.67732 14.68422 14.69535 14.70118 14.70429 15.02691 15.03541 15.04089 15.04588 15.06997 15.08138 15.08338 15.08653 15.08872 49.99678 50.02042 50.02462 50.03135 50.03813 50.06012 50.07654 50.08433 50.09771 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 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 -0.699603 0.333171 0.370027 0.329994 0.264954 0.502747 -0.766426 0.251827 -0.747550 0.412011 0.505508 0.353211 -0.744492 0.483167 -0.679912 0.352123 -0.770515 0.264123 -0.730045 0.459602 0.269613 -0.671366 0.421028 0.231083 -0.661298 0.327610 0.339407 -0.00000 0.5163 1.4590 -0.6835 1.6918 -52.2225 -56.6223 -57.1168 1.3234 -4.6172 -0.1143 3.0981 -1.3018 -1.7963 1.3234 -4.6172 -0.1143 23.1546 32.9764 -0.5890 2.6267 43.3239 -14.9911 -3.8975 -44.8095 1.2076 0.8012 -921.9174 -790.3318 -579.1315 -77.2859 -75.8057 58.7714 -0.3265 -7.7326 0.0247 -305.8335 -314.9099 -222.0075 -1.5226 -4.1454 15.9628 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 29-Sep-2022 0 Single Point 9Agua-solo CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3190889 RMSD=8.364e-09 Dipole=0.5932398,0.2481427,0.1718327 Quadrupole=0.8043816,0.0942835,-0.8986652,-1.7293229,3.32388,-1.4148362 PG=C01 [X(H18O9)] 0 2.1474747388 0.480524266 -0.7488264129 0 1.6172954273 1.1399628768 -1.2336642293 0 1.7894256057 -0.3835739482 -1.0336406177 0 -0.5261774461 2.2457100901 -0.0592785432 0 -3.3603904844 0.0421790667 0.4791103253 0 0.2123235437 -2.0686058252 -0.6362226214 0 1.6170117269 0.9456922263 1.7882404335 0 2.2874966595 1.5206009074 2.1694432694 0 -0.7285443484 -2.2461878736 0.6771389913 0 -0.2709023132 -2.0366323423 1.5169217106 0 1.9047067161 0.7466850949 0.8495993375 0 -1.4532462712 -1.5975055175 0.6055732311 0 -2.4584814249 -0.0814019727 0.1690216961 0 -1.9293116433 0.6973441614 0.4933280227 0 -0.8689654108 1.9603135252 0.8074941199 0 -0.0794881605 1.6874470959 1.3090458962 0 0.7144130649 -1.8195746942 -1.4683344765 0 1.0279276829 -2.6370534339 -1.8661359262 0 0.1389249624 2.1442594662 -1.8331252589 0 -0.4277367858 1.3941002163 -2.1679315237 0 0.1391151706 2.8300110787 -2.507066876 0 0.6268737859 -1.3640614269 2.9181886266 0 1.0645709811 -0.539128199 2.6222385167 0 1.2801092216 -1.8607682232 3.4180154308 0 -1.2616027152 -0.02724925 -2.3992501105 0 -1.8712049232 -0.1131846924 -1.6432672609 0 -0.6120174047 -0.744244093 -2.2715178681