Gaussian 16 GINC-PIMPOLLAR PAULAPLA Optimization benomyl CONF89 water EM64L-G16RevC.01 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266861/Gau-24883.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266861/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization benomyl CONF89 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2182 1.3323 1.4241 1.2212 1.4048 1.3825 1.4253 1.4491 1.3277 1.018 1.3778 1.3413 1.0101 1.3052 1.3567 1.5231 1.5254 1.0945 1.0933 1.09 1.089 1.3923 1.3868 1.523 1.094 1.0924 1.3812 1.3902 1.0764 1.3872 1.0813 1.0907 1.0906 1.0919 1.3923 1.0814 1.0813 1.0901 1.0865 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 117.1205 108.7124 123.3689 127.8489 122.6073 118.7609 117.2642 110.7568 126.7638 122.4794 119.5365 113.1576 109.1568 108.7982 109.5484 109.3704 106.596 112.3734 107.2271 109.1868 110.6731 110.4612 106.7081 106.2336 133.5342 120.2189 114.1796 109.4374 108.28 109.5783 109.022 106.0166 107.156 130.099 122.743 107.1401 122.7992 130.0606 118.3612 125.9099 115.708 117.3462 122.419 120.2347 116.9686 121.2084 121.8227 112.3464 110.9665 111.2846 106.9849 107.5562 107.456 121.9357 118.6399 119.4244 120.7854 119.4917 119.7228 122.4147 109.5806 128.0046 111.8056 105.9044 111.7845 108.9606 109.3317 108.935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 -0.2943 179.7982 61.7812 -179.6712 -61.1659 0.0278 -178.5935 -177.1481 4.2307 -0.2153 179.8351 176.7976 -3.152 7.2506 -171.1869 -169.3613 12.2012 98.634 -139.5401 -24.2882 -67.6416 54.1842 169.4362 6.9914 -174.7062 173.4601 -8.2375 -0.3114 179.1877 179.7186 -0.7822 0.3269 -179.7284 -179.7016 0.243 178.65 -1.287 -179.5357 0.5634 179.8754 60.0321 -57.9217 57.6096 -62.2337 179.8125 -58.3445 -178.1878 63.8583 -62.4204 60.8072 175.9396 59.6266 -177.1458 -62.0133 176.1211 -60.6514 54.4811 0.1655 -179.379 179.0088 -0.5358 178.9113 -1.0045 0.4433 -179.4725 65.6564 -174.6241 -55.0175 -57.4948 62.2247 -178.1688 -173.1134 -53.3938 66.2127 -179.222 0.575 0.2091 -179.994 -0.0613 179.9365 179.8565 -0.1457 0.1827 -179.9866 -179.6129 0.2178 -0.2588 179.9109 179.7434 -0.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 591 A 570 A 900 591 1675.7387101485 39 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=131 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= 570 RedAO= T EigKep= 1.27D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.21D-07 NBFU= 568 Berny optimization. local minimum Step number 32 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00252 0.00316 0.00387 0.00426 0.00456 0.01164 0.01476 0.01744 0.01948 0.02083 0.02145 0.02155 0.02205 0.02221 0.02228 0.02246 0.02283 0.02299 0.02323 0.02507 0.02594 0.02816 0.02975 0.03458 0.03602 0.04355 0.04785 0.04881 0.05228 0.05475 0.05514 0.05601 0.08421 0.08628 0.09697 0.10166 0.10739 0.11716 0.12233 0.12375 0.12920 0.13353 0.15753 0.15849 0.15970 0.15990 0.16001 0.16006 0.16014 0.16020 0.16046 0.16112 0.16210 0.21532 0.21588 0.21992 0.22021 0.22567 0.22593 0.23614 0.24286 0.24356 0.24650 0.24887 0.25033 0.25242 0.27069 0.29512 0.29945 0.30169 0.30956 0.33794 0.34273 0.34359 0.34471 0.34525 0.34605 0.34736 0.34757 0.34798 0.34804 0.34926 0.35172 0.35518 0.35831 0.35842 0.35866 0.36513 0.37631 0.39342 0.40886 0.43168 0.43502 0.44637 0.45625 0.46083 0.46528 0.46981 0.47503 0.48001 0.48121 0.51037 0.53135 0.54884 0.57581 0.60294 0.78674 0.87617 0.93808 0.95619 -8.46156066e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.32447 2.55806 2.72997 2.33098 2.68035 2.63879 2.71946 2.76608 2.52288 1.92849 2.62389 2.55344 1.91568 2.48859 2.57358 2.89495 2.89889 2.07162 2.06861 2.05936 2.06349 2.64726 2.63078 2.89543 2.07266 2.06946 2.62160 2.64018 2.03605 2.63465 2.04600 2.06666 2.06729 2.06976 2.64560 2.04761 2.04741 2.06169 2.05587 2.06169 2.02999 1.89100 2.15889 2.23282 2.11846 2.10160 2.04343 1.93371 2.23330 2.11615 2.08082 1.97349 1.90113 1.89133 1.91513 1.91102 1.86869 1.96728 1.85809 1.89538 1.93801 1.92325 1.87846 1.85828 2.32393 2.10093 1.99047 1.90467 1.89094 1.91298 1.90408 1.85581 1.86989 2.27385 2.13944 1.87189 2.14825 2.26305 2.07076 2.18701 2.02524 2.04803 2.12164 2.11351 2.04220 2.11014 2.13085 1.95330 1.93660 1.93446 1.87545 1.87997 1.88106 2.12646 2.07157 2.08515 2.10930 2.08452 2.08936 2.12612 1.91682 2.24024 1.92800 1.83744 1.92823 1.92426 1.92022 1.92435 0.00174 -3.13854 1.06450 -3.14158 -1.06426 0.00021 -3.13130 -3.11031 0.04137 -0.00238 3.13953 3.10644 -0.03484 0.05644 -3.06617 -3.04776 0.11281 1.38856 -2.76576 -0.74760 -1.53493 0.59393 2.61210 0.12295 -3.03906 3.05340 -0.10861 -0.00361 3.13377 -3.13687 0.00051 0.00372 -3.13822 3.13763 -0.00431 -3.14102 0.00097 -3.14042 0.00260 -3.08264 1.11745 -0.96222 1.06647 -1.01662 -3.09630 -0.96079 -3.04388 1.15963 -1.13456 1.01104 3.02471 0.99167 3.13727 -1.13224 3.03790 -1.09969 0.91398 0.00199 -3.13580 3.13505 -0.00273 3.13292 -0.00909 0.00254 -3.13946 1.12371 -3.06469 -0.97536 -1.01735 1.07743 -3.11642 -3.04283 -0.94804 1.14128 -3.13599 0.00382 0.00083 3.14064 -0.00063 3.14104 3.14137 -0.00014 0.00113 -3.14141 -3.13866 0.00199 -0.00124 3.14130 3.14028 -0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 -0.00002 -0.00009 0.00027 -0.00022 0.00041 0.00008 0.00040 0.00065 0.00025 0.00029 0.00029 -0.00000 -0.00009 0.00039 0.00017 0.00006 0.00003 0.00008 0.00001 -0.00017 -0.00008 -0.00024 0.00005 0.00001 0.00002 -0.00002 0.00011 0.00011 0.00018 -0.00000 0.00002 0.00003 0.00004 0.00006 -0.00000 0.00002 0.00007 -0.00001 0.00008 0.00025 0.00012 0.00001 -0.00058 -0.00067 -0.00316 -0.00234 0.00005 -0.00028 0.00021 -0.00004 0.00020 -0.00018 -0.00012 -0.00004 0.00005 0.00008 -0.00050 0.00008 -0.00022 0.00008 0.00049 0.00006 0.00015 -0.00063 0.00043 -0.00011 -0.00017 -0.00005 0.00005 0.00007 0.00024 -0.00006 0.00025 -0.00020 -0.00026 -0.00046 0.00072 -0.00007 0.00066 -0.00063 -0.00018 -0.00013 0.00031 -0.00011 0.00004 0.00007 -0.00008 -0.00011 -0.00011 0.00026 0.00003 0.00003 -0.00013 0.00014 -0.00001 0.00018 -0.00009 -0.00008 -0.00000 -0.00004 0.00004 0.00004 0.00003 0.00003 0.00015 -0.00023 -0.00000 0.00014 0.00005 -0.00006 0.00015 0.00018 0.00061 0.00531 0.01222 0.01693 -0.00158 -0.00307 -0.01381 -0.01530 0.01825 0.02023 0.03220 0.03418 -0.00417 -0.00431 -0.00431 0.02690 0.02676 0.02676 0.01393 0.01179 -0.01628 -0.01842 -0.00162 -0.00370 0.00122 -0.00087 0.00199 0.00361 -0.00063 0.00099 -0.00247 -0.00431 -0.00339 -0.00349 -0.00095 -0.00078 -0.00122 -0.00091 -0.00073 -0.00118 -0.00084 -0.00067 -0.00111 -0.00089 -0.00103 -0.00087 -0.00101 -0.00115 -0.00099 -0.00091 -0.00105 -0.00089 0.00058 0.00246 -0.00342 -0.00153 -0.00361 -0.00361 0.00163 0.00163 -0.00020 0.00000 -0.00011 0.00007 0.00027 0.00016 -0.00029 -0.00009 -0.00020 0.00264 0.00210 0.00027 -0.00027 -0.00058 -0.00028 -0.00058 -0.00028 0.00080 0.00016 0.00135 0.00070 -0.00066 -0.00001 -0.00095 -0.00031 -0.00007 0.00003 0.00009 -0.00027 0.00022 -0.00041 -0.00008 -0.00040 -0.00064 -0.00025 -0.00029 -0.00029 0.00000 0.00009 -0.00039 -0.00017 -0.00007 -0.00003 -0.00008 -0.00002 0.00017 0.00008 0.00024 -0.00006 -0.00001 -0.00002 0.00002 -0.00011 -0.00012 -0.00018 0.00000 -0.00002 -0.00003 -0.00004 -0.00006 0.00000 -0.00002 -0.00007 0.00001 -0.00008 -0.00026 -0.00013 -0.00004 0.00054 0.00052 0.00300 0.00215 -0.00006 0.00029 -0.00021 0.00002 -0.00022 0.00018 0.00012 0.00005 -0.00006 -0.00007 0.00051 -0.00008 0.00021 -0.00008 -0.00050 -0.00006 -0.00014 0.00061 -0.00043 0.00011 0.00016 0.00006 -0.00005 -0.00006 -0.00023 0.00006 -0.00025 0.00020 0.00027 0.00046 -0.00073 0.00006 -0.00066 0.00064 0.00018 0.00013 -0.00031 0.00011 -0.00004 -0.00007 0.00008 0.00011 0.00011 -0.00026 -0.00004 -0.00003 0.00013 -0.00014 0.00001 -0.00018 0.00010 0.00008 -0.00000 0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00015 0.00022 0.00001 -0.00017 -0.00007 0.00009 -0.00012 -0.00015 -0.00061 -0.00534 -0.01232 -0.01705 0.00158 0.00310 0.01392 0.01543 -0.01827 -0.02028 -0.03235 -0.03436 0.00411 0.00427 0.00426 -0.02715 -0.02699 -0.02700 -0.01408 -0.01191 0.01629 0.01846 0.00161 0.00371 -0.00122 0.00087 -0.00198 -0.00363 0.00063 -0.00102 0.00247 0.00435 0.00351 0.00362 0.00108 0.00089 0.00134 0.00103 0.00085 0.00130 0.00095 0.00076 0.00122 0.00091 0.00104 0.00088 0.00103 0.00116 0.00100 0.00094 0.00107 0.00091 -0.00057 -0.00246 0.00344 0.00155 0.00362 0.00363 -0.00164 -0.00164 0.00013 -0.00006 0.00005 -0.00011 -0.00031 -0.00019 0.00023 0.00003 0.00015 -0.00265 -0.00210 -0.00028 0.00027 0.00058 0.00028 0.00058 0.00028 -0.00080 -0.00015 -0.00136 -0.00071 0.00066 0.00001 0.00096 0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00003 0.00003 -0.00000 -0.00002 -0.00010 -0.00012 -0.00000 0.00003 0.00010 0.00013 -0.00003 -0.00005 -0.00015 -0.00018 -0.00007 -0.00006 -0.00006 -0.00023 -0.00022 -0.00023 -0.00015 -0.00012 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00004 0.00012 0.00013 0.00012 0.00011 0.00012 0.00013 0.00011 0.00012 0.00011 0.00010 0.00011 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00003 -0.00006 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 2.32446 2.55807 2.72996 2.33098 2.68035 2.63879 2.71946 2.76608 2.52289 1.92849 2.62389 2.55344 1.91568 2.48859 2.57358 2.89495 2.89889 2.07162 2.06860 2.05935 2.06349 2.64725 2.63077 2.89543 2.07266 2.06946 2.62160 2.64018 2.03605 2.63465 2.04600 2.06666 2.06729 2.06975 2.64559 2.04761 2.04741 2.06169 2.05587 2.06169 2.02999 1.89099 2.15889 2.23282 2.11849 2.10161 2.04342 1.93371 2.23331 2.11614 2.08080 1.97348 1.90113 1.89133 1.91514 1.91101 1.86870 1.96730 1.85810 1.89537 1.93801 1.92324 1.87846 1.85828 2.32393 2.10093 1.99046 1.90465 1.89095 1.91299 1.90409 1.85582 1.86990 2.27385 2.13944 1.87189 2.14825 2.26305 2.07076 2.18701 2.02525 2.04803 2.12165 2.11351 2.04220 2.11014 2.13085 1.95329 1.93660 1.93446 1.87546 1.87997 1.88107 2.12646 2.07157 2.08515 2.10930 2.08452 2.08936 2.12612 1.91683 2.24024 1.92800 1.83744 1.92824 1.92426 1.92021 1.92435 0.00170 -3.13857 1.06453 -3.14155 -1.06422 0.00021 -3.13132 -3.11042 0.04124 -0.00238 3.13956 3.10654 -0.03471 0.05641 -3.06623 -3.04791 0.11264 1.38849 -2.76582 -0.74766 -1.53516 0.59371 2.61187 0.12280 -3.03918 3.05341 -0.10857 -0.00361 3.13378 -3.13688 0.00052 0.00373 -3.13824 3.13764 -0.00434 -3.14102 0.00101 -3.14029 0.00273 -3.08252 1.11757 -0.96210 1.06659 -1.01651 -3.09617 -0.96068 -3.04378 1.15974 -1.13453 1.01105 3.02473 0.99169 3.13728 -1.13223 3.03793 -1.09967 0.91401 0.00199 -3.13580 3.13507 -0.00272 3.13293 -0.00906 0.00253 -3.13947 1.12365 -3.06475 -0.97542 -1.01740 1.07740 -3.11646 -3.04289 -0.94809 1.14124 -3.13601 0.00381 0.00082 3.14064 -0.00062 3.14104 3.14137 -0.00015 0.00113 -3.14141 -3.13867 0.00198 -0.00124 3.14130 3.14028 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000818 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.585297e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2301 1.3537 1.4446 1.2335 1.4184 1.3964 1.4391 1.4637 1.3351 1.0205 1.3885 1.3512 1.0137 1.3169 1.3619 1.5319 1.534 1.0963 1.0947 1.0898 1.092 1.4009 1.3921 1.5322 1.0968 1.0951 1.3873 1.3971 1.0774 1.3942 1.0827 1.0936 1.094 1.0953 1.4 1.0835 1.0834 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.31 108.3461 123.6952 127.9311 121.3789 120.4129 117.08 110.7935 127.9585 121.2462 119.2221 113.0729 108.9266 108.3651 109.729 109.4933 107.0682 112.7171 106.4609 108.5971 111.0397 110.1942 107.6279 106.4717 133.1514 120.3745 114.0455 109.1294 108.3431 109.6059 109.0957 106.3303 107.137 130.2818 122.5807 107.2512 123.0856 129.6632 118.6458 125.3064 116.0378 117.3436 121.5611 121.0952 117.0094 120.9019 122.0887 111.9156 110.9589 110.8365 107.4554 107.7144 107.7769 121.8374 118.6921 119.4705 120.8542 119.4341 119.7116 121.8178 109.8258 128.3563 110.4661 105.2775 110.4797 110.2522 110.0203 110.2569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.0996 -179.8253 60.9915 -179.9993 -60.9774 0.0118 -179.41 -178.2078 2.3703 -0.1364 179.8818 177.9857 -1.9962 3.2335 -175.6789 -174.6239 6.4637 79.5588 -158.4665 -42.8343 -87.9449 34.0298 149.662 7.0444 -174.1252 174.9468 -6.2228 -0.2067 179.552 -179.7294 0.0294 0.2132 -179.8066 179.7729 -0.2468 -179.9671 0.0554 -179.9326 0.1488 -176.6225 64.0254 -55.1313 61.1041 -58.248 -177.4047 -55.049 -174.4012 66.4421 -65.0054 57.9283 173.3033 56.8185 179.7522 -64.8728 174.0586 -63.0076 52.3673 0.1138 -179.6678 179.6249 -0.1567 179.503 -0.5206 0.1455 -179.878 64.3838 -175.5937 -55.8841 -58.2901 61.7324 -178.558 -174.3414 -54.3188 65.3908 -179.6791 0.2188 0.0473 179.9452 -0.036 179.9683 179.9875 -0.0083 0.0648 -179.9896 -179.8318 0.1138 -0.0712 179.9834 179.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0355712151 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.170093 0.000000 6.270523 2.238482 0.000000 2.272718 4.554399 4.139926 0.000000 2.268115 4.268847 5.003174 2.331550 0.000000 4.434664 4.150335 2.695547 2.191700 4.152108 0.000000 4.162170 2.197126 2.317847 2.360020 2.685974 2.399177 0.000000 3.694241 5.319002 6.612297 4.498205 2.469806 6.218029 4.461662 0.000000 2.835944 5.158700 6.264187 3.700923 1.449056 5.592300 3.971042 1.523137 0.000000 2.782119 5.680496 4.784165 1.404764 3.643608 2.229034 3.513659 5.718190 4.919522 0.000000 4.805744 6.587508 8.060037 5.941428 3.830763 7.731831 5.935655 1.525427 2.544466 7.112604 0.000000 4.117307 5.463056 4.061772 2.237309 4.548035 1.377771 3.515453 6.653654 5.937520 1.392344 8.122870 0.000000 3.574482 3.420823 2.757547 1.382519 2.861781 1.341329 1.305163 4.934950 4.295918 2.265138 6.442232 2.237704 0.000000 1.218247 4.964428 5.134984 1.425299 1.327725 3.581228 2.964824 3.352455 2.436425 2.491461 4.691495 3.609496 2.522095 0.000000 2.871793 7.032989 6.159194 2.565214 4.449391 3.543668 4.846561 6.345672 5.509766 1.386812 7.602976 2.409471 3.635568 3.150406 0.000000 5.196099 6.646749 4.969199 3.565656 5.892988 2.501481 4.828726 7.972257 7.257107 2.434467 9.424700 1.381197 3.586412 4.873172 2.837642 0.000000 5.770310 6.729272 8.460134 6.730724 4.434994 8.431492 6.411907 2.559221 3.105266 7.990525 1.522995 8.945369 7.096057 5.515515 8.562967 10.289460 0.000000 4.245535 7.977718 6.778033 3.746256 5.798290 4.082680 5.851904 7.704768 6.896372 2.372126 8.970548 2.726376 4.565066 4.516196 1.390154 2.416545 9.950953 0.000000 5.223451 7.820805 6.287846 4.136307 6.405617 3.693464 5.852346 8.419276 7.654948 2.764136 9.787306 2.360029 4.554127 5.219971 2.432814 1.387172 10.728959 1.392280 0.000000 5.510629 1.332323 1.221217 3.591774 3.966526 2.841550 1.356726 5.474775 5.141566 4.548936 6.894314 4.182276 2.300009 4.319689 5.929278 5.327435 7.246187 6.772290 6.529770 0.000000 7.580687 1.424132 2.646761 5.873525 5.688655 5.119137 3.523678 6.582545 6.521789 6.898328 7.764040 6.487911 4.640264 6.375056 8.275312 7.541401 7.798718 9.117648 8.806805 2.352265 0.000000 4.357708 4.508436 6.011194 4.641203 2.702598 6.049584 4.044349 1.094545 2.147588 5.952143 2.154598 6.695360 4.764038 3.744192 6.775183 8.043931 2.805831 8.100025 8.656643 4.851621 5.681031 0.000000 3.353721 5.638575 6.648845 4.267375 2.702108 5.995897 4.549841 1.093286 2.142057 5.343114 2.151391 6.302257 4.814953 3.184969 5.879821 7.554786 3.487552 7.191966 7.927563 5.608280 6.914111 1.754104 0.000000 3.707174 5.125610 6.460339 4.342599 2.055060 6.079127 4.256436 2.163359 1.089952 5.603733 2.804870 6.538457 4.765419 3.208339 6.253500 7.873105 2.784129 7.625323 8.335279 5.295409 6.416757 2.503265 3.054425 0.000000 2.479153 6.158028 7.079158 3.969946 2.079195 6.053339 4.761535 2.160018 1.089044 4.981885 2.785106 6.164587 4.842964 2.564076 5.299146 7.402002 3.448958 6.681250 7.604501 6.016229 7.543680 3.056347 2.504363 1.748293 0.000000 4.614540 7.415354 8.725314 6.127989 4.133898 8.086372 6.509677 2.152747 2.794376 7.168467 1.093960 8.303152 6.835700 4.775058 7.461946 9.548149 2.152408 8.815140 9.757582 7.587113 8.658515 3.056439 2.481312 3.162954 2.591025 0.000000 5.513570 6.944857 8.445482 6.565774 4.601566 8.242290 6.447592 2.136757 3.467222 7.714382 1.092436 8.666709 6.990175 5.400567 8.222516 9.949965 2.144174 9.556843 10.336149 7.309615 8.031932 2.475463 2.423356 3.804446 3.755481 1.746324 0.000000 3.140016 3.256099 4.143390 2.446892 1.018025 3.774192 1.859511 2.857895 2.134413 3.848940 4.268186 4.465952 2.435061 2.009379 4.891162 5.845315 4.714184 6.159799 6.562240 3.037963 4.674382 2.682167 3.178206 2.430659 2.989039 4.777058 4.945196 0.000000 2.338472 7.486107 6.887486 2.933586 4.310527 4.392601 5.293389 5.997212 5.136026 2.163934 7.114124 3.400026 4.212602 3.009877 1.076444 3.913827 8.099535 2.144362 3.403005 6.498400 8.803791 6.583761 5.525969 5.911241 4.731907 6.837409 7.765649 4.951370 0.000000 6.190208 6.797337 4.872134 4.383084 6.672557 2.831856 5.229592 8.747020 8.078036 3.413696 10.232548 2.150464 4.106608 5.758668 3.918825 1.081264 11.058645 3.406009 2.162209 5.466013 7.514062 8.713617 8.352084 8.646630 8.311237 10.429341 10.724742 6.493056 4.995060 0.000000 5.521410 6.761842 8.425481 6.522327 4.204000 8.280531 6.321293 2.891949 2.865692 7.757133 2.184588 8.746756 6.948765 5.284131 8.286517 10.079376 1.090743 9.674016 10.481538 7.214597 7.879919 3.255235 3.883589 2.272000 3.084200 2.504451 3.068303 4.545691 7.795606 10.870200 0.000000 6.664912 7.747870 9.523677 7.768015 5.487164 9.503845 7.494834 3.498150 4.116236 8.997090 2.167368 9.988207 8.171637 6.514545 9.501315 11.321398 1.090568 10.887496 11.715655 8.309868 8.761876 3.774484 4.301374 3.808314 4.307159 2.513694 2.449287 5.800753 8.975161 12.108675 1.753291 0.000000 6.210658 6.094047 7.990792 6.819003 4.548966 8.302181 6.116711 2.796601 3.429548 8.154624 2.172334 8.972350 6.969602 5.752001 8.882299 10.342783 1.091890 10.258127 10.914829 6.776466 7.041160 2.600619 3.779652 2.998888 4.047083 3.069075 2.536065 4.588408 8.538754 11.030322 1.760805 1.759536 0.000000 4.760465 9.012579 7.857965 4.667481 6.555319 5.162429 6.862736 8.344134 7.529742 3.352020 9.514701 3.807714 5.592406 5.246078 2.131430 3.389348 10.530120 1.081387 2.141766 7.827730 10.177094 8.838650 7.794481 8.277307 7.178715 9.246698 10.103978 7.020902 2.450578 4.293528 10.231238 11.416450 10.924949 0.000000 6.245628 8.764096 7.099638 5.215607 7.486132 4.614059 6.861486 9.483774 8.727531 3.845284 10.842309 3.346631 5.574929 6.293592 3.403646 2.137835 11.801004 2.144885 1.081311 7.452774 9.679219 9.724147 8.964851 9.407581 8.649369 10.788365 11.376863 7.636154 4.282564 2.489744 11.549624 12.781167 11.994611 2.459659 0.000000 8.033404 2.090412 2.680585 6.196433 6.197199 5.225766 3.922056 7.360724 7.114931 7.119615 8.562022 6.589369 4.914943 6.816844 8.495196 7.547918 8.527569 9.251338 8.846335 2.689181 1.090103 6.521914 7.725751 6.938395 8.094990 9.416384 8.916614 5.187219 9.085181 7.428892 8.495996 9.506772 7.792605 10.317832 9.667953 0.000000 8.058974 2.014121 3.701999 6.560858 6.010743 6.058254 4.208739 6.576810 6.630556 7.691728 7.598122 7.407221 5.428969 6.868629 9.046911 8.521004 7.469063 9.973963 9.751021 3.225135 1.086505 5.600316 7.024209 6.408600 7.693764 8.560347 7.817598 5.011655 9.488365 8.548000 7.597568 8.363456 6.609628 11.016346 10.655634 1.771578 0.000000 7.954135 2.090188 2.675873 6.179579 6.214083 5.219794 3.917237 7.001338 7.089814 7.103487 8.215043 6.579714 4.905375 6.779803 8.481135 7.543261 8.392110 9.241773 8.840482 2.684673 1.090142 6.080337 7.191163 7.118539 8.102342 9.114355 8.371132 5.230025 9.069400 7.429477 8.575200 9.340362 7.640199 10.308787 9.664741 1.778629 1.771326 0.000000 5.416918 3.984795 2.092453 3.157935 4.923128 1.010122 2.727717 6.901126 6.352027 3.210080 8.420900 2.141152 2.067528 4.505330 4.475981 2.882646 9.055351 4.849921 4.223442 2.660628 4.706311 6.600040 6.718199 6.763873 6.905748 8.861036 8.884414 4.390384 5.370916 2.827547 8.935216 10.134497 8.822478 5.928004 5.008301 4.703407 5.726144 4.703657 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3454294 0.2097915 0.1331707 -19.17233 -19.11474 -19.10753 -14.39609 -14.37829 -14.33846 -14.31086 -10.32833 -10.32253 -10.31495 -10.23058 -10.22815 -10.21538 -10.19711 -10.18456 -10.18405 -10.17856 -10.17657 -10.15846 -10.15727 -10.14760 -1.12840 -1.09447 -1.05893 -1.03103 -0.95554 -0.93790 -0.92761 -0.86508 -0.79715 -0.77059 -0.76421 -0.73975 -0.72691 -0.69740 -0.65955 -0.64725 -0.63382 -0.59945 -0.59392 -0.57486 -0.55759 -0.55181 -0.54402 -0.52873 -0.51385 -0.49458 -0.49223 -0.48600 -0.46922 -0.46397 -0.45721 -0.45317 -0.44482 -0.43959 -0.43517 -0.42212 -0.41588 -0.40478 -0.39493 -0.38073 -0.37450 -0.37021 -0.36624 -0.36247 -0.34624 -0.33900 -0.33327 -0.32904 -0.32371 -0.31719 -0.30750 -0.30039 -0.28304 -0.27089 -0.25292 -0.23172 -0.04393 -0.02062 -0.00140 0.00182 0.01458 0.01542 0.02428 0.02681 0.02981 0.03163 0.03993 0.04315 0.04534 0.04692 0.05325 0.05580 0.05968 0.06586 0.06816 0.07105 0.07396 0.07811 0.08080 0.08259 0.08559 0.08923 0.09337 0.09836 0.10378 0.10938 0.11525 0.11883 0.12000 0.12476 0.12811 0.13361 0.13529 0.13730 0.14035 0.14708 0.14987 0.15172 0.15437 0.16013 0.16130 0.16334 0.16543 0.16737 0.17329 0.17697 0.17744 0.18306 0.18563 0.18897 0.18988 0.19467 0.19825 0.19889 0.20197 0.20607 0.20673 0.20934 0.21463 0.21754 0.22105 0.22292 0.22569 0.22813 0.23394 0.23441 0.23995 0.24116 0.24797 0.24859 0.25202 0.25292 0.25515 0.25892 0.26122 0.26351 0.26994 0.27137 0.27314 0.27869 0.28050 0.28286 0.28754 0.29279 0.29432 0.29819 0.30030 0.30369 0.30770 0.30902 0.31612 0.31897 0.32277 0.32454 0.32843 0.33682 0.33909 0.34229 0.34837 0.35267 0.35350 0.35967 0.36448 0.36707 0.37862 0.38394 0.39032 0.40244 0.40757 0.41921 0.42142 0.42501 0.42757 0.44135 0.44547 0.45315 0.45364 0.45680 0.46148 0.47423 0.48111 0.48466 0.49263 0.49965 0.51176 0.51290 0.52502 0.53070 0.53653 0.54205 0.54469 0.54937 0.55221 0.55973 0.56716 0.57294 0.58020 0.58459 0.59989 0.60533 0.61395 0.61454 0.62014 0.63366 0.63608 0.63835 0.64391 0.64898 0.65389 0.66005 0.66650 0.67317 0.67478 0.68556 0.69514 0.69653 0.69873 0.70274 0.71003 0.71767 0.71949 0.72684 0.72988 0.73306 0.74099 0.74474 0.75098 0.75807 0.75904 0.76525 0.77127 0.77463 0.78809 0.79682 0.80654 0.81362 0.82567 0.83678 0.84558 0.85599 0.86294 0.87400 0.88401 0.89311 0.90044 0.90841 0.91254 0.92453 0.92633 0.93885 0.94245 0.94650 0.95971 0.97702 0.98688 0.99816 1.00325 1.00610 1.01912 1.02140 1.02451 1.02951 1.03528 1.06266 1.06753 1.07092 1.07799 1.08459 1.09164 1.09389 1.10004 1.11673 1.12111 1.13932 1.15186 1.15549 1.15627 1.16515 1.16685 1.17762 1.18907 1.19673 1.20275 1.21212 1.23806 1.25120 1.26122 1.29154 1.29687 1.30387 1.31402 1.32561 1.34764 1.35949 1.37633 1.38294 1.39060 1.40208 1.41582 1.43223 1.44879 1.45477 1.47335 1.49046 1.50044 1.50559 1.52015 1.53384 1.53782 1.55390 1.55571 1.55873 1.56082 1.56698 1.56885 1.57015 1.57937 1.59904 1.60586 1.61237 1.61747 1.61950 1.63103 1.63520 1.63907 1.65385 1.66537 1.67564 1.68274 1.69292 1.69901 1.69970 1.71024 1.71464 1.72636 1.73026 1.74071 1.74552 1.75197 1.75807 1.76444 1.78220 1.79513 1.80193 1.81411 1.82583 1.83901 1.85771 1.87258 1.87622 1.88015 1.88478 1.89250 1.89477 1.90305 1.91163 1.92100 1.93159 1.94506 1.96538 1.98306 1.99872 2.00652 2.02024 2.02804 2.03752 2.05184 2.06799 2.07800 2.10409 2.10875 2.12209 2.12941 2.13843 2.14201 2.16361 2.17625 2.18508 2.19403 2.20941 2.21358 2.22130 2.24231 2.25543 2.28289 2.30198 2.32018 2.32626 2.34113 2.35084 2.37005 2.38474 2.40558 2.41680 2.42604 2.43300 2.44777 2.46408 2.47350 2.48237 2.49679 2.50857 2.52429 2.52917 2.53932 2.54400 2.54506 2.55691 2.56230 2.56650 2.57629 2.60085 2.61487 2.62975 2.63914 2.64383 2.66170 2.67613 2.68058 2.69798 2.70655 2.71918 2.72357 2.73222 2.74193 2.74482 2.74847 2.75567 2.75878 2.77520 2.78119 2.80090 2.80705 2.81877 2.82541 2.83273 2.83713 2.84420 2.85598 2.86773 2.87132 2.87796 2.88964 2.89363 2.89726 2.91068 2.91914 2.93319 2.94949 2.95446 2.96686 2.97438 3.00384 3.01951 3.02372 3.04411 3.05641 3.06816 3.07403 3.08399 3.13202 3.14698 3.22599 3.23121 3.25338 3.28419 3.32722 3.34552 3.35743 3.36834 3.38123 3.40224 3.43621 3.45722 3.48493 3.50799 3.54759 3.56983 3.59524 3.61825 3.65957 3.66370 3.68392 3.73286 3.76503 3.79073 3.80760 3.82236 3.82851 3.84792 3.86940 3.87369 3.88527 3.90512 3.91212 3.92778 3.94870 3.97999 3.98503 4.03822 4.04640 4.08260 4.11277 4.12829 4.14172 4.22527 4.24537 4.37296 4.47834 4.73402 4.81101 4.85355 4.91670 4.97346 4.97554 5.03836 5.07570 5.11506 5.19586 5.26925 5.33813 5.37181 5.45988 5.73436 5.82795 5.90727 23.62903 23.85492 23.87468 23.89456 23.91676 23.92987 23.93376 23.95370 23.97176 23.98667 23.99601 24.09265 24.12314 24.21597 35.53938 35.65877 35.72442 35.75042 49.92482 50.01707 50.05127 1-A. 0.6590 2.6249 -0.1290 2.7094 -98.8220 -127.0790 -126.4971 -4.5219 1.0820 0.5266 18.6440 -9.6130 -9.0310 -4.5219 1.0820 0.5266 60.5660 94.8596 -1.4823 -27.9872 -6.0323 8.2772 -17.3965 15.7730 -4.2924 -1.0674 -6142.9105 -3440.0914 -257.1987 -0.6843 29.3502 -311.8454 -2.4404 -3.0285 3.7702 -1619.5236 -1229.1219 -675.0100 5.4326 -6.3890 25.3299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.254168 0.000000 6.339068 2.261549 0.000000 2.298076 4.605627 4.172601 0.000000 2.278946 4.323793 5.051406 2.353721 0.000000 4.485454 4.180356 2.700966 2.212425 4.189518 0.000000 4.215560 2.222082 2.336909 2.385759 2.715147 2.414864 0.000000 3.388171 5.834663 6.952415 4.427206 2.494256 6.280950 4.729736 0.000000 2.822224 5.262724 6.350333 3.727629 1.463744 5.645025 4.033521 1.531942 0.000000 2.818152 5.733476 4.809833 1.418381 3.682658 2.244251 3.544471 5.563511 4.954966 0.000000 4.520709 7.106310 8.407751 5.883292 3.860139 7.799741 6.192522 1.534029 2.557745 6.966976 0.000000 4.164892 5.506486 4.076526 2.258542 4.591789 1.388505 3.542896 6.588965 5.985329 1.400868 8.063164 0.000000 3.616822 3.455502 2.776214 1.396390 2.888071 1.351221 1.316907 5.032190 4.341862 2.282220 6.541260 2.255179 0.000000 1.230055 5.028305 5.184163 1.439074 1.335052 3.615650 3.000316 3.205850 2.441305 2.519424 4.571182 3.645029 2.547818 0.000000 2.895270 7.091968 6.189749 2.578922 4.489446 3.565137 4.882328 6.065125 5.535275 1.392147 7.322070 2.423376 3.657413 3.174402 0.000000 5.245367 6.692996 4.985407 3.591579 5.942875 2.518605 4.861954 7.870658 7.307401 2.445407 9.322620 1.387293 3.610466 4.912698 2.852027 0.000000 5.653181 7.107416 8.737414 6.759745 4.503685 8.539141 6.619233 2.572215 3.144552 7.980300 1.532195 8.985103 7.214513 5.498301 8.479794 10.309193 0.000000 4.276621 8.039210 6.809311 3.768672 5.846512 4.108799 5.893273 7.424721 6.929522 2.382604 8.679149 2.742423 4.593618 4.548281 1.397123 2.430187 9.864433 0.000000 5.266133 7.875615 6.311807 4.162444 6.457376 3.716470 5.891483 8.219214 7.698609 2.775484 9.578929 2.371732 4.582282 5.258087 2.444484 1.394198 10.690055 1.399990 0.000000 5.571016 1.353670 1.233501 3.618352 4.003614 2.848086 1.361880 5.844890 5.220196 4.574938 7.263249 4.200797 2.310863 4.360593 5.960769 5.350317 7.529128 6.807064 6.559709 0.000000 7.682412 1.444636 2.655796 5.932362 5.766028 5.141994 3.559184 7.170798 6.656892 6.951277 8.381392 6.523433 4.678814 6.455126 8.334734 7.574253 8.258764 9.174060 8.850377 2.377585 0.000000 4.057609 5.204272 6.461817 4.581873 2.749799 6.147268 4.403571 1.096255 2.153618 5.796700 2.165733 6.640977 4.903655 3.603570 6.483564 7.947301 2.799119 7.805077 8.448170 5.349120 6.456516 0.000000 2.861682 6.254519 7.049451 4.108560 2.694265 6.022771 4.859490 1.094659 2.145191 5.048518 2.161535 6.140295 4.895881 2.932876 5.393736 7.335706 3.501950 6.707162 7.562281 6.048132 7.617477 1.761957 0.000000 3.807820 4.999632 6.402801 4.400171 2.057701 6.107081 4.191023 2.175581 1.089765 5.713865 2.853313 6.622320 4.765632 3.270624 6.410767 7.978982 2.866359 7.793309 8.479483 5.208270 6.312320 2.488478 3.059627 0.000000 2.591219 6.171009 7.107350 4.029791 2.086710 6.108596 4.777922 2.166591 1.091951 5.075885 2.772870 6.247216 4.880827 2.631705 5.416402 7.496172 3.463738 6.803728 7.716639 6.028704 7.577812 3.062138 2.521520 1.760871 0.000000 4.346689 7.801502 8.979700 6.051692 4.123948 8.115480 6.687973 2.158464 2.779999 7.019504 1.096804 8.227110 6.888778 4.649685 7.193546 9.435771 2.162959 8.537917 9.553856 7.854470 9.130931 3.066060 2.503973 3.187622 2.546153 0.000000 5.099923 7.686171 8.935117 6.457491 4.631679 8.311452 6.799790 2.147064 3.481749 7.463181 1.095111 8.538972 7.110586 5.217331 7.765410 9.751958 2.155167 9.072217 9.973365 7.831569 8.917950 2.508221 2.422964 3.856221 3.739772 1.754337 0.000000 3.154863 3.304530 4.187623 2.464332 1.020515 3.805421 1.880169 3.049133 2.167113 3.882222 4.439010 4.504076 2.454526 2.016003 4.926648 5.890524 4.868416 6.204264 6.609827 3.069850 4.745957 2.944771 3.371743 2.362728 2.973249 4.875203 5.170851 0.000000 2.330941 7.532812 6.908728 2.928494 4.329983 4.404527 5.314192 5.623133 5.135716 2.160808 6.736766 3.409075 4.219864 3.010173 1.077430 3.929422 7.956187 2.160479 3.421659 6.517797 8.855810 6.197612 4.906497 6.076679 4.849000 6.480541 7.176826 4.966562 0.000000 6.241092 6.834259 4.879951 4.408032 6.720375 2.844052 5.257435 8.692893 8.130476 3.424491 10.178334 2.153969 4.127330 5.797658 3.934592 1.082694 11.104781 3.422371 2.172509 5.482295 7.532712 8.673068 8.203940 8.732555 8.394993 10.356576 10.600172 6.536290 5.012013 0.000000 5.544312 6.850121 8.520694 6.589354 4.252813 8.364644 6.390805 2.888671 2.888055 7.842833 2.189634 8.838683 7.020470 5.328563 8.374124 10.179194 1.093631 9.771096 10.583649 7.296334 8.006556 3.216697 3.892064 2.333691 3.098297 2.514698 3.077950 4.600509 7.864679 10.968601 0.000000 6.520778 8.161936 9.825733 7.783986 5.547983 9.608638 7.712775 3.514994 4.147850 8.963513 2.177958 10.011752 8.289622 6.482730 9.379638 11.318815 1.093964 10.757208 11.641351 8.616498 9.275145 3.782855 4.320119 3.887227 4.305714 2.522407 2.467336 5.953820 8.786431 12.137849 1.763670 0.000000 6.086698 6.595717 8.353094 6.868506 4.652293 8.446950 6.391550 2.808593 3.490547 8.153046 2.177404 9.031138 7.129900 5.745590 8.794086 10.376700 1.095268 10.164704 10.877403 7.150716 7.641458 2.589689 3.781266 3.101894 4.083935 3.077860 2.536752 4.803907 8.382598 11.097631 1.767645 1.768617 0.000000 4.786316 9.077056 7.891534 4.690530 6.604167 5.190704 6.906325 8.003906 7.558551 3.364603 9.151465 3.825916 5.622783 5.277178 2.140007 3.404844 10.403100 1.083546 2.150965 7.864994 10.237066 8.477364 7.222087 8.468272 7.311840 8.905501 9.506274 7.066405 2.473945 4.312520 10.329319 11.235228 10.783365 0.000000 6.289551 8.818600 7.122902 5.243940 7.540248 4.638392 6.902026 9.271812 8.772558 3.858769 10.616344 3.359612 5.605013 6.333652 3.417343 2.145287 11.752948 2.153459 1.083442 7.483265 9.719480 9.501512 8.582916 9.559534 8.765314 10.569421 10.982819 7.686349 4.305956 2.501926 11.655139 12.693885 11.945825 2.470060 0.000000 8.074670 2.092707 2.658645 6.210084 6.243807 5.210142 3.923381 7.899782 7.219501 7.125005 9.133794 6.581472 4.913651 6.848308 8.505897 7.539131 9.011315 9.260198 8.845403 2.683314 1.090998 7.278104 8.332699 6.860485 8.056462 9.809651 9.742214 5.242152 9.088032 7.410695 8.660736 10.036976 8.464642 10.329360 9.664938 0.000000 8.169354 2.024546 3.712315 6.625675 6.094730 6.085188 4.245413 7.242616 6.779404 7.752281 8.309908 7.448661 5.471034 6.956193 9.115252 8.559520 7.997291 10.038725 9.801476 3.248947 1.087921 6.476809 7.817572 6.288746 7.729640 9.108779 8.844344 5.087680 9.550195 8.571006 7.734055 8.957873 7.302881 11.085476 10.702454 1.787613 0.000000 8.048953 2.092874 2.657396 6.212449 6.263693 5.209524 3.925322 7.542352 7.199936 7.127189 8.793442 6.582559 4.914947 6.841729 8.510718 7.541467 8.768264 9.265787 8.849816 2.683418 1.090998 6.752732 7.888363 6.966057 8.159696 9.591942 9.220464 5.262281 9.093682 7.412354 8.633882 9.780997 8.097143 10.336194 9.669853 1.787607 1.787664 0.000000 5.467698 3.983795 2.068786 3.176574 4.948844 1.013735 2.721589 7.016649 6.397645 3.232739 8.541583 2.164989 2.067489 4.534919 4.508175 2.920506 9.186358 4.892120 4.266380 2.639881 4.693475 6.765125 6.826551 6.753576 6.940652 8.931690 9.041343 4.407407 5.391724 2.863719 9.004419 10.269962 9.000421 5.972695 5.054525 4.659021 5.715736 4.658096 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3196801 0.2138591 0.1309457 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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 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= 570 RedAO= T EigKep= 1.37D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-07 NBFU= 568 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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 2.59262460e-01 1.03270598e+00 -5.07598681e-02 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007127535 -0.018204907 -0.003216039 0.013419383 -0.004528641 0.001996177 -0.010461136 0.016166438 -0.002883662 0.000166768 -0.004409643 0.000366786 0.003908353 0.001814862 0.003345553 -0.003872900 0.009860557 -0.001228205 0.008410335 -0.001631975 0.001134225 -0.000177589 0.001122045 -0.003057222 0.003506689 -0.004853025 0.003536801 -0.003549449 -0.003226561 -0.000104647 0.000544295 -0.002058896 -0.002048570 -0.004657151 0.001991243 -0.000971197 0.001681471 0.001022546 0.000159689 0.004797703 0.007725805 0.001547866 0.000504106 -0.005586387 0.000602369 -0.002159701 0.004758824 -0.000580359 0.002769027 -0.000603757 0.002631109 -0.003570212 -0.003788449 -0.000154013 -0.005018493 0.001579071 -0.000734990 -0.003259557 -0.010794254 0.000991247 0.007147525 0.011227752 -0.000119615 0.000663514 0.001475660 0.000461260 -0.001709404 -0.000021139 -0.000740680 0.000885277 0.000816337 0.000535967 -0.001364944 -0.000570955 -0.000421059 -0.001294117 -0.001495009 0.000521967 0.000878360 -0.000006641 -0.001767322 -0.000420598 0.002552881 -0.000445636 0.001523619 -0.000229259 0.000163941 0.000288434 0.001223435 -0.000038698 -0.001203133 -0.000016230 0.001482872 0.001692229 -0.001775866 -0.000438786 0.000691954 0.002281384 -0.000442271 -0.001083122 -0.001221231 -0.000034964 -0.001536169 0.000382967 -0.000213927 -0.002326246 -0.000781668 0.001205346 0.001424771 -0.001350419 0.000337612 -0.002003715 -0.001045628 -0.001535021 0.001891355 0.002198734 0.000156096 0.018204907 0.004064740 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.409156703067 -989.412345173181 -0.003188470113 -989.412362409084 -0.000017235903 -989.412382756097 -0.000020347014 -989.412384803382 -0.000002047284 -989.412384913641 -0.000000110259 -989.412384933439 -0.000000019798 -989.412384936145 -0.000000002706 -989.412384936204 -0.000000000059 -989.412384936295 -0.000000000091 -989.412384936 10 9.853024162277e+02 -5.634979580736e+03 1.996696800922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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) PT68605.500S Thu Mar 17 13:37:35 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 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.485135 -0.139988 -0.426916 -0.203713 -0.245836 -0.274106 -0.652354 -0.095591 -0.134169 1.100513 -0.281644 0.283341 0.422508 -0.011620 -0.543158 -0.621523 -0.535949 -0.491903 -0.240090 0.281654 -0.146445 0.156935 0.154325 0.172149 0.170853 0.147659 0.150631 0.421059 0.176559 0.165077 0.144333 0.146554 0.145160 0.167769 0.169205 0.175022 0.181483 0.175227 0.422121 -0.00000 -19.17164 -19.11723 -19.11026 -14.39981 -14.38085 -14.34190 -14.31637 -10.33216 -10.32664 -10.31980 -10.23441 -10.23228 -10.21682 -10.20071 -10.18762 -10.18675 -10.18178 -10.17994 -10.15994 -10.15927 -10.14947 -1.11787 -1.08732 -1.05307 -1.02446 -0.95130 -0.93484 -0.92434 -0.86265 -0.79402 -0.76763 -0.76292 -0.73591 -0.72385 -0.69413 -0.65764 -0.64671 -0.63243 -0.59747 -0.59304 -0.57219 -0.55700 -0.54803 -0.54363 -0.52605 -0.50858 -0.49298 -0.48773 -0.48345 -0.46816 -0.46087 -0.45471 -0.45261 -0.44547 -0.43982 -0.43359 -0.42202 -0.41455 -0.40597 -0.39093 -0.38159 -0.37310 -0.37139 -0.36723 -0.36496 -0.34488 -0.33907 -0.33215 -0.32829 -0.32442 -0.31650 -0.30702 -0.30101 -0.28482 -0.27300 -0.25376 -0.23312 -0.04845 -0.02338 -0.00476 0.00156 0.01459 0.01504 0.02465 0.02651 0.02961 0.03130 0.03504 0.04259 0.04587 0.04633 0.05201 0.05631 0.05816 0.06534 0.06891 0.07188 0.07271 0.07571 0.07726 0.08107 0.08225 0.09039 0.09286 0.09766 0.10393 0.10898 0.11372 0.11698 0.12161 0.12405 0.12659 0.12973 0.13243 0.13544 0.14024 0.14550 0.14656 0.15060 0.15362 0.15401 0.15811 0.16027 0.16525 0.16644 0.16895 0.17230 0.17850 0.17935 0.18184 0.18563 0.18912 0.19271 0.19777 0.19968 0.20155 0.20350 0.20490 0.20764 0.21102 0.21438 0.21978 0.22081 0.22599 0.22709 0.22892 0.23276 0.23517 0.23819 0.24570 0.24688 0.24883 0.25140 0.25332 0.25733 0.26042 0.26298 0.26390 0.26550 0.26982 0.27811 0.27893 0.28040 0.28483 0.28992 0.29178 0.29445 0.29842 0.30323 0.30384 0.30664 0.31112 0.31691 0.31810 0.32158 0.32591 0.33601 0.33641 0.34312 0.34489 0.35121 0.35286 0.35431 0.36218 0.36342 0.36456 0.37688 0.38636 0.39222 0.40264 0.40711 0.41635 0.42382 0.42779 0.43205 0.43976 0.44614 0.45176 0.45737 0.46058 0.47174 0.47447 0.47922 0.49118 0.50446 0.51129 0.51531 0.52447 0.52740 0.53764 0.53800 0.54138 0.54972 0.55121 0.55945 0.57059 0.57464 0.58075 0.58303 0.59480 0.59958 0.60635 0.61501 0.61744 0.62377 0.62607 0.63208 0.63834 0.64339 0.65154 0.66294 0.66737 0.67511 0.67622 0.68276 0.69064 0.69403 0.69760 0.70111 0.70665 0.71277 0.71627 0.71947 0.72550 0.72918 0.73444 0.73961 0.74176 0.74719 0.75681 0.76389 0.77033 0.77590 0.78088 0.79172 0.80334 0.82132 0.83035 0.83344 0.84626 0.85721 0.86046 0.86981 0.88406 0.89205 0.89785 0.90362 0.91378 0.91885 0.92327 0.92938 0.94298 0.94657 0.95830 0.97819 0.98703 0.99890 1.00231 1.00542 1.01319 1.01806 1.01997 1.02362 1.03800 1.05778 1.06160 1.07227 1.07981 1.08812 1.09384 1.09941 1.10208 1.11064 1.12003 1.12820 1.14105 1.14611 1.15310 1.15793 1.16039 1.17016 1.17817 1.19074 1.20350 1.20965 1.23340 1.24982 1.26098 1.27910 1.29334 1.30188 1.31425 1.32631 1.34163 1.35699 1.36944 1.38098 1.39474 1.40176 1.41173 1.43150 1.44639 1.45378 1.47107 1.48550 1.49357 1.50029 1.51342 1.52614 1.53054 1.54272 1.55040 1.55231 1.55428 1.56170 1.56335 1.56562 1.57939 1.59188 1.59992 1.60589 1.61250 1.61555 1.62651 1.63231 1.63805 1.65052 1.65160 1.66530 1.67751 1.68302 1.68541 1.70108 1.71042 1.71335 1.71986 1.72402 1.73472 1.73965 1.74723 1.74896 1.76982 1.77553 1.78307 1.80094 1.80852 1.81914 1.83460 1.84825 1.86511 1.86964 1.87621 1.87888 1.88638 1.88808 1.89450 1.90233 1.91744 1.92384 1.94007 1.96008 1.97890 1.99529 2.00016 2.00875 2.01516 2.02522 2.04440 2.05749 2.06331 2.10057 2.10349 2.11424 2.11721 2.12448 2.13147 2.15931 2.16986 2.17629 2.18653 2.19850 2.20776 2.21783 2.23021 2.25422 2.27523 2.28650 2.31136 2.32141 2.33213 2.34198 2.35946 2.38588 2.39671 2.40003 2.41994 2.42860 2.44158 2.45891 2.47609 2.47745 2.48915 2.50008 2.51891 2.52210 2.53678 2.53719 2.54110 2.54428 2.54590 2.56338 2.56903 2.59342 2.60463 2.61804 2.62846 2.63949 2.65688 2.67002 2.67471 2.69020 2.69764 2.71139 2.71577 2.72165 2.73163 2.73443 2.73888 2.75091 2.75681 2.77215 2.78223 2.79288 2.79638 2.81136 2.81732 2.82437 2.82940 2.84606 2.85247 2.85495 2.86294 2.87391 2.87696 2.88243 2.88900 2.90217 2.90781 2.91857 2.93877 2.94692 2.95056 2.96810 2.98355 2.99284 3.00260 3.02425 3.03799 3.04500 3.05235 3.07382 3.11802 3.12316 3.20775 3.20900 3.23950 3.26017 3.31253 3.32114 3.33880 3.34504 3.35996 3.38219 3.42209 3.44284 3.46569 3.48376 3.52920 3.54960 3.57214 3.60047 3.63087 3.63890 3.67269 3.71313 3.75123 3.78630 3.80584 3.81026 3.82316 3.83846 3.86349 3.87226 3.87674 3.89398 3.89588 3.91996 3.93602 3.96115 3.97003 4.03611 4.03961 4.06326 4.08934 4.11730 4.12535 4.21871 4.23025 4.35151 4.46330 4.70755 4.78304 4.83903 4.89227 4.95512 4.97295 5.03354 5.07302 5.09420 5.17598 5.25846 5.33034 5.34569 5.42918 5.70120 5.81561 5.88129 23.62041 23.81525 23.84954 23.87102 23.88355 23.91247 23.91837 23.94328 23.95089 23.96663 23.98326 24.06268 24.09776 24.18639 35.52446 35.64537 35.69878 35.72828 49.91849 50.00150 50.04219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.478520 -0.164004 -0.424320 -0.172976 -0.302919 -0.282736 -0.627125 -0.108136 -0.111063 1.059173 -0.279981 0.317830 0.393166 -0.015258 -0.535683 -0.632491 -0.523512 -0.482031 -0.238081 0.255457 -0.136244 0.155235 0.156503 0.177348 0.177379 0.147393 0.151358 0.435958 0.180628 0.167825 0.144826 0.147419 0.145089 0.170638 0.172020 0.176438 0.183162 0.176567 0.423669 -0.00000 4.63881937e-01 8.89970799e-01 1.67040020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1791 2.2621 0.4246 2.5860 -100.5925 -124.5928 -126.8468 -7.7593 1.7240 -1.0308 16.7516 -7.2488 -9.5027 -7.7593 1.7240 -1.0308 57.3230 107.5592 -2.1743 -9.5017 -21.5875 9.1014 -15.5123 18.2003 -0.0216 -1.8728 -6043.9403 -3508.4861 -267.3476 -22.7437 68.6243 -280.8358 -10.3136 -2.7626 6.6260 -1725.6588 -1191.7991 -732.4047 -6.2207 -11.7291 37.1834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4123849 7.214E-9 1.35E-6 13.1395604,-6.4288221,-6.7107383,-3.7913796,2.9389323,-0.1664502 C01 [X(C14H18N4O3)] -0.0047522 1.0102942 -0.1200826 -0.000000370 0.000002542 0.000000621 0.000002706 0.000000604 -0.000000709 0.000001247 0.000000974 -0.000000282 0.000000214 0.000001640 0.000000891 0.000002992 0.000000681 0.000000668 -0.000000116 0.000001503 -0.000000058 0.000000678 0.000000150 0.000000000 -0.000000802 -0.000001399 0.000000058 -0.000001087 -0.000000847 -0.000000571 -0.000001213 0.000001075 0.000000223 -0.000001364 -0.000000898 -0.000000711 0.000001139 0.000001429 0.000001147 0.000000592 -0.000000721 0.000000938 -0.000002135 -0.000003108 -0.000000491 -0.000000393 0.000001315 0.000001829 0.000000180 0.000001300 0.000001712 -0.000001545 -0.000001636 -0.000001590 -0.000000635 0.000002196 0.000001868 0.000000332 0.000001988 0.000002170 0.000000711 -0.000001467 -0.000000786 0.000001673 -0.000002336 -0.000001789 -0.000000938 -0.000001203 -0.000000965 -0.000001421 -0.000000809 -0.000000407 0.000000591 -0.000001460 -0.000000797 -0.000000318 -0.000000226 -0.000000327 -0.000001694 -0.000000856 -0.000000668 -0.000002233 -0.000001335 -0.000001224 -0.000000372 -0.000000145 -0.000000809 -0.000000452 0.000001436 0.000001490 0.000000891 0.000001844 0.000001582 -0.000000717 -0.000001326 -0.000001261 -0.000001639 -0.000002035 -0.000001612 -0.000001014 -0.000001933 -0.000001654 -0.000000764 0.000002195 0.000002351 0.000000022 0.000002297 0.000002386 0.000002477 -0.000000368 -0.000000979 0.000001976 -0.000001136 -0.000001774 0.000001705 -0.000000483 -0.000001045 0.000001097 0.000000559 0.000000573 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-PIMPOLLAR PAULAPLA Optimization benomyl CONF89 water EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF89 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF89/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2301 1.3537 1.4446 1.2335 1.4184 1.3964 1.4391 1.4637 1.3351 1.0205 1.3885 1.3512 1.0137 1.3169 1.3619 1.5319 1.534 1.0963 1.0947 1.0898 1.092 1.4009 1.3921 1.5322 1.0968 1.0951 1.3873 1.3971 1.0774 1.3942 1.0827 1.0936 1.094 1.0953 1.4 1.0835 1.0834 1.091 1.0879 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.31 108.3461 123.6952 127.9311 121.3789 120.4129 117.08 110.7935 127.9585 121.2462 119.2221 113.0729 108.9266 108.3651 109.729 109.4933 107.0682 112.7171 106.4609 108.5971 111.0397 110.1942 107.6279 106.4717 133.1514 120.3745 114.0455 109.1294 108.3431 109.6059 109.0957 106.3303 107.137 130.2818 122.5807 107.2512 123.0856 129.6632 118.6458 125.3064 116.0378 117.3436 121.5611 121.0952 117.0094 120.9019 122.0887 111.9156 110.9589 110.8365 107.4554 107.7144 107.7769 121.8374 118.6921 119.4705 120.8542 119.4341 119.7116 121.8178 109.8258 128.3563 110.4661 105.2775 110.4797 110.2522 110.0203 110.2569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.0996 -179.8253 60.9915 -179.9993 -60.9774 0.0118 -179.41 -178.2078 2.3703 -0.1364 179.8818 177.9857 -1.9962 3.2335 -175.6789 -174.6239 6.4637 79.5588 -158.4665 -42.8343 -87.9449 34.0298 149.662 7.0444 -174.1252 174.9468 -6.2228 -0.2067 179.552 -179.7294 0.0294 0.2132 -179.8066 179.7729 -0.2468 -179.9671 0.0554 -179.9326 0.1488 -176.6225 64.0254 -55.1313 61.1041 -58.248 -177.4047 -55.049 -174.4012 66.4421 -65.0054 57.9283 173.3033 56.8185 179.7522 -64.8728 174.0586 -63.0076 52.3673 0.1138 -179.6678 179.6249 -0.1567 179.503 -0.5206 0.1455 -179.878 64.3838 -175.5937 -55.8841 -58.2901 61.7324 -178.558 -174.3414 -54.3188 65.3908 -179.6791 0.2188 0.0473 179.9452 -0.036 179.9683 179.9875 -0.0083 0.0648 -179.9896 -179.8318 0.1138 -0.0712 179.9834 179.9245 -0.0209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00205 0.00241 0.00303 0.00367 0.00422 0.00437 0.00463 0.00777 0.01125 0.01183 0.01381 0.01581 0.01703 0.01759 0.01878 0.01981 0.02308 0.02398 0.02784 0.02993 0.03025 0.03253 0.03399 0.03676 0.03747 0.03796 0.04013 0.04344 0.04499 0.04613 0.04796 0.05655 0.06982 0.07247 0.08204 0.08332 0.08473 0.09326 0.10251 0.10557 0.10699 0.11087 0.11797 0.11943 0.12089 0.12136 0.12282 0.12530 0.13810 0.14084 0.15758 0.16346 0.17495 0.18550 0.18573 0.18687 0.19142 0.19299 0.20024 0.20702 0.21613 0.22155 0.22288 0.23231 0.23601 0.24188 0.24744 0.27085 0.27364 0.27937 0.28563 0.30514 0.31358 0.32193 0.32303 0.32420 0.32828 0.33028 0.33064 0.33223 0.33538 0.33555 0.33818 0.34060 0.34457 0.34557 0.35457 0.35608 0.35778 0.35819 0.36131 0.36810 0.37355 0.37914 0.39561 0.40058 0.41229 0.41595 0.45101 0.45687 0.46402 0.47781 0.49039 0.49958 0.51366 0.53226 0.71457 0.74474 0.76141 0.81145 Angle between quadratic step and forces= 74.47 degrees. 1 2 0.00004837 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.32447 2.55806 2.72997 2.33098 2.68035 2.63879 2.71946 2.76608 2.52288 1.92849 2.62389 2.55344 1.91568 2.48859 2.57358 2.89495 2.89889 2.07162 2.06861 2.05936 2.06349 2.64726 2.63078 2.89543 2.07266 2.06946 2.62160 2.64018 2.03605 2.63465 2.04600 2.06666 2.06729 2.06976 2.64560 2.04761 2.04741 2.06169 2.05587 2.06169 2.02999 1.89100 2.15889 2.23282 2.11846 2.10160 2.04343 1.93371 2.23330 2.11615 2.08082 1.97349 1.90113 1.89133 1.91513 1.91102 1.86869 1.96728 1.85809 1.89538 1.93801 1.92325 1.87846 1.85828 2.32393 2.10093 1.99047 1.90467 1.89094 1.91298 1.90408 1.85581 1.86989 2.27385 2.13944 1.87189 2.14825 2.26305 2.07076 2.18701 2.02524 2.04803 2.12164 2.11351 2.04220 2.11014 2.13085 1.95330 1.93660 1.93446 1.87545 1.87997 1.88106 2.12646 2.07157 2.08515 2.10930 2.08452 2.08936 2.12612 1.91682 2.24024 1.92800 1.83744 1.92823 1.92426 1.92022 1.92435 0.00174 -3.13854 1.06450 -3.14158 -1.06426 0.00021 -3.13130 -3.11031 0.04137 -0.00238 3.13953 3.10644 -0.03484 0.05644 -3.06617 -3.04776 0.11281 1.38856 -2.76576 -0.74760 -1.53493 0.59393 2.61210 0.12295 -3.03906 3.05340 -0.10861 -0.00361 3.13377 -3.13687 0.00051 0.00372 -3.13822 3.13763 -0.00431 -3.14102 0.00097 -3.14042 0.00260 -3.08264 1.11745 -0.96222 1.06647 -1.01662 -3.09630 -0.96079 -3.04388 1.15963 -1.13456 1.01104 3.02471 0.99167 3.13727 -1.13224 3.03790 -1.09969 0.91398 0.00199 -3.13580 3.13505 -0.00273 3.13292 -0.00909 0.00254 -3.13946 1.12371 -3.06469 -0.97536 -1.01735 1.07743 -3.11642 -3.04283 -0.94804 1.14128 -3.13599 0.00382 0.00083 3.14064 -0.00063 3.14104 3.14137 -0.00014 0.00113 -3.14141 -3.13866 0.00199 -0.00124 3.14130 3.14028 -0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00005 0.00005 0.00005 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 -0.00004 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00005 0.00005 0.00005 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 -0.00004 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.32446 2.55807 2.72996 2.33098 2.68035 2.63879 2.71946 2.76608 2.52289 1.92849 2.62389 2.55344 1.91568 2.48859 2.57358 2.89495 2.89889 2.07162 2.06861 2.05936 2.06349 2.64726 2.63078 2.89543 2.07266 2.06946 2.62160 2.64018 2.03605 2.63465 2.04600 2.06666 2.06729 2.06976 2.64560 2.04761 2.04741 2.06169 2.05587 2.06169 2.02999 1.89099 2.15889 2.23282 2.11846 2.10162 2.04343 1.93371 2.23330 2.11615 2.08082 1.97349 1.90113 1.89133 1.91513 1.91102 1.86869 1.96729 1.85810 1.89538 1.93801 1.92325 1.87846 1.85828 2.32393 2.10093 1.99047 1.90467 1.89094 1.91298 1.90408 1.85581 1.86990 2.27385 2.13944 1.87189 2.14825 2.26305 2.07076 2.18701 2.02524 2.04803 2.12164 2.11351 2.04220 2.11013 2.13085 1.95330 1.93660 1.93446 1.87545 1.87997 1.88106 2.12646 2.07157 2.08515 2.10930 2.08452 2.08936 2.12612 1.91682 2.24024 1.92800 1.83744 1.92824 1.92426 1.92021 1.92435 0.00175 -3.13853 1.06455 -3.14153 -1.06420 0.00021 -3.13129 -3.11031 0.04138 -0.00238 3.13954 3.10643 -0.03484 0.05640 -3.06621 -3.04779 0.11278 1.38856 -2.76577 -0.74760 -1.53496 0.59390 2.61206 0.12293 -3.03908 3.05340 -0.10860 -0.00361 3.13377 -3.13685 0.00053 0.00372 -3.13823 3.13761 -0.00434 -3.14101 0.00099 -3.14037 0.00264 -3.08264 1.11745 -0.96222 1.06647 -1.01662 -3.09629 -0.96079 -3.04388 1.15963 -1.13455 1.01105 3.02472 0.99168 3.13727 -1.13224 3.03790 -1.09969 0.91399 0.00199 -3.13579 3.13504 -0.00274 3.13291 -0.00909 0.00254 -3.13946 1.12369 -3.06470 -0.97538 -1.01737 1.07742 -3.11644 -3.04285 -0.94806 1.14127 -3.13599 0.00382 0.00083 3.14064 -0.00063 3.14104 3.14137 -0.00014 0.00113 -3.14141 -3.13866 0.00199 -0.00124 3.14130 3.14027 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000224 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.200807e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2301 1.3537 1.4446 1.2335 1.4184 1.3964 1.4391 1.4637 1.3351 1.0205 1.3885 1.3512 1.0137 1.3169 1.3619 1.5319 1.534 1.0963 1.0947 1.0898 1.092 1.4009 1.3921 1.5322 1.0968 1.0951 1.3873 1.3971 1.0774 1.3942 1.0827 1.0936 1.094 1.0953 1.4 1.0835 1.0834 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.31 108.3461 123.6952 127.9311 121.3789 120.4129 117.08 110.7935 127.9585 121.2462 119.2221 113.0729 108.9266 108.3651 109.729 109.4933 107.0682 112.7171 106.4609 108.5971 111.0397 110.1942 107.6279 106.4717 133.1514 120.3745 114.0455 109.1294 108.3431 109.6059 109.0957 106.3303 107.137 130.2818 122.5807 107.2512 123.0856 129.6632 118.6458 125.3064 116.0378 117.3436 121.5611 121.0952 117.0094 120.9019 122.0887 111.9156 110.9589 110.8365 107.4554 107.7144 107.7769 121.8374 118.6921 119.4705 120.8542 119.4341 119.7116 121.8178 109.8258 128.3563 110.4661 105.2775 110.4797 110.2522 110.0203 110.2569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.0996 -179.8253 60.9915 -179.9993 -60.9774 0.0118 -179.41 -178.2078 2.3703 -0.1364 179.8818 177.9857 -1.9962 3.2335 -175.6789 -174.6239 6.4637 79.5588 -158.4665 -42.8343 -87.9449 34.0298 149.662 7.0444 -174.1252 174.9468 -6.2228 -0.2067 179.552 -179.7294 0.0294 0.2132 -179.8066 179.7729 -0.2468 -179.9671 0.0554 -179.9326 0.1488 -176.6225 64.0254 -55.1313 61.1041 -58.248 -177.4047 -55.049 -174.4012 66.4421 -65.0054 57.9283 173.3033 56.8185 179.7522 -64.8728 174.0586 -63.0076 52.3673 0.1138 -179.6678 179.6249 -0.1567 179.503 -0.5206 0.1455 -179.878 64.3838 -175.5937 -55.8841 -58.2901 61.7324 -178.558 -174.3414 -54.3188 65.3908 -179.6791 0.2188 0.0473 179.9452 -0.036 179.9683 179.9875 -0.0083 0.0648 -179.9896 -179.8318 0.1138 -0.0712 179.9834 179.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1663.5916528190 39 39 39 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=131 Grimme-D3 -0.0356534820 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.254168 0.000000 6.339068 2.261549 0.000000 2.298076 4.605627 4.172601 0.000000 2.278946 4.323793 5.051406 2.353721 0.000000 4.485454 4.180356 2.700966 2.212425 4.189518 0.000000 4.215560 2.222082 2.336909 2.385759 2.715147 2.414864 0.000000 3.388171 5.834663 6.952415 4.427206 2.494256 6.280950 4.729736 0.000000 2.822224 5.262724 6.350333 3.727629 1.463744 5.645025 4.033521 1.531942 0.000000 2.818152 5.733476 4.809833 1.418381 3.682658 2.244251 3.544471 5.563511 4.954966 0.000000 4.520709 7.106310 8.407751 5.883292 3.860139 7.799741 6.192522 1.534029 2.557745 6.966976 0.000000 4.164892 5.506486 4.076526 2.258542 4.591789 1.388505 3.542896 6.588965 5.985329 1.400868 8.063164 0.000000 3.616822 3.455502 2.776214 1.396390 2.888071 1.351221 1.316907 5.032190 4.341862 2.282220 6.541260 2.255179 0.000000 1.230055 5.028305 5.184163 1.439074 1.335052 3.615650 3.000316 3.205850 2.441305 2.519424 4.571182 3.645029 2.547818 0.000000 2.895270 7.091968 6.189749 2.578922 4.489446 3.565137 4.882328 6.065125 5.535275 1.392147 7.322070 2.423376 3.657413 3.174402 0.000000 5.245367 6.692996 4.985407 3.591579 5.942875 2.518605 4.861954 7.870658 7.307401 2.445407 9.322620 1.387293 3.610466 4.912698 2.852027 0.000000 5.653181 7.107416 8.737414 6.759745 4.503685 8.539141 6.619233 2.572215 3.144552 7.980300 1.532195 8.985103 7.214513 5.498301 8.479794 10.309193 0.000000 4.276621 8.039210 6.809311 3.768672 5.846512 4.108799 5.893273 7.424721 6.929522 2.382604 8.679149 2.742423 4.593618 4.548281 1.397123 2.430187 9.864433 0.000000 5.266133 7.875615 6.311807 4.162444 6.457376 3.716470 5.891483 8.219214 7.698609 2.775484 9.578929 2.371732 4.582282 5.258087 2.444484 1.394198 10.690055 1.399990 0.000000 5.571016 1.353670 1.233501 3.618352 4.003614 2.848086 1.361880 5.844890 5.220196 4.574938 7.263249 4.200797 2.310863 4.360593 5.960769 5.350317 7.529128 6.807064 6.559709 0.000000 7.682412 1.444636 2.655796 5.932362 5.766028 5.141994 3.559184 7.170798 6.656892 6.951277 8.381392 6.523433 4.678814 6.455126 8.334734 7.574253 8.258764 9.174060 8.850377 2.377585 0.000000 4.057609 5.204272 6.461817 4.581873 2.749799 6.147268 4.403571 1.096255 2.153618 5.796700 2.165733 6.640977 4.903655 3.603570 6.483564 7.947301 2.799119 7.805077 8.448170 5.349120 6.456516 0.000000 2.861682 6.254519 7.049451 4.108560 2.694265 6.022771 4.859490 1.094659 2.145191 5.048518 2.161535 6.140295 4.895881 2.932876 5.393736 7.335706 3.501950 6.707162 7.562281 6.048132 7.617477 1.761957 0.000000 3.807820 4.999632 6.402801 4.400171 2.057701 6.107081 4.191023 2.175581 1.089765 5.713865 2.853313 6.622320 4.765632 3.270624 6.410767 7.978982 2.866359 7.793309 8.479483 5.208270 6.312320 2.488478 3.059627 0.000000 2.591219 6.171009 7.107350 4.029791 2.086710 6.108596 4.777922 2.166591 1.091951 5.075885 2.772870 6.247216 4.880827 2.631705 5.416402 7.496172 3.463738 6.803728 7.716639 6.028704 7.577812 3.062138 2.521520 1.760871 0.000000 4.346689 7.801502 8.979700 6.051692 4.123948 8.115480 6.687973 2.158464 2.779999 7.019504 1.096804 8.227110 6.888778 4.649685 7.193546 9.435771 2.162959 8.537917 9.553856 7.854470 9.130931 3.066060 2.503973 3.187622 2.546153 0.000000 5.099923 7.686171 8.935117 6.457491 4.631679 8.311452 6.799790 2.147064 3.481749 7.463181 1.095111 8.538972 7.110586 5.217331 7.765410 9.751958 2.155167 9.072217 9.973365 7.831569 8.917950 2.508221 2.422964 3.856221 3.739772 1.754337 0.000000 3.154863 3.304530 4.187623 2.464332 1.020515 3.805421 1.880169 3.049133 2.167113 3.882222 4.439010 4.504076 2.454526 2.016003 4.926648 5.890524 4.868416 6.204264 6.609827 3.069850 4.745957 2.944771 3.371743 2.362728 2.973249 4.875203 5.170851 0.000000 2.330941 7.532812 6.908728 2.928494 4.329983 4.404527 5.314192 5.623133 5.135716 2.160808 6.736766 3.409075 4.219864 3.010173 1.077430 3.929422 7.956187 2.160479 3.421659 6.517797 8.855810 6.197612 4.906497 6.076679 4.849000 6.480541 7.176826 4.966562 0.000000 6.241092 6.834259 4.879951 4.408032 6.720375 2.844052 5.257435 8.692893 8.130476 3.424491 10.178334 2.153969 4.127330 5.797658 3.934592 1.082694 11.104781 3.422371 2.172509 5.482295 7.532712 8.673068 8.203940 8.732555 8.394993 10.356576 10.600172 6.536290 5.012013 0.000000 5.544312 6.850121 8.520694 6.589354 4.252813 8.364644 6.390805 2.888671 2.888055 7.842833 2.189634 8.838683 7.020470 5.328563 8.374124 10.179194 1.093631 9.771096 10.583649 7.296334 8.006556 3.216697 3.892064 2.333691 3.098297 2.514698 3.077950 4.600509 7.864679 10.968601 0.000000 6.520778 8.161936 9.825733 7.783986 5.547983 9.608638 7.712775 3.514994 4.147850 8.963513 2.177958 10.011752 8.289622 6.482730 9.379638 11.318815 1.093964 10.757208 11.641351 8.616498 9.275145 3.782855 4.320119 3.887227 4.305714 2.522407 2.467336 5.953820 8.786431 12.137849 1.763670 0.000000 6.086698 6.595717 8.353094 6.868506 4.652293 8.446950 6.391550 2.808593 3.490547 8.153046 2.177404 9.031138 7.129900 5.745590 8.794086 10.376700 1.095268 10.164704 10.877403 7.150716 7.641458 2.589689 3.781266 3.101894 4.083935 3.077860 2.536752 4.803907 8.382598 11.097631 1.767645 1.768617 0.000000 4.786316 9.077056 7.891534 4.690530 6.604167 5.190704 6.906325 8.003906 7.558551 3.364603 9.151465 3.825916 5.622783 5.277178 2.140007 3.404844 10.403100 1.083546 2.150965 7.864994 10.237066 8.477364 7.222087 8.468272 7.311840 8.905501 9.506274 7.066405 2.473945 4.312520 10.329319 11.235228 10.783365 0.000000 6.289551 8.818600 7.122902 5.243940 7.540248 4.638392 6.902026 9.271812 8.772558 3.858769 10.616344 3.359612 5.605013 6.333652 3.417343 2.145287 11.752948 2.153459 1.083442 7.483265 9.719480 9.501512 8.582916 9.559534 8.765314 10.569421 10.982819 7.686349 4.305956 2.501926 11.655139 12.693885 11.945825 2.470060 0.000000 8.074670 2.092707 2.658645 6.210084 6.243807 5.210142 3.923381 7.899782 7.219501 7.125005 9.133794 6.581472 4.913651 6.848308 8.505897 7.539131 9.011315 9.260198 8.845403 2.683314 1.090998 7.278104 8.332699 6.860485 8.056462 9.809651 9.742214 5.242152 9.088032 7.410695 8.660736 10.036976 8.464642 10.329360 9.664938 0.000000 8.169354 2.024546 3.712315 6.625675 6.094730 6.085188 4.245413 7.242616 6.779404 7.752281 8.309908 7.448661 5.471034 6.956193 9.115252 8.559520 7.997291 10.038725 9.801476 3.248947 1.087921 6.476809 7.817572 6.288746 7.729640 9.108779 8.844344 5.087680 9.550195 8.571006 7.734055 8.957873 7.302881 11.085476 10.702454 1.787613 0.000000 8.048953 2.092874 2.657396 6.212449 6.263693 5.209524 3.925322 7.542352 7.199936 7.127189 8.793442 6.582559 4.914947 6.841729 8.510718 7.541467 8.768264 9.265787 8.849816 2.683418 1.090998 6.752732 7.888363 6.966057 8.159696 9.591942 9.220464 5.262281 9.093682 7.412354 8.633882 9.780997 8.097143 10.336194 9.669853 1.787607 1.787664 0.000000 5.467698 3.983795 2.068786 3.176574 4.948844 1.013735 2.721589 7.016649 6.397645 3.232739 8.541583 2.164989 2.067489 4.534919 4.508175 2.920506 9.186358 4.892120 4.266380 2.639881 4.693475 6.765125 6.826551 6.753576 6.940652 8.931690 9.041343 4.407407 5.391724 2.863719 9.004419 10.269962 9.000421 5.972695 5.054525 4.659021 5.715736 4.658096 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3196801 0.2138591 0.1309457 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= 570 RedAO= T EigKep= 1.37D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-07 NBFU= 568 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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.412384936265 -989.412384936 1 9.853024207170e+02 -5.634979573532e+03 1.996696789230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12106 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.75D+02 9.47D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 4.08D+01 1.11D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.92D-01 5.99D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.37D-03 3.02D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.95D-06 1.26D-04. 100 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.68D-09 4.06D-06. 39 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 7.08D-12 2.75D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.03D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 8.30D-15 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.123 -43.730 377.628 17.866 5.326 188.505 355.252 -36.100 378.973 20.222 6.127 194.954 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26198.400S Thu Mar 17 14:34:34 2022 -19.17164 -19.11723 -19.11026 -14.39981 -14.38085 -14.34190 -14.31637 -10.33216 -10.32664 -10.31980 -10.23441 -10.23228 -10.21682 -10.20071 -10.18762 -10.18675 -10.18178 -10.17994 -10.15994 -10.15927 -10.14947 -1.11787 -1.08732 -1.05307 -1.02446 -0.95130 -0.93484 -0.92434 -0.86265 -0.79402 -0.76763 -0.76292 -0.73591 -0.72385 -0.69413 -0.65764 -0.64671 -0.63243 -0.59747 -0.59304 -0.57219 -0.55700 -0.54803 -0.54363 -0.52605 -0.50858 -0.49298 -0.48773 -0.48345 -0.46816 -0.46087 -0.45471 -0.45261 -0.44547 -0.43982 -0.43359 -0.42202 -0.41455 -0.40597 -0.39093 -0.38159 -0.37310 -0.37139 -0.36723 -0.36496 -0.34488 -0.33907 -0.33215 -0.32829 -0.32442 -0.31650 -0.30702 -0.30101 -0.28482 -0.27300 -0.25376 -0.23312 -0.04845 -0.02338 -0.00476 0.00156 0.01459 0.01504 0.02465 0.02651 0.02961 0.03130 0.03504 0.04259 0.04587 0.04633 0.05201 0.05631 0.05816 0.06534 0.06891 0.07188 0.07271 0.07571 0.07726 0.08107 0.08225 0.09039 0.09286 0.09766 0.10393 0.10898 0.11372 0.11698 0.12161 0.12405 0.12659 0.12973 0.13243 0.13544 0.14024 0.14550 0.14656 0.15060 0.15362 0.15401 0.15811 0.16027 0.16525 0.16644 0.16895 0.17230 0.17850 0.17935 0.18184 0.18563 0.18912 0.19271 0.19777 0.19968 0.20155 0.20350 0.20490 0.20764 0.21102 0.21438 0.21978 0.22081 0.22599 0.22709 0.22892 0.23276 0.23517 0.23819 0.24570 0.24688 0.24883 0.25140 0.25332 0.25733 0.26042 0.26298 0.26390 0.26550 0.26982 0.27811 0.27893 0.28040 0.28483 0.28992 0.29178 0.29445 0.29842 0.30323 0.30384 0.30664 0.31112 0.31691 0.31810 0.32158 0.32591 0.33601 0.33641 0.34312 0.34489 0.35121 0.35286 0.35431 0.36218 0.36342 0.36456 0.37688 0.38636 0.39222 0.40264 0.40711 0.41635 0.42382 0.42779 0.43205 0.43976 0.44614 0.45176 0.45737 0.46058 0.47174 0.47447 0.47922 0.49118 0.50446 0.51129 0.51531 0.52447 0.52740 0.53764 0.53800 0.54138 0.54972 0.55121 0.55945 0.57059 0.57464 0.58075 0.58303 0.59480 0.59958 0.60635 0.61500 0.61744 0.62377 0.62607 0.63208 0.63834 0.64339 0.65154 0.66294 0.66737 0.67511 0.67622 0.68276 0.69064 0.69403 0.69760 0.70111 0.70665 0.71277 0.71627 0.71947 0.72550 0.72918 0.73444 0.73961 0.74176 0.74719 0.75681 0.76389 0.77033 0.77590 0.78088 0.79172 0.80334 0.82132 0.83035 0.83344 0.84626 0.85721 0.86046 0.86981 0.88406 0.89205 0.89785 0.90362 0.91378 0.91885 0.92327 0.92938 0.94298 0.94657 0.95830 0.97819 0.98703 0.99890 1.00231 1.00542 1.01319 1.01806 1.01997 1.02362 1.03800 1.05778 1.06160 1.07227 1.07981 1.08812 1.09384 1.09941 1.10208 1.11064 1.12003 1.12820 1.14105 1.14611 1.15310 1.15793 1.16039 1.17016 1.17817 1.19074 1.20350 1.20965 1.23340 1.24982 1.26098 1.27910 1.29334 1.30188 1.31425 1.32631 1.34163 1.35699 1.36944 1.38098 1.39474 1.40176 1.41173 1.43150 1.44639 1.45378 1.47107 1.48550 1.49357 1.50029 1.51342 1.52614 1.53054 1.54272 1.55040 1.55231 1.55428 1.56170 1.56335 1.56562 1.57939 1.59188 1.59992 1.60589 1.61250 1.61555 1.62651 1.63230 1.63805 1.65052 1.65160 1.66530 1.67751 1.68302 1.68541 1.70108 1.71042 1.71335 1.71986 1.72402 1.73472 1.73965 1.74723 1.74896 1.76982 1.77553 1.78307 1.80094 1.80852 1.81914 1.83460 1.84825 1.86511 1.86964 1.87621 1.87888 1.88638 1.88808 1.89450 1.90233 1.91744 1.92384 1.94007 1.96008 1.97890 1.99529 2.00016 2.00875 2.01516 2.02522 2.04440 2.05749 2.06331 2.10057 2.10349 2.11424 2.11721 2.12448 2.13147 2.15931 2.16986 2.17629 2.18653 2.19850 2.20776 2.21783 2.23021 2.25422 2.27523 2.28650 2.31136 2.32141 2.33213 2.34198 2.35946 2.38588 2.39671 2.40003 2.41994 2.42860 2.44158 2.45891 2.47609 2.47745 2.48915 2.50008 2.51891 2.52210 2.53678 2.53719 2.54110 2.54428 2.54590 2.56338 2.56903 2.59342 2.60463 2.61804 2.62846 2.63949 2.65688 2.67002 2.67471 2.69020 2.69764 2.71139 2.71577 2.72165 2.73163 2.73443 2.73888 2.75091 2.75681 2.77215 2.78223 2.79288 2.79638 2.81136 2.81732 2.82437 2.82940 2.84606 2.85247 2.85495 2.86294 2.87391 2.87696 2.88243 2.88900 2.90217 2.90781 2.91857 2.93877 2.94692 2.95056 2.96810 2.98355 2.99284 3.00260 3.02425 3.03799 3.04500 3.05235 3.07382 3.11802 3.12316 3.20775 3.20900 3.23950 3.26017 3.31253 3.32114 3.33880 3.34504 3.35996 3.38219 3.42209 3.44284 3.46569 3.48376 3.52920 3.54960 3.57214 3.60047 3.63086 3.63890 3.67269 3.71313 3.75123 3.78630 3.80584 3.81026 3.82316 3.83846 3.86349 3.87226 3.87674 3.89398 3.89588 3.91995 3.93602 3.96114 3.97003 4.03611 4.03961 4.06326 4.08934 4.11730 4.12535 4.21871 4.23025 4.35151 4.46330 4.70755 4.78304 4.83903 4.89227 4.95512 4.97295 5.03354 5.07302 5.09420 5.17598 5.25846 5.33034 5.34569 5.42918 5.70120 5.81561 5.88129 23.62041 23.81525 23.84954 23.87102 23.88355 23.91247 23.91837 23.94328 23.95089 23.96663 23.98326 24.06268 24.09776 24.18639 35.52446 35.64537 35.69878 35.72828 49.91849 50.00150 50.04219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.478520 -0.164004 -0.424320 -0.172977 -0.302918 -0.282736 -0.627126 -0.108136 -0.111063 1.059173 -0.279981 0.317831 0.393166 -0.015258 -0.535683 -0.632491 -0.523512 -0.482031 -0.238081 0.255457 -0.136244 0.155235 0.156503 0.177348 0.177379 0.147393 0.151358 0.435958 0.180628 0.167825 0.144826 0.147419 0.145089 0.170638 0.172020 0.176438 0.183162 0.176567 0.423669 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.478520 -0.164004 -0.424320 -0.172977 0.133039 0.140934 -0.627126 0.203602 0.243663 1.059173 0.018770 0.317831 0.393166 -0.015258 -0.355055 -0.464666 -0.086178 -0.311393 -0.066061 0.255457 0.399923 -0.00000 4.63885144e-01 8.89971690e-01 1.67040609e-01 3.54123113e+02 -4.37296364e+01 3.77627779e+02 1.78660938e+01 5.32563549e+00 1.88504860e+02 -8.3587 -6.2033 -0.0006 0.0002 0.0006 0.5907 17.3242 27.5649 37.6042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9527 27.4509 37.5938 47.1309 61.3517 68.4607 85.1541 93.8693 125.3411 131.7812 166.6084 182.0137 209.8891 212.8607 257.5685 269.2437 291.2007 292.6201 318.7086 327.2519 351.1418 394.6439 406.7478 413.5062 434.3000 519.6350 552.0272 573.6497 592.3920 635.5740 651.5261 670.0467 726.1823 730.2799 742.9898 751.3306 757.2812 762.5813 770.4660 791.0316 792.2778 835.0925 868.8173 888.1054 893.8263 940.1903 954.2106 955.7196 969.4821 989.7400 994.8212 1032.9386 1048.3708 1073.7432 1096.8643 1117.6433 1126.4933 1148.4799 1171.0715 1171.4486 1174.2064 1202.3734 1206.5048 1222.2936 1260.9946 1270.3291 1281.5991 1293.8836 1307.9805 1347.4128 1350.7672 1353.7435 1371.7896 1386.1194 1406.8355 1409.1702 1414.1150 1468.1745 1470.1474 1473.3729 1473.7799 1479.1447 1485.5584 1490.6650 1492.1559 1493.9162 1506.2732 1563.8430 1593.4471 1629.2507 1637.3196 1658.6940 1689.6133 3010.1409 3015.9106 3017.3481 3044.6463 3050.6991 3058.3047 3067.3689 3076.7042 3084.6724 3122.0385 3128.9026 3159.9484 3180.6744 3193.5706 3205.9431 3256.6871 3385.5424 3565.3733 3.9206 4.7194 3.1541 4.9349 5.1352 4.6036 4.9708 4.3704 2.1277 3.6349 3.7225 1.4180 1.8004 3.1021 3.8267 3.5308 4.5512 2.0883 4.5349 3.8771 5.7525 5.3967 3.1532 7.1766 3.2339 3.5287 6.2168 2.5107 1.2947 6.2871 5.6225 1.3279 4.9602 6.0188 2.0923 2.9342 1.4926 2.4353 3.7017 1.8537 6.8192 2.6270 1.3769 2.2984 3.7762 3.7008 5.5963 1.3673 1.8079 1.9755 1.2836 2.1402 4.1946 2.6517 4.3088 2.6903 1.8747 2.3572 2.0045 1.2747 1.1486 1.8013 1.4753 2.7989 1.3584 2.9287 3.0347 1.2968 2.9180 1.2192 2.4091 1.2937 1.3560 4.2561 1.2547 5.3686 1.3955 1.0791 1.1934 1.0651 1.0432 1.0570 1.0607 1.6079 1.4151 1.1431 2.8865 2.0118 5.0363 7.5198 7.9665 6.9579 9.5897 1.0628 1.0537 1.0469 1.0966 1.0299 1.1003 1.0635 1.1012 1.1018 1.1041 1.1086 1.1064 1.0881 1.0926 1.0965 1.0936 1.0827 1.0821 0.0007 0.0021 0.0026 0.0065 0.0114 0.0127 0.0212 0.0227 0.0197 0.0372 0.0609 0.0277 0.0467 0.0828 0.1496 0.1508 0.2274 0.1054 0.2714 0.2446 0.4179 0.4952 0.3074 0.7230 0.3594 0.5614 1.1162 0.4868 0.2677 1.4964 1.4062 0.3512 1.5411 1.8912 0.6805 0.9759 0.5043 0.8344 1.2947 0.6834 2.5219 1.0794 0.6124 1.0681 1.7775 1.9274 3.0022 0.7358 1.0012 1.1402 0.7484 1.3454 2.7163 1.8012 3.0543 1.9800 1.4016 1.8319 1.6196 1.0306 0.9330 1.5343 1.2653 2.4637 1.2726 2.7845 2.9368 1.2792 2.9413 1.3041 2.5897 1.3969 1.5035 4.8180 1.4631 6.2811 1.6442 1.3704 1.5197 1.3623 1.3349 1.3625 1.3791 2.1051 1.8564 1.5031 3.8586 2.8988 7.5342 11.7607 12.5830 11.2787 16.1298 5.6738 5.6466 5.6155 5.9891 5.6475 6.0635 5.8954 6.1416 6.1769 6.3406 6.3946 6.5090 6.4855 6.5652 6.6403 6.8337 7.3118 8.1047 1.3198 4.0535 0.7378 4.4438 0.1201 8.2189 0.8977 0.5911 0.0688 9.4863 14.6740 0.1593 1.7520 3.7925 4.7105 3.4905 0.4295 3.0298 41.9609 15.6665 2.4094 18.9928 15.7283 1.9149 4.7552 42.3051 0.2236 53.9949 121.3002 36.9087 15.7713 159.3744 4.0535 38.0266 12.0678 24.4000 148.7018 13.6822 11.0037 28.9274 51.2472 42.7310 0.0108 3.3285 0.6040 6.3193 46.2418 5.6678 1.9283 1.2291 0.0287 43.4890 82.2155 13.8287 135.9675 556.6208 3.8988 764.4029 99.3420 1.2224 0.6277 133.3664 141.1231 371.9169 1.2833 588.6698 363.1832 30.6448 415.7175 31.3560 65.3584 43.9310 10.1754 437.1466 23.1326 74.8694 17.0043 9.3991 139.7459 15.5555 18.6999 21.9649 20.7186 156.2196 57.7859 9.6162 23.0542 1100.6643 1526.7432 459.3811 402.1793 107.5165 1064.3897 53.2867 38.6979 33.0151 48.3356 44.2450 52.2559 42.4762 102.1224 94.4394 41.4438 29.5539 19.2119 3.2849 13.4728 4.9327 2.3226 638.6721 356.8807 0.03 -0.05 0.11 -0.07 -0.06 -0.02 -0.08 -0.03 0.10 0.02 -0.03 -0.04 0.03 -0.07 -0.16 -0.02 -0.01 0.04 -0.03 -0.05 -0.02 0.04 0.17 -0.01 0.03 -0.07 -0.07 0.03 -0.01 -0.03 0.02 0.20 0.11 0.00 -0.00 0.02 -0.01 -0.03 -0.01 0.02 -0.05 -0.02 0.05 -0.00 -0.07 0.01 0.02 0.04 0.04 0.15 -0.00 0.05 0.01 -0.05 0.03 0.03 0.00 -0.06 -0.04 0.03 -0.10 -0.06 0.03 0.08 0.26 -0.16 0.03 0.23 0.08 0.03 -0.15 -0.18 0.01 -0.17 0.08 -0.03 0.11 0.25 0.03 0.36 0.16 0.03 -0.07 -0.19 0.07 -0.01 -0.11 -0.01 0.03 0.07 0.02 -0.01 -0.04 0.02 0.19 0.09 0.08 0.23 -0.14 0.07 0.02 -0.09 0.03 0.04 0.01 -0.06 -0.03 0.07 -0.10 -0.08 -0.02 -0.16 -0.07 0.06 -0.04 -0.01 0.07 -0.01 -0.01 0.24 -0.01 -0.01 0.10 0.02 0.01 -0.12 0.00 -0.01 0.11 0.01 -0.02 0.07 0.02 0.00 -0.05 -0.00 -0.01 0.10 -0.09 0.08 -0.01 0.01 -0.02 0.02 0.01 -0.00 0.04 -0.07 0.04 -0.07 0.02 0.01 -0.06 0.01 -0.00 0.05 -0.00 -0.01 0.15 0.01 -0.00 0.04 0.04 0.02 -0.16 -0.04 -0.05 -0.27 0.03 0.01 -0.06 0.04 0.02 -0.16 0.01 -0.00 0.02 0.00 -0.01 0.03 -0.16 0.12 -0.08 -0.12 0.13 0.10 0.05 -0.05 -0.08 0.05 -0.06 0.08 0.01 -0.02 0.03 -0.16 0.13 -0.07 0.01 -0.02 0.02 0.00 -0.01 0.11 0.05 0.02 -0.24 0.05 -0.16 -0.27 -0.03 -0.07 -0.31 -0.11 0.01 -0.37 0.03 0.01 -0.06 0.05 0.02 -0.23 -0.09 -0.03 -0.06 -0.01 -0.01 0.12 0.11 0.03 -0.02 0.03 0.01 -0.11 0.04 -0.03 -0.07 -0.05 -0.04 0.06 -0.02 0.00 -0.11 0.01 -0.02 0.04 0.01 -0.03 0.06 0.01 0.00 -0.03 -0.01 -0.03 0.04 -0.02 -0.11 -0.04 0.01 -0.03 -0.00 0.03 -0.01 0.03 -0.09 0.05 -0.11 0.02 0.01 -0.02 0.00 -0.02 0.01 0.02 -0.03 0.01 0.04 -0.00 0.06 0.03 0.03 -0.04 0.00 0.27 0.07 0.05 0.02 0.04 0.04 0.03 -0.01 -0.03 -0.02 -0.01 -0.07 -0.04 0.02 0.08 -0.17 0.06 -0.09 -0.24 -0.11 0.03 0.01 0.04 0.02 0.01 -0.06 -0.21 0.14 -0.26 -0.10 -0.08 -0.15 0.01 -0.04 0.09 0.05 -0.02 0.10 0.02 0.04 -0.07 0.01 0.42 0.11 -0.05 0.38 0.02 0.12 0.18 0.23 0.06 0.02 0.07 0.05 0.05 -0.02 -0.15 -0.04 -0.05 -0.09 -0.06 0.10 0.01 -0.01 -0.02 -0.00 0.01 -0.06 0.01 -0.01 0.07 0.03 0.01 -0.21 -0.04 -0.01 0.28 0.00 -0.00 0.06 -0.00 -0.01 0.11 -0.00 -0.00 0.08 0.00 -0.00 0.03 -0.05 -0.09 0.01 -0.00 -0.01 0.04 0.01 0.00 0.00 -0.07 -0.03 -0.09 0.01 0.00 0.02 0.00 -0.00 0.07 0.00 -0.00 0.08 0.02 0.01 -0.08 0.02 0.01 -0.04 -0.02 0.08 -0.00 0.03 0.02 -0.14 0.03 0.01 -0.12 -0.00 -0.00 0.06 0.03 0.01 -0.24 -0.03 -0.14 0.08 -0.09 -0.16 -0.03 0.01 0.03 0.07 0.02 0.03 -0.01 -0.10 0.03 -0.18 -0.10 -0.13 -0.12 -0.00 -0.00 0.08 0.02 0.01 -0.10 0.02 0.01 -0.03 0.01 0.19 0.03 -0.04 0.12 -0.07 0.01 0.02 0.10 0.04 0.02 -0.21 0.04 0.02 -0.17 0.22 -0.04 -0.10 0.06 0.03 -0.49 -0.19 0.06 -0.15 -0.01 -0.00 0.11 0.01 -0.01 0.01 0.01 -0.00 -0.08 -0.03 -0.02 0.23 0.02 -0.00 -0.06 -0.01 -0.01 0.09 0.04 0.02 -0.24 0.03 0.01 -0.18 -0.05 -0.00 0.04 -0.01 -0.01 0.06 0.01 0.00 -0.02 -0.05 0.01 -0.01 0.03 0.01 -0.14 0.03 0.01 -0.16 0.01 -0.01 0.01 -0.00 -0.01 0.15 0.03 0.02 -0.12 -0.02 0.02 -0.06 -0.00 -0.01 0.18 0.01 0.01 0.05 0.00 -0.01 0.00 -0.03 -0.02 0.18 -0.06 -0.00 0.04 -0.07 -0.01 0.06 0.01 -0.01 0.04 0.01 -0.01 0.06 -0.04 0.01 0.01 -0.10 0.03 -0.01 0.00 -0.00 0.04 -0.01 -0.02 0.25 0.04 0.03 -0.21 0.02 -0.01 -0.06 -0.03 0.03 -0.09 -0.03 0.03 -0.08 -0.02 -0.02 0.32 0.01 0.01 0.07 0.13 0.11 0.37 -0.01 -0.01 0.04 -0.23 -0.17 0.30 0.03 0.02 -0.23 -0.06 0.02 0.32 0.02 0.04 0.01 0.01 -0.00 0.02 -0.02 0.02 0.01 0.01 0.00 -0.19 -0.01 0.01 -0.04 -0.00 0.02 -0.04 0.08 -0.10 -0.13 0.01 -0.02 -0.14 -0.03 0.01 0.02 0.07 -0.09 -0.10 -0.02 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.02 0.06 -0.04 0.01 0.03 -0.02 -0.01 -0.03 0.02 0.02 0.16 -0.04 -0.00 0.01 -0.03 -0.01 -0.01 0.01 0.02 -0.01 0.04 0.03 0.08 0.11 -0.14 -0.07 0.10 -0.14 -0.21 -0.02 0.00 -0.08 -0.01 0.01 -0.19 0.01 0.01 -0.26 0.17 -0.26 -0.12 0.00 0.01 -0.28 -0.05 0.01 0.05 -0.01 -0.01 -0.06 -0.06 0.23 0.19 0.02 0.01 0.15 0.06 -0.09 0.35 -0.05 -0.01 0.03 -0.03 -0.02 -0.02 0.06 0.05 0.10 0.05 0.05 0.08 0.03 -0.02 0.09 -0.00 0.01 -0.05 -0.02 0.02 -0.15 -0.04 -0.03 0.03 -0.04 0.01 0.10 -0.02 -0.01 0.14 0.03 0.04 -0.13 0.02 -0.01 -0.06 -0.02 -0.02 0.17 0.08 0.08 -0.07 0.02 0.06 -0.10 -0.02 -0.02 0.08 0.11 0.02 0.03 0.01 -0.01 -0.07 -0.01 -0.01 0.09 -0.00 0.02 -0.05 -0.05 -0.03 0.21 0.02 -0.01 -0.19 0.04 -0.04 0.05 -0.04 -0.03 0.11 -0.00 -0.02 -0.10 -0.03 -0.01 0.10 -0.05 -0.01 -0.15 0.08 0.09 -0.09 0.14 0.12 -0.08 0.01 0.06 -0.08 -0.01 0.06 -0.10 0.11 0.00 0.06 0.17 0.05 0.06 0.03 0.03 0.00 -0.08 -0.04 0.38 0.05 -0.01 -0.33 -0.01 -0.06 0.04 0.06 -0.08 0.11 0.03 -0.03 0.03 -0.06 -0.04 0.21 0.01 -0.03 -0.19 -0.04 -0.11 -0.19 -0.05 -0.03 -0.21 -0.06 0.12 -0.17 0.03 -0.01 -0.08 0.03 -0.07 -0.07 0.10 0.09 0.03 0.06 -0.11 0.02 -0.05 -0.02 0.02 -0.05 -0.11 -0.07 -0.09 0.02 -0.02 -0.09 0.00 0.03 -0.04 -0.03 -0.02 -0.03 -0.16 -0.04 -0.02 0.02 0.01 -0.06 0.01 0.05 -0.05 0.05 -0.02 -0.09 -0.01 0.01 -0.02 -0.07 -0.04 0.03 0.03 0.05 -0.03 0.12 -0.03 -0.04 0.01 0.02 0.05 0.09 0.04 0.02 0.13 -0.01 0.01 -0.02 0.03 0.29 0.07 0.00 -0.00 0.02 -0.09 -0.05 -0.01 0.03 -0.05 -0.23 -0.13 0.01 -0.22 0.05 -0.11 -0.03 0.12 -0.05 0.09 0.08 -0.10 -0.11 -0.03 0.07 -0.01 0.08 -0.07 0.15 -0.06 -0.07 -0.08 -0.01 -0.06 0.05 0.08 0.01 0.05 -0.05 0.09 0.10 0.06 0.03 0.17 -0.02 0.32 -0.03 -0.01 0.34 0.20 0.01 0.33 0.04 -0.01 -0.13 0.05 -0.03 -0.02 0.01 0.02 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.09 -0.15 0.04 -0.00 -0.02 0.03 -0.03 0.01 -0.01 0.03 -0.00 0.06 -0.02 0.00 -0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.04 0.00 -0.01 -0.02 -0.01 -0.01 0.18 0.06 -0.12 -0.05 -0.01 0.00 -0.04 -0.02 0.00 -0.01 0.01 0.01 0.01 0.02 -0.01 0.21 -0.22 0.15 0.07 -0.27 -0.09 -0.04 0.03 0.15 -0.03 0.04 -0.06 -0.06 -0.08 0.18 -0.05 0.17 0.09 -0.02 0.00 -0.01 -0.05 0.01 -0.01 -0.02 -0.02 -0.01 0.15 -0.27 -0.20 0.09 0.27 0.07 0.41 0.22 -0.37 -0.06 -0.01 0.01 -0.04 -0.03 0.01 -0.00 0.00 -0.03 0.01 0.03 -0.00 0.03 0.04 -0.03 -0.01 0.00 -0.01 0.01 0.01 0.07 -0.03 -0.02 0.21 -0.01 0.00 0.09 0.02 0.01 -0.13 -0.00 -0.00 0.01 0.03 0.01 -0.12 0.00 -0.00 0.05 -0.03 0.00 0.01 -0.00 -0.01 0.02 0.02 0.01 -0.12 -0.02 -0.01 -0.02 0.02 0.01 -0.09 0.02 0.01 -0.07 0.01 0.01 -0.00 0.01 0.01 -0.08 0.00 -0.01 0.04 -0.03 -0.00 0.01 -0.01 -0.01 0.06 -0.02 -0.02 0.13 -0.01 -0.00 0.12 0.02 0.01 -0.20 -0.05 0.01 0.00 -0.04 0.01 0.03 0.00 -0.02 -0.00 0.01 -0.02 0.03 -0.01 0.01 -0.05 -0.03 -0.05 -0.03 -0.00 -0.00 -0.02 0.02 0.01 -0.12 -0.00 -0.01 0.09 -0.01 0.06 0.02 -0.02 -0.03 -0.05 -0.07 -0.03 0.06 -0.02 -0.01 0.12 -0.03 -0.03 0.26 -0.21 -0.20 -0.49 -0.01 -0.00 -0.03 0.31 0.26 -0.39 0.02 0.00 -0.04 -0.14 -0.02 0.03 -0.01 -0.05 0.01 -0.02 -0.12 -0.00 -0.02 -0.07 -0.02 0.02 0.07 0.02 -0.07 -0.02 -0.01 -0.05 -0.07 -0.03 0.05 0.05 0.03 -0.04 0.26 0.04 0.01 -0.03 -0.00 0.07 0.00 -0.04 -0.03 0.01 0.00 -0.05 -0.07 -0.02 -0.05 -0.02 0.01 0.08 -0.02 0.00 -0.01 0.09 0.01 0.07 -0.00 -0.03 0.10 0.06 0.01 0.06 0.11 0.02 -0.03 -0.09 -0.01 0.07 -0.07 -0.00 0.04 -0.04 0.16 0.08 -0.01 -0.10 0.01 0.44 0.25 -0.21 0.38 -0.14 0.13 0.04 -0.09 0.05 -0.07 -0.06 0.14 0.06 0.00 0.12 -0.06 0.00 -0.07 0.14 0.02 0.10 0.05 -0.01 0.08 -0.04 -0.09 0.01 -0.03 0.01 0.16 0.08 0.01 0.07 0.16 0.02 0.04 -0.10 -0.05 0.09 -0.01 0.05 0.14 -0.09 -0.03 -0.10 -0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.07 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.02 0.01 -0.11 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.05 -0.00 0.00 0.00 -0.01 -0.00 0.05 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.04 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.06 0.01 0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.06 0.01 -0.00 -0.03 -0.01 -0.01 -0.00 -0.01 0.01 0.02 0.01 0.01 -0.01 0.00 0.00 -0.05 0.02 0.00 -0.12 -0.44 0.08 -0.35 -0.08 -0.04 0.55 0.51 -0.03 -0.22 0.00 -0.00 0.01 -0.03 0.02 0.01 0.02 -0.03 0.04 0.03 0.01 0.00 0.01 -0.00 -0.00 -0.02 0.03 -0.01 0.03 -0.01 0.01 0.05 0.00 -0.03 -0.04 -0.05 -0.07 -0.05 0.04 -0.06 0.02 -0.01 0.02 -0.08 0.00 0.04 0.02 -0.01 0.02 0.03 -0.01 -0.01 -0.02 0.02 -0.00 0.04 -0.00 0.01 0.03 0.01 0.01 -0.11 -0.03 0.04 0.05 0.01 -0.00 0.05 0.02 -0.01 0.04 -0.00 0.01 -0.03 -0.02 -0.02 0.02 -0.09 -0.01 -0.05 -0.11 -0.14 -0.04 0.10 0.01 -0.06 0.10 -0.14 -0.16 -0.06 0.13 -0.00 0.11 0.09 -0.01 0.03 -0.03 0.06 -0.02 0.02 0.02 0.03 0.01 -0.37 -0.41 -0.10 -0.17 0.12 0.48 0.18 0.16 -0.26 0.06 0.01 -0.01 0.05 0.03 -0.02 0.02 -0.04 0.02 -0.04 -0.05 -0.13 -0.12 0.05 0.00 0.03 -0.01 0.00 -0.01 0.00 0.01 0.04 0.01 -0.21 0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 0.02 0.00 -0.06 -0.02 -0.02 0.23 -0.01 -0.01 -0.03 -0.01 0.02 -0.02 0.02 0.00 -0.10 -0.02 0.00 0.01 0.02 0.01 -0.11 -0.00 -0.01 0.08 -0.01 0.00 0.01 0.03 0.01 -0.08 0.01 0.01 -0.00 -0.03 -0.01 0.01 0.01 0.00 0.03 0.00 -0.00 0.10 0.01 -0.00 0.01 -0.02 -0.01 0.07 0.01 -0.02 -0.01 -0.01 -0.03 -0.05 -0.01 0.04 -0.00 -0.02 0.04 -0.05 -0.04 -0.02 0.04 0.01 0.03 0.03 -0.01 0.00 0.04 0.03 0.00 -0.10 -0.00 0.01 0.04 -0.12 -0.13 -0.03 -0.05 0.04 0.16 0.06 0.05 -0.08 0.01 -0.00 0.09 -0.02 -0.01 0.23 -0.34 0.24 -0.09 -0.09 -0.05 0.56 0.34 -0.23 -0.02 0.00 -0.00 0.01 -0.06 0.02 0.04 0.06 -0.01 -0.02 0.08 0.04 -0.00 0.01 0.00 -0.19 -0.05 -0.00 -0.12 -0.02 -0.04 0.21 0.05 0.02 0.05 -0.02 -0.06 0.08 -0.07 -0.03 0.05 0.01 -0.02 -0.10 -0.06 -0.00 0.04 -0.00 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.02 -0.09 0.03 -0.02 0.06 0.02 0.03 -0.11 -0.00 0.01 -0.04 0.04 0.01 0.13 0.05 0.04 -0.05 0.08 0.02 0.02 -0.09 0.00 -0.01 0.03 -0.09 0.12 -0.05 -0.12 0.03 -0.11 -0.02 0.11 -0.13 -0.02 0.04 -0.06 -0.02 0.07 -0.12 0.03 0.03 -0.07 -0.00 -0.16 0.05 -0.05 0.14 -0.00 0.06 -0.16 0.22 0.23 0.05 0.04 -0.11 -0.38 -0.25 -0.10 0.13 0.04 0.00 0.28 0.06 0.06 -0.10 -0.13 0.09 -0.00 -0.14 -0.11 -0.01 -0.12 0.05 -0.00 -0.01 -0.05 0.22 0.07 0.03 0.04 -0.08 -0.01 -0.02 -0.11 -0.05 -0.03 0.06 0.04 -0.15 0.04 0.02 0.07 -0.01 0.02 0.19 -0.06 -0.04 -0.00 -0.01 0.04 -0.01 0.05 0.02 0.02 0.03 0.04 -0.09 0.02 -0.01 -0.06 0.03 0.03 -0.01 0.00 0.01 0.02 0.05 0.03 -0.01 -0.04 0.02 0.03 0.03 -0.02 -0.10 -0.02 -0.00 0.03 -0.07 -0.03 0.10 -0.03 -0.04 -0.05 -0.11 -0.05 -0.02 0.13 -0.03 0.02 -0.08 0.05 -0.03 -0.01 0.08 0.04 0.06 0.01 -0.02 0.09 0.01 0.04 0.05 0.03 -0.13 0.04 -0.10 -0.08 0.06 0.03 0.02 -0.08 0.05 0.08 0.08 -0.06 -0.14 -0.27 -0.24 -0.08 -0.07 0.13 0.39 0.25 0.11 -0.15 -0.12 -0.05 0.23 -0.03 -0.07 -0.08 0.17 -0.12 0.02 0.19 0.12 0.04 0.18 -0.13 0.02 -0.03 0.03 0.18 -0.05 0.20 -0.01 -0.01 -0.15 -0.02 -0.00 -0.15 -0.01 0.03 0.08 0.03 -0.07 0.13 -0.03 0.06 0.06 -0.03 -0.01 -0.08 0.01 0.00 -0.07 -0.01 -0.00 -0.11 -0.03 0.01 0.06 0.04 -0.05 0.01 0.07 0.04 0.05 0.02 0.06 0.02 0.00 -0.02 0.19 -0.00 -0.03 0.07 0.01 0.03 0.02 0.03 0.00 0.01 -0.02 -0.03 0.04 -0.03 -0.01 0.01 -0.00 -0.01 -0.12 -0.01 0.07 -0.18 -0.00 0.07 -0.05 -0.04 -0.02 -0.09 -0.00 -0.11 -0.27 -0.12 0.18 -0.17 0.06 -0.12 -0.06 0.17 -0.05 0.14 0.11 -0.17 0.14 -0.00 -0.05 0.09 -0.00 0.05 -0.00 0.04 0.20 0.18 0.06 0.03 -0.09 -0.30 -0.20 -0.08 0.11 -0.05 0.04 -0.07 -0.02 -0.02 -0.01 0.09 -0.22 0.00 0.10 -0.11 0.02 0.10 -0.23 -0.00 0.04 0.07 -0.03 -0.07 0.03 -0.01 0.07 -0.04 0.01 0.09 -0.04 0.01 -0.03 -0.01 -0.01 -0.03 0.03 0.04 -0.03 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.07 0.03 0.03 -0.08 0.03 -0.03 -0.01 -0.01 0.06 -0.06 -0.09 -0.04 -0.00 -0.01 -0.02 -0.01 -0.00 -0.03 0.03 0.01 -0.01 -0.00 -0.00 -0.04 0.04 -0.01 0.08 0.03 0.02 -0.00 0.03 0.01 -0.02 0.05 0.00 0.07 -0.01 0.01 -0.08 -0.03 -0.01 -0.19 0.15 -0.11 0.02 0.23 0.19 -0.02 -0.24 -0.14 0.17 -0.19 0.19 0.14 0.04 -0.23 0.04 -0.23 -0.15 -0.06 0.04 0.05 0.00 -0.02 0.00 -0.06 0.06 -0.01 -0.11 -0.14 -0.05 0.00 0.22 0.30 0.38 0.10 -0.08 0.02 0.04 0.02 -0.01 0.06 0.00 -0.11 0.04 -0.01 -0.13 -0.14 -0.03 -0.12 0.04 -0.01 -0.03 -0.01 0.00 -0.14 0.07 -0.01 -0.11 0.07 -0.03 -0.14 0.14 -0.01 0.01 -0.02 -0.02 -0.07 0.05 -0.12 0.06 -0.05 -0.07 0.01 0.00 0.05 -0.04 0.02 0.10 -0.04 -0.08 0.07 0.02 -0.08 0.05 -0.01 -0.06 -0.05 0.03 -0.08 0.04 0.04 -0.00 -0.02 -0.05 0.07 -0.05 0.11 -0.08 0.05 0.05 -0.06 0.06 0.04 0.02 -0.01 0.14 -0.05 -0.03 0.13 -0.04 -0.01 -0.10 0.05 0.00 0.12 0.06 0.02 -0.17 0.06 0.02 -0.04 0.10 0.20 -0.14 -0.22 -0.02 0.02 -0.17 0.21 0.07 0.02 -0.18 -0.08 -0.21 -0.11 -0.12 0.06 -0.07 0.14 -0.12 0.07 0.01 -0.03 0.07 -0.02 -0.04 -0.03 -0.01 0.15 0.10 0.21 0.05 -0.04 0.16 -0.04 -0.09 0.14 0.00 -0.05 0.17 -0.03 0.03 0.19 0.23 0.06 0.19 -0.05 0.02 0.10 -0.09 0.00 -0.14 0.02 -0.02 -0.03 0.05 0.02 -0.04 0.06 0.00 -0.02 -0.04 0.03 -0.02 0.07 0.21 -0.03 -0.06 0.10 0.01 0.02 -0.08 0.04 -0.02 -0.16 0.07 -0.07 -0.14 0.00 -0.06 -0.09 0.03 0.03 0.08 -0.01 -0.05 -0.07 -0.02 -0.02 0.03 -0.04 0.03 0.08 0.06 -0.06 -0.07 -0.00 0.00 -0.08 0.05 -0.00 0.02 0.06 -0.02 0.06 0.04 0.01 0.05 -0.02 0.03 -0.02 0.02 0.05 0.00 0.11 0.03 -0.24 0.07 0.03 -0.14 0.08 -0.16 -0.28 0.32 -0.10 -0.09 -0.08 -0.08 0.24 0.12 0.23 0.16 -0.04 0.07 0.17 0.09 -0.09 -0.08 -0.04 0.04 -0.09 0.20 0.11 0.08 0.08 -0.07 -0.18 -0.10 -0.06 0.10 0.08 -0.02 0.16 0.04 0.04 0.13 0.03 0.02 0.00 0.03 0.08 -0.01 0.02 0.05 0.00 0.01 -0.06 0.01 0.01 0.00 -0.04 -0.02 -0.03 0.05 -0.02 0.02 0.02 -0.04 0.00 0.32 -0.03 -0.03 -0.18 0.02 0.01 0.14 0.05 0.01 -0.20 -0.03 0.01 0.11 -0.08 0.01 0.07 0.03 0.04 -0.08 -0.02 -0.03 -0.04 0.06 0.03 -0.15 0.01 0.01 0.13 -0.02 -0.00 0.02 0.03 0.05 -0.19 0.06 0.00 -0.16 0.00 0.01 -0.01 -0.01 -0.00 0.07 -0.01 -0.03 0.15 0.01 -0.01 -0.06 0.03 -0.04 -0.00 -0.10 0.01 0.11 -0.03 0.02 0.12 -0.11 0.02 0.13 -0.21 -0.00 0.08 0.06 0.04 -0.14 -0.08 -0.16 -0.09 -0.04 -0.03 -0.16 0.03 0.07 -0.27 0.08 -0.01 -0.21 -0.04 -0.03 -0.03 -0.02 0.07 0.05 0.09 0.03 -0.03 -0.06 -0.02 0.21 -0.04 -0.06 0.39 0.06 -0.10 -0.01 0.05 0.00 -0.03 0.03 -0.02 -0.01 0.05 0.04 -0.14 -0.04 -0.10 -0.01 -0.02 -0.17 -0.02 -0.03 0.30 0.01 -0.02 -0.01 -0.05 -0.04 -0.09 0.06 0.02 0.03 -0.00 0.13 0.02 0.04 -0.07 0.04 -0.06 -0.08 0.03 -0.07 -0.02 0.05 -0.00 -0.00 -0.08 0.04 0.00 0.04 0.01 0.04 -0.01 -0.01 -0.04 -0.10 0.01 -0.07 0.07 0.01 -0.01 0.06 0.02 0.10 0.01 0.02 -0.08 0.07 -0.01 -0.06 0.05 -0.02 0.09 0.02 0.02 0.15 -0.23 0.01 -0.17 0.09 -0.14 0.03 0.19 -0.01 0.02 0.11 -0.06 -0.13 0.05 -0.11 -0.01 -0.09 0.06 0.02 -0.03 0.06 -0.00 -0.10 0.02 -0.09 0.08 0.02 -0.01 0.05 0.03 0.22 0.04 0.05 0.04 0.14 -0.08 0.19 -0.01 0.06 -0.08 0.07 -0.01 -0.06 0.02 -0.05 0.20 -0.31 0.02 0.22 -0.07 0.03 0.21 -0.31 0.00 0.01 0.03 0.04 0.08 0.00 0.01 0.00 0.05 0.00 0.01 -0.12 -0.01 0.01 0.03 -0.01 -0.09 -0.04 0.03 0.03 0.02 0.01 -0.04 -0.01 -0.00 -0.14 0.06 -0.07 -0.15 0.06 -0.09 0.03 0.03 0.00 -0.04 -0.14 0.07 0.05 0.01 0.01 0.01 0.02 -0.00 -0.03 0.00 0.01 0.04 0.02 0.01 0.06 -0.05 0.01 0.16 0.02 0.03 0.03 -0.03 0.00 0.05 -0.06 -0.00 -0.03 -0.01 -0.00 -0.05 0.07 -0.00 -0.32 0.13 -0.19 0.03 0.28 -0.00 -0.04 0.16 -0.07 -0.21 0.10 -0.14 -0.05 -0.16 0.11 -0.02 -0.06 0.10 -0.08 -0.04 -0.02 0.02 0.04 0.02 0.08 -0.07 0.02 0.37 0.07 0.08 0.04 0.26 -0.15 0.32 -0.01 0.10 -0.02 -0.04 -0.01 0.05 -0.07 -0.01 -0.06 0.10 -0.01 -0.07 0.02 -0.01 -0.07 0.10 -0.00 0.02 0.03 0.01 0.41 0.15 0.06 -0.02 -0.06 -0.00 -0.01 0.07 0.00 -0.06 0.06 0.03 -0.05 0.06 -0.01 -0.03 -0.12 -0.01 0.02 0.02 -0.00 -0.02 0.01 -0.01 -0.05 0.06 -0.02 -0.16 -0.17 -0.02 -0.00 -0.02 0.01 -0.19 -0.17 -0.03 -0.01 0.01 0.01 0.04 0.16 0.02 0.02 -0.17 -0.03 -0.18 0.03 -0.04 0.03 0.00 0.00 0.08 0.01 0.02 -0.01 0.10 0.02 0.02 0.00 -0.00 0.04 -0.08 0.00 -0.03 0.00 0.01 0.02 0.03 -0.05 -0.05 0.08 0.01 -0.05 0.08 -0.05 -0.00 -0.02 0.02 0.00 -0.01 0.02 -0.09 0.06 0.01 0.16 -0.31 -0.05 -0.33 0.19 -0.08 0.06 0.01 0.01 0.01 0.03 -0.03 0.04 -0.00 0.01 0.20 0.04 0.04 0.02 0.22 0.05 0.06 -0.11 0.00 0.07 -0.02 0.01 0.06 -0.11 -0.00 0.14 -0.21 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.06 0.00 0.00 0.01 0.01 0.00 -0.06 -0.01 -0.00 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.22 -0.00 -0.00 0.00 -0.03 -0.01 0.23 0.01 0.00 -0.07 0.00 -0.00 -0.02 0.03 0.02 -0.18 0.03 0.01 -0.19 0.00 0.00 0.00 -0.01 -0.01 0.09 -0.01 -0.01 0.07 -0.00 -0.00 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.04 0.08 0.06 -0.61 0.10 0.04 -0.62 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.07 -0.00 -0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.13 -0.05 0.01 0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 0.06 -0.05 0.03 0.20 0.09 -0.10 -0.02 -0.02 -0.00 0.01 -0.02 -0.00 -0.12 -0.03 -0.00 0.17 0.05 0.04 0.02 -0.04 0.01 -0.16 -0.15 0.08 -0.02 -0.00 -0.02 0.00 -0.03 0.01 0.12 0.00 -0.05 -0.05 -0.06 -0.01 -0.04 0.06 -0.01 0.01 0.00 0.02 -0.04 0.01 -0.02 -0.08 0.06 0.00 -0.01 0.00 -0.00 -0.00 0.03 0.00 -0.36 0.01 -0.08 -0.11 0.13 0.18 0.18 0.03 -0.01 0.22 0.06 0.03 -0.26 -0.23 0.21 -0.11 0.06 0.15 0.25 0.09 -0.12 -0.07 -0.04 -0.01 -0.04 0.07 -0.00 0.21 0.02 0.07 -0.11 0.25 -0.13 0.18 -0.01 0.06 0.03 0.04 -0.01 -0.09 0.05 0.02 -0.00 0.03 0.00 -0.01 0.02 0.00 -0.00 0.03 0.00 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 -0.08 0.07 -0.01 -0.05 -0.13 -0.02 0.03 0.03 0.00 -0.03 -0.07 0.02 0.25 -0.14 0.02 0.15 -0.06 0.02 0.02 0.01 0.00 -0.05 -0.02 -0.01 -0.09 -0.05 -0.03 0.03 0.03 -0.01 0.04 -0.16 0.01 0.23 0.02 0.03 -0.03 -0.04 0.01 -0.18 -0.02 -0.04 0.06 0.14 0.03 0.00 -0.00 -0.00 -0.13 0.23 0.02 -0.04 0.17 -0.01 -0.07 -0.03 -0.01 -0.01 0.13 0.01 0.07 0.01 0.00 0.02 -0.02 -0.03 -0.02 0.02 0.02 -0.11 -0.01 -0.03 0.06 0.05 -0.05 0.02 -0.02 -0.03 0.00 -0.08 -0.00 -0.09 -0.11 -0.03 -0.08 0.27 0.02 -0.04 -0.01 -0.01 0.02 -0.05 0.03 -0.03 0.00 -0.01 -0.03 0.26 0.06 -0.08 0.01 -0.05 -0.00 0.10 0.00 0.00 0.16 0.01 -0.00 0.10 0.01 0.46 -0.26 0.12 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.10 0.01 0.01 -0.02 0.01 0.01 -0.11 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.14 -0.01 -0.01 0.00 -0.02 -0.00 0.10 -0.01 0.00 0.01 0.00 0.00 0.03 0.02 0.01 -0.10 -0.02 -0.01 0.10 -0.00 0.00 0.00 -0.02 -0.02 0.17 0.02 0.01 -0.17 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.06 -0.02 -0.02 0.10 0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.05 -0.04 0.39 0.06 0.03 -0.38 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.11 -0.04 0.73 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 0.01 0.00 -0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.06 0.01 0.00 -0.06 0.00 -0.00 -0.00 0.01 0.01 -0.08 -0.01 -0.01 0.08 0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.10 0.01 0.00 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.17 -0.03 -0.02 0.19 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.13 -0.07 0.93 -0.10 -0.09 -0.01 -0.10 -0.03 -0.02 0.07 -0.14 -0.00 -0.09 0.17 -0.01 0.10 -0.05 -0.00 0.11 0.07 0.02 0.01 0.14 0.01 -0.01 -0.01 -0.00 0.12 0.02 0.03 -0.19 0.08 -0.02 -0.03 -0.03 0.01 -0.15 -0.08 -0.02 0.06 0.24 0.03 0.01 -0.08 -0.02 0.10 0.11 0.03 -0.19 -0.17 -0.04 -0.01 -0.00 0.00 0.11 0.01 0.01 0.15 -0.07 0.02 -0.02 0.08 0.00 0.00 -0.11 -0.01 -0.09 0.01 -0.04 -0.03 0.04 0.09 0.15 0.05 0.04 0.08 0.04 -0.01 -0.07 -0.07 0.07 -0.01 0.06 0.04 0.18 -0.05 -0.17 0.21 0.00 0.03 -0.32 -0.03 -0.06 0.02 0.01 0.01 -0.04 0.05 -0.02 0.03 -0.01 0.02 -0.05 -0.04 -0.02 0.20 0.10 0.04 0.05 -0.18 0.00 0.07 0.05 0.01 0.06 -0.19 -0.01 0.34 -0.05 0.04 0.08 -0.02 0.02 0.02 -0.01 0.00 -0.00 0.04 0.00 -0.13 -0.01 -0.01 0.04 0.10 -0.05 -0.10 -0.20 -0.02 -0.05 0.01 -0.01 -0.00 -0.01 -0.00 0.09 0.04 0.02 -0.12 0.08 -0.01 -0.03 -0.03 0.01 0.08 -0.14 -0.00 -0.12 -0.08 -0.04 -0.05 -0.01 -0.01 -0.07 0.20 0.00 0.20 -0.08 0.03 -0.01 0.00 0.00 -0.07 0.24 0.01 0.25 -0.08 0.02 0.01 0.00 0.00 0.00 -0.02 -0.00 -0.06 -0.03 0.02 -0.01 -0.00 0.02 0.01 -0.09 -0.08 0.23 -0.00 0.09 -0.07 -0.07 0.07 -0.01 0.05 0.04 0.06 0.07 0.38 0.03 0.11 0.01 0.12 0.00 0.03 0.02 0.01 0.01 -0.03 0.05 -0.02 0.03 -0.01 0.02 -0.31 0.18 -0.02 0.18 -0.32 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.14 -0.19 -0.05 0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 0.02 -0.09 0.01 0.02 0.03 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.03 0.02 -0.07 -0.02 -0.02 0.08 0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.11 -0.06 0.97 0.00 -0.00 0.02 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.02 -0.02 0.01 -0.02 0.03 0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.02 0.02 0.05 0.02 -0.03 0.03 0.02 0.00 0.04 -0.04 0.01 0.02 0.01 -0.01 -0.16 -0.01 0.04 -0.02 0.05 0.04 -0.14 0.06 -0.05 -0.10 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.02 0.02 0.03 -0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.03 -0.07 0.48 -0.03 -0.02 -0.07 0.03 0.05 0.03 -0.07 -0.03 0.03 0.00 -0.00 0.00 0.01 -0.01 0.04 -0.01 -0.01 0.02 0.01 -0.03 -0.12 0.00 0.04 0.01 0.03 -0.04 0.07 0.00 -0.05 -0.08 -0.04 -0.09 -0.12 0.11 -0.04 0.10 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.49 0.06 0.09 -0.27 -0.05 -0.00 -0.22 0.02 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.31 0.05 0.08 -0.29 -0.01 0.05 -0.00 -0.02 -0.01 -0.01 -0.02 0.08 0.00 0.03 0.05 -0.14 -0.02 0.01 -0.01 -0.22 -0.00 -0.02 0.18 -0.10 0.03 0.02 0.04 -0.06 0.00 -0.04 -0.02 -0.08 -0.05 -0.06 -0.05 0.24 -0.03 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.08 -0.08 0.00 0.01 0.01 -0.00 0.10 -0.02 0.02 -0.13 0.09 0.14 0.04 0.01 0.04 -0.08 -0.20 -0.01 0.21 0.11 0.05 0.00 0.00 -0.00 -0.04 -0.03 0.00 -0.02 0.03 0.01 0.04 0.18 -0.02 -0.01 -0.14 -0.01 -0.02 0.03 -0.06 0.00 0.04 0.05 0.01 0.07 0.09 -0.10 0.04 -0.09 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.11 -0.04 0.18 -0.07 -0.19 -0.12 0.31 0.04 -0.06 -0.02 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.16 0.03 -0.11 -0.05 -0.13 -0.13 0.10 -0.30 0.01 0.14 0.22 0.03 0.10 -0.29 -0.02 -0.06 -0.07 -0.06 -0.04 0.05 -0.05 0.09 -0.00 0.01 -0.04 0.04 -0.00 0.03 0.04 -0.04 0.02 -0.08 -0.03 0.01 -0.01 -0.02 -0.08 -0.03 -0.02 0.03 -0.04 -0.00 0.03 -0.06 0.02 -0.01 -0.00 -0.05 0.02 -0.00 -0.04 -0.01 -0.03 0.04 -0.02 0.03 0.04 0.04 0.04 0.15 -0.02 -0.01 0.03 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.03 -0.01 0.03 -0.01 0.04 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.18 0.14 -0.29 0.01 0.20 0.32 0.05 0.23 0.40 -0.24 0.17 -0.31 -0.06 -0.11 0.13 -0.01 0.21 0.02 -0.11 -0.07 -0.00 0.01 -0.03 -0.01 0.00 0.03 -0.15 -0.15 0.12 -0.02 0.01 -0.03 0.08 0.00 -0.04 0.09 0.01 0.04 -0.13 0.04 -0.02 -0.09 -0.03 0.05 -0.00 -0.05 -0.13 -0.01 -0.03 0.05 0.00 0.06 -0.03 -0.03 -0.02 0.02 0.03 0.02 -0.00 0.01 -0.01 0.01 0.01 0.01 0.01 -0.03 -0.01 -0.03 0.02 -0.00 -0.00 0.03 -0.02 -0.00 -0.00 0.02 -0.02 -0.01 0.00 -0.03 0.02 -0.04 -0.02 0.26 0.02 0.00 -0.03 0.03 0.01 -0.21 -0.01 0.01 0.02 0.03 0.01 -0.10 0.01 -0.00 -0.10 -0.00 -0.00 0.05 -0.00 0.01 -0.01 -0.01 -0.00 0.07 0.02 0.01 -0.13 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.12 0.08 -0.17 0.01 0.12 0.18 -0.00 0.11 0.21 -0.10 0.09 -0.16 -0.04 -0.09 0.11 0.00 0.18 0.01 -0.07 -0.04 0.17 0.02 -0.00 -0.15 -0.07 -0.03 0.54 -0.12 0.10 -0.01 0.02 -0.03 0.07 0.01 -0.04 0.07 -0.04 -0.02 0.34 -0.03 -0.02 0.22 -0.01 0.00 -0.00 -0.01 -0.03 -0.01 -0.01 0.01 -0.00 0.00 -0.02 0.14 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.00 0.01 0.00 -0.05 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.02 -0.01 0.13 -0.01 -0.01 0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.07 0.00 0.00 -0.00 0.01 0.01 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.02 0.00 -0.01 -0.00 0.06 -0.06 -0.04 0.45 -0.03 -0.02 0.25 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.08 -0.04 0.57 -0.08 -0.04 0.57 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.10 -0.01 0.00 -0.08 0.05 -0.00 0.01 -0.02 0.02 -0.00 0.03 0.03 -0.09 0.04 -0.02 -0.05 0.00 0.00 0.00 -0.05 -0.00 -0.01 -0.02 0.04 0.02 0.01 0.02 -0.05 -0.02 -0.01 0.09 -0.05 -0.00 0.07 0.01 -0.01 -0.07 -0.01 0.03 0.03 0.00 0.00 0.25 -0.01 -0.01 -0.03 0.01 -0.00 0.01 -0.00 -0.01 0.02 -0.01 0.01 0.02 0.02 0.00 -0.04 -0.01 -0.00 -0.01 0.00 -0.02 -0.00 0.20 -0.07 0.21 -0.02 -0.15 -0.22 0.08 -0.04 -0.22 0.03 -0.08 0.11 0.08 0.22 -0.27 -0.01 -0.42 -0.04 0.04 -0.00 -0.26 0.01 -0.03 -0.05 -0.03 -0.00 0.19 0.25 -0.22 0.02 -0.04 0.06 -0.15 -0.05 0.11 -0.19 -0.01 0.01 0.11 0.00 -0.02 0.10 -0.02 0.01 -0.00 -0.02 -0.07 -0.01 -0.02 0.01 0.00 0.04 -0.03 0.07 0.06 -0.00 -0.07 -0.16 0.00 -0.03 0.07 -0.05 0.00 -0.02 -0.08 -0.07 -0.02 0.05 -0.05 -0.04 -0.03 -0.01 0.18 -0.01 0.02 0.02 -0.03 -0.00 0.00 -0.00 0.03 0.02 0.04 0.05 0.03 -0.01 -0.06 -0.01 0.05 -0.03 0.01 -0.12 -0.00 -0.08 0.00 0.24 0.05 0.11 0.01 -0.06 -0.01 -0.00 -0.00 0.01 -0.02 0.00 -0.02 0.01 -0.03 -0.01 -0.02 0.03 0.00 0.02 -0.01 0.08 0.00 -0.14 0.03 -0.10 0.02 0.09 0.16 -0.08 -0.03 0.10 0.01 0.02 -0.00 -0.07 -0.19 0.23 -0.01 0.33 0.03 0.06 0.08 -0.43 0.00 0.17 -0.03 -0.05 -0.05 0.07 -0.19 0.19 -0.02 0.01 -0.02 0.11 0.06 -0.09 0.16 -0.07 -0.04 0.02 -0.02 0.05 0.03 0.05 -0.03 0.01 0.07 0.26 0.03 0.06 -0.04 0.00 -0.20 0.04 0.03 0.02 -0.05 -0.01 0.07 0.00 -0.01 -0.02 0.01 -0.04 -0.01 0.03 -0.02 -0.01 0.04 -0.02 0.04 0.04 0.00 -0.06 0.01 -0.04 -0.03 0.02 -0.02 -0.01 0.05 0.05 -0.01 -0.02 0.01 0.03 -0.01 -0.07 0.02 -0.00 -0.01 0.01 0.05 0.02 -0.06 -0.04 0.04 -0.02 -0.07 -0.01 0.05 0.02 0.01 0.02 -0.02 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.04 -0.01 0.11 0.00 -0.03 -0.00 -0.04 -0.13 0.21 -0.04 -0.12 -0.17 -0.06 -0.17 -0.22 0.14 -0.12 0.31 -0.02 -0.24 0.30 0.01 0.42 0.05 0.09 0.03 -0.12 0.00 -0.10 -0.02 0.06 0.01 0.03 -0.19 0.23 0.00 0.01 0.01 0.14 0.16 -0.16 0.23 0.07 0.00 0.01 -0.01 -0.02 0.01 -0.02 0.03 0.00 -0.03 -0.11 -0.00 -0.02 -0.01 0.00 0.08 0.02 0.03 -0.01 0.03 0.02 -0.02 0.01 -0.13 0.04 0.01 -0.17 0.01 -0.02 -0.01 0.01 -0.03 0.02 -0.02 -0.02 -0.04 0.06 0.01 -0.21 0.02 -0.01 0.01 0.01 -0.04 -0.04 0.00 0.01 0.02 -0.02 0.01 0.05 -0.01 0.00 -0.02 -0.02 -0.04 0.10 0.05 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.02 -0.00 -0.02 0.02 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.08 -0.04 0.60 -0.00 0.02 -0.01 0.02 0.09 -0.15 0.03 0.09 0.12 0.04 0.12 0.15 -0.09 0.09 -0.22 0.01 0.17 -0.21 -0.00 -0.30 -0.03 -0.07 -0.03 0.15 0.00 0.06 -0.02 -0.04 -0.01 0.02 0.13 -0.16 -0.00 -0.01 -0.01 -0.10 -0.12 0.11 -0.16 -0.04 0.00 -0.00 0.01 0.01 0.01 0.01 0.09 0.02 0.01 0.06 0.06 0.01 -0.10 0.01 -0.05 -0.02 0.02 -0.07 0.10 -0.00 -0.04 -0.00 -0.01 0.03 0.01 0.00 0.08 -0.02 0.02 0.04 -0.13 0.00 -0.05 -0.07 -0.01 -0.00 -0.00 -0.00 -0.11 0.07 -0.03 -0.06 -0.00 0.03 0.03 0.02 0.00 0.02 0.04 -0.05 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 0.16 0.06 -0.00 0.02 0.08 0.01 -0.07 -0.04 -0.01 0.07 -0.06 0.01 -0.01 0.04 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 -0.00 0.01 0.00 0.13 -0.15 0.33 -0.20 -0.28 -0.37 0.14 0.03 -0.15 -0.20 -0.12 0.20 0.11 -0.07 0.14 0.03 0.23 0.00 -0.16 -0.13 0.14 -0.02 0.12 0.02 -0.11 0.01 -0.03 -0.05 0.10 0.03 0.06 -0.02 0.12 0.18 -0.14 0.17 -0.09 0.02 -0.01 0.02 0.03 -0.00 0.02 -0.02 0.00 0.02 0.07 0.01 0.02 -0.02 -0.00 -0.01 -0.09 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.05 0.00 0.00 -0.00 -0.01 -0.00 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.10 0.01 0.01 -0.11 0.00 -0.00 0.00 -0.01 -0.01 0.05 0.01 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.08 0.05 -0.57 -0.09 -0.04 0.65 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.02 -0.33 -0.04 -0.02 0.28 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.03 0.03 0.01 -0.06 -0.00 -0.03 0.01 -0.00 0.16 0.07 0.07 -0.03 0.02 -0.07 0.03 0.02 0.00 -0.01 -0.15 0.04 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.03 0.01 -0.01 0.03 0.05 0.01 -0.01 0.01 -0.00 -0.16 0.04 -0.09 0.00 -0.02 -0.00 -0.04 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.23 0.05 0.09 0.34 0.10 -0.10 -0.01 -0.02 -0.13 -0.04 -0.06 0.05 0.20 -0.21 0.16 -0.13 -0.05 0.03 -0.04 -0.03 0.03 -0.02 0.10 0.01 -0.02 0.01 -0.00 -0.10 0.29 -0.02 -0.34 0.44 -0.12 0.21 -0.06 0.13 -0.01 -0.02 -0.00 -0.03 0.04 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.10 -0.12 0.00 -0.01 0.03 0.00 -0.06 -0.04 -0.01 0.04 0.01 0.01 0.01 -0.03 0.00 0.01 -0.05 0.01 -0.05 0.24 0.01 0.07 -0.06 0.01 0.05 0.04 0.02 0.00 -0.00 -0.02 -0.08 -0.07 -0.02 -0.01 -0.05 0.01 -0.03 0.06 0.00 0.03 -0.03 0.00 0.03 0.02 -0.00 -0.14 -0.16 -0.03 0.00 -0.07 -0.01 -0.05 0.00 -0.03 -0.02 0.13 0.01 0.19 -0.06 0.02 0.04 -0.06 0.00 -0.00 0.09 0.01 0.14 0.01 0.08 0.07 -0.02 -0.09 0.06 0.03 -0.04 -0.07 -0.02 0.01 0.11 -0.08 0.07 -0.04 -0.01 0.01 -0.04 -0.05 0.04 0.05 -0.36 -0.03 -0.05 -0.02 0.01 -0.02 0.12 0.00 -0.14 0.19 -0.04 0.13 -0.05 0.07 -0.02 0.13 -0.00 0.17 -0.17 0.01 0.02 0.03 0.00 0.02 0.14 0.01 0.02 0.03 0.01 -0.41 0.43 -0.02 -0.01 0.06 0.00 0.06 -0.01 0.01 -0.09 -0.05 -0.02 -0.18 0.10 -0.02 -0.02 -0.11 -0.01 -0.05 -0.03 -0.01 0.19 0.03 0.03 -0.01 0.07 -0.04 0.15 -0.02 0.05 -0.09 0.03 -0.01 -0.03 0.01 -0.01 0.03 0.03 0.01 0.00 -0.01 -0.00 -0.04 0.03 -0.02 0.02 -0.01 0.00 0.11 0.09 0.02 -0.02 -0.06 0.02 0.04 -0.13 -0.00 -0.04 0.01 -0.01 -0.06 -0.03 -0.01 0.02 0.01 0.00 0.24 0.01 0.08 -0.23 -0.18 -0.09 0.29 0.17 0.17 -0.08 0.07 -0.08 0.15 -0.01 0.04 0.11 -0.00 0.03 -0.11 -0.11 0.03 0.01 -0.01 0.00 0.22 0.00 0.03 0.20 -0.00 0.07 -0.17 0.26 -0.11 0.25 -0.07 0.06 0.10 -0.12 0.00 -0.04 0.00 -0.00 -0.03 0.07 -0.01 -0.04 -0.13 -0.01 -0.04 0.07 0.01 -0.25 0.07 -0.03 -0.00 -0.01 -0.00 0.16 0.13 0.03 -0.17 -0.12 -0.03 0.06 -0.09 0.00 0.05 0.06 0.02 -0.10 -0.00 -0.02 0.25 0.17 0.05 -0.01 -0.03 0.07 -0.13 -0.02 -0.09 0.05 -0.03 0.01 0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.01 0.00 0.09 0.00 0.02 -0.03 -0.01 -0.01 -0.04 -0.05 -0.02 0.03 0.02 -0.03 -0.03 0.08 0.01 0.05 -0.02 0.01 -0.18 0.13 -0.02 0.01 -0.21 -0.01 -0.04 0.02 -0.02 0.11 0.07 0.05 -0.16 -0.07 -0.12 -0.03 -0.04 -0.05 0.03 0.02 -0.01 -0.23 -0.01 -0.06 0.08 0.06 -0.00 -0.02 -0.02 0.05 -0.08 -0.02 0.04 -0.22 0.10 -0.06 0.12 -0.16 0.16 -0.08 -0.04 0.06 -0.07 0.07 -0.04 0.05 -0.05 -0.04 -0.09 -0.02 -0.02 -0.08 -0.42 -0.04 -0.09 -0.02 -0.01 -0.33 0.11 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.11 0.01 0.01 -0.09 -0.00 -0.00 0.00 -0.01 -0.01 0.06 -0.01 -0.01 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.08 -0.05 0.59 -0.07 -0.04 0.52 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.37 0.06 0.03 -0.44 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.02 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.02 -0.06 -0.01 -0.02 -0.01 -0.00 0.03 0.01 0.01 0.05 -0.01 -0.12 -0.03 0.05 0.14 0.01 -0.00 0.00 0.07 -0.06 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.07 0.08 0.02 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.28 -0.09 -0.02 0.22 0.14 -0.13 -0.03 -0.09 -0.04 -0.04 -0.10 0.35 -0.29 -0.08 -0.01 0.45 0.03 0.13 -0.05 -0.06 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.16 -0.18 -0.00 -0.05 0.01 -0.21 -0.25 0.23 -0.26 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.03 -0.00 -0.01 0.00 -0.00 -0.05 0.01 -0.01 0.03 -0.02 0.00 0.01 0.07 0.01 0.01 -0.00 0.00 0.04 -0.08 0.00 -0.04 0.07 -0.01 0.04 0.02 0.01 -0.04 0.01 -0.00 -0.00 0.05 -0.09 0.01 -0.07 0.09 0.05 -0.02 0.00 -0.00 0.04 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.05 -0.01 -0.00 0.00 0.00 0.00 -0.05 -0.05 -0.01 -0.05 -0.07 0.02 -0.02 0.07 0.00 -0.00 -0.00 -0.00 -0.02 0.05 0.00 -0.01 -0.08 -0.01 0.27 0.08 -0.13 -0.28 -0.16 -0.00 -0.08 0.03 0.33 -0.06 0.07 -0.11 0.22 0.02 0.02 0.28 -0.01 0.04 -0.04 0.08 -0.04 0.02 -0.01 -0.00 -0.05 -0.05 -0.01 0.29 -0.02 0.10 -0.25 0.35 -0.21 0.30 -0.05 0.03 -0.03 0.07 0.01 -0.01 -0.02 -0.01 -0.01 -0.06 0.00 0.01 -0.04 -0.00 -0.01 -0.06 -0.01 0.08 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.01 -0.00 0.04 -0.00 -0.00 -0.00 -0.01 -0.01 0.10 0.01 0.01 -0.10 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 0.34 0.05 0.02 -0.30 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.09 0.05 -0.61 -0.09 -0.05 0.61 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.04 -0.00 -0.01 -0.00 -0.00 0.03 0.01 0.00 0.03 0.05 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.06 -0.03 0.02 0.02 0.02 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 0.02 0.00 0.03 -0.01 0.01 -0.12 0.00 -0.02 -0.01 0.11 0.01 -0.01 -0.01 -0.00 -0.00 -0.16 -0.01 0.17 -0.01 0.02 0.00 -0.01 -0.00 0.01 0.03 0.00 0.06 0.03 -0.07 -0.06 -0.03 0.01 -0.13 -0.04 0.08 -0.02 -0.00 -0.02 0.09 0.01 0.01 0.08 -0.01 0.01 0.07 0.05 -0.01 -0.46 0.33 -0.02 -0.34 0.46 -0.02 0.05 0.01 0.02 -0.06 0.08 -0.05 0.06 -0.01 0.01 -0.17 -0.22 -0.05 0.23 0.16 0.05 0.00 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.02 0.01 0.05 -0.05 0.00 0.02 0.08 0.00 -0.02 0.24 0.01 0.05 0.02 0.01 -0.03 -0.09 -0.01 -0.10 -0.12 -0.01 0.09 0.04 0.02 -0.05 -0.07 -0.01 0.03 0.02 0.04 0.17 0.07 -0.03 0.01 -0.01 -0.00 -0.06 -0.03 -0.01 0.01 0.02 0.00 0.03 -0.10 -0.00 -0.10 0.02 -0.02 -0.06 0.01 -0.01 -0.03 0.05 -0.00 0.04 0.01 0.01 -0.00 -0.06 -0.00 0.08 -0.00 0.01 0.01 0.03 0.00 -0.05 -0.21 -0.02 -0.09 -0.06 0.17 0.12 0.05 -0.01 0.32 0.11 -0.15 0.06 0.02 0.04 -0.25 -0.03 -0.02 -0.19 0.04 -0.03 -0.20 -0.12 0.01 -0.26 0.21 -0.01 -0.22 0.24 -0.01 -0.06 -0.06 -0.02 0.12 -0.16 0.09 -0.11 0.01 -0.01 -0.10 -0.10 -0.03 0.12 0.10 0.03 -0.01 -0.15 0.02 0.05 0.03 0.01 -0.00 -0.15 -0.05 0.05 0.07 0.01 0.00 0.01 -0.00 -0.01 0.06 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.00 0.03 0.01 -0.01 0.02 0.02 0.00 -0.01 -0.03 -0.00 -0.19 -0.07 0.04 0.02 -0.03 -0.06 -0.04 0.00 -0.01 0.23 -0.03 0.09 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.02 0.02 0.00 -0.09 0.11 -0.07 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.05 -0.00 -0.22 -0.14 0.15 -0.27 -0.15 0.04 0.09 0.05 -0.04 0.04 0.05 -0.16 0.56 -0.05 0.14 0.37 -0.11 0.12 0.05 0.01 0.01 0.04 -0.02 0.00 0.03 0.01 0.00 -0.16 0.16 -0.07 -0.08 0.09 -0.02 -0.13 0.11 -0.07 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.04 0.01 0.02 0.03 0.00 0.00 -0.04 -0.01 -0.02 0.04 -0.00 -0.02 -0.00 -0.00 -0.03 0.19 0.01 0.04 0.04 0.01 -0.04 0.05 -0.00 0.17 0.06 0.02 -0.01 0.04 0.00 -0.02 -0.11 -0.01 0.05 0.02 -0.06 -0.20 -0.07 0.06 -0.21 0.02 -0.03 -0.05 0.01 -0.01 -0.01 -0.04 -0.01 0.06 -0.05 0.01 0.10 -0.00 0.02 0.06 0.04 0.01 0.10 0.09 0.02 0.02 -0.03 0.00 0.02 -0.08 -0.00 -0.05 -0.01 -0.01 0.05 -0.07 0.00 -0.05 -0.13 -0.02 0.16 0.10 -0.20 0.12 0.06 -0.11 -0.26 -0.09 0.10 -0.16 -0.10 0.10 -0.07 0.04 -0.06 -0.08 -0.02 -0.03 0.33 0.05 0.04 0.31 -0.20 0.02 0.13 0.06 0.02 0.00 0.00 0.01 0.01 -0.00 0.01 0.06 -0.05 0.04 -0.11 -0.12 -0.02 -0.09 -0.13 -0.02 0.00 -0.10 0.03 0.06 0.13 0.02 0.01 -0.09 -0.04 -0.26 0.17 -0.02 -0.01 -0.03 -0.00 -0.02 0.09 0.00 -0.00 0.02 0.00 0.04 0.19 0.02 0.02 0.00 0.00 -0.05 -0.08 -0.01 0.02 -0.02 0.00 0.01 -0.03 0.04 -0.02 0.01 -0.04 0.07 0.06 0.01 0.01 0.03 -0.04 0.03 0.02 0.00 0.01 -0.04 -0.00 -0.03 -0.02 -0.00 -0.10 -0.07 -0.02 -0.05 -0.12 -0.02 -0.02 -0.03 0.02 0.04 0.02 0.01 0.02 0.07 0.01 0.05 -0.11 -0.00 -0.02 -0.06 -0.01 -0.08 -0.01 0.00 -0.06 -0.01 0.14 -0.07 -0.04 -0.06 0.07 -0.00 -0.01 -0.02 0.00 0.02 0.10 0.07 0.00 0.11 -0.01 0.02 -0.26 0.09 -0.02 0.19 -0.38 -0.00 0.13 -0.05 0.05 -0.07 0.09 -0.09 0.08 0.01 -0.03 0.38 0.11 0.06 0.14 0.51 0.06 -0.02 0.01 0.02 0.02 0.05 0.01 -0.01 0.01 -0.02 -0.19 -0.02 -0.03 -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 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.03 0.14 -0.02 0.03 -0.13 -0.02 -0.01 -0.00 0.03 0.06 -0.12 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.04 0.02 0.01 0.02 0.04 0.01 -0.05 -0.05 0.08 -0.02 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.28 -0.08 0.20 -0.10 -0.04 0.30 -0.04 -0.02 -0.17 -0.00 -0.03 -0.05 -0.18 -0.07 0.08 0.25 0.28 0.01 -0.00 -0.01 0.02 0.15 -0.08 0.01 -0.09 0.15 -0.00 0.37 -0.20 0.12 -0.16 0.18 -0.26 0.12 0.08 -0.13 -0.16 -0.05 -0.03 -0.06 -0.19 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.01 -0.03 -0.00 -0.02 0.05 0.00 -0.01 0.01 -0.00 0.11 0.14 0.02 -0.07 -0.01 -0.02 -0.09 -0.03 -0.01 0.03 0.02 0.00 -0.01 -0.03 -0.04 0.06 0.05 0.04 0.10 0.00 0.01 -0.00 0.01 0.05 -0.02 -0.02 -0.01 0.03 0.02 0.00 -0.05 -0.03 -0.01 0.08 -0.02 0.01 -0.02 0.04 0.00 0.00 -0.00 -0.03 -0.07 0.02 -0.01 0.00 -0.04 -0.00 0.04 -0.12 -0.00 -0.00 -0.03 -0.00 0.03 0.02 -0.11 -0.01 0.02 0.02 -0.00 -0.03 -0.01 0.18 0.05 0.03 0.11 0.07 -0.03 -0.06 -0.10 -0.01 -0.08 -0.02 -0.02 0.32 -0.26 0.02 -0.36 0.38 -0.02 -0.08 0.09 -0.02 0.00 0.01 0.07 0.03 -0.05 0.06 -0.34 -0.05 -0.05 -0.10 -0.40 -0.04 -0.03 0.06 0.01 0.01 0.01 0.00 -0.02 0.06 -0.01 -0.13 -0.01 -0.02 0.01 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.03 0.03 0.00 0.01 0.07 0.01 -0.02 -0.01 -0.00 0.01 0.02 0.00 -0.01 0.15 0.04 0.02 -0.12 -0.03 0.02 0.01 0.00 -0.01 -0.13 -0.07 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.02 0.08 0.04 -0.03 -0.00 -0.00 0.01 0.01 0.00 0.02 -0.04 -0.00 0.01 -0.01 -0.01 0.19 -0.02 0.30 -0.11 -0.14 -0.20 0.09 0.12 0.23 -0.25 0.01 -0.22 -0.18 -0.25 0.12 0.07 0.14 0.04 -0.05 0.10 0.00 0.14 -0.14 0.01 0.01 -0.01 0.00 -0.05 -0.18 -0.04 0.15 -0.21 -0.03 -0.30 0.17 -0.15 -0.23 -0.06 -0.04 0.04 0.12 0.01 -0.01 0.08 0.02 -0.01 -0.02 0.02 -0.03 -0.01 0.01 0.04 -0.04 0.00 0.00 -0.00 0.00 0.01 0.00 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 -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 -0.02 -0.01 0.13 0.01 -0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.13 -0.61 -0.23 0.05 0.03 -0.31 0.18 0.63 -0.10 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 -0.00 0.01 0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.01 -0.00 -0.03 -0.01 0.02 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.03 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.01 0.05 0.03 0.01 -0.03 -0.04 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.04 -0.00 0.05 -0.02 -0.03 -0.04 0.01 0.02 0.05 -0.05 -0.00 -0.04 -0.03 -0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.00 -0.25 0.26 -0.01 -0.24 0.22 -0.02 -0.01 -0.04 -0.01 0.03 -0.04 -0.01 -0.05 0.03 -0.03 0.60 0.17 0.10 -0.17 -0.53 -0.06 0.01 -0.01 0.01 0.01 0.02 0.00 0.01 -0.01 -0.00 -0.10 0.06 -0.01 -0.00 0.01 -0.00 -0.01 0.04 0.00 -0.04 -0.01 -0.01 -0.07 -0.02 -0.01 0.04 0.00 0.01 -0.00 0.01 -0.00 0.05 0.00 0.01 0.00 -0.01 -0.00 -0.03 -0.01 -0.00 0.03 0.02 0.01 0.00 0.01 0.00 -0.05 0.14 0.00 -0.09 -0.00 -0.01 0.02 0.00 0.00 -0.02 -0.04 -0.01 -0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 0.04 -0.04 0.00 0.08 -0.08 0.01 -0.01 -0.02 -0.00 -0.03 -0.00 -0.01 0.03 0.02 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.02 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 -0.09 -0.00 0.09 -0.07 0.01 0.01 0.01 0.01 -0.01 0.02 -0.00 0.03 -0.01 0.01 0.07 0.04 0.01 -0.02 -0.30 -0.03 -0.01 0.04 0.02 0.02 0.06 0.01 -0.00 0.04 -0.02 0.79 -0.41 0.08 -0.00 -0.01 0.00 0.10 -0.02 0.01 -0.03 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.02 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.14 0.03 -0.02 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.04 0.01 -0.01 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.04 -0.01 -0.01 0.01 0.01 0.00 0.24 -0.39 0.12 0.14 0.68 0.07 0.27 -0.40 -0.09 -0.01 -0.01 -0.00 0.01 0.11 -0.00 0.03 -0.05 0.00 0.02 -0.01 0.00 -0.05 0.08 -0.00 0.12 -0.07 0.01 0.08 -0.05 0.01 -0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.06 -0.04 0.01 0.09 0.04 0.02 -0.00 -0.00 -0.01 0.06 0.09 0.01 -0.04 -0.13 -0.01 -0.15 -0.01 -0.02 -0.01 -0.05 -0.01 -0.06 -0.02 -0.01 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.02 -0.00 -0.07 0.12 -0.00 0.00 0.02 0.00 0.04 0.03 -0.06 -0.01 -0.01 0.00 0.05 0.01 -0.04 -0.05 -0.05 0.03 0.01 -0.01 0.01 0.03 0.01 0.00 0.68 -0.12 0.10 0.23 -0.29 0.01 -0.34 0.26 -0.03 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.09 -0.00 -0.01 0.00 -0.05 -0.00 0.02 -0.07 -0.01 -0.02 -0.04 -0.01 0.02 -0.07 0.01 -0.08 0.03 -0.01 -0.00 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 0.00 -0.01 -0.06 -0.01 -0.03 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.07 0.01 -0.03 -0.02 -0.00 -0.02 -0.06 -0.05 -0.03 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.01 0.05 0.05 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.41 0.20 -0.30 -0.26 -0.12 0.18 -0.20 -0.11 -0.05 0.33 0.08 0.00 0.31 -0.19 0.18 -0.10 0.08 -0.03 0.20 -0.10 0.02 -0.07 0.09 -0.00 0.13 -0.10 0.01 0.01 -0.17 0.00 0.07 -0.10 -0.09 -0.16 0.13 -0.11 0.00 -0.00 -0.00 -0.01 -0.06 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.05 0.01 -0.02 -0.09 -0.00 -0.01 0.00 -0.00 0.05 0.00 0.01 -0.05 0.06 -0.00 -0.09 0.04 -0.01 0.05 -0.09 0.00 0.01 -0.12 -0.01 -0.00 0.00 -0.00 0.03 0.06 -0.00 -0.02 0.07 0.00 -0.00 -0.02 -0.02 0.07 0.13 0.02 -0.02 -0.05 -0.01 0.19 0.02 0.02 -0.09 -0.01 -0.01 -0.05 0.02 -0.01 0.00 0.02 0.02 0.04 -0.02 0.00 0.00 -0.06 -0.00 -0.06 0.13 -0.00 0.02 -0.00 0.00 0.11 0.05 -0.07 -0.08 -0.03 0.06 -0.20 -0.08 0.04 0.13 0.05 0.00 0.13 -0.07 0.07 -0.09 0.04 -0.03 -0.49 0.09 -0.08 0.34 -0.45 0.01 -0.15 0.12 -0.01 0.01 -0.07 0.01 0.02 -0.03 -0.05 -0.06 0.05 -0.05 0.17 0.01 0.02 0.03 0.01 0.00 -0.02 -0.03 -0.04 -0.04 -0.17 -0.02 -0.04 -0.03 0.03 -0.07 -0.04 -0.01 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 0.00 0.01 0.21 0.03 0.03 -0.03 -0.01 -0.00 -0.11 -0.06 -0.02 0.01 -0.09 -0.00 0.02 0.04 -0.00 0.03 -0.03 -0.02 -0.13 0.01 -0.02 -0.01 0.01 0.04 -0.08 0.09 -0.01 0.07 0.01 0.01 -0.11 -0.03 -0.01 -0.05 0.04 -0.00 -0.01 0.09 0.00 0.01 -0.02 -0.05 0.06 -0.02 0.01 0.04 -0.05 0.00 -0.07 0.12 -0.00 0.01 0.01 0.00 -0.15 -0.09 0.19 -0.07 -0.03 0.03 0.02 0.02 0.07 -0.05 -0.01 -0.04 -0.30 0.10 -0.13 0.27 -0.11 0.09 0.23 -0.03 0.03 0.02 -0.04 0.00 0.38 -0.29 0.03 -0.10 0.13 -0.04 -0.01 0.03 0.10 0.05 -0.10 0.10 0.16 -0.01 0.02 -0.02 -0.27 -0.02 0.00 -0.06 -0.03 -0.03 -0.10 -0.01 -0.00 -0.06 0.02 0.16 -0.21 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.05 -0.00 -0.01 0.00 -0.02 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.05 0.04 0.00 -0.01 0.04 -0.04 0.03 -0.01 0.00 -0.04 -0.03 0.04 0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.04 0.01 0.01 0.01 -0.01 0.00 0.00 -0.02 -0.00 0.04 0.00 -0.06 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.07 0.02 0.04 -0.44 -0.19 0.32 -0.27 -0.10 0.04 0.04 -0.02 0.05 -0.32 0.04 -0.10 0.52 -0.17 0.16 -0.00 -0.03 0.00 -0.02 0.02 -0.00 -0.06 0.04 -0.00 -0.20 0.13 -0.08 0.05 -0.01 0.11 -0.03 -0.10 0.11 -0.04 0.00 -0.01 0.00 0.04 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.00 0.01 0.05 0.00 0.00 -0.01 -0.00 -0.06 -0.01 -0.01 0.13 -0.11 0.01 -0.00 -0.01 -0.00 0.04 -0.02 0.01 -0.03 0.17 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.14 0.08 -0.01 -0.01 -0.01 0.00 0.10 0.03 0.02 -0.04 -0.02 -0.01 -0.05 -0.04 -0.01 -0.11 0.08 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.04 -0.06 0.00 -0.04 -0.05 -0.01 0.07 -0.13 0.00 -0.02 0.00 -0.00 0.05 0.03 -0.05 -0.07 -0.03 0.07 0.06 0.02 -0.06 0.02 0.00 0.02 -0.00 -0.01 0.00 0.07 -0.02 0.02 -0.08 -0.01 -0.01 0.39 -0.42 0.02 -0.25 0.24 -0.02 -0.02 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.01 0.47 0.05 0.07 0.06 0.28 0.03 0.01 0.07 0.04 0.04 0.15 0.02 0.02 0.07 -0.03 -0.04 0.03 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.04 -0.01 -0.02 0.03 -0.00 0.01 -0.02 0.00 -0.05 0.04 0.03 -0.01 -0.02 0.02 0.00 0.03 0.00 0.04 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.00 -0.00 0.02 -0.00 0.01 0.01 -0.00 0.00 0.03 -0.03 0.00 -0.01 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.03 -0.02 0.14 0.24 0.10 -0.27 -0.28 -0.12 0.18 0.58 0.24 -0.37 -0.28 0.05 -0.09 0.03 0.06 0.01 0.13 -0.07 -0.01 0.05 -0.05 0.00 -0.08 0.08 -0.01 0.00 0.05 0.01 -0.04 0.05 -0.03 0.06 -0.02 -0.00 0.11 0.02 0.02 0.01 0.09 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.09 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.00 0.00 0.03 -0.02 0.00 -0.01 0.01 0.01 -0.09 0.08 -0.01 0.05 -0.09 0.00 0.05 0.00 -0.05 0.03 0.01 -0.03 0.01 0.13 0.01 -0.01 -0.00 0.02 -0.05 -0.09 -0.01 -0.02 0.00 -0.00 -0.02 -0.01 -0.00 0.04 -0.02 0.00 0.12 -0.11 0.01 0.01 0.01 0.02 -0.12 -0.05 -0.02 -0.00 0.08 0.01 -0.03 0.07 0.00 0.01 0.00 0.00 -0.22 -0.08 0.07 -0.19 -0.09 0.14 -0.05 -0.00 0.05 -0.30 -0.13 0.19 0.21 -0.01 0.05 -0.22 -0.02 -0.05 0.05 0.01 0.02 0.15 -0.13 0.01 -0.22 0.24 -0.02 -0.02 -0.02 0.00 -0.00 0.01 -0.02 -0.06 0.03 -0.04 0.40 0.08 0.06 0.03 0.21 0.02 0.00 -0.05 -0.02 -0.02 -0.07 -0.01 -0.01 -0.05 0.02 0.33 -0.14 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.03 -0.01 -0.02 0.02 -0.00 0.01 -0.03 -0.00 -0.06 -0.05 0.08 -0.03 0.00 0.03 0.00 0.03 0.00 -0.01 0.00 -0.03 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 -0.01 0.01 -0.03 -0.03 -0.01 -0.01 0.00 0.02 0.00 -0.01 0.02 -0.00 0.00 0.00 0.00 0.44 0.20 -0.28 0.18 0.10 -0.02 0.46 0.15 -0.31 -0.05 0.02 -0.00 -0.19 -0.02 -0.01 0.41 -0.02 0.09 -0.10 0.04 -0.01 0.03 -0.03 0.00 -0.05 0.05 -0.00 0.05 -0.00 -0.02 0.04 -0.08 0.09 0.08 -0.06 0.08 0.09 0.02 0.01 0.01 0.04 0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.00 -0.00 -0.02 0.01 0.07 -0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.16 0.03 -0.03 -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 0.02 0.04 -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 -0.27 -0.11 0.15 0.26 0.12 -0.11 -0.06 -0.02 0.05 0.13 0.06 -0.12 0.61 -0.03 0.12 0.47 -0.04 0.14 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.04 -0.16 -0.04 0.12 -0.16 0.09 0.00 -0.07 0.15 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 0.02 -0.00 0.02 0.01 0.00 -0.12 -0.07 -0.02 0.01 -0.01 0.01 -0.20 0.00 -0.03 0.01 -0.11 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.11 -0.11 0.01 -0.01 0.00 -0.01 0.17 -0.02 0.02 0.15 0.25 0.04 -0.04 0.03 -0.01 -0.09 0.08 -0.01 -0.03 0.04 -0.00 -0.00 0.01 -0.00 0.07 0.07 0.02 -0.08 -0.18 -0.02 0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.12 -0.04 0.02 0.05 -0.01 0.02 0.06 -0.01 0.01 0.35 -0.06 0.05 0.15 -0.15 0.01 -0.20 0.21 -0.01 0.02 -0.02 -0.00 0.02 -0.03 0.02 0.02 -0.01 0.03 0.03 0.07 0.01 0.13 0.58 0.06 -0.02 0.02 -0.01 0.01 -0.00 0.00 -0.03 0.02 0.01 0.17 -0.20 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.02 0.01 -0.02 -0.00 0.00 0.00 0.04 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.08 -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 0.06 -0.01 0.03 -0.05 0.00 0.03 -0.17 -0.04 0.12 -0.07 -0.06 0.08 -0.11 0.00 -0.02 -0.11 -0.00 -0.03 0.03 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.42 -0.29 -0.01 0.18 -0.48 0.14 0.48 -0.12 0.31 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.04 0.00 -0.00 0.00 -0.00 0.03 0.03 0.01 -0.10 -0.19 -0.03 0.01 -0.01 0.01 -0.00 -0.21 -0.01 -0.08 0.03 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.02 0.03 0.19 0.02 -0.01 0.01 -0.01 -0.10 0.17 -0.00 0.26 0.22 0.05 0.00 0.00 0.00 0.06 -0.11 -0.00 -0.02 -0.04 -0.01 0.01 -0.01 0.01 -0.15 -0.06 -0.03 0.12 0.11 0.02 -0.02 -0.09 -0.01 -0.00 -0.01 -0.00 0.06 0.02 -0.03 0.10 0.05 -0.06 -0.14 -0.04 0.09 -0.07 -0.05 0.06 0.01 -0.01 0.01 0.07 -0.00 0.01 0.08 -0.03 0.01 0.07 -0.13 -0.00 0.06 -0.12 -0.00 -0.06 0.03 -0.00 -0.02 0.05 -0.03 -0.04 0.01 -0.03 0.24 0.03 0.04 -0.01 -0.39 -0.03 -0.00 0.05 0.02 0.02 0.06 0.01 0.00 0.05 -0.02 -0.52 0.06 -0.07 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.10 0.04 -0.04 -0.10 -0.04 0.08 0.00 0.01 0.00 0.01 -0.02 0.02 -0.00 0.01 0.00 0.02 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.24 -0.09 0.13 -0.31 -0.17 0.20 0.44 0.07 -0.39 0.34 0.24 -0.34 0.02 0.02 -0.04 -0.18 0.01 -0.03 -0.06 0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.12 -0.06 0.00 0.03 -0.08 0.09 0.04 -0.02 0.06 0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.03 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 -0.00 -0.00 -0.03 -0.02 -0.05 0.02 0.00 0.03 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.31 -0.21 0.30 0.06 0.35 0.33 -0.07 -0.23 -0.22 -0.24 0.13 -0.18 0.10 0.16 -0.27 -0.02 0.31 0.09 0.05 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.11 -0.15 -0.05 -0.03 0.06 -0.13 -0.02 -0.06 0.10 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.04 0.07 0.01 0.05 0.09 0.01 -0.03 0.07 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.04 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.06 0.01 0.01 -0.09 -0.00 -0.05 0.03 -0.04 -0.01 -0.05 -0.05 0.02 0.02 0.01 0.01 -0.01 0.01 -0.02 -0.05 0.09 0.01 -0.10 -0.03 0.05 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.03 0.05 0.02 0.01 -0.02 0.03 0.01 0.02 -0.04 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.25 0.46 0.01 0.31 0.60 0.04 -0.20 0.42 -0.03 -0.02 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.03 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.05 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.13 0.13 -0.20 -0.04 -0.20 -0.17 0.05 0.14 0.13 0.12 -0.10 0.14 0.07 0.22 -0.38 -0.03 0.43 0.13 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.05 -0.32 -0.08 -0.10 0.23 0.07 -0.25 -0.18 0.29 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.05 -0.01 0.03 0.05 -0.02 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.05 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.29 -0.35 0.05 -0.07 0.01 0.71 -0.40 0.34 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.05 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.42 0.26 0.49 -0.10 -0.17 0.03 0.48 0.37 -0.32 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.02 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.06 0.02 0.08 0.05 -0.09 -0.13 -0.08 -0.12 0.07 -0.09 -0.07 -0.14 0.21 -0.05 -0.19 -0.10 0.06 -0.01 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.41 -0.11 0.03 -0.11 0.30 0.51 -0.46 -0.13 0.15 0.00 -0.01 0.00 -0.00 -0.03 -0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.03 -0.00 0.00 -0.01 -0.00 -0.02 -0.01 -0.04 -0.03 -0.01 -0.03 -0.10 -0.01 -0.01 -0.01 -0.01 -0.00 0.03 0.11 0.01 0.01 0.01 0.00 -0.01 0.01 -0.00 0.07 -0.07 0.00 0.06 -0.06 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.00 -0.05 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.20 -0.15 0.22 0.02 0.23 0.24 0.09 0.27 0.25 0.28 -0.17 0.22 0.06 0.02 -0.04 -0.01 0.07 0.02 -0.08 0.01 -0.01 -0.22 0.22 -0.01 -0.22 0.22 -0.01 0.19 0.17 0.07 0.00 0.00 0.23 -0.09 0.06 -0.13 -0.14 0.02 -0.02 0.00 0.18 0.01 -0.01 0.02 0.01 0.01 0.03 0.00 -0.01 0.02 -0.00 0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 -0.03 0.08 0.00 0.01 -0.02 -0.04 0.00 -0.03 -0.08 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.06 0.06 -0.00 -0.05 0.05 -0.00 -0.02 -0.03 -0.01 -0.02 -0.04 -0.01 0.04 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 -0.08 0.12 0.00 0.12 0.15 0.07 0.21 0.19 0.20 -0.13 0.17 0.12 0.10 -0.19 0.03 0.24 0.09 -0.01 -0.00 -0.00 0.19 -0.17 0.01 0.18 -0.17 0.01 0.26 0.36 0.14 0.04 -0.10 0.31 -0.01 0.15 -0.29 0.15 -0.01 0.02 0.01 -0.12 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.05 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 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.03 0.04 0.01 0.03 -0.03 0.00 -0.00 -0.02 -0.04 0.01 0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 0.02 -0.02 0.00 -0.02 -0.02 -0.01 0.01 0.02 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.14 0.13 -0.19 -0.02 -0.19 -0.19 -0.14 -0.29 -0.21 -0.29 0.15 -0.19 0.10 0.11 -0.22 0.04 0.25 0.10 0.05 -0.00 0.01 -0.08 0.07 -0.01 -0.07 0.07 -0.01 0.23 0.35 0.13 0.05 -0.13 0.27 0.04 0.15 -0.27 -0.08 -0.01 -0.01 -0.01 0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.02 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.06 -0.00 -0.01 0.00 -0.00 -0.05 0.02 -0.01 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.14 0.01 -0.00 0.00 0.00 0.13 -0.07 0.01 -0.02 0.06 0.00 -0.01 -0.01 -0.00 -0.11 -0.05 -0.02 -0.04 -0.10 -0.01 0.00 0.00 0.00 0.21 -0.03 0.03 -0.05 0.19 0.01 0.03 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 -0.00 0.02 0.02 0.06 0.08 0.05 0.07 -0.04 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 0.05 -0.01 0.00 -0.07 -0.12 -0.02 -0.13 -0.05 -0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.58 -0.25 -0.10 -0.26 -0.51 -0.07 0.02 -0.01 0.01 -0.02 -0.04 -0.01 0.02 -0.01 -0.00 0.09 -0.05 0.01 -0.01 -0.04 -0.00 -0.02 0.01 -0.00 -0.08 -0.03 -0.01 0.01 -0.00 0.00 -0.17 0.02 -0.02 0.04 -0.02 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.02 -0.03 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.00 -0.04 0.01 -0.01 0.11 0.05 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.00 0.14 0.04 0.02 0.00 0.01 0.00 -0.02 -0.01 0.02 -0.01 -0.00 0.02 0.23 0.15 0.02 -0.06 -0.07 0.06 0.01 0.01 -0.01 0.00 0.01 0.01 0.87 -0.10 0.11 0.00 0.01 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.03 0.01 0.01 0.01 0.00 0.00 0.03 -0.06 -0.01 -0.04 -0.10 -0.01 0.02 -0.06 0.01 -0.13 0.07 -0.01 0.02 0.05 0.00 -0.04 0.02 -0.00 -0.16 -0.07 -0.03 0.06 -0.01 0.01 0.13 -0.02 0.02 0.08 -0.06 0.01 0.06 -0.19 -0.00 -0.01 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.03 -0.02 0.00 -0.19 0.21 -0.01 -0.14 -0.06 -0.02 0.06 -0.03 0.01 -0.05 0.05 -0.00 -0.00 -0.00 -0.00 -0.07 0.01 -0.01 0.03 -0.02 0.00 0.29 0.16 0.05 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.13 -0.08 -0.00 0.04 0.04 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.56 0.06 -0.07 -0.03 0.06 -0.00 0.08 -0.08 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.09 0.05 0.02 0.05 0.02 0.01 0.04 -0.05 -0.00 -0.06 -0.15 -0.02 0.04 -0.05 0.01 -0.45 0.19 -0.05 -0.00 -0.11 0.00 -0.01 -0.03 -0.00 -0.18 -0.09 -0.03 -0.04 0.06 -0.00 0.10 -0.06 0.01 -0.15 0.04 -0.02 -0.14 0.10 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.02 -0.16 -0.01 0.00 0.00 0.00 0.06 0.10 0.02 0.33 -0.23 0.03 -0.06 0.19 -0.01 -0.03 0.11 0.00 0.02 -0.12 -0.01 -0.00 -0.00 -0.00 -0.05 -0.08 -0.01 0.04 0.16 0.02 0.27 0.19 0.05 0.01 0.03 0.00 0.02 0.00 -0.01 0.00 0.01 -0.00 -0.17 -0.13 -0.02 -0.00 0.06 -0.04 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.40 0.04 -0.03 0.14 -0.04 0.02 -0.15 0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.09 -0.05 0.01 -0.07 -0.20 -0.02 0.03 -0.09 -0.03 -0.06 -0.14 -0.02 0.03 -0.09 0.03 0.23 -0.17 0.02 -0.00 0.03 -0.00 -0.00 -0.02 -0.00 -0.10 -0.05 -0.02 -0.04 -0.03 -0.01 -0.02 0.01 -0.00 -0.06 0.05 -0.00 -0.09 0.09 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.43 0.03 -0.00 -0.00 -0.00 -0.06 -0.20 -0.02 0.20 -0.20 0.02 0.05 -0.06 0.01 0.07 -0.27 -0.01 -0.05 0.21 0.01 0.00 0.00 0.00 0.09 0.15 0.02 -0.07 -0.29 -0.03 0.14 0.10 0.03 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 0.00 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.15 0.05 -0.03 -0.29 0.04 -0.04 0.25 -0.07 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.22 0.08 -0.02 0.10 0.32 0.04 0.02 -0.05 -0.02 -0.03 -0.07 -0.01 0.01 -0.05 0.02 0.12 -0.05 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.04 0.01 0.01 -0.01 0.02 0.00 -0.04 0.01 -0.00 -0.10 0.07 -0.01 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.18 0.00 -0.03 -0.00 -0.00 -0.00 0.47 -0.06 0.06 -0.02 -0.04 -0.01 0.05 -0.03 0.01 0.21 -0.09 0.02 -0.30 0.11 -0.03 0.00 0.00 0.00 -0.26 -0.05 -0.04 0.14 0.05 0.02 -0.06 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.03 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.00 0.01 -0.10 0.23 0.00 0.10 -0.33 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.26 0.09 0.04 0.08 -0.19 -0.00 -0.01 0.01 0.00 0.01 0.03 0.00 -0.01 0.01 -0.00 0.34 -0.16 0.04 -0.00 -0.34 0.00 0.00 0.01 0.00 0.05 0.03 0.01 0.08 -0.09 0.01 0.11 -0.14 0.01 0.05 -0.01 0.01 0.05 0.00 0.01 -0.02 -0.01 -0.01 0.03 0.03 0.01 -0.02 0.16 0.01 0.01 0.00 0.01 0.02 -0.07 -0.00 -0.14 0.05 -0.02 -0.18 0.66 -0.03 0.02 -0.08 -0.00 -0.04 0.07 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 -0.01 -0.07 -0.01 -0.08 -0.08 -0.02 -0.00 -0.01 -0.00 0.03 -0.00 -0.01 0.01 0.03 -0.01 -0.27 -0.24 -0.03 -0.14 0.08 -0.03 -0.01 0.00 0.01 -0.04 -0.02 -0.01 0.24 -0.14 0.09 -0.03 -0.04 -0.01 0.09 -0.06 0.01 0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 0.03 0.04 0.01 -0.01 0.02 0.01 0.01 0.03 0.00 -0.01 0.02 -0.01 -0.05 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 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 -0.09 -0.06 0.06 -0.07 0.05 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.04 0.70 0.46 0.14 0.11 -0.46 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.05 -0.12 -0.06 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.58 0.35 0.26 -0.28 0.20 -0.02 0.03 -0.02 0.00 -0.05 -0.04 -0.00 -0.01 -0.00 0.05 0.05 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.06 0.30 0.26 0.13 -0.01 0.01 -0.32 -0.19 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.00 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 -0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.39 0.24 0.15 -0.16 0.11 0.01 -0.01 0.01 0.00 -0.03 -0.02 0.01 -0.12 -0.07 0.04 0.04 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.08 0.08 -0.37 -0.39 -0.19 0.02 -0.02 0.50 0.30 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.16 0.10 0.12 -0.12 0.09 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.37 0.22 -0.22 -0.21 0.74 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.06 -0.26 -0.03 -0.01 0.01 0.00 -0.10 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.39 0.20 -0.47 -0.39 0.17 -0.04 0.24 0.13 0.57 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 -0.08 0.01 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.40 0.26 -0.50 0.51 -0.40 0.03 -0.04 0.03 -0.00 -0.19 -0.13 -0.00 0.12 0.08 0.01 0.01 -0.03 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.04 -0.04 -0.02 0.00 0.00 -0.07 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.03 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 0.11 0.07 -0.06 0.06 -0.04 0.28 -0.37 0.24 -0.01 0.69 0.45 0.00 -0.00 -0.00 0.02 0.01 -0.05 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 -0.09 -0.01 -0.00 0.00 0.00 -0.10 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -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 0.05 0.03 -0.04 0.04 -0.03 0.03 -0.03 0.02 -0.00 0.07 0.04 -0.01 0.16 0.10 -0.02 -0.02 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.06 0.17 0.62 0.28 -0.04 -0.03 0.56 0.34 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 0.03 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.11 0.07 -0.00 0.09 0.06 -0.06 -0.06 0.20 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.15 -0.17 0.76 -0.45 -0.21 0.01 0.00 0.19 0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.08 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 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.09 0.06 -0.08 0.08 -0.06 -0.46 0.59 -0.41 -0.00 0.39 0.27 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.08 0.02 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 -0.09 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.44 -0.22 0.50 -0.01 0.00 -0.02 0.28 0.14 0.63 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.17 0.09 -0.22 0.82 -0.36 0.09 0.10 0.06 0.28 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.02 -0.06 -0.00 -0.05 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.01 -0.14 -0.14 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.18 0.68 0.02 0.64 -0.19 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.00 -0.00 0.00 0.01 -0.06 -0.00 0.05 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.05 -0.01 0.32 0.32 0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.17 0.65 0.02 -0.55 0.16 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.06 -0.01 0.00 0.00 0.00 -0.00 0.02 0.00 -0.04 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 0.02 0.02 0.00 0.60 0.61 0.13 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.18 -0.01 0.44 -0.13 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.69 0.70 0.15 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.08 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 -0.01 -0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.11 0.99 0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.45 0.88 0.12 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 290.13789 0.99982 0.01887 -0.00141 -0.01887 0.99982 -0.00172 0.00138 0.00175 1.0 asymmetric 1 0.01534 0.01026 0.00628 0.31968 0.21386 0.13095 831462.5 24.39 39.50 54.09 67.81 88.27 98.50 122.52 135.06 180.34 189.60 239.71 261.88 301.98 306.26 370.58 387.38 418.97 421.02 458.55 470.84 505.21 567.80 585.22 594.94 624.86 747.64 794.24 825.35 852.32 914.45 937.40 964.05 1044.81 1050.71 1069.00 1081.00 1089.56 1097.18 1108.53 1138.12 1139.91 1201.51 1250.03 1277.79 1286.02 1352.72 1372.90 1375.07 1394.87 1424.02 1431.33 1486.17 1508.37 1544.88 1578.14 1608.04 1620.77 1652.41 1684.91 1685.45 1689.42 1729.95 1735.89 1758.61 1814.29 1827.72 1843.94 1861.61 1881.89 1938.63 1943.45 1947.73 1973.70 1994.32 2024.12 2027.48 2034.60 2112.38 2115.21 2119.85 2120.44 2128.16 2137.39 2144.73 2146.88 2149.41 2167.19 2250.02 2292.61 2344.13 2355.74 2386.49 2430.98 4330.92 4339.22 4341.29 4380.57 4389.28 4400.22 4413.26 4426.69 4438.16 4491.92 4501.79 4546.46 4576.28 4594.84 4612.64 4685.65 4871.04 5129.78 0.316687 0.336852 0.337796 0.264974 -989.095698 -989.075533 -989.074589 -989.147411 211.378 74.922 153.268 0.000 0.000 0.000 0.889 2.981 42.893 0.889 2.981 34.839 209.600 68.961 75.535 1 0.593 1.986 6.962 2 0.593 1.984 6.006 3 0.594 1.982 5.382 4 0.595 1.979 4.934 5 0.597 1.973 4.413 6 0.598 1.969 4.197 7 0.601 1.959 3.768 8 0.603 1.954 3.578 9 0.610 1.928 3.016 10 0.612 1.922 2.920 11 0.624 1.884 2.473 12 0.630 1.864 2.308 13 0.642 1.826 2.045 14 0.644 1.821 2.019 15 0.667 1.750 1.678 16 0.674 1.730 1.601 17 0.687 1.690 1.467 18 0.688 1.687 1.459 19 0.705 1.638 1.317 20 0.711 1.621 1.274 21 0.728 1.573 1.161 22 0.762 1.482 0.983 23 0.772 1.456 0.938 24 0.777 1.441 0.914 25 0.795 1.395 0.845 26 0.875 1.207 0.611 27 0.907 1.135 0.540 28 0.930 1.088 0.497 29 0.950 1.048 0.463 0.611734e+24 23.786562 54.770584 0.343322e+09 8.535701 19.654178 0.100000e+01 0.000000 0.000000 0.194250e+09 8.288361 19.084655 0.917278e+07 6.962501 16.031751 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1791 2.2621 0.4246 2.5860 -100.5924 -124.5928 -126.8468 -7.7593 1.7240 -1.0308 16.7516 -7.2488 -9.5028 -7.7593 1.7240 -1.0308 57.3230 107.5593 -2.1743 -9.5018 -21.5875 9.1014 -15.5123 18.2003 -0.0216 -1.8729 -6043.9398 -3508.4855 -267.3476 -22.7437 68.6243 -280.8357 -10.3135 -2.7626 6.6260 -1725.6588 -1191.7991 -732.4046 -6.2207 -11.7291 37.1834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4123849 4.409E-9 1.351E-6 0.3166873 0.336852 -989.075533 -989.0745888 -989.1474112 13.1395706,-6.4288245,-6.7107461,-3.791397,2.9389368,-0.1664536 C01 [X(C14H18N4O3)] -0.0047546 1.0102965 -0.1200833 -1.2146595 -0.3155371 -0.1030772 -0.5332477 -1.9949888 -0.0541566 -0.1175923 -0.0415565 -0.6006967 -2.3267786 -0.9995308 -0.2684458 -0.7085362 -1.294919 -0.0643256 -0.2858873 -0.1121275 -0.4734599 -1.072047 0.600257 -0.1374515 -0.1066893 -2.0373226 0.0877941 -0.0835596 0.2212143 -0.5802355 -1.4961364 0.4497816 -0.2409898 0.1460863 -2.258235 0.1302388 -0.2278011 0.2002715 -0.2237901 -1.8098467 0.1428834 -0.158984 0.0928105 -1.0502492 -0.0504587 -0.423089 -0.0422263 -0.6719383 -1.9015705 -0.2675971 -0.2516505 0.2976064 -0.7367373 0.0800606 -0.3142275 -0.0194632 -0.3727384 -2.6973661 -1.5627182 -0.2831294 -1.7059073 -2.8693114 -0.1436836 -0.259354 -0.0744728 -0.536906 0.0377644 0.1017944 -0.0390222 0.179654 0.1142868 0.0124019 -0.1005234 -0.0389165 0.0635989 0.6447085 -0.2377156 -0.0408066 -0.4004145 0.5330196 -0.0133355 0.136616 -0.0174438 0.3678038 1.1257612 -0.1195603 0.1773223 -0.3014494 -0.2432121 -0.0335568 0.2233703 -0.0139442 0.0990188 0.1977929 0.0189446 -0.0014516 0.0315659 0.1769121 -0.0307425 0.0822934 -0.0418305 0.1878306 0.646022 0.3071968 0.0706136 0.9057434 0.3296243 0.1364803 0.029643 0.041316 0.1061104 3.2525411 1.5493562 0.3975193 0.3058089 2.1189807 -0.0493082 0.4743961 0.1589935 0.5140951 2.8112686 -0.353281 0.4633417 0.0315451 3.1585547 -0.0878637 0.5527614 -0.1094006 0.6126896 0.0929757 0.1806363 0.0339211 0.0973396 0.0901313 -0.0042994 0.0385995 0.0128349 -0.1718012 0.1080354 -0.0092506 0.0561285 0.0419909 0.0097738 -0.009505 0.049439 -0.0183097 -0.1936415 0.0027963 0.0287172 -0.0668274 0.0164569 0.0945264 -0.018702 -0.0713941 -0.0154654 0.1019788 -0.2801452 -0.1655782 0.0010498 0.1271019 0.100131 -0.0024834 -0.026322 -0.0505739 -0.2255484 -0.1091604 -0.0102092 0.0195175 -0.2674939 -0.1315747 -0.0557863 0.0448944 -0.0066767 -0.1975797 3.0702769 0.609882 0.4184064 1.5945908 3.9219056 0.0386685 0.3324487 -0.1605896 0.5899349 0.5428321 0.2826447 0.0098916 0.4607111 0.9653822 0.0392417 -0.003371 0.0047601 0.3607817 0.0035547 -0.0888558 0.0910469 -0.0752588 -0.1490954 0.113435 0.0809969 0.0792445 -0.0151111 -0.1372012 -0.0174689 -0.1428583 -0.0197367 0.0475506 -0.0518774 -0.1020029 -0.0463691 -0.0362833 -0.0769523 -0.0014003 -0.0988152 -0.0219362 0.0246827 -0.0848358 -0.0977681 -0.0524252 -0.007112 -0.0111487 -0.0476302 0.0946798 0.0415209 -0.0902703 0.1060336 0.044002 0.0773873 0.0036269 -0.0585714 -0.1200557 0.0435943 -0.092078 -0.1458796 0.1002297 0.0374593 0.1390948 0.0122525 -0.0159513 0.0565527 0.0417987 0.0692795 0.0129768 -0.0950516 0.0297792 -0.1217258 -0.2109783 0.2520091 -0.0185035 -0.0042568 -0.0533515 0.8293275 -0.0295312 0.0351973 -0.020012 0.3856917 0.1724621 0.0153283 -0.009605 0.0160735 0.0418262 0.0182818 -0.0077786 0.0157345 0.2092159 0.1121742 0.031762 -0.019617 0.0448822 -0.0311134 0.0270632 -0.0220179 0.0244485 0.2069954 0.0417111 -0.000818 0.0497431 -0.0155883 0.0788331 -0.0782444 0.0073751 -0.0799776 -0.2006275 -0.0933839 0.1452563 -0.0290233 0.1668912 -0.1007255 -0.0037953 -0.0182882 -0.012705 0.0886479 -0.0164286 -0.104399 0.0227151 -0.1484946 -0.103177 0.092642 0.0521751 0.118992 0.0165435 0.0058868 -0.1108773 -0.0244502 -0.1116416 -0.007644 -0.0020738 -0.026114 -0.0038616 0.1978517 -0.0973096 0.0345715 -0.0540557 0.0325596 0.1103581 0.0128678 -0.0548862 0.0124821 0.1890598 0.018717 0.0300256 0.1042504 -0.0915636 -0.0657306 -0.059162 0.0709013 -0.0981828 -0.0258935 -0.1256498 -0.0422352 -0.0417031 0.0055628 0.0352085 0.0075649 -0.0455858 -0.0008887 0.1176419 0.0675359 -0.0205685 -0.0654727 -0.1127276 -0.0442361 0.0200248 -0.0169019 0.0980782 -0.0945701 0.3334812 0.0282 -0.013847 0.0603336 0.5604298 -0.0002502 -0.0178834 -0.0057075 0.4075416 390.214145|35.1593249|338.6399719|31.562409|-2.8512574|191.4016347 -0.000000398 0.000002538 0.000000614 0.000002698 0.000000558 -0.000000706 0.000001238 0.000000984 -0.000000283 0.000000236 0.000001641 0.000000904 0.000003044 0.000000679 0.000000660 -0.000000103 0.000001368 -0.000000045 0.000000769 0.000000121 0.000000022 -0.000000815 -0.000001381 0.000000073 -0.000001095 -0.000000836 -0.000000573 -0.000001427 0.000001083 0.000000190 -0.000001374 -0.000000904 -0.000000718 0.000001176 0.000001488 0.000001153 0.000000313 -0.000000545 0.000000870 -0.000001991 -0.000003221 -0.000000458 -0.000000386 0.000001329 0.000001830 0.000000239 0.000001241 0.000001726 -0.000001539 -0.000001634 -0.000001580 -0.000000661 0.000002262 0.000001859 0.000000364 0.000002043 0.000002170 0.000000803 -0.000001393 -0.000000777 0.000001679 -0.000002329 -0.000001794 -0.000000937 -0.000001205 -0.000000966 -0.000001420 -0.000000811 -0.000000409 0.000000587 -0.000001460 -0.000000801 -0.000000316 -0.000000221 -0.000000332 -0.000001695 -0.000000858 -0.000000666 -0.000002230 -0.000001336 -0.000001228 -0.000000387 -0.000000139 -0.000000813 -0.000000447 0.000001418 0.000001493 0.000000899 0.000001821 0.000001585 -0.000000719 -0.000001327 -0.000001259 -0.000001636 -0.000002040 -0.000001613 -0.000001011 -0.000001926 -0.000001657 -0.000000766 0.000002180 0.000002352 0.000000043 0.000002285 0.000002390 0.000002465 -0.000000356 -0.000000962 0.000001993 -0.000001137 -0.000001771 0.000001702 -0.000000477 -0.000001062 0.000001105 0.000000497 0.000000579 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF89 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1663.5916528190 39 39 39 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=131 Grimme-D3 -0.0356534820 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.254168 0.000000 6.339068 2.261549 0.000000 2.298076 4.605627 4.172601 0.000000 2.278946 4.323793 5.051406 2.353721 0.000000 4.485454 4.180356 2.700966 2.212425 4.189518 0.000000 4.215560 2.222082 2.336909 2.385759 2.715147 2.414864 0.000000 3.388171 5.834663 6.952415 4.427206 2.494256 6.280950 4.729736 0.000000 2.822224 5.262724 6.350333 3.727629 1.463744 5.645025 4.033521 1.531942 0.000000 2.818152 5.733476 4.809833 1.418381 3.682658 2.244251 3.544471 5.563511 4.954966 0.000000 4.520709 7.106310 8.407751 5.883292 3.860139 7.799741 6.192522 1.534029 2.557745 6.966976 0.000000 4.164892 5.506486 4.076526 2.258542 4.591789 1.388505 3.542896 6.588965 5.985329 1.400868 8.063164 0.000000 3.616822 3.455502 2.776214 1.396390 2.888071 1.351221 1.316907 5.032190 4.341862 2.282220 6.541260 2.255179 0.000000 1.230055 5.028305 5.184163 1.439074 1.335052 3.615650 3.000316 3.205850 2.441305 2.519424 4.571182 3.645029 2.547818 0.000000 2.895270 7.091968 6.189749 2.578922 4.489446 3.565137 4.882328 6.065125 5.535275 1.392147 7.322070 2.423376 3.657413 3.174402 0.000000 5.245367 6.692996 4.985407 3.591579 5.942875 2.518605 4.861954 7.870658 7.307401 2.445407 9.322620 1.387293 3.610466 4.912698 2.852027 0.000000 5.653181 7.107416 8.737414 6.759745 4.503685 8.539141 6.619233 2.572215 3.144552 7.980300 1.532195 8.985103 7.214513 5.498301 8.479794 10.309193 0.000000 4.276621 8.039210 6.809311 3.768672 5.846512 4.108799 5.893273 7.424721 6.929522 2.382604 8.679149 2.742423 4.593618 4.548281 1.397123 2.430187 9.864433 0.000000 5.266133 7.875615 6.311807 4.162444 6.457376 3.716470 5.891483 8.219214 7.698609 2.775484 9.578929 2.371732 4.582282 5.258087 2.444484 1.394198 10.690055 1.399990 0.000000 5.571016 1.353670 1.233501 3.618352 4.003614 2.848086 1.361880 5.844890 5.220196 4.574938 7.263249 4.200797 2.310863 4.360593 5.960769 5.350317 7.529128 6.807064 6.559709 0.000000 7.682412 1.444636 2.655796 5.932362 5.766028 5.141994 3.559184 7.170798 6.656892 6.951277 8.381392 6.523433 4.678814 6.455126 8.334734 7.574253 8.258764 9.174060 8.850377 2.377585 0.000000 4.057609 5.204272 6.461817 4.581873 2.749799 6.147268 4.403571 1.096255 2.153618 5.796700 2.165733 6.640977 4.903655 3.603570 6.483564 7.947301 2.799119 7.805077 8.448170 5.349120 6.456516 0.000000 2.861682 6.254519 7.049451 4.108560 2.694265 6.022771 4.859490 1.094659 2.145191 5.048518 2.161535 6.140295 4.895881 2.932876 5.393736 7.335706 3.501950 6.707162 7.562281 6.048132 7.617477 1.761957 0.000000 3.807820 4.999632 6.402801 4.400171 2.057701 6.107081 4.191023 2.175581 1.089765 5.713865 2.853313 6.622320 4.765632 3.270624 6.410767 7.978982 2.866359 7.793309 8.479483 5.208270 6.312320 2.488478 3.059627 0.000000 2.591219 6.171009 7.107350 4.029791 2.086710 6.108596 4.777922 2.166591 1.091951 5.075885 2.772870 6.247216 4.880827 2.631705 5.416402 7.496172 3.463738 6.803728 7.716639 6.028704 7.577812 3.062138 2.521520 1.760871 0.000000 4.346689 7.801502 8.979700 6.051692 4.123948 8.115480 6.687973 2.158464 2.779999 7.019504 1.096804 8.227110 6.888778 4.649685 7.193546 9.435771 2.162959 8.537917 9.553856 7.854470 9.130931 3.066060 2.503973 3.187622 2.546153 0.000000 5.099923 7.686171 8.935117 6.457491 4.631679 8.311452 6.799790 2.147064 3.481749 7.463181 1.095111 8.538972 7.110586 5.217331 7.765410 9.751958 2.155167 9.072217 9.973365 7.831569 8.917950 2.508221 2.422964 3.856221 3.739772 1.754337 0.000000 3.154863 3.304530 4.187623 2.464332 1.020515 3.805421 1.880169 3.049133 2.167113 3.882222 4.439010 4.504076 2.454526 2.016003 4.926648 5.890524 4.868416 6.204264 6.609827 3.069850 4.745957 2.944771 3.371743 2.362728 2.973249 4.875203 5.170851 0.000000 2.330941 7.532812 6.908728 2.928494 4.329983 4.404527 5.314192 5.623133 5.135716 2.160808 6.736766 3.409075 4.219864 3.010173 1.077430 3.929422 7.956187 2.160479 3.421659 6.517797 8.855810 6.197612 4.906497 6.076679 4.849000 6.480541 7.176826 4.966562 0.000000 6.241092 6.834259 4.879951 4.408032 6.720375 2.844052 5.257435 8.692893 8.130476 3.424491 10.178334 2.153969 4.127330 5.797658 3.934592 1.082694 11.104781 3.422371 2.172509 5.482295 7.532712 8.673068 8.203940 8.732555 8.394993 10.356576 10.600172 6.536290 5.012013 0.000000 5.544312 6.850121 8.520694 6.589354 4.252813 8.364644 6.390805 2.888671 2.888055 7.842833 2.189634 8.838683 7.020470 5.328563 8.374124 10.179194 1.093631 9.771096 10.583649 7.296334 8.006556 3.216697 3.892064 2.333691 3.098297 2.514698 3.077950 4.600509 7.864679 10.968601 0.000000 6.520778 8.161936 9.825733 7.783986 5.547983 9.608638 7.712775 3.514994 4.147850 8.963513 2.177958 10.011752 8.289622 6.482730 9.379638 11.318815 1.093964 10.757208 11.641351 8.616498 9.275145 3.782855 4.320119 3.887227 4.305714 2.522407 2.467336 5.953820 8.786431 12.137849 1.763670 0.000000 6.086698 6.595717 8.353094 6.868506 4.652293 8.446950 6.391550 2.808593 3.490547 8.153046 2.177404 9.031138 7.129900 5.745590 8.794086 10.376700 1.095268 10.164704 10.877403 7.150716 7.641458 2.589689 3.781266 3.101894 4.083935 3.077860 2.536752 4.803907 8.382598 11.097631 1.767645 1.768617 0.000000 4.786316 9.077056 7.891534 4.690530 6.604167 5.190704 6.906325 8.003906 7.558551 3.364603 9.151465 3.825916 5.622783 5.277178 2.140007 3.404844 10.403100 1.083546 2.150965 7.864994 10.237066 8.477364 7.222087 8.468272 7.311840 8.905501 9.506274 7.066405 2.473945 4.312520 10.329319 11.235228 10.783365 0.000000 6.289551 8.818600 7.122902 5.243940 7.540248 4.638392 6.902026 9.271812 8.772558 3.858769 10.616344 3.359612 5.605013 6.333652 3.417343 2.145287 11.752948 2.153459 1.083442 7.483265 9.719480 9.501512 8.582916 9.559534 8.765314 10.569421 10.982819 7.686349 4.305956 2.501926 11.655139 12.693885 11.945825 2.470060 0.000000 8.074670 2.092707 2.658645 6.210084 6.243807 5.210142 3.923381 7.899782 7.219501 7.125005 9.133794 6.581472 4.913651 6.848308 8.505897 7.539131 9.011315 9.260198 8.845403 2.683314 1.090998 7.278104 8.332699 6.860485 8.056462 9.809651 9.742214 5.242152 9.088032 7.410695 8.660736 10.036976 8.464642 10.329360 9.664938 0.000000 8.169354 2.024546 3.712315 6.625675 6.094730 6.085188 4.245413 7.242616 6.779404 7.752281 8.309908 7.448661 5.471034 6.956193 9.115252 8.559520 7.997291 10.038725 9.801476 3.248947 1.087921 6.476809 7.817572 6.288746 7.729640 9.108779 8.844344 5.087680 9.550195 8.571006 7.734055 8.957873 7.302881 11.085476 10.702454 1.787613 0.000000 8.048953 2.092874 2.657396 6.212449 6.263693 5.209524 3.925322 7.542352 7.199936 7.127189 8.793442 6.582559 4.914947 6.841729 8.510718 7.541467 8.768264 9.265787 8.849816 2.683418 1.090998 6.752732 7.888363 6.966057 8.159696 9.591942 9.220464 5.262281 9.093682 7.412354 8.633882 9.780997 8.097143 10.336194 9.669853 1.787607 1.787664 0.000000 5.467698 3.983795 2.068786 3.176574 4.948844 1.013735 2.721589 7.016649 6.397645 3.232739 8.541583 2.164989 2.067489 4.534919 4.508175 2.920506 9.186358 4.892120 4.266380 2.639881 4.693475 6.765125 6.826551 6.753576 6.940652 8.931690 9.041343 4.407407 5.391724 2.863719 9.004419 10.269962 9.000421 5.972695 5.054525 4.659021 5.715736 4.658096 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3196801 0.2138591 0.1309457 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= 570 RedAO= T EigKep= 1.37D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-07 NBFU= 568 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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.412384936221 -989.412384936 1 9.853024158469e+02 -5.634979576433e+03 1.996696797001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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. PT248.400S Thu Mar 17 14:35:07 2022 -19.17164 -19.11723 -19.11026 -14.39981 -14.38085 -14.34190 -14.31637 -10.33216 -10.32664 -10.31980 -10.23441 -10.23228 -10.21682 -10.20071 -10.18762 -10.18675 -10.18178 -10.17994 -10.15994 -10.15927 -10.14947 -1.11787 -1.08732 -1.05307 -1.02446 -0.95130 -0.93484 -0.92434 -0.86265 -0.79402 -0.76763 -0.76292 -0.73591 -0.72385 -0.69413 -0.65764 -0.64671 -0.63243 -0.59747 -0.59304 -0.57219 -0.55700 -0.54803 -0.54363 -0.52605 -0.50858 -0.49298 -0.48773 -0.48345 -0.46816 -0.46087 -0.45471 -0.45261 -0.44547 -0.43982 -0.43359 -0.42202 -0.41455 -0.40597 -0.39093 -0.38159 -0.37310 -0.37139 -0.36723 -0.36496 -0.34488 -0.33907 -0.33215 -0.32829 -0.32442 -0.31650 -0.30702 -0.30101 -0.28482 -0.27300 -0.25376 -0.23312 -0.04845 -0.02338 -0.00476 0.00156 0.01459 0.01504 0.02465 0.02651 0.02961 0.03130 0.03504 0.04259 0.04587 0.04633 0.05201 0.05631 0.05816 0.06534 0.06891 0.07188 0.07271 0.07571 0.07726 0.08107 0.08225 0.09039 0.09286 0.09766 0.10393 0.10898 0.11372 0.11698 0.12161 0.12405 0.12659 0.12973 0.13243 0.13544 0.14024 0.14550 0.14656 0.15060 0.15362 0.15401 0.15811 0.16027 0.16525 0.16644 0.16895 0.17230 0.17850 0.17935 0.18184 0.18563 0.18912 0.19271 0.19777 0.19968 0.20155 0.20350 0.20490 0.20764 0.21102 0.21438 0.21978 0.22081 0.22599 0.22709 0.22892 0.23276 0.23517 0.23819 0.24570 0.24688 0.24883 0.25140 0.25332 0.25733 0.26042 0.26298 0.26390 0.26550 0.26982 0.27811 0.27893 0.28040 0.28483 0.28992 0.29178 0.29445 0.29842 0.30323 0.30384 0.30664 0.31112 0.31691 0.31810 0.32158 0.32591 0.33601 0.33641 0.34312 0.34489 0.35121 0.35286 0.35431 0.36218 0.36342 0.36456 0.37688 0.38636 0.39222 0.40264 0.40711 0.41635 0.42382 0.42779 0.43205 0.43976 0.44614 0.45176 0.45737 0.46058 0.47174 0.47447 0.47922 0.49118 0.50446 0.51129 0.51531 0.52447 0.52740 0.53764 0.53800 0.54138 0.54972 0.55121 0.55945 0.57059 0.57464 0.58075 0.58303 0.59480 0.59958 0.60635 0.61501 0.61744 0.62377 0.62607 0.63208 0.63834 0.64339 0.65154 0.66294 0.66737 0.67511 0.67622 0.68276 0.69064 0.69403 0.69760 0.70111 0.70665 0.71277 0.71627 0.71947 0.72550 0.72918 0.73444 0.73961 0.74176 0.74719 0.75681 0.76389 0.77033 0.77590 0.78088 0.79172 0.80334 0.82132 0.83035 0.83344 0.84626 0.85721 0.86046 0.86981 0.88406 0.89205 0.89785 0.90362 0.91378 0.91885 0.92327 0.92938 0.94298 0.94657 0.95830 0.97819 0.98703 0.99890 1.00231 1.00542 1.01319 1.01806 1.01997 1.02362 1.03800 1.05778 1.06160 1.07227 1.07981 1.08812 1.09384 1.09941 1.10208 1.11064 1.12003 1.12820 1.14105 1.14611 1.15310 1.15793 1.16039 1.17016 1.17817 1.19074 1.20350 1.20965 1.23340 1.24982 1.26098 1.27910 1.29334 1.30188 1.31425 1.32631 1.34163 1.35699 1.36944 1.38098 1.39474 1.40176 1.41173 1.43150 1.44639 1.45378 1.47107 1.48550 1.49357 1.50029 1.51342 1.52614 1.53054 1.54272 1.55040 1.55231 1.55428 1.56170 1.56335 1.56562 1.57939 1.59188 1.59992 1.60589 1.61250 1.61555 1.62651 1.63231 1.63805 1.65052 1.65160 1.66530 1.67751 1.68302 1.68541 1.70108 1.71042 1.71335 1.71986 1.72402 1.73472 1.73965 1.74723 1.74896 1.76982 1.77553 1.78307 1.80094 1.80852 1.81914 1.83460 1.84825 1.86511 1.86964 1.87621 1.87888 1.88638 1.88808 1.89450 1.90233 1.91744 1.92384 1.94007 1.96008 1.97890 1.99529 2.00016 2.00875 2.01516 2.02522 2.04440 2.05749 2.06331 2.10057 2.10349 2.11424 2.11721 2.12448 2.13147 2.15931 2.16986 2.17629 2.18653 2.19850 2.20776 2.21783 2.23021 2.25422 2.27523 2.28650 2.31136 2.32141 2.33213 2.34198 2.35946 2.38588 2.39671 2.40003 2.41994 2.42860 2.44158 2.45891 2.47609 2.47745 2.48915 2.50008 2.51891 2.52210 2.53678 2.53719 2.54110 2.54428 2.54590 2.56338 2.56903 2.59342 2.60463 2.61804 2.62846 2.63949 2.65688 2.67002 2.67471 2.69020 2.69764 2.71139 2.71577 2.72165 2.73163 2.73443 2.73888 2.75091 2.75681 2.77215 2.78223 2.79288 2.79638 2.81136 2.81732 2.82437 2.82940 2.84606 2.85247 2.85495 2.86294 2.87391 2.87696 2.88243 2.88900 2.90217 2.90781 2.91857 2.93877 2.94692 2.95056 2.96810 2.98355 2.99284 3.00260 3.02425 3.03799 3.04500 3.05235 3.07382 3.11802 3.12316 3.20775 3.20900 3.23950 3.26017 3.31253 3.32114 3.33880 3.34504 3.35996 3.38219 3.42209 3.44284 3.46569 3.48376 3.52920 3.54960 3.57214 3.60047 3.63087 3.63890 3.67269 3.71313 3.75123 3.78630 3.80584 3.81026 3.82316 3.83846 3.86349 3.87226 3.87674 3.89398 3.89588 3.91996 3.93602 3.96115 3.97003 4.03611 4.03961 4.06326 4.08934 4.11730 4.12535 4.21871 4.23025 4.35151 4.46330 4.70755 4.78304 4.83903 4.89227 4.95512 4.97295 5.03354 5.07302 5.09420 5.17598 5.25846 5.33034 5.34569 5.42918 5.70120 5.81561 5.88129 23.62041 23.81525 23.84954 23.87102 23.88355 23.91247 23.91837 23.94328 23.95089 23.96663 23.98326 24.06268 24.09776 24.18639 35.52446 35.64537 35.69878 35.72828 49.91849 50.00150 50.04219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.478521 -0.164003 -0.424320 -0.172976 -0.302919 -0.282737 -0.627125 -0.108136 -0.111063 1.059174 -0.279981 0.317830 0.393166 -0.015258 -0.535683 -0.632492 -0.523512 -0.482031 -0.238082 0.255456 -0.136244 0.155235 0.156503 0.177348 0.177379 0.147393 0.151358 0.435958 0.180628 0.167825 0.144826 0.147419 0.145089 0.170638 0.172020 0.176438 0.183162 0.176567 0.423670 -0.00000 1.1791 2.2621 0.4246 2.5860 -100.5925 -124.5928 -126.8468 -7.7593 1.7240 -1.0308 16.7515 -7.2488 -9.5027 -7.7593 1.7240 -1.0308 57.3229 107.5592 -2.1743 -9.5017 -21.5875 9.1014 -15.5123 18.2003 -0.0216 -1.8728 -6043.9405 -3508.4861 -267.3476 -22.7437 68.6243 -280.8359 -10.3136 -2.7626 6.6260 -1725.6587 -1191.7991 -732.4047 -6.2207 -11.7291 37.1834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR PAULAPLA 17-Mar-2022 0 Wavefunction benomyl CONF89water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4123849 RMSD=6.600e-09 Dipole=-0.0047508,1.0102923,-0.1200823 Quadrupole=13.1395559,-6.4288228,-6.7107331,-3.7913659,2.9389299,-0.1664485 PG=C01 [X(C14H18N4O3)] 0 -0.4886562104 -2.5208719835 0.2231537001 0 2.3933222775 3.0252919879 0.444259616 0 0.3003559795 3.7653739167 0.0125508469 0 -0.8279917325 -0.2503338342 0.1198917351 0 1.2866754426 -1.150451263 0.6278035318 0 -1.5601999006 1.8164533906 -0.1752143866 0 0.7904403686 1.4956090745 0.2754720106 0 2.7850380607 -2.6957725688 -0.6324367577 0 2.2716408402 -2.2280938563 0.7330468564 0 -2.2232178816 -0.3270021481 -0.1235628246 0 3.7554809191 -3.8799493541 -0.5364619353 0 -2.6675232247 0.9889762799 -0.3058384223 0 -0.4485610841 1.0930117872 0.0830286523 0 0.0116419056 -1.4014963183 0.321815665 0 -3.1210924817 -1.3887882768 -0.1906730697 0 -3.9951115771 1.3006857948 -0.5606462228 0 5.0691780976 -3.5539281548 0.1815441878 0 -4.4597972911 -1.081948405 -0.4469364319 0 -4.893284943 0.2366021608 -0.629924496 0 1.072733928 2.8268641938 0.2226875108 0 2.8471499706 4.3966306347 0.4231664802 0 3.2764456933 -1.8543775656 -1.1347790164 0 1.9238982821 -2.9780472445 -1.2464710071 0 3.0860704327 -1.8432396251 1.3463812669 0 1.8182380627 -3.0629312744 1.2714039439 0 3.2557576681 -4.7139479713 -0.0288176381 0 3.9781895102 -4.2261428729 -1.5512617767 0 1.5882547348 -0.1759529552 0.5985923486 0 -2.8006010373 -2.4079949058 -0.0515401104 0 -4.3089130746 2.3279882845 -0.6963117057 0 4.9073675154 -3.2978861452 1.2323952345 0 5.7528469812 -4.4074819471 0.1532777185 0 5.573183458 -2.7058944585 -0.2943015353 0 -5.1773578441 -1.8918181274 -0.5043026783 0 -5.9399274017 0.4352911141 -0.8271775815 0 2.347462377 4.9758218575 1.2010650883 0 3.9163350558 4.3477786617 0.6181762933 0 2.6614935432 4.845158357 -0.5538854997 0 -1.5254130906 2.827194174 -0.244863983 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF89 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1663.5916528190 39 39 39 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=131 Grimme-D3 -0.0356534820 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.254168 0.000000 6.339068 2.261549 0.000000 2.298076 4.605627 4.172601 0.000000 2.278946 4.323793 5.051406 2.353721 0.000000 4.485454 4.180356 2.700966 2.212425 4.189518 0.000000 4.215560 2.222082 2.336909 2.385759 2.715147 2.414864 0.000000 3.388171 5.834663 6.952415 4.427206 2.494256 6.280950 4.729736 0.000000 2.822224 5.262724 6.350333 3.727629 1.463744 5.645025 4.033521 1.531942 0.000000 2.818152 5.733476 4.809833 1.418381 3.682658 2.244251 3.544471 5.563511 4.954966 0.000000 4.520709 7.106310 8.407751 5.883292 3.860139 7.799741 6.192522 1.534029 2.557745 6.966976 0.000000 4.164892 5.506486 4.076526 2.258542 4.591789 1.388505 3.542896 6.588965 5.985329 1.400868 8.063164 0.000000 3.616822 3.455502 2.776214 1.396390 2.888071 1.351221 1.316907 5.032190 4.341862 2.282220 6.541260 2.255179 0.000000 1.230055 5.028305 5.184163 1.439074 1.335052 3.615650 3.000316 3.205850 2.441305 2.519424 4.571182 3.645029 2.547818 0.000000 2.895270 7.091968 6.189749 2.578922 4.489446 3.565137 4.882328 6.065125 5.535275 1.392147 7.322070 2.423376 3.657413 3.174402 0.000000 5.245367 6.692996 4.985407 3.591579 5.942875 2.518605 4.861954 7.870658 7.307401 2.445407 9.322620 1.387293 3.610466 4.912698 2.852027 0.000000 5.653181 7.107416 8.737414 6.759745 4.503685 8.539141 6.619233 2.572215 3.144552 7.980300 1.532195 8.985103 7.214513 5.498301 8.479794 10.309193 0.000000 4.276621 8.039210 6.809311 3.768672 5.846512 4.108799 5.893273 7.424721 6.929522 2.382604 8.679149 2.742423 4.593618 4.548281 1.397123 2.430187 9.864433 0.000000 5.266133 7.875615 6.311807 4.162444 6.457376 3.716470 5.891483 8.219214 7.698609 2.775484 9.578929 2.371732 4.582282 5.258087 2.444484 1.394198 10.690055 1.399990 0.000000 5.571016 1.353670 1.233501 3.618352 4.003614 2.848086 1.361880 5.844890 5.220196 4.574938 7.263249 4.200797 2.310863 4.360593 5.960769 5.350317 7.529128 6.807064 6.559709 0.000000 7.682412 1.444636 2.655796 5.932362 5.766028 5.141994 3.559184 7.170798 6.656892 6.951277 8.381392 6.523433 4.678814 6.455126 8.334734 7.574253 8.258764 9.174060 8.850377 2.377585 0.000000 4.057609 5.204272 6.461817 4.581873 2.749799 6.147268 4.403571 1.096255 2.153618 5.796700 2.165733 6.640977 4.903655 3.603570 6.483564 7.947301 2.799119 7.805077 8.448170 5.349120 6.456516 0.000000 2.861682 6.254519 7.049451 4.108560 2.694265 6.022771 4.859490 1.094659 2.145191 5.048518 2.161535 6.140295 4.895881 2.932876 5.393736 7.335706 3.501950 6.707162 7.562281 6.048132 7.617477 1.761957 0.000000 3.807820 4.999632 6.402801 4.400171 2.057701 6.107081 4.191023 2.175581 1.089765 5.713865 2.853313 6.622320 4.765632 3.270624 6.410767 7.978982 2.866359 7.793309 8.479483 5.208270 6.312320 2.488478 3.059627 0.000000 2.591219 6.171009 7.107350 4.029791 2.086710 6.108596 4.777922 2.166591 1.091951 5.075885 2.772870 6.247216 4.880827 2.631705 5.416402 7.496172 3.463738 6.803728 7.716639 6.028704 7.577812 3.062138 2.521520 1.760871 0.000000 4.346689 7.801502 8.979700 6.051692 4.123948 8.115480 6.687973 2.158464 2.779999 7.019504 1.096804 8.227110 6.888778 4.649685 7.193546 9.435771 2.162959 8.537917 9.553856 7.854470 9.130931 3.066060 2.503973 3.187622 2.546153 0.000000 5.099923 7.686171 8.935117 6.457491 4.631679 8.311452 6.799790 2.147064 3.481749 7.463181 1.095111 8.538972 7.110586 5.217331 7.765410 9.751958 2.155167 9.072217 9.973365 7.831569 8.917950 2.508221 2.422964 3.856221 3.739772 1.754337 0.000000 3.154863 3.304530 4.187623 2.464332 1.020515 3.805421 1.880169 3.049133 2.167113 3.882222 4.439010 4.504076 2.454526 2.016003 4.926648 5.890524 4.868416 6.204264 6.609827 3.069850 4.745957 2.944771 3.371743 2.362728 2.973249 4.875203 5.170851 0.000000 2.330941 7.532812 6.908728 2.928494 4.329983 4.404527 5.314192 5.623133 5.135716 2.160808 6.736766 3.409075 4.219864 3.010173 1.077430 3.929422 7.956187 2.160479 3.421659 6.517797 8.855810 6.197612 4.906497 6.076679 4.849000 6.480541 7.176826 4.966562 0.000000 6.241092 6.834259 4.879951 4.408032 6.720375 2.844052 5.257435 8.692893 8.130476 3.424491 10.178334 2.153969 4.127330 5.797658 3.934592 1.082694 11.104781 3.422371 2.172509 5.482295 7.532712 8.673068 8.203940 8.732555 8.394993 10.356576 10.600172 6.536290 5.012013 0.000000 5.544312 6.850121 8.520694 6.589354 4.252813 8.364644 6.390805 2.888671 2.888055 7.842833 2.189634 8.838683 7.020470 5.328563 8.374124 10.179194 1.093631 9.771096 10.583649 7.296334 8.006556 3.216697 3.892064 2.333691 3.098297 2.514698 3.077950 4.600509 7.864679 10.968601 0.000000 6.520778 8.161936 9.825733 7.783986 5.547983 9.608638 7.712775 3.514994 4.147850 8.963513 2.177958 10.011752 8.289622 6.482730 9.379638 11.318815 1.093964 10.757208 11.641351 8.616498 9.275145 3.782855 4.320119 3.887227 4.305714 2.522407 2.467336 5.953820 8.786431 12.137849 1.763670 0.000000 6.086698 6.595717 8.353094 6.868506 4.652293 8.446950 6.391550 2.808593 3.490547 8.153046 2.177404 9.031138 7.129900 5.745590 8.794086 10.376700 1.095268 10.164704 10.877403 7.150716 7.641458 2.589689 3.781266 3.101894 4.083935 3.077860 2.536752 4.803907 8.382598 11.097631 1.767645 1.768617 0.000000 4.786316 9.077056 7.891534 4.690530 6.604167 5.190704 6.906325 8.003906 7.558551 3.364603 9.151465 3.825916 5.622783 5.277178 2.140007 3.404844 10.403100 1.083546 2.150965 7.864994 10.237066 8.477364 7.222087 8.468272 7.311840 8.905501 9.506274 7.066405 2.473945 4.312520 10.329319 11.235228 10.783365 0.000000 6.289551 8.818600 7.122902 5.243940 7.540248 4.638392 6.902026 9.271812 8.772558 3.858769 10.616344 3.359612 5.605013 6.333652 3.417343 2.145287 11.752948 2.153459 1.083442 7.483265 9.719480 9.501512 8.582916 9.559534 8.765314 10.569421 10.982819 7.686349 4.305956 2.501926 11.655139 12.693885 11.945825 2.470060 0.000000 8.074670 2.092707 2.658645 6.210084 6.243807 5.210142 3.923381 7.899782 7.219501 7.125005 9.133794 6.581472 4.913651 6.848308 8.505897 7.539131 9.011315 9.260198 8.845403 2.683314 1.090998 7.278104 8.332699 6.860485 8.056462 9.809651 9.742214 5.242152 9.088032 7.410695 8.660736 10.036976 8.464642 10.329360 9.664938 0.000000 8.169354 2.024546 3.712315 6.625675 6.094730 6.085188 4.245413 7.242616 6.779404 7.752281 8.309908 7.448661 5.471034 6.956193 9.115252 8.559520 7.997291 10.038725 9.801476 3.248947 1.087921 6.476809 7.817572 6.288746 7.729640 9.108779 8.844344 5.087680 9.550195 8.571006 7.734055 8.957873 7.302881 11.085476 10.702454 1.787613 0.000000 8.048953 2.092874 2.657396 6.212449 6.263693 5.209524 3.925322 7.542352 7.199936 7.127189 8.793442 6.582559 4.914947 6.841729 8.510718 7.541467 8.768264 9.265787 8.849816 2.683418 1.090998 6.752732 7.888363 6.966057 8.159696 9.591942 9.220464 5.262281 9.093682 7.412354 8.633882 9.780997 8.097143 10.336194 9.669853 1.787607 1.787664 0.000000 5.467698 3.983795 2.068786 3.176574 4.948844 1.013735 2.721589 7.016649 6.397645 3.232739 8.541583 2.164989 2.067489 4.534919 4.508175 2.920506 9.186358 4.892120 4.266380 2.639881 4.693475 6.765125 6.826551 6.753576 6.940652 8.931690 9.041343 4.407407 5.391724 2.863719 9.004419 10.269962 9.000421 5.972695 5.054525 4.659021 5.715736 4.658096 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3196801 0.2138591 0.1309457 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= 570 RedAO= T EigKep= 1.37D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-07 NBFU= 568 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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.412384936220 -989.412384936 1 9.853024158469e+02 -5.634979576433e+03 1.996696797001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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 4.4435 279.03 0.5048 0.000 77 78 0.69137 -989.249090243 2 Singlet-A 4.8519 255.54 0.0196 0.000 76 78 0.51342 77 79 -0.45674 3 Singlet-A 5.1139 242.44 0.2185 0.000 74 78 0.11622 75 78 0.13198 76 78 0.43625 76 80 0.17838 77 79 0.44385 77 80 0.19413 4 Singlet-A 5.1906 238.86 0.0094 0.000 74 78 0.67240 74 80 0.12566 5 Singlet-A 5.4978 225.52 0.0176 0.000 75 78 0.67241 6 Singlet-A 5.5629 222.88 0.3010 0.000 76 79 -0.45024 77 79 -0.19155 77 80 0.48558 7 Singlet-A 5.6465 219.58 0.0008 0.000 77 81 0.68454 8 Singlet-A 5.8815 210.81 0.0032 0.000 73 78 0.61123 73 79 0.23279 73 88 -0.12834 75 79 0.12375 76 79 0.12153 9 Singlet-A 5.9871 207.08 0.3383 0.000 72 78 -0.18527 73 78 -0.18195 75 78 0.12667 75 79 0.12565 76 78 -0.11154 76 79 0.44750 77 80 0.39712 10 Singlet-A 6.0950 203.42 0.0100 0.000 77 82 0.15916 77 83 0.66627 77 85 0.10846 PT11764S Thu Mar 17 14:59:46 2022 -19.17164 -19.11723 -19.11026 -14.39981 -14.38085 -14.34190 -14.31637 -10.33216 -10.32664 -10.31980 -10.23441 -10.23228 -10.21682 -10.20071 -10.18762 -10.18675 -10.18178 -10.17994 -10.15994 -10.15927 -10.14947 -1.11787 -1.08732 -1.05307 -1.02446 -0.95130 -0.93484 -0.92434 -0.86265 -0.79402 -0.76763 -0.76292 -0.73591 -0.72385 -0.69413 -0.65764 -0.64671 -0.63243 -0.59747 -0.59304 -0.57219 -0.55700 -0.54803 -0.54363 -0.52605 -0.50858 -0.49298 -0.48773 -0.48345 -0.46816 -0.46087 -0.45471 -0.45261 -0.44547 -0.43982 -0.43359 -0.42202 -0.41455 -0.40597 -0.39093 -0.38159 -0.37310 -0.37139 -0.36723 -0.36496 -0.34488 -0.33907 -0.33215 -0.32829 -0.32442 -0.31650 -0.30702 -0.30101 -0.28482 -0.27300 -0.25376 -0.23312 -0.04845 -0.02338 -0.00476 0.00156 0.01459 0.01504 0.02465 0.02651 0.02961 0.03130 0.03504 0.04259 0.04587 0.04633 0.05201 0.05631 0.05816 0.06534 0.06891 0.07188 0.07271 0.07571 0.07726 0.08107 0.08225 0.09039 0.09286 0.09766 0.10393 0.10898 0.11372 0.11698 0.12161 0.12405 0.12659 0.12973 0.13243 0.13544 0.14024 0.14550 0.14656 0.15060 0.15362 0.15401 0.15811 0.16027 0.16525 0.16644 0.16895 0.17230 0.17850 0.17935 0.18184 0.18563 0.18912 0.19271 0.19777 0.19968 0.20155 0.20350 0.20490 0.20764 0.21102 0.21438 0.21978 0.22081 0.22599 0.22709 0.22892 0.23276 0.23517 0.23819 0.24570 0.24688 0.24883 0.25140 0.25332 0.25733 0.26042 0.26298 0.26390 0.26550 0.26982 0.27811 0.27893 0.28040 0.28483 0.28992 0.29178 0.29445 0.29842 0.30323 0.30384 0.30664 0.31112 0.31691 0.31810 0.32158 0.32591 0.33601 0.33641 0.34312 0.34489 0.35121 0.35286 0.35431 0.36218 0.36342 0.36456 0.37688 0.38636 0.39222 0.40264 0.40711 0.41635 0.42382 0.42779 0.43205 0.43976 0.44614 0.45176 0.45737 0.46058 0.47174 0.47447 0.47922 0.49118 0.50446 0.51129 0.51531 0.52447 0.52740 0.53764 0.53800 0.54138 0.54972 0.55121 0.55945 0.57059 0.57464 0.58075 0.58303 0.59480 0.59958 0.60635 0.61501 0.61744 0.62377 0.62607 0.63208 0.63834 0.64339 0.65154 0.66294 0.66737 0.67511 0.67622 0.68276 0.69064 0.69403 0.69760 0.70111 0.70665 0.71277 0.71627 0.71947 0.72550 0.72918 0.73444 0.73961 0.74176 0.74719 0.75681 0.76389 0.77033 0.77590 0.78088 0.79172 0.80334 0.82132 0.83035 0.83344 0.84626 0.85721 0.86046 0.86981 0.88406 0.89205 0.89785 0.90362 0.91378 0.91885 0.92327 0.92938 0.94298 0.94657 0.95830 0.97819 0.98703 0.99890 1.00231 1.00542 1.01319 1.01806 1.01997 1.02362 1.03800 1.05778 1.06160 1.07227 1.07981 1.08812 1.09384 1.09941 1.10208 1.11064 1.12003 1.12820 1.14105 1.14611 1.15310 1.15793 1.16039 1.17016 1.17817 1.19074 1.20350 1.20965 1.23340 1.24982 1.26098 1.27910 1.29334 1.30188 1.31425 1.32631 1.34163 1.35699 1.36944 1.38098 1.39474 1.40176 1.41173 1.43150 1.44639 1.45378 1.47107 1.48550 1.49357 1.50029 1.51342 1.52614 1.53054 1.54272 1.55040 1.55231 1.55428 1.56170 1.56335 1.56562 1.57939 1.59188 1.59992 1.60589 1.61250 1.61555 1.62651 1.63231 1.63805 1.65052 1.65160 1.66530 1.67751 1.68302 1.68541 1.70108 1.71042 1.71335 1.71986 1.72402 1.73472 1.73965 1.74723 1.74896 1.76982 1.77553 1.78307 1.80094 1.80852 1.81914 1.83460 1.84825 1.86511 1.86964 1.87621 1.87888 1.88638 1.88808 1.89450 1.90233 1.91744 1.92384 1.94007 1.96008 1.97890 1.99529 2.00016 2.00875 2.01516 2.02522 2.04440 2.05749 2.06331 2.10057 2.10349 2.11424 2.11721 2.12448 2.13147 2.15931 2.16986 2.17629 2.18653 2.19850 2.20776 2.21783 2.23021 2.25422 2.27523 2.28650 2.31136 2.32141 2.33213 2.34198 2.35946 2.38588 2.39671 2.40003 2.41994 2.42860 2.44158 2.45891 2.47609 2.47745 2.48915 2.50008 2.51891 2.52210 2.53678 2.53719 2.54110 2.54428 2.54590 2.56338 2.56903 2.59342 2.60463 2.61804 2.62846 2.63949 2.65688 2.67002 2.67471 2.69020 2.69764 2.71139 2.71577 2.72165 2.73163 2.73443 2.73888 2.75091 2.75681 2.77215 2.78223 2.79288 2.79638 2.81136 2.81732 2.82437 2.82940 2.84606 2.85247 2.85495 2.86294 2.87391 2.87696 2.88243 2.88900 2.90217 2.90781 2.91857 2.93877 2.94692 2.95056 2.96810 2.98355 2.99284 3.00260 3.02425 3.03799 3.04500 3.05235 3.07382 3.11802 3.12316 3.20775 3.20900 3.23950 3.26017 3.31253 3.32114 3.33880 3.34504 3.35996 3.38219 3.42209 3.44284 3.46569 3.48376 3.52920 3.54960 3.57214 3.60047 3.63087 3.63890 3.67269 3.71313 3.75123 3.78630 3.80584 3.81026 3.82316 3.83846 3.86349 3.87226 3.87674 3.89398 3.89588 3.91996 3.93602 3.96115 3.97003 4.03611 4.03961 4.06326 4.08934 4.11730 4.12535 4.21871 4.23025 4.35151 4.46330 4.70755 4.78304 4.83903 4.89227 4.95512 4.97295 5.03354 5.07302 5.09420 5.17598 5.25846 5.33034 5.34569 5.42918 5.70120 5.81561 5.88129 23.62041 23.81525 23.84954 23.87102 23.88355 23.91247 23.91837 23.94328 23.95089 23.96663 23.98326 24.06268 24.09776 24.18639 35.52446 35.64537 35.69878 35.72828 49.91849 50.00150 50.04219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.478521 -0.164003 -0.424320 -0.172976 -0.302919 -0.282737 -0.627125 -0.108136 -0.111063 1.059174 -0.279981 0.317830 0.393166 -0.015258 -0.535683 -0.632492 -0.523512 -0.482031 -0.238082 0.255456 -0.136244 0.155235 0.156503 0.177348 0.177379 0.147393 0.151358 0.435958 0.180628 0.167825 0.144826 0.147419 0.145089 0.170638 0.172020 0.176438 0.183162 0.176567 0.423670 -0.00000 1.1791 2.2621 0.4246 2.5860 -100.5925 -124.5928 -126.8468 -7.7593 1.7240 -1.0308 16.7515 -7.2488 -9.5027 -7.7593 1.7240 -1.0308 57.3229 107.5592 -2.1743 -9.5017 -21.5875 9.1014 -15.5123 18.2003 -0.0216 -1.8728 -6043.9405 -3508.4861 -267.3476 -22.7437 68.6243 -280.8359 -10.3136 -2.7626 6.6260 -1725.6587 -1191.7991 -732.4047 -6.2207 -11.7291 37.1834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR PAULAPLA 17-Mar-2022 0 Electronic spectrum benomyl CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4123849 RMSD=7.055e-09 PG=C01 [X(C14H18N4O3)] 0 -0.4886562104 -2.5208719835 0.2231537001 0 2.3933222775 3.0252919879 0.444259616 0 0.3003559795 3.7653739167 0.0125508469 0 -0.8279917325 -0.2503338342 0.1198917351 0 1.2866754426 -1.150451263 0.6278035318 0 -1.5601999006 1.8164533906 -0.1752143866 0 0.7904403686 1.4956090745 0.2754720106 0 2.7850380607 -2.6957725688 -0.6324367577 0 2.2716408402 -2.2280938563 0.7330468564 0 -2.2232178816 -0.3270021481 -0.1235628246 0 3.7554809191 -3.8799493541 -0.5364619353 0 -2.6675232247 0.9889762799 -0.3058384223 0 -0.4485610841 1.0930117872 0.0830286523 0 0.0116419056 -1.4014963183 0.321815665 0 -3.1210924817 -1.3887882768 -0.1906730697 0 -3.9951115771 1.3006857948 -0.5606462228 0 5.0691780976 -3.5539281548 0.1815441878 0 -4.4597972911 -1.081948405 -0.4469364319 0 -4.893284943 0.2366021608 -0.629924496 0 1.072733928 2.8268641938 0.2226875108 0 2.8471499706 4.3966306347 0.4231664802 0 3.2764456933 -1.8543775656 -1.1347790164 0 1.9238982821 -2.9780472445 -1.2464710071 0 3.0860704327 -1.8432396251 1.3463812669 0 1.8182380627 -3.0629312744 1.2714039439 0 3.2557576681 -4.7139479713 -0.0288176381 0 3.9781895102 -4.2261428729 -1.5512617767 0 1.5882547348 -0.1759529552 0.5985923486 0 -2.8006010373 -2.4079949058 -0.0515401104 0 -4.3089130746 2.3279882845 -0.6963117057 0 4.9073675154 -3.2978861452 1.2323952345 0 5.7528469812 -4.4074819471 0.1532777185 0 5.573183458 -2.7058944585 -0.2943015353 0 -5.1773578441 -1.8918181274 -0.5043026783 0 -5.9399274017 0.4352911141 -0.8271775815 0 2.347462377 4.9758218575 1.2010650883 0 3.9163350558 4.3477786617 0.6181762933 0 2.6614935432 4.845158357 -0.5538854997 0 -1.5254130906 2.827194174 -0.244863983 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF89 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1663.5916528190 39 39 39 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=131 Grimme-D3 -0.0356534820 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.254168 0.000000 6.339068 2.261549 0.000000 2.298076 4.605627 4.172601 0.000000 2.278946 4.323793 5.051406 2.353721 0.000000 4.485454 4.180356 2.700966 2.212425 4.189518 0.000000 4.215560 2.222082 2.336909 2.385759 2.715147 2.414864 0.000000 3.388171 5.834663 6.952415 4.427206 2.494256 6.280950 4.729736 0.000000 2.822224 5.262724 6.350333 3.727629 1.463744 5.645025 4.033521 1.531942 0.000000 2.818152 5.733476 4.809833 1.418381 3.682658 2.244251 3.544471 5.563511 4.954966 0.000000 4.520709 7.106310 8.407751 5.883292 3.860139 7.799741 6.192522 1.534029 2.557745 6.966976 0.000000 4.164892 5.506486 4.076526 2.258542 4.591789 1.388505 3.542896 6.588965 5.985329 1.400868 8.063164 0.000000 3.616822 3.455502 2.776214 1.396390 2.888071 1.351221 1.316907 5.032190 4.341862 2.282220 6.541260 2.255179 0.000000 1.230055 5.028305 5.184163 1.439074 1.335052 3.615650 3.000316 3.205850 2.441305 2.519424 4.571182 3.645029 2.547818 0.000000 2.895270 7.091968 6.189749 2.578922 4.489446 3.565137 4.882328 6.065125 5.535275 1.392147 7.322070 2.423376 3.657413 3.174402 0.000000 5.245367 6.692996 4.985407 3.591579 5.942875 2.518605 4.861954 7.870658 7.307401 2.445407 9.322620 1.387293 3.610466 4.912698 2.852027 0.000000 5.653181 7.107416 8.737414 6.759745 4.503685 8.539141 6.619233 2.572215 3.144552 7.980300 1.532195 8.985103 7.214513 5.498301 8.479794 10.309193 0.000000 4.276621 8.039210 6.809311 3.768672 5.846512 4.108799 5.893273 7.424721 6.929522 2.382604 8.679149 2.742423 4.593618 4.548281 1.397123 2.430187 9.864433 0.000000 5.266133 7.875615 6.311807 4.162444 6.457376 3.716470 5.891483 8.219214 7.698609 2.775484 9.578929 2.371732 4.582282 5.258087 2.444484 1.394198 10.690055 1.399990 0.000000 5.571016 1.353670 1.233501 3.618352 4.003614 2.848086 1.361880 5.844890 5.220196 4.574938 7.263249 4.200797 2.310863 4.360593 5.960769 5.350317 7.529128 6.807064 6.559709 0.000000 7.682412 1.444636 2.655796 5.932362 5.766028 5.141994 3.559184 7.170798 6.656892 6.951277 8.381392 6.523433 4.678814 6.455126 8.334734 7.574253 8.258764 9.174060 8.850377 2.377585 0.000000 4.057609 5.204272 6.461817 4.581873 2.749799 6.147268 4.403571 1.096255 2.153618 5.796700 2.165733 6.640977 4.903655 3.603570 6.483564 7.947301 2.799119 7.805077 8.448170 5.349120 6.456516 0.000000 2.861682 6.254519 7.049451 4.108560 2.694265 6.022771 4.859490 1.094659 2.145191 5.048518 2.161535 6.140295 4.895881 2.932876 5.393736 7.335706 3.501950 6.707162 7.562281 6.048132 7.617477 1.761957 0.000000 3.807820 4.999632 6.402801 4.400171 2.057701 6.107081 4.191023 2.175581 1.089765 5.713865 2.853313 6.622320 4.765632 3.270624 6.410767 7.978982 2.866359 7.793309 8.479483 5.208270 6.312320 2.488478 3.059627 0.000000 2.591219 6.171009 7.107350 4.029791 2.086710 6.108596 4.777922 2.166591 1.091951 5.075885 2.772870 6.247216 4.880827 2.631705 5.416402 7.496172 3.463738 6.803728 7.716639 6.028704 7.577812 3.062138 2.521520 1.760871 0.000000 4.346689 7.801502 8.979700 6.051692 4.123948 8.115480 6.687973 2.158464 2.779999 7.019504 1.096804 8.227110 6.888778 4.649685 7.193546 9.435771 2.162959 8.537917 9.553856 7.854470 9.130931 3.066060 2.503973 3.187622 2.546153 0.000000 5.099923 7.686171 8.935117 6.457491 4.631679 8.311452 6.799790 2.147064 3.481749 7.463181 1.095111 8.538972 7.110586 5.217331 7.765410 9.751958 2.155167 9.072217 9.973365 7.831569 8.917950 2.508221 2.422964 3.856221 3.739772 1.754337 0.000000 3.154863 3.304530 4.187623 2.464332 1.020515 3.805421 1.880169 3.049133 2.167113 3.882222 4.439010 4.504076 2.454526 2.016003 4.926648 5.890524 4.868416 6.204264 6.609827 3.069850 4.745957 2.944771 3.371743 2.362728 2.973249 4.875203 5.170851 0.000000 2.330941 7.532812 6.908728 2.928494 4.329983 4.404527 5.314192 5.623133 5.135716 2.160808 6.736766 3.409075 4.219864 3.010173 1.077430 3.929422 7.956187 2.160479 3.421659 6.517797 8.855810 6.197612 4.906497 6.076679 4.849000 6.480541 7.176826 4.966562 0.000000 6.241092 6.834259 4.879951 4.408032 6.720375 2.844052 5.257435 8.692893 8.130476 3.424491 10.178334 2.153969 4.127330 5.797658 3.934592 1.082694 11.104781 3.422371 2.172509 5.482295 7.532712 8.673068 8.203940 8.732555 8.394993 10.356576 10.600172 6.536290 5.012013 0.000000 5.544312 6.850121 8.520694 6.589354 4.252813 8.364644 6.390805 2.888671 2.888055 7.842833 2.189634 8.838683 7.020470 5.328563 8.374124 10.179194 1.093631 9.771096 10.583649 7.296334 8.006556 3.216697 3.892064 2.333691 3.098297 2.514698 3.077950 4.600509 7.864679 10.968601 0.000000 6.520778 8.161936 9.825733 7.783986 5.547983 9.608638 7.712775 3.514994 4.147850 8.963513 2.177958 10.011752 8.289622 6.482730 9.379638 11.318815 1.093964 10.757208 11.641351 8.616498 9.275145 3.782855 4.320119 3.887227 4.305714 2.522407 2.467336 5.953820 8.786431 12.137849 1.763670 0.000000 6.086698 6.595717 8.353094 6.868506 4.652293 8.446950 6.391550 2.808593 3.490547 8.153046 2.177404 9.031138 7.129900 5.745590 8.794086 10.376700 1.095268 10.164704 10.877403 7.150716 7.641458 2.589689 3.781266 3.101894 4.083935 3.077860 2.536752 4.803907 8.382598 11.097631 1.767645 1.768617 0.000000 4.786316 9.077056 7.891534 4.690530 6.604167 5.190704 6.906325 8.003906 7.558551 3.364603 9.151465 3.825916 5.622783 5.277178 2.140007 3.404844 10.403100 1.083546 2.150965 7.864994 10.237066 8.477364 7.222087 8.468272 7.311840 8.905501 9.506274 7.066405 2.473945 4.312520 10.329319 11.235228 10.783365 0.000000 6.289551 8.818600 7.122902 5.243940 7.540248 4.638392 6.902026 9.271812 8.772558 3.858769 10.616344 3.359612 5.605013 6.333652 3.417343 2.145287 11.752948 2.153459 1.083442 7.483265 9.719480 9.501512 8.582916 9.559534 8.765314 10.569421 10.982819 7.686349 4.305956 2.501926 11.655139 12.693885 11.945825 2.470060 0.000000 8.074670 2.092707 2.658645 6.210084 6.243807 5.210142 3.923381 7.899782 7.219501 7.125005 9.133794 6.581472 4.913651 6.848308 8.505897 7.539131 9.011315 9.260198 8.845403 2.683314 1.090998 7.278104 8.332699 6.860485 8.056462 9.809651 9.742214 5.242152 9.088032 7.410695 8.660736 10.036976 8.464642 10.329360 9.664938 0.000000 8.169354 2.024546 3.712315 6.625675 6.094730 6.085188 4.245413 7.242616 6.779404 7.752281 8.309908 7.448661 5.471034 6.956193 9.115252 8.559520 7.997291 10.038725 9.801476 3.248947 1.087921 6.476809 7.817572 6.288746 7.729640 9.108779 8.844344 5.087680 9.550195 8.571006 7.734055 8.957873 7.302881 11.085476 10.702454 1.787613 0.000000 8.048953 2.092874 2.657396 6.212449 6.263693 5.209524 3.925322 7.542352 7.199936 7.127189 8.793442 6.582559 4.914947 6.841729 8.510718 7.541467 8.768264 9.265787 8.849816 2.683418 1.090998 6.752732 7.888363 6.966057 8.159696 9.591942 9.220464 5.262281 9.093682 7.412354 8.633882 9.780997 8.097143 10.336194 9.669853 1.787607 1.787664 0.000000 5.467698 3.983795 2.068786 3.176574 4.948844 1.013735 2.721589 7.016649 6.397645 3.232739 8.541583 2.164989 2.067489 4.534919 4.508175 2.920506 9.186358 4.892120 4.266380 2.639881 4.693475 6.765125 6.826551 6.753576 6.940652 8.931690 9.041343 4.407407 5.391724 2.863719 9.004419 10.269962 9.000421 5.972695 5.054525 4.659021 5.715736 4.658096 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3196801 0.2138591 0.1309457 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= 981 RedAO= T EigKep= 1.01D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.84D-07 NBFU= 978 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= 1081 1081 1081 1081 1081 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.417634933781 -989.480477919866 -0.062842986084 -989.480528144053 -0.000050224187 -989.480781012031 -0.000252867978 -989.480802631015 -0.000021618984 -989.480806511502 -0.000003880486 -989.480806757359 -0.000000245857 -989.480806774238 -0.000000016879 -989.480806777004 -0.000000002766 -989.480806777072 -0.000000000068 -989.480806777101 -0.000000000029 -989.480806777 11 9.850038760398e+02 -5.635075074361e+03 1.997022412895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 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. PT10089.700S Thu Mar 17 15:20:50 2022 -19.17071 -19.11491 -19.10871 -14.39764 -14.37852 -14.34032 -14.31397 -10.32794 -10.32299 -10.31660 -10.23201 -10.22993 -10.21471 -10.19910 -10.18585 -10.18493 -10.18014 -10.17823 -10.15888 -10.15834 -10.14839 -1.11357 -1.08328 -1.04897 -1.02030 -0.94831 -0.93123 -0.92144 -0.86012 -0.79297 -0.76514 -0.76063 -0.73364 -0.72181 -0.69182 -0.65562 -0.64468 -0.63021 -0.59535 -0.59095 -0.57150 -0.55458 -0.54549 -0.54121 -0.52355 -0.50751 -0.49080 -0.48634 -0.48212 -0.46633 -0.45953 -0.45340 -0.45060 -0.44414 -0.43866 -0.43191 -0.42115 -0.41341 -0.40539 -0.39035 -0.38006 -0.37225 -0.37015 -0.36594 -0.36422 -0.34416 -0.33789 -0.33116 -0.32800 -0.32421 -0.31556 -0.30635 -0.29972 -0.28322 -0.27256 -0.25314 -0.23221 -0.04708 -0.02345 -0.00460 0.00021 0.01336 0.01354 0.02339 0.02488 0.02823 0.02995 0.03587 0.04121 0.04467 0.04516 0.05081 0.05477 0.05652 0.06415 0.06756 0.07027 0.07129 0.07507 0.07626 0.08004 0.08080 0.08889 0.09112 0.09569 0.10199 0.10723 0.11133 0.11494 0.11993 0.12158 0.12476 0.12709 0.13157 0.13481 0.13752 0.14223 0.14378 0.14749 0.15050 0.15109 0.15368 0.15864 0.16167 0.16276 0.16601 0.16950 0.17398 0.17559 0.17887 0.18214 0.18567 0.18716 0.19275 0.19530 0.19676 0.19952 0.20169 0.20403 0.20681 0.20888 0.21132 0.21599 0.22085 0.22129 0.22278 0.22672 0.23168 0.23243 0.23821 0.23949 0.24322 0.24418 0.24699 0.24917 0.25219 0.25552 0.25599 0.25885 0.26146 0.27044 0.27142 0.27264 0.27827 0.28055 0.28500 0.28662 0.29058 0.29252 0.29486 0.29839 0.30265 0.30416 0.30734 0.31028 0.31417 0.32171 0.32345 0.32544 0.32671 0.33241 0.33476 0.33645 0.34085 0.34698 0.34843 0.34937 0.35190 0.35856 0.36086 0.36552 0.37234 0.37471 0.37815 0.38137 0.38786 0.39780 0.40193 0.40264 0.40572 0.40902 0.41705 0.42012 0.42410 0.42819 0.43067 0.43482 0.44007 0.44373 0.44690 0.44800 0.45058 0.45387 0.45813 0.46310 0.46970 0.47648 0.48450 0.48814 0.49328 0.49899 0.50188 0.50656 0.51085 0.51558 0.52094 0.52745 0.52906 0.53328 0.53789 0.54058 0.54306 0.54977 0.55555 0.55990 0.56349 0.56809 0.57197 0.57657 0.57979 0.58292 0.58656 0.59012 0.59213 0.59783 0.60126 0.60441 0.60572 0.60963 0.61512 0.62284 0.62448 0.62831 0.63115 0.63601 0.63797 0.64122 0.64263 0.64807 0.65484 0.65747 0.66006 0.66214 0.66420 0.66599 0.67084 0.67470 0.68151 0.68679 0.69253 0.69753 0.69950 0.70410 0.70703 0.71581 0.71900 0.72368 0.72664 0.73161 0.73184 0.73710 0.73911 0.74416 0.74741 0.75080 0.75722 0.76146 0.76796 0.77328 0.77809 0.78866 0.79174 0.79517 0.80104 0.80892 0.81049 0.81336 0.82160 0.82601 0.83204 0.84115 0.84704 0.85510 0.85656 0.85747 0.86883 0.87606 0.87786 0.88171 0.88946 0.89508 0.89979 0.91345 0.91697 0.92333 0.93090 0.93755 0.94235 0.95689 0.96288 0.96575 0.97236 0.97946 0.98127 0.98857 0.99343 1.00012 1.00231 1.00943 1.01531 1.02267 1.02582 1.02786 1.03473 1.04281 1.04300 1.05144 1.05619 1.06124 1.07189 1.07668 1.08228 1.08391 1.08564 1.09840 1.10382 1.10552 1.10818 1.10967 1.11572 1.11964 1.12736 1.13496 1.13789 1.14350 1.14820 1.15205 1.15650 1.16087 1.16509 1.16952 1.17839 1.18264 1.18670 1.18835 1.19171 1.20162 1.20665 1.20762 1.21112 1.21972 1.22591 1.22865 1.23131 1.23573 1.24139 1.24292 1.24402 1.25232 1.25853 1.26239 1.26655 1.27441 1.27616 1.28354 1.28751 1.29699 1.29986 1.30360 1.30821 1.31211 1.32146 1.32536 1.33418 1.33491 1.34260 1.34473 1.34783 1.35601 1.35710 1.37037 1.37376 1.37757 1.37997 1.38377 1.38907 1.39544 1.40473 1.40716 1.41171 1.42000 1.42850 1.43137 1.43775 1.44011 1.44439 1.45045 1.45544 1.45758 1.46807 1.47097 1.48041 1.48089 1.48881 1.49360 1.49481 1.50071 1.50292 1.51442 1.52458 1.53010 1.53876 1.54249 1.55166 1.55973 1.56594 1.57610 1.57768 1.59101 1.60398 1.60685 1.61369 1.62381 1.63079 1.63369 1.63810 1.66020 1.66665 1.67137 1.67928 1.68817 1.69464 1.71228 1.71377 1.73064 1.73975 1.74423 1.76362 1.76624 1.78631 1.79086 1.79802 1.80161 1.81586 1.83363 1.84064 1.85445 1.86202 1.87328 1.87505 1.88798 1.89359 1.89919 1.90896 1.91666 1.93175 1.93820 1.95214 1.95593 1.95752 1.96275 1.97703 1.98483 1.99095 2.00073 2.00724 2.01481 2.01696 2.01901 2.02514 2.03171 2.03570 2.04571 2.05463 2.06074 2.07955 2.08826 2.09697 2.09804 2.11883 2.12539 2.13070 2.13316 2.14055 2.16110 2.16495 2.17874 2.20350 2.20835 2.22100 2.23180 2.26419 2.27684 2.30352 2.30655 2.31106 2.32782 2.33159 2.33729 2.34623 2.36450 2.37866 2.39199 2.40143 2.41687 2.41744 2.42403 2.42976 2.44842 2.46278 2.48127 2.49034 2.51463 2.53655 2.54576 2.54753 2.57913 2.59244 2.59739 2.60291 2.61367 2.62423 2.64787 2.69389 2.71104 2.71367 2.72069 2.72909 2.73157 2.74029 2.74866 2.76416 2.77149 2.78204 2.78552 2.79278 2.80246 2.80907 2.81690 2.82831 2.83516 2.83950 2.84995 2.85507 2.86404 2.86542 2.87170 2.87621 2.89413 2.89648 2.89939 2.90253 2.91243 2.91926 2.92496 2.92613 2.92859 2.93905 2.95757 2.96085 2.96849 2.97558 2.97701 2.98539 2.99430 3.01119 3.02448 3.03022 3.04126 3.04834 3.05433 3.06349 3.07948 3.08521 3.08941 3.09524 3.09989 3.11557 3.13135 3.14643 3.15242 3.16484 3.18061 3.19721 3.20168 3.21023 3.21210 3.22200 3.23044 3.24174 3.24625 3.24940 3.25113 3.25915 3.26740 3.27665 3.28116 3.30320 3.30514 3.31189 3.31279 3.31859 3.32906 3.33781 3.34244 3.34738 3.35686 3.36979 3.37213 3.37640 3.38884 3.39806 3.42309 3.43600 3.44114 3.44884 3.46430 3.47474 3.47703 3.48607 3.50707 3.51778 3.52989 3.53266 3.54244 3.56899 3.57376 3.57597 3.59085 3.59965 3.60468 3.61408 3.61749 3.62739 3.62997 3.64140 3.65095 3.65397 3.66451 3.67543 3.68301 3.69159 3.70850 3.71568 3.71723 3.73007 3.73511 3.75369 3.76865 3.78486 3.79346 3.80493 3.80549 3.80915 3.83097 3.83824 3.84908 3.85810 3.86871 3.87170 3.87999 3.88420 3.89285 3.90325 3.90977 3.91482 3.94025 3.94478 3.96233 3.99112 4.00038 4.01397 4.02275 4.03637 4.04485 4.05772 4.07836 4.09772 4.10982 4.11433 4.11555 4.12653 4.13507 4.15738 4.16448 4.17768 4.19426 4.19645 4.21247 4.22490 4.23042 4.25203 4.25649 4.27261 4.27738 4.28460 4.29051 4.29314 4.29828 4.30015 4.32207 4.32414 4.32786 4.33919 4.34461 4.35882 4.36219 4.37974 4.38201 4.38699 4.39363 4.41653 4.42006 4.42299 4.43246 4.44274 4.44668 4.46716 4.46873 4.47503 4.47708 4.48608 4.49645 4.51123 4.52013 4.52743 4.53644 4.55693 4.56251 4.57149 4.58064 4.58332 4.60271 4.61241 4.61749 4.62327 4.63376 4.63923 4.65839 4.67030 4.69247 4.71002 4.71527 4.72346 4.72896 4.75651 4.76077 4.77457 4.78593 4.79551 4.81974 4.83126 4.84775 4.85748 4.87073 4.88790 4.89182 4.96157 4.97945 4.98936 5.00167 5.02860 5.06479 5.07672 5.07883 5.09418 5.10923 5.13420 5.13952 5.14552 5.16041 5.16373 5.20388 5.21525 5.23977 5.27062 5.28273 5.30854 5.32769 5.34836 5.35723 5.37586 5.40062 5.45651 5.46175 5.47158 5.52464 5.53665 5.56889 5.57981 5.58552 5.58929 5.63015 5.65059 5.66170 5.66992 5.67647 5.71299 5.72568 5.73991 5.75456 5.78832 5.80917 5.81573 5.82506 5.83213 5.83842 5.86017 5.91963 5.94069 5.97341 5.98140 5.98203 6.03107 6.08356 6.12426 6.16297 6.27071 6.28707 6.30322 6.30969 6.35993 6.41891 6.50257 6.57296 6.66913 6.71147 6.80318 6.93934 6.99729 7.07624 7.08773 7.10640 7.12179 7.15960 7.16604 7.19484 7.21618 7.22011 7.24683 7.25955 7.27727 7.27810 7.28870 7.31167 7.31714 7.33474 7.35641 7.36130 7.36626 7.36840 7.38503 7.38845 7.40292 7.42602 7.42999 7.47583 7.47857 7.48949 7.50832 7.52879 7.55878 7.57631 7.59731 7.63337 7.64734 7.65596 7.70986 7.72842 7.75553 7.76783 7.85097 7.90308 7.92941 7.94211 7.94911 7.95584 7.96049 7.97445 8.00107 8.00892 8.03392 8.04799 8.08337 8.16061 8.18817 8.20144 8.22886 8.24455 8.25830 8.27874 8.30226 8.35684 8.38459 8.38726 8.40649 8.51024 8.53868 8.56915 8.64234 8.67327 9.37812 10.36722 10.38250 10.41678 10.46539 10.52649 10.59207 10.62529 10.67348 10.73819 10.78153 10.86603 10.96511 11.06287 11.16988 11.19895 11.34476 11.36217 11.52363 11.54140 11.88020 14.36956 14.40391 14.40879 14.45696 14.51584 14.51740 14.53408 14.65204 14.66850 14.78733 14.88400 14.98175 15.06525 15.10782 15.19853 24.11197 24.25473 24.30524 24.38305 24.48376 24.53634 24.93997 25.03332 25.12987 25.18346 25.25537 25.39719 25.42819 25.80666 36.07461 36.19966 36.25013 36.38013 50.21344 50.45762 50.46890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.849489 -0.560865 -0.779578 -1.030617 -0.757678 -1.003654 -1.092346 -0.170984 0.145497 0.313893 -0.241047 0.159911 1.522068 0.996957 0.100414 0.161870 -0.532120 -0.493175 -0.240194 1.140333 -0.013444 0.152260 0.145126 0.156500 0.165120 0.152710 0.136976 0.363877 0.190605 0.172208 0.163808 0.144882 0.155555 0.156881 0.157871 0.164400 0.159696 0.164436 0.321337 -0.00000 0.9978 2.2289 0.3948 2.4738 -100.8225 -125.0166 -126.3308 -7.7709 1.6692 -1.0939 16.5674 -7.6266 -8.9408 -7.7709 1.6692 -1.0939 55.6782 104.1837 -2.3604 -11.4311 -19.7784 9.0001 -15.2516 18.0341 -0.2748 -1.7500 -6061.4921 -3534.0691 -266.0936 -17.6585 65.5943 -277.0434 -11.2779 -2.4752 6.6042 -1725.5788 -1188.7864 -731.1503 -5.9641 -11.2680 36.6731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4808068 RMSD=3.524e-09 Dipole=0.0521491,0.9660855,-0.1058473 Quadrupole=12.9871086,-6.6917133,-6.2953953,-3.8453291,2.8748271,-0.1427953 PG=C01 [X(C14H18N4O3)] 0 -0.4886562104 -2.5208719835 0.2231537001 0 2.3933222775 3.0252919879 0.444259616 0 0.3003559795 3.7653739167 0.0125508469 0 -0.8279917325 -0.2503338342 0.1198917351 0 1.2866754426 -1.150451263 0.6278035318 0 -1.5601999006 1.8164533906 -0.1752143866 0 0.7904403686 1.4956090745 0.2754720106 0 2.7850380607 -2.6957725688 -0.6324367577 0 2.2716408402 -2.2280938563 0.7330468564 0 -2.2232178816 -0.3270021481 -0.1235628246 0 3.7554809191 -3.8799493541 -0.5364619353 0 -2.6675232247 0.9889762799 -0.3058384223 0 -0.4485610841 1.0930117872 0.0830286523 0 0.0116419056 -1.4014963183 0.321815665 0 -3.1210924817 -1.3887882768 -0.1906730697 0 -3.9951115771 1.3006857948 -0.5606462228 0 5.0691780976 -3.5539281548 0.1815441878 0 -4.4597972911 -1.081948405 -0.4469364319 0 -4.893284943 0.2366021608 -0.629924496 0 1.072733928 2.8268641938 0.2226875108 0 2.8471499706 4.3966306347 0.4231664802 0 3.2764456933 -1.8543775656 -1.1347790164 0 1.9238982821 -2.9780472445 -1.2464710071 0 3.0860704327 -1.8432396251 1.3463812669 0 1.8182380627 -3.0629312744 1.2714039439 0 3.2557576681 -4.7139479713 -0.0288176381 0 3.9781895102 -4.2261428729 -1.5512617767 0 1.5882547348 -0.1759529552 0.5985923486 0 -2.8006010373 -2.4079949058 -0.0515401104 0 -4.3089130746 2.3279882845 -0.6963117057 0 4.9073675154 -3.2978861452 1.2323952345 0 5.7528469812 -4.4074819471 0.1532777185 0 5.573183458 -2.7058944585 -0.2943015353 0 -5.1773578441 -1.8918181274 -0.5043026783 0 -5.9399274017 0.4352911141 -0.8271775815 0 2.347462377 4.9758218575 1.2010650883 0 3.9163350558 4.3477786617 0.6181762933 0 2.6614935432 4.845158357 -0.5538854997 0 -1.5254130906 2.827194174 -0.244863983