Gaussian 16 GINC-CIBELES19 PAULAPLA Optimization fenbuconazole CONF8 water EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512734/Gau-7804.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512734/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF8/opt-b3 #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 fenbuconazole CONF8 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 40 41 35 14 14 14 14 12 12 12 12 12 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 34.9688527 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 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 3 2 2 2 2 0 0 0 0 0 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 -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 -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 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7351 1.3376 1.44 1.3349 1.3069 1.3094 1.3464 1.1517 1.5459 1.5539 1.5269 1.4636 1.5313 1.0899 1.0916 1.0886 1.0888 1.392 1.3901 1.5024 1.093 1.092 1.3902 1.392 1.3853 1.0821 1.3882 1.0828 1.386 1.0832 1.3859 1.0838 1.3878 1.0818 1.3856 1.082 1.0785 1.0819 1.3842 1.0813 1.3853 1.0816 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.7718 109.617 127.5622 102.2728 101.9775 111.1805 114.2297 107.3047 106.0059 107.4094 110.5437 116.4621 108.0638 108.3194 107.548 110.1005 105.8154 114.9535 108.5797 107.5844 108.679 109.1199 107.6961 119.2315 121.9169 118.7978 114.6676 109.9801 106.446 110.1794 109.309 105.822 121.3026 120.3567 118.2929 120.5839 120.7259 118.6817 120.5979 120.7928 118.6037 121.327 119.8406 118.8218 121.3095 119.8198 118.8644 120.3084 119.4701 120.2202 120.2584 119.4543 120.2857 110.5834 122.9751 126.4271 119.4214 120.2322 120.346 119.0006 120.2222 120.7749 118.9522 120.3336 120.7128 115.5482 121.4244 123.0264 119.3898 119.5251 121.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 4 4 -1 -2 177.5549 estimate D2E/DX2|estimate D2E/DX2 178.7618 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -177.8825 -0.2519 85.5378 -36.4054 -152.6964 -91.6463 146.4105 30.1195 0.3604 179.0619 177.847 -3.4515 0.0723 -179.5674 -0.2895 -178.9356 0.1337 179.767 175.4013 54.2971 -59.9052 -64.6872 174.2086 60.0063 58.2199 -62.8843 -177.0866 -64.5063 57.3831 174.5642 170.8111 -67.2995 49.8816 52.6113 174.5007 -68.3183 -46.5807 136.1193 76.1906 -101.1094 -167.7116 14.9883 69.6196 -55.1927 -169.3857 -169.0032 66.1845 -48.0085 -54.162 -178.9744 66.8327 -179.3875 1.6831 -2.0026 179.068 179.0055 -1.8663 1.6941 -179.1776 -102.3753 75.0686 22.332 -160.2241 138.2168 -44.3393 175.6052 -3.1966 -1.89 179.3082 -175.928 3.1504 1.5917 -179.3299 0.8428 -178.7409 179.7937 0.2101 -0.2236 179.3069 -179.3707 0.1599 0.6607 -178.7992 179.4744 0.0145 -0.073 179.4804 -179.1601 0.3934 0.6546 -179.573 -179.7649 0.0075 -0.9619 179.266 179.5114 -0.2607 -178.9802 0.9256 0.4766 -179.6176 178.6924 -1.2132 -0.8593 179.235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2128.0067557170 41 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= 638 RedAO= T EigKep= 1.04D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 8.65D-07 NBFU= 635 Berny optimization. local minimum Step number 21 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00370 0.00563 0.00785 0.00910 0.01288 0.01597 0.01727 0.01808 0.01978 0.02205 0.02234 0.02237 0.02247 0.02257 0.02262 0.02266 0.02267 0.02270 0.02272 0.02278 0.02287 0.02289 0.02328 0.02455 0.02617 0.02662 0.02812 0.02828 0.04171 0.04460 0.04525 0.04874 0.05371 0.05477 0.05823 0.07740 0.07833 0.08293 0.08786 0.09627 0.09889 0.10165 0.12864 0.13111 0.13503 0.15841 0.15932 0.15972 0.15990 0.15992 0.16000 0.16002 0.16005 0.16009 0.16013 0.16087 0.19328 0.20478 0.21324 0.21975 0.22011 0.22071 0.22278 0.23334 0.23513 0.23780 0.23896 0.24375 0.24953 0.25231 0.25368 0.27824 0.28113 0.29180 0.29943 0.30807 0.31955 0.32308 0.34531 0.34608 0.34741 0.34942 0.35029 0.35123 0.35548 0.35642 0.35724 0.35753 0.35767 0.35796 0.35810 0.35853 0.35931 0.36184 0.36202 0.37001 0.40727 0.43121 0.43289 0.43348 0.43485 0.47079 0.47418 0.47485 0.47782 0.47873 0.47961 0.48080 0.48911 0.49530 0.50641 0.54689 0.60803 0.63473 0.67186 1.33363 -6.92413698e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A69 A70 A71 A72 A73 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34633 2.57756 2.74971 2.54255 2.49541 2.50576 2.57549 2.18217 2.94818 2.96330 2.90827 2.77511 2.91449 2.06168 2.06294 2.05574 2.05855 2.64519 2.63837 2.85676 2.06662 2.06725 2.63982 2.64476 2.63024 2.04623 2.63695 2.04727 2.63377 2.04821 2.63124 2.05026 2.63709 2.04843 2.63136 2.04867 2.03739 2.04854 2.62577 2.04580 2.62866 2.04607 2.03877 2.13555 1.90961 2.23647 1.79084 1.79178 1.93135 1.98841 1.87137 1.85721 1.88165 1.93182 2.03200 1.87302 1.88067 1.88548 1.92352 1.86151 2.00578 1.88031 1.87991 1.89057 1.90378 1.90143 2.07728 2.13165 2.07413 2.00409 1.91758 1.85984 1.91716 1.89882 1.86005 2.11890 2.09781 2.06587 2.10424 2.09905 2.07958 2.10485 2.10157 2.07659 2.11735 2.08728 2.07805 2.11767 2.08780 2.07751 2.09948 2.08594 2.09771 2.09876 2.08548 2.09889 1.92724 2.14254 2.21331 2.08455 2.09840 2.10023 2.07211 2.10565 2.10529 2.07118 2.10775 2.10421 2.00528 2.12460 2.15328 2.08065 2.08080 2.12171 3.10294 3.11411 -3.09145 -0.00537 1.56963 -0.53928 -2.58799 -1.50538 2.66889 0.62019 0.00647 3.13463 3.08844 -0.06659 0.00270 -3.13181 -0.00446 -3.13194 0.00100 3.13538 3.11965 1.00553 -0.99331 -1.07190 3.09717 1.09833 1.07186 -1.04225 -3.04109 -1.02812 1.07516 -3.14069 3.08638 -1.09353 0.97381 1.01334 3.11662 -1.09923 -0.89889 2.25933 1.23409 -1.89088 -3.00925 0.14896 1.31865 -0.85246 -2.86098 -2.85704 1.25503 -0.75349 -0.82949 -3.00060 1.27406 3.12957 0.01508 -0.02809 3.14061 -3.13518 -0.01385 0.02301 -3.13885 -1.89377 1.20964 0.27756 -2.90222 2.30746 -0.87231 3.07524 -0.03181 -0.02885 -3.13590 -3.07815 0.04169 0.02641 -3.13694 0.01323 -3.11762 3.12802 -0.00283 -0.00304 3.12797 -3.12465 0.00636 0.00772 -3.11641 3.11495 -0.00918 -0.00291 3.12856 -3.12287 0.00860 0.00711 -3.13132 3.13789 -0.00054 -0.01218 3.12625 3.14008 -0.00468 -3.11871 0.01694 0.00542 3.14107 3.11636 -0.01929 -0.01513 3.13241 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00002 0.00000 0.00000 0.00006 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00008 -0.00001 0.00000 0.00002 0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00006 -0.00005 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00001 -0.00001 0.00000 -0.00007 -0.00010 -0.00007 -0.00009 -0.00012 -0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00012 0.00015 0.00014 0.00013 0.00016 0.00015 0.00008 0.00011 0.00010 0.00010 0.00011 0.00010 0.00012 0.00013 0.00012 0.00012 0.00013 0.00012 -0.00019 -0.00024 -0.00014 -0.00019 -0.00013 -0.00018 0.00015 0.00019 0.00019 0.00009 0.00014 0.00013 0.00015 0.00020 0.00019 -0.00003 -0.00002 0.00001 0.00003 0.00003 0.00005 -0.00002 -0.00000 -0.00028 -0.00024 -0.00030 -0.00026 -0.00036 -0.00032 0.00006 0.00009 0.00002 0.00005 -0.00007 -0.00008 -0.00003 -0.00004 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00004 0.00005 0.00004 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00007 0.00003 0.00003 0.00002 -0.00007 0.00005 0.00005 0.00002 -0.00000 0.00001 -0.00008 -0.00001 -0.00007 0.00007 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00000 -0.00006 0.00007 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -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 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00014 -0.00003 -0.00004 -0.00006 -0.00009 -0.00009 -0.00015 -0.00006 -0.00006 -0.00013 0.00011 0.00008 0.00009 0.00006 -0.00001 0.00004 -0.00010 -0.00008 0.00007 0.00002 -0.00005 -0.00012 -0.00012 -0.00006 -0.00013 -0.00013 0.00005 -0.00002 -0.00002 -0.00001 0.00003 0.00006 -0.00001 0.00002 0.00005 -0.00004 -0.00000 0.00002 0.00017 0.00012 0.00011 0.00006 0.00007 0.00002 0.00012 0.00005 0.00005 0.00019 0.00012 0.00013 0.00015 0.00008 0.00008 -0.00001 -0.00001 0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00004 -0.00007 -0.00009 -0.00004 -0.00006 0.00003 0.00000 -0.00002 -0.00007 0.00001 -0.00005 0.00004 0.00006 0.00001 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00002 0.00003 -0.00000 0.00002 -0.00003 -0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00005 0.00001 0.00003 -0.00001 -0.00003 -0.00003 -0.00005 0.00006 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00005 0.00004 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00005 0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00007 -0.00002 -0.00005 -0.00006 -0.00016 -0.00019 -0.00022 -0.00016 -0.00018 -0.00022 0.00010 0.00008 0.00010 0.00007 0.00000 0.00004 -0.00009 -0.00007 0.00006 0.00002 0.00007 0.00004 0.00003 0.00007 0.00003 0.00002 0.00012 0.00009 0.00008 0.00010 0.00014 0.00016 0.00010 0.00015 0.00017 0.00008 0.00013 0.00015 -0.00002 -0.00012 -0.00003 -0.00013 -0.00007 -0.00017 0.00027 0.00024 0.00024 0.00029 0.00027 0.00026 0.00030 0.00028 0.00027 -0.00005 -0.00003 0.00005 0.00006 0.00005 0.00005 -0.00005 -0.00004 -0.00035 -0.00033 -0.00033 -0.00031 -0.00034 -0.00032 0.00005 0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 3.34639 2.57758 2.74971 2.54255 2.49542 2.50576 2.57550 2.18217 2.94819 2.96328 2.90828 2.77511 2.91447 2.06169 2.06294 2.05575 2.05855 2.64519 2.63838 2.85678 2.06662 2.06726 2.63983 2.64476 2.63025 2.04623 2.63695 2.04727 2.63379 2.04821 2.63124 2.05026 2.63709 2.04843 2.63137 2.04867 2.03740 2.04855 2.62577 2.04580 2.62866 2.04607 2.03877 2.13555 1.90961 2.23646 1.79083 1.79177 1.93134 1.98841 1.87139 1.85722 1.88160 1.93186 2.03198 1.87304 1.88068 1.88551 1.92350 1.86151 2.00573 1.88036 1.87989 1.89058 1.90377 1.90144 2.07726 2.13166 2.07415 2.00408 1.91759 1.85984 1.91718 1.89880 1.86005 2.11889 2.09780 2.06588 2.10424 2.09903 2.07960 2.10484 2.10158 2.07660 2.11735 2.08728 2.07805 2.11767 2.08780 2.07751 2.09948 2.08595 2.09771 2.09876 2.08548 2.09889 1.92725 2.14253 2.21331 2.08456 2.09840 2.10023 2.07209 2.10566 2.10530 2.07117 2.10776 2.10420 2.00529 2.12459 2.15327 2.08065 2.08079 2.12173 3.10301 3.11408 -3.09151 -0.00543 1.56947 -0.53947 -2.58821 -1.50554 2.66871 0.61997 0.00657 3.13471 3.08853 -0.06651 0.00270 -3.13177 -0.00455 -3.13201 0.00106 3.13540 3.11971 1.00557 -0.99328 -1.07183 3.09721 1.09836 1.07199 -1.04216 -3.04101 -1.02802 1.07531 -3.14053 3.08648 -1.09338 0.97397 1.01342 3.11675 -1.09909 -0.89890 2.25921 1.23407 -1.89100 -3.00932 0.14880 1.31892 -0.85222 -2.86074 -2.85675 1.25530 -0.75322 -0.82919 -3.00032 1.27434 3.12952 0.01505 -0.02804 3.14067 -3.13513 -0.01380 0.02296 -3.13890 -1.89412 1.20931 0.27723 -2.90253 2.30713 -0.87263 3.07529 -0.03179 -0.02882 -3.13590 -3.07818 0.04167 0.02639 -3.13694 0.01322 -3.11762 3.12799 -0.00285 -0.00303 3.12799 -3.12464 0.00638 0.00769 -3.11642 3.11494 -0.00917 -0.00291 3.12857 -3.12289 0.00859 0.00709 -3.13132 3.13785 -0.00055 -0.01216 3.12624 3.14010 -0.00469 -3.11871 0.01695 0.00541 3.14106 3.11637 -0.01928 -0.01512 3.13241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001459 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.640377e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7708 1.364 1.4551 1.3455 1.3205 1.326 1.3629 1.1548 1.5601 1.5681 1.539 1.4685 1.5423 1.091 1.0917 1.0878 1.0893 1.3998 1.3962 1.5117 1.0936 1.0939 1.3969 1.3995 1.3919 1.0828 1.3954 1.0834 1.3937 1.0839 1.3924 1.085 1.3955 1.084 1.3925 1.0841 1.0781 1.084 1.3895 1.0826 1.391 1.0827 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.3578 109.4125 128.1402 102.6078 102.6615 110.6583 113.9277 107.2218 106.4103 107.8107 110.6853 116.4252 107.3164 107.7547 108.0303 110.2096 106.6567 114.9226 107.7338 107.7109 108.3217 109.0783 108.944 119.0196 122.1346 118.8392 114.826 109.8691 106.5608 109.8451 108.7944 106.573 121.4038 120.1954 118.3657 120.5643 120.2664 119.1514 120.599 120.4112 118.9798 121.315 119.5923 119.0636 121.3338 119.6222 119.0325 120.2916 119.5157 120.1897 120.2501 119.4894 120.2577 110.423 122.7584 126.8136 119.4362 120.2294 120.3342 118.7229 120.645 120.6245 118.6699 120.7654 120.5622 114.894 121.7308 123.3739 119.2126 119.2212 121.5653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 4 -1 177.7856 -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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 -177.1273 -0.3078 89.9333 -30.8985 -148.2807 -86.2519 152.9163 35.5341 0.3706 179.6012 176.9544 -3.815 0.1548 -179.4392 -0.2554 -179.4472 0.0572 179.6438 178.7426 57.6126 -56.9124 -61.4152 177.4549 62.9299 61.4132 -59.7168 -174.2418 -58.9068 61.6024 -179.9482 176.8364 -62.6544 55.795 58.0601 178.5693 -62.9813 -51.5024 129.45 70.7083 -108.3393 -172.4173 8.535 75.5532 -48.8423 -163.9222 -163.6962 71.9082 -43.1717 -47.526 -171.9216 72.9985 179.3112 0.8641 -1.6095 179.9434 -179.6325 -0.7937 1.3183 -179.843 -108.5052 69.307 15.903 -166.2847 132.208 -49.9798 176.1982 -1.8227 -1.6529 -179.6738 -176.3649 2.3885 1.5131 -179.7335 0.7581 -178.6265 179.2223 -0.1623 -0.174 179.2196 -179.0292 0.3644 0.4422 -178.557 178.4733 -0.5258 -0.1666 179.2532 -178.9271 0.4926 0.4073 -179.4116 179.7877 -0.0312 -0.6978 179.1209 179.9132 -0.268 -178.6888 0.9705 0.3105 179.9699 178.5543 -1.105 -0.8667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0540314364 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.308572 0.000000 9.782329 1.337625 0.000000 11.300982 2.173845 2.244643 0.000000 8.250934 3.522078 4.422821 4.297417 0.000000 6.885966 2.525143 3.309627 4.436616 2.614481 0.000000 6.733387 3.092039 3.257646 4.820747 3.399095 1.545920 0.000000 8.058412 1.440012 2.438884 3.570396 3.404772 1.553916 2.557423 0.000000 5.775129 3.782969 4.649015 5.785563 3.481966 1.526871 2.580429 2.460574 0.000000 6.014490 4.491092 4.637248 5.994239 3.679053 2.616211 1.531317 3.964995 3.215004 0.000000 4.514808 5.527689 5.810856 7.254112 4.536319 3.251124 2.553884 4.670435 3.120246 1.502358 0.000000 7.548054 2.863050 3.779522 4.189036 1.151659 1.463558 2.424432 2.432603 2.457992 2.984794 3.795954 0.000000 5.120614 4.506890 5.146803 6.646478 4.818993 2.518897 3.029953 3.127983 1.392001 3.641207 3.194278 3.742559 0.000000 5.814977 4.635146 5.691758 6.431955 3.490518 2.551045 3.763703 3.397037 1.390062 4.112123 3.845848 2.801616 2.394611 0.000000 3.984178 6.144203 6.669383 7.843685 4.466102 3.673927 3.500975 5.174144 3.162068 2.521881 1.390170 3.907829 3.445549 3.357886 0.000000 3.985740 6.233282 6.351858 8.076120 5.815367 4.116648 3.257558 5.315834 3.825096 2.511693 1.392016 4.962230 3.362416 4.694142 2.388454 0.000000 4.411236 5.783296 6.483771 7.915963 5.846653 3.801968 4.360114 4.361282 2.412235 4.737236 3.931985 4.861525 1.385272 2.766886 3.845267 3.890992 0.000000 5.205038 5.884386 6.925391 7.737418 4.814112 3.825811 4.902144 4.558385 2.413241 5.113304 4.483162 4.183598 2.767556 1.388177 3.773368 5.091135 2.394765 0.000000 10.290978 1.334949 2.184110 1.309374 3.440581 3.413932 4.136007 2.489885 4.637542 5.364989 6.468863 3.197420 5.565875 5.197203 6.928971 7.329450 6.775749 6.476668 0.000000 4.453571 6.380998 7.273148 8.405624 5.850433 4.320400 5.147501 4.960756 2.793927 5.377923 4.518847 5.044630 2.405258 2.405259 3.995656 4.738257 1.387782 1.385574 7.177886 0.000000 2.698853 7.257026 7.823352 9.069537 5.669772 4.741478 4.675380 6.140248 3.862478 3.799961 2.420109 5.097016 3.805838 3.841798 1.385956 2.771145 3.702416 3.745425 8.083931 3.667890 0.000000 2.701610 7.336583 7.554664 9.275806 6.795215 5.098698 4.496373 6.265164 4.430977 3.793431 2.421443 5.953936 3.735400 5.065812 2.771606 1.385877 3.756283 5.085902 8.436006 4.477538 2.411508 0.000000 10.950376 2.059225 1.306895 1.346381 4.753922 4.301159 4.305445 3.452935 5.709491 5.539297 6.833408 4.400568 6.354325 6.608043 7.635163 7.480783 7.685959 7.898096 2.063712 8.379626 8.858729 8.727195 0.000000 1.735072 7.774346 8.198863 9.706075 6.714880 5.343260 5.065966 6.611794 4.425650 4.280493 2.779960 5.991173 3.921797 4.671716 2.386870 2.387170 3.640399 4.443153 8.754997 3.924294 1.384218 1.385335 9.332970 0.000000 7.772470 2.702023 2.552045 4.082412 3.441122 2.150064 1.089943 2.720368 3.490837 2.130577 3.451719 2.661792 4.022684 4.610211 4.425091 4.137582 5.384806 5.840196 3.652049 6.167403 5.670833 5.448901 3.449124 6.083741 0.000000 6.535261 3.434704 3.407614 5.313635 4.415812 2.154613 1.091623 2.769899 2.810423 2.164610 2.773895 3.364733 2.740141 4.156903 3.885455 2.990249 4.043219 5.113668 4.660268 5.072411 4.853403 4.167083 4.611270 4.950540 1.740159 0.000000 7.906564 2.063419 2.601220 4.192850 4.417743 2.164092 2.756073 1.088622 2.729176 4.227240 4.783952 3.370264 2.878594 3.862405 5.442148 5.145594 4.081283 4.825642 3.281368 4.924279 6.284715 6.031617 3.795634 6.530378 3.002748 2.520789 0.000000 8.310666 2.051003 3.260707 3.882397 3.551043 2.169943 3.490765 1.088849 2.588983 4.771199 5.313859 2.731724 3.354301 3.132648 5.580682 6.006810 4.361116 4.191896 2.639652 4.719316 6.431270 6.812135 4.075938 6.983062 3.739968 3.731663 1.758210 0.000000 6.495412 4.632033 4.906424 5.873506 3.011943 2.841564 2.164076 4.251239 3.539898 1.092951 2.141139 2.635642 4.285179 4.145780 2.641522 3.389039 5.337919 5.232239 5.262220 5.747764 4.020756 4.551464 5.616730 4.786411 2.502208 3.067518 4.753894 4.947005 0.000000 6.487555 4.983665 4.840944 6.309141 4.492157 3.501330 2.117627 4.664233 4.216741 1.092036 2.129463 3.880153 4.474570 5.189648 3.314315 2.706183 5.569352 6.163822 5.879170 6.327897 4.493503 4.060632 5.679010 4.775689 2.329292 2.492411 4.813923 5.580675 1.742963 0.000000 5.468751 4.368696 4.741298 6.520641 5.258379 2.720612 2.771221 3.128686 2.155886 3.539405 3.251732 4.123078 1.082105 3.383892 3.895624 3.126496 2.128100 3.849427 5.578218 3.375993 4.339049 3.662394 6.018748 4.217164 3.677914 2.117012 2.585079 3.615713 4.380571 4.161475 0.000000 6.595945 4.605721 5.753179 6.125321 2.804818 2.776065 4.078060 3.599449 2.155400 4.368130 4.335827 2.443289 3.385269 1.082782 3.755244 5.386415 3.849415 2.130413 4.901856 3.375804 4.394394 5.865487 6.492659 5.415730 4.757982 4.692202 4.312185 3.242568 4.133647 5.451316 4.294518 0.000000 4.829779 5.979817 6.624132 7.501520 3.732469 3.584445 3.660988 5.113536 3.229548 2.732152 2.145768 3.408809 3.905040 3.133703 1.083158 3.375017 4.382558 3.718414 6.577036 4.300766 2.131088 3.854703 7.460329 3.363978 4.462671 4.297607 5.588455 5.423691 2.418544 3.619087 4.480859 3.215344 0.000000 4.833298 6.141510 6.038020 7.929660 6.226298 4.360930 3.232439 5.366511 4.327027 2.714358 2.147718 5.325550 3.772763 5.393331 3.375166 1.083779 4.454421 5.894820 7.312120 5.487779 3.854868 2.131986 7.173365 3.365387 3.936449 2.727367 5.059372 6.184605 3.730591 2.556304 3.225216 6.086146 4.277804 0.000000 4.243574 6.496554 7.061273 8.662860 6.847785 4.654880 4.997950 5.104055 3.387375 5.354877 4.451377 5.823529 2.136302 3.848640 4.503097 4.065787 1.081800 3.378460 7.575288 2.146513 4.175794 3.701397 8.314851 3.746387 6.006479 4.478343 4.630216 5.171797 6.081678 6.054808 2.436848 4.931204 5.196234 4.504725 0.000000 5.629411 6.654473 7.772403 8.367152 5.216861 4.688637 5.826332 5.400874 3.388085 5.941656 5.302894 4.790451 3.849532 2.138929 4.395752 5.984421 3.379445 1.082027 7.089879 2.145403 4.247438 5.893740 8.660523 5.065946 6.723265 6.129010 5.767233 4.912697 5.916198 7.009639 4.931442 2.438637 4.172405 6.851705 4.278829 0.000000 10.344530 2.124251 3.210538 2.134165 3.214723 3.622197 4.644661 2.810464 4.625008 5.770719 6.749319 3.159657 5.687153 4.897047 7.000017 7.704611 6.774403 6.125995 1.078489 6.971900 8.094617 8.720040 3.121282 8.875482 4.338731 5.246442 3.728595 2.559396 5.552875 6.424897 5.894285 4.446605 6.535197 7.826136 7.652865 6.601784 0.000000 4.321741 7.428568 8.321388 9.450468 6.853588 5.402277 6.192089 6.002247 3.875802 6.343664 5.354142 6.095217 3.386056 3.387371 4.731017 5.438783 2.146755 2.145964 8.209859 1.081939 4.121031 4.929510 9.435520 4.227103 7.225995 6.066419 5.915258 5.705634 6.715382 7.264199 4.265966 4.267279 5.072784 6.215321 2.477041 2.477873 7.963252 0.000000 2.849226 7.883221 8.569647 9.642324 5.966276 5.362617 5.511436 6.744669 4.376678 4.664095 3.397120 5.533304 4.456405 4.005205 2.144510 3.852475 4.158292 3.676505 8.600329 3.752560 1.081341 3.392986 9.557458 2.148743 6.492094 5.778505 6.977557 6.893235 4.704146 5.418439 5.147534 4.431442 2.452475 4.936200 4.684180 3.902794 8.485291 4.026461 0.000000 2.852409 8.017235 8.133530 9.988855 7.783372 5.920509 5.242828 6.950451 5.251975 4.655918 3.399686 6.891855 4.354131 5.956054 3.853177 2.145811 4.248449 5.883245 9.185916 5.084590 3.392601 1.081582 9.343410 2.149301 6.147510 4.734527 6.573283 7.520480 5.498009 4.772797 4.112465 6.820721 4.936278 2.455352 3.916546 6.705636 9.527706 5.409986 4.288396 0.000000 11.681815 3.098220 2.083499 2.135143 5.651565 5.220520 4.992243 4.441450 6.649918 6.134852 7.484042 5.339492 7.211506 7.610088 8.386912 8.050309 8.559930 8.899632 3.104982 9.328806 9.630986 9.338584 1.078527 10.043043 4.035149 5.220022 4.658572 5.119404 6.240168 6.097670 6.771352 7.515312 8.253485 7.628153 9.126415 9.687457 4.133482 10.384720 10.379916 9.896762 0.000000 C19H17ClN4 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5414171 0.1284050 0.1198202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.389420 0.000000 9.730683 1.363987 0.000000 11.392443 2.193991 2.261943 0.000000 8.627061 3.631736 4.651239 4.442719 0.000000 7.067234 2.549366 3.383067 4.456364 2.622549 0.000000 6.800646 3.056914 3.278447 4.718206 3.409877 1.560112 0.000000 8.178221 1.455085 2.470261 3.608442 3.434544 1.568112 2.572760 0.000000 5.988993 3.828158 4.691295 5.858309 3.500535 1.538989 2.598085 2.488183 0.000000 6.067627 4.503105 4.712865 5.944572 3.733967 2.637079 1.542282 3.993847 3.204363 0.000000 4.558171 5.552194 5.820218 7.244257 4.723740 3.335010 2.573288 4.721483 3.186436 1.511732 0.000000 7.855988 2.943353 3.954535 4.278916 1.154752 1.468524 2.438677 2.454439 2.474207 3.034843 3.957642 0.000000 5.258353 4.476006 5.079827 6.637524 4.851202 2.533364 3.079890 3.102506 1.399774 3.677027 3.257334 3.769552 0.000000 6.096649 4.774804 5.820675 6.630786 3.500168 2.569744 3.750666 3.493319 1.396167 4.028970 3.865829 2.813305 2.407071 0.000000 4.025777 6.309904 6.810516 8.026324 4.801189 3.843010 3.574367 5.325504 3.283230 2.537227 1.396932 4.195640 3.504986 3.438321 0.000000 4.025267 6.128939 6.176041 7.907556 5.959195 4.157819 3.228585 5.287514 3.905687 2.524339 1.399545 5.077202 3.457337 4.766062 2.401634 0.000000 4.550851 5.785951 6.429181 7.953652 5.884369 3.823477 4.398704 4.366105 2.424474 4.739700 3.954963 4.893981 1.391862 2.781303 3.827952 3.989534 0.000000 5.501387 6.021475 7.031116 7.949647 4.834801 3.850662 4.896126 4.652937 2.424841 5.023307 4.475346 4.205268 2.781906 1.395412 3.773294 5.170276 2.407541 0.000000 10.453895 1.345457 2.211477 1.325991 3.493303 3.410148 4.031228 2.519067 4.708503 5.305407 6.480626 3.223015 5.574994 5.390248 7.121494 7.221590 6.838715 6.690200 0.000000 4.687962 6.457263 7.298510 8.542191 5.883681 4.346198 5.163166 5.016001 2.807584 5.326325 4.514066 5.075121 2.417455 2.417400 3.954486 4.829891 1.395488 1.392454 7.329858 0.000000 2.732794 7.418345 7.917537 9.259734 6.046998 4.927726 4.747776 6.298739 4.034999 3.822430 2.432640 5.412269 3.893928 4.028117 1.393733 2.786754 3.723930 3.869518 8.304161 3.709550 0.000000 2.734173 7.264121 7.373486 9.156094 7.011284 5.180396 4.490684 6.267491 4.562659 3.813209 2.433976 6.128405 3.853108 5.220138 2.787769 1.392392 3.894676 5.255499 8.391541 4.642981 2.426768 0.000000 10.928196 2.095359 1.320517 1.362891 4.994492 4.364240 4.270477 3.499306 5.774101 5.566564 6.827386 4.571122 6.312996 6.779860 7.795371 7.280316 7.667942 8.058628 2.099514 8.454437 8.985455 8.537874 0.000000 1.770801 7.819602 8.142419 9.747280 7.024888 5.482978 5.098352 6.695149 4.593076 4.297942 2.787664 6.245606 4.032217 4.874545 2.394690 2.394193 3.739729 4.640136 8.855116 4.075118 1.389497 1.391025 9.293809 0.000000 7.825985 2.664684 2.640512 3.925953 3.405339 2.153474 1.090993 2.746764 3.505193 2.147209 3.466209 2.638101 4.073665 4.594391 4.501666 4.089576 5.429306 5.834292 3.483506 6.187252 5.742013 5.421385 3.424418 6.103474 0.000000 6.529124 3.322918 3.283849 5.132000 4.421119 2.159716 1.091660 2.748137 2.839879 2.175685 2.749049 3.371790 2.804778 4.168497 3.900722 2.906411 4.102408 5.135878 4.509937 5.113821 4.859627 4.096552 4.448527 4.915064 1.750643 0.000000 7.889456 2.065184 2.585508 4.222275 4.444297 2.171377 2.795979 1.087849 2.709922 4.254552 4.776405 3.387361 2.792515 3.902067 5.496841 5.054207 4.020623 4.857884 3.316103 4.914205 6.322702 5.939301 3.809358 6.496376 3.093643 2.526357 0.000000 8.557102 2.065996 3.281950 3.940941 3.523053 2.182274 3.510004 1.089338 2.663688 4.802462 5.413892 2.709191 3.386919 3.301069 5.793180 6.054298 4.439972 4.374414 2.694493 4.861041 6.682975 6.914312 4.125677 7.174276 3.739630 3.743527 1.771864 0.000000 6.538877 4.707746 5.106129 5.940914 3.053618 2.814497 2.172811 4.270927 3.427016 1.093607 2.145644 2.652451 4.224345 3.927715 2.633889 3.410436 5.227439 4.996701 5.265800 5.561865 4.023693 4.574489 5.795804 4.795322 2.557599 3.072917 4.767647 4.935100 0.000000 6.531753 4.950845 4.881688 6.149477 4.471593 3.515819 2.130058 4.689826 4.233141 1.093943 2.132518 3.877378 4.571833 5.119555 3.297270 2.742188 5.640768 6.098896 5.730291 6.326123 4.488462 4.092535 5.626211 4.784173 2.322267 2.549335 4.877174 5.602190 1.753616 0.000000 5.534454 4.250898 4.577665 6.406046 5.285139 2.723292 2.846088 3.041187 2.158645 3.630916 3.333154 4.143010 1.082816 3.393673 3.959136 3.213885 2.139643 3.864593 5.491430 3.392077 4.397163 3.735117 5.872541 4.274273 3.754068 2.211695 2.434231 3.578280 4.395016 4.333756 0.000000 6.901778 4.799928 5.951414 6.397030 2.794271 2.787734 4.039427 3.724998 2.157383 4.250038 4.345004 2.438650 3.395704 1.083370 3.855856 5.438669 3.864503 2.141436 5.154823 3.390931 4.609317 6.010418 6.741799 5.628670 4.711199 4.680685 4.383368 3.434304 3.877152 5.320319 4.300175 0.000000 4.873605 6.238709 6.888378 7.813473 4.132464 3.771484 3.755011 5.313269 3.314806 2.742257 2.149784 3.742728 3.922539 3.148806 1.083866 3.386902 4.303259 3.618489 6.870337 4.169223 2.141241 3.871513 7.761630 3.374633 4.575527 4.335099 5.687960 5.665945 2.395400 3.585667 4.522958 3.271697 0.000000 4.874392 5.913351 5.726698 7.597958 6.273338 4.332312 3.150390 5.251894 4.363053 2.720922 2.153347 5.351748 3.854895 5.424608 3.387694 1.084950 4.566109 5.955901 7.059055 5.584901 3.871657 2.140595 6.814079 3.375422 3.825389 2.596341 4.908454 6.141127 3.756620 2.618355 3.313101 6.084986 4.287862 0.000000 4.293582 6.462567 6.952353 8.653443 6.890614 4.677422 5.049918 5.087688 3.401939 5.382546 4.472739 5.859745 2.144505 3.865219 4.457846 4.165171 1.083980 3.392805 7.602662 2.154936 4.132655 3.815239 8.238973 3.781002 6.067663 4.550884 4.547417 5.227426 6.003871 6.168651 2.453361 4.948423 5.098517 4.644363 0.000000 5.960819 6.832936 7.921563 8.643995 5.234349 4.715753 5.809071 5.520077 3.401609 5.824337 5.277646 4.810942 3.865973 2.147520 4.377216 6.055354 3.393859 1.084110 7.360179 2.153030 4.369067 6.066535 8.876692 5.272215 6.704020 6.143068 5.823368 5.124616 5.643652 6.903706 4.948681 2.453984 4.042847 6.904850 4.294654 0.000000 10.609880 2.131306 3.237977 2.152652 3.127417 3.585669 4.509337 2.838268 4.708179 5.662577 6.766091 3.086444 5.734116 5.116731 7.208900 7.637983 6.894568 6.391044 1.078140 7.185570 8.368988 8.745705 3.156744 9.050344 4.114683 5.104524 3.780788 2.635578 5.459627 6.220219 5.847197 4.717378 6.823605 7.616258 7.746511 6.930370 0.000000 4.549544 7.510320 8.342326 9.600739 6.889407 5.430079 6.206875 6.061813 3.891544 6.284441 5.333355 6.127989 3.400006 3.401290 4.650814 5.527867 2.155408 2.153783 8.378191 1.084043 4.110074 5.093499 9.511491 4.355568 7.245907 6.108910 5.907773 5.856644 6.517393 7.257200 4.285236 4.285317 4.896333 6.324511 2.486360 2.486217 8.203862 0.000000 2.871635 8.121580 8.739011 9.945679 6.415657 5.581861 5.605909 6.954085 4.563317 4.691870 3.413444 5.901745 4.532161 4.224698 2.157001 3.869309 4.146150 3.812650 8.923886 3.763379 1.082590 3.406638 9.781063 2.152967 6.592944 5.802972 7.050209 7.203672 4.708841 5.410009 5.192746 4.707608 2.472134 4.954183 4.591669 4.048596 8.872968 3.961544 0.000000 2.872304 7.876419 7.856082 9.779086 7.969750 5.978410 5.220985 6.910127 5.377867 4.679946 3.416022 7.037446 4.476988 6.118620 3.870494 2.157173 4.422557 6.082912 9.072780 5.295042 3.406098 1.082732 9.047866 2.153809 6.096528 4.648954 6.439524 7.587149 5.529150 4.821945 4.182191 6.969853 4.954222 2.472847 4.084068 6.916070 9.500033 5.638364 4.298395 0.000000 11.586643 3.135864 2.099113 2.153868 5.932064 5.294774 4.976657 4.488288 6.708810 6.185551 7.466323 5.536322 7.153120 7.772789 8.531470 7.810931 8.513689 9.042764 3.140989 9.377313 9.721780 9.089228 1.078871 9.948556 4.055998 5.057710 4.667419 5.164871 6.472443 6.072501 6.607955 7.761439 8.554519 7.225032 9.013561 9.887663 4.169573 10.429234 10.568359 9.523561 0.000000 C19H17ClN4 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048996 0.1259751 0.1173536 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= 652 651 651 651 652 MxSgAt= 41 MxSgA2= 41. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2073.2902634479 41 41 41 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 -0.0488030451 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2112.3325554335 41 41 41 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 -0.0549156581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2097.2210913624 41 41 41 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 -0.0515130440 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2110.1682752583 41 41 41 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 -0.0528609156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.5042429313 41 41 41 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 -0.0524738543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2099.6306396604 41 41 41 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 -0.0525899778 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2105.2462660969 41 41 41 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 -0.0530012177 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2112.3921120867 41 41 41 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 -0.0539239119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.1519712164 41 41 41 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 -0.0527460070 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.4353422323 41 41 41 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 -0.0528691801 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2105.3789263178 41 41 41 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 -0.0530318574 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.3289206147 41 41 41 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 -0.0530313827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.6890725173 41 41 41 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 -0.0529666110 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.6795657793 41 41 41 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 -0.0529357065 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2103.7471313954 41 41 41 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 -0.0528676206 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.1516626251 41 41 41 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 -0.0528863561 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.2884221903 41 41 41 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 -0.0529116781 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.1674814282 41 41 41 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 -0.0529056834 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.2446060014 41 41 41 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 -0.0529116293 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.1908648581 41 41 41 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 -0.0529075100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 638 RedAO= T EigKep= 1.12D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.79D-07 NBFU= 635 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= 652 649 650 651 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.23586061960 -1413.45772723545 -0.221866615854 -1413.71432955029 -0.256602314835 -1413.47114950759 0.243180042702 -1413.75285112968 -0.281701622096 -1413.77444038944 -0.021589259754 -1413.77471653430 -0.000276144861 -1413.77472383246 -0.000007298158 -1413.77472484439 -0.000001011939 -1413.77472500802 -0.000000163620 -1413.77472501388 -0.000000005869 -1413.77472501522 -0.000000001338 -1413.77472501526 -0.000000000035 -1413.77472501547 -0.000000000208 -1413.77472501541 0.000000000052 -1413.77472502 15 1.409158043166e+03 -7.563608509455e+03 2.612715418191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. -1.00065480e+00 4.81998139e-01 -1.68490230e+00 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 17 7 7 7 7 6 6 6 6 6 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 0.013856164 0.003261257 -0.005256188 0.006523842 0.001053868 -0.009763018 0.007201080 0.008384511 0.014833239 -0.014285298 -0.005898634 0.000385167 -0.002710448 -0.006053250 -0.001622554 -0.000699380 -0.002877108 -0.000813275 -0.002227460 0.002547963 0.005962921 0.003084606 0.007224672 -0.005102060 -0.000334590 0.000655778 -0.000332412 -0.001069383 -0.004000084 0.003102744 -0.001460639 -0.001945152 0.002247109 0.001410562 0.001701496 0.000061728 -0.000706833 0.004389171 0.004121592 -0.002915326 -0.003559729 -0.002861117 -0.001964959 -0.004892365 -0.001992054 -0.001077101 0.002425558 0.004462161 0.002892922 0.003829207 0.001216366 0.000476403 -0.002611691 -0.004459053 0.001132579 -0.004117726 -0.015692805 0.004323889 0.001786911 -0.003466503 0.001260321 -0.003584670 -0.004094430 0.002222025 0.003604487 0.003572966 -0.011098905 0.000322229 0.014403481 -0.006383233 -0.001335741 0.002494512 -0.001279090 -0.000197259 -0.000745313 0.000590780 0.000307605 -0.000865384 0.000558136 -0.000271920 0.001208549 -0.000387504 -0.001032933 -0.000660660 -0.000030317 -0.000176603 -0.001352267 0.000628513 0.000398763 0.001464167 -0.000559893 -0.000630753 0.000353418 -0.000710300 -0.000533597 0.000685885 -0.001075697 0.000089975 -0.000320282 -0.000829008 0.000385128 0.000529896 0.001048806 0.001084592 0.000531986 0.000399670 -0.000745616 -0.001281470 0.001184335 -0.000016516 0.000023503 0.001328815 0.000299194 -0.000803354 0.000909302 -0.000058064 -0.000801275 0.001007088 0.000676860 0.000051010 -0.000234472 0.000110187 0.000573073 0.015692805 0.004160129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.77829863586 -1413.77831115517 -0.000012519308 -1413.77831114542 0.000000009748 -1413.77831125780 -0.000000112371 -1413.77831126286 -0.000000005063 -1413.77831126450 -0.000000001639 -1413.77831126486 -0.000000000362 -1413.77831126484 0.000000000024 -1413.77831126485 -0.000000000011 -1413.77831126486 -0.000000000014 -1413.77831126 10 1.408483384998e+03 -7.515381313801e+03 2.588973138918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT134427.700S Tue Jul 13 15:39:32 2021 -9.39861464e-01 3.78715913e-01 -1.41409272e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7783113 2.861E-9 3.86E-6 -25.552749,6.5644457,18.9883033,-5.7267389,0.353614,-0.2145274 C01 [X(C19H17Cl1N4)] 0.9919674 1.4040759 -0.2664492 0.000011851 0.000004568 0.000000155 0.000000655 -0.000008540 -0.000008578 0.000005139 -0.000000591 0.000006583 -0.000008759 0.000000986 -0.000005648 0.000001183 -0.000004820 -0.000003047 0.000009463 0.000001233 -0.000000477 0.000000346 0.000001079 -0.000005031 -0.000002586 0.000001723 -0.000000704 0.000001055 0.000004675 -0.000005643 0.000000644 0.000000769 -0.000001989 0.000002986 0.000003995 0.000005066 -0.000012172 0.000007928 -0.000000583 -0.000004193 -0.000002023 0.000006617 -0.000002187 -0.000003304 -0.000000341 -0.000004403 -0.000002724 -0.000001875 -0.000008405 -0.000000295 0.000000919 0.000005861 0.000002775 -0.000002285 -0.000000049 -0.000002044 0.000000988 0.000000327 0.000001670 -0.000001406 0.000003307 0.000004943 0.000001090 0.000007458 -0.000001828 0.000000544 0.000004045 0.000002954 0.000001922 0.000002527 -0.000002678 -0.000003922 -0.000014255 -0.000003061 0.000005818 -0.000005790 0.000000400 0.000004966 0.000002061 -0.000001731 0.000000658 0.000004050 0.000002672 -0.000001843 0.000000016 -0.000005079 0.000001130 -0.000003383 -0.000000048 -0.000000597 -0.000001830 0.000000621 0.000000665 -0.000001599 -0.000000792 0.000001643 0.000001240 -0.000000187 -0.000000139 0.000000962 -0.000000041 0.000001850 -0.000001636 -0.000000660 0.000001920 0.000001167 0.000000734 0.000001961 0.000001961 0.000000444 0.000000060 0.000002147 -0.000003761 -0.000003316 0.000002209 0.000000414 0.000001928 0.000000557 0.000000226 0.000001151 -0.000000621 -0.000000405 0.000002506 -0.000001352 -0.000000196 -0.000002717 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES19 PAULAPLA Optimization fenbuconazole CONF8 water EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenbuconazole CONF8 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 40 41 35 14 14 14 14 12 12 12 12 12 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 34.9688527 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 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 3 2 2 2 2 0 0 0 0 0 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 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF8/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 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7708 1.364 1.4551 1.3455 1.3205 1.326 1.3629 1.1548 1.5601 1.5681 1.539 1.4685 1.5423 1.091 1.0917 1.0878 1.0893 1.3998 1.3962 1.5117 1.0936 1.0939 1.3969 1.3995 1.3919 1.0828 1.3954 1.0834 1.3937 1.0839 1.3924 1.085 1.3955 1.084 1.3925 1.0841 1.0781 1.084 1.3895 1.0826 1.391 1.0827 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.3578 109.4125 128.1402 102.6078 102.6615 110.6583 113.9277 107.2218 106.4103 107.8107 110.6853 116.4252 107.3164 107.7547 108.0303 110.2096 106.6567 114.9226 107.7338 107.7109 108.3217 109.0783 108.944 119.0196 122.1346 118.8392 114.826 109.8691 106.5608 109.8451 108.7944 106.573 121.4038 120.1954 118.3657 120.5643 120.2664 119.1514 120.599 120.4112 118.9798 121.315 119.5923 119.0636 121.3338 119.6222 119.0325 120.2916 119.5157 120.1897 120.2501 119.4894 120.2577 110.423 122.7584 126.8136 119.4362 120.2294 120.3342 118.7229 120.645 120.6245 118.6699 120.7654 120.5622 114.894 121.7308 123.3739 119.2126 119.2212 121.5653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 4 4 -1 -2 177.7856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4251 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -177.1273 -0.3078 89.9333 -30.8985 -148.2807 -86.2519 152.9163 35.5341 0.3706 179.6012 176.9544 -3.815 0.1548 -179.4392 -0.2554 -179.4472 0.0572 179.6438 178.7426 57.6126 -56.9124 -61.4152 177.4549 62.9299 61.4132 -59.7168 -174.2418 -58.9068 61.6024 -179.9482 176.8364 -62.6544 55.795 58.0601 178.5693 -62.9813 -51.5024 129.45 70.7083 -108.3393 -172.4173 8.535 75.5532 -48.8423 -163.9222 -163.6962 71.9082 -43.1717 -47.526 -171.9216 72.9985 179.3112 0.8641 -1.6095 179.9434 -179.6325 -0.7937 1.3183 -179.843 -108.5052 69.307 15.903 -166.2847 132.208 -49.9798 176.1982 -1.8227 -1.6529 -179.6738 -176.3649 2.3885 1.5131 -179.7335 0.7581 -178.6265 179.2223 -0.1623 -0.174 179.2196 -179.0292 0.3644 0.4422 -178.557 178.4733 -0.5258 -0.1666 179.2532 -178.9271 0.4926 0.4073 -179.4116 179.7877 -0.0312 -0.6978 179.1209 179.9132 -0.268 -178.6888 0.9705 0.3105 179.9699 178.5543 -1.105 -0.8667 179.474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00273 0.00493 0.00635 0.00795 0.00943 0.01336 0.01578 0.01702 0.01709 0.01718 0.01766 0.01846 0.02074 0.02207 0.02220 0.02317 0.02417 0.02467 0.02551 0.02603 0.02778 0.02849 0.02873 0.02886 0.03001 0.03737 0.03811 0.04094 0.04245 0.04553 0.04828 0.05149 0.05761 0.05822 0.06768 0.06959 0.07253 0.07617 0.08159 0.08644 0.08687 0.09021 0.10793 0.11131 0.11231 0.11418 0.11553 0.11762 0.11809 0.12037 0.12115 0.12237 0.12524 0.12643 0.12977 0.13792 0.14964 0.17316 0.17910 0.18101 0.18482 0.18878 0.19061 0.19281 0.19347 0.20267 0.20745 0.22181 0.22526 0.23319 0.24744 0.25248 0.25358 0.25595 0.26696 0.28199 0.28796 0.29119 0.30871 0.31272 0.32069 0.32948 0.33432 0.33742 0.33928 0.34445 0.34502 0.35149 0.35422 0.35587 0.35658 0.35766 0.35823 0.36017 0.36167 0.36227 0.36251 0.37091 0.37480 0.37842 0.39830 0.40979 0.41079 0.41735 0.41828 0.42148 0.46124 0.46214 0.46303 0.46540 0.48913 0.50247 0.50317 0.54979 0.65231 1.20581 Angle between quadratic step and forces= 76.49 degrees. 1 2 0.00032304 0.00000007 0.00000005 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 R41 R42 R43 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 A69 A70 A71 A72 A73 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34633 2.57756 2.74971 2.54255 2.49541 2.50576 2.57549 2.18217 2.94818 2.96330 2.90827 2.77511 2.91449 2.06168 2.06294 2.05574 2.05855 2.64519 2.63837 2.85676 2.06662 2.06725 2.63982 2.64476 2.63024 2.04623 2.63695 2.04727 2.63377 2.04821 2.63124 2.05026 2.63709 2.04843 2.63136 2.04867 2.03739 2.04854 2.62577 2.04580 2.62866 2.04607 2.03877 2.13555 1.90961 2.23647 1.79084 1.79178 1.93135 1.98841 1.87137 1.85721 1.88165 1.93182 2.03200 1.87302 1.88067 1.88548 1.92352 1.86151 2.00578 1.88031 1.87991 1.89057 1.90378 1.90143 2.07728 2.13165 2.07413 2.00409 1.91758 1.85984 1.91716 1.89882 1.86005 2.11890 2.09781 2.06587 2.10424 2.09905 2.07958 2.10485 2.10157 2.07659 2.11735 2.08728 2.07805 2.11767 2.08780 2.07751 2.09948 2.08594 2.09771 2.09876 2.08548 2.09889 1.92724 2.14254 2.21331 2.08455 2.09840 2.10023 2.07211 2.10565 2.10529 2.07118 2.10775 2.10421 2.00528 2.12460 2.15328 2.08065 2.08080 2.12171 3.10294 3.11411 -3.09145 -0.00537 1.56963 -0.53928 -2.58799 -1.50538 2.66889 0.62019 0.00647 3.13463 3.08844 -0.06659 0.00270 -3.13181 -0.00446 -3.13194 0.00100 3.13538 3.11965 1.00553 -0.99331 -1.07190 3.09717 1.09833 1.07186 -1.04225 -3.04109 -1.02812 1.07516 -3.14069 3.08638 -1.09353 0.97381 1.01334 3.11662 -1.09923 -0.89889 2.25933 1.23409 -1.89088 -3.00925 0.14896 1.31865 -0.85246 -2.86098 -2.85704 1.25503 -0.75349 -0.82949 -3.00060 1.27406 3.12957 0.01508 -0.02809 3.14061 -3.13518 -0.01385 0.02301 -3.13885 -1.89377 1.20964 0.27756 -2.90222 2.30746 -0.87231 3.07524 -0.03181 -0.02885 -3.13590 -3.07815 0.04169 0.02641 -3.13694 0.01323 -3.11762 3.12802 -0.00283 -0.00304 3.12797 -3.12465 0.00636 0.00772 -3.11641 3.11495 -0.00918 -0.00291 3.12856 -3.12287 0.00860 0.00711 -3.13132 3.13789 -0.00054 -0.01218 3.12625 3.14008 -0.00468 -3.11871 0.01694 0.00542 3.14107 3.11636 -0.01929 -0.01513 3.13241 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00010 0.00004 -0.00003 0.00004 0.00000 0.00003 -0.00003 -0.00002 -0.00003 0.00007 -0.00005 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00005 0.00001 -0.00014 -0.00001 -0.00038 -0.00046 -0.00049 -0.00054 -0.00061 -0.00065 0.00002 0.00009 0.00016 0.00023 -0.00001 0.00001 -0.00003 -0.00009 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00006 0.00001 0.00001 0.00012 0.00007 0.00006 -0.00018 -0.00009 -0.00007 -0.00017 -0.00008 -0.00006 -0.00019 -0.00009 -0.00007 -0.00007 -0.00015 -0.00005 -0.00012 -0.00012 -0.00020 0.00025 0.00022 0.00022 0.00030 0.00027 0.00028 0.00029 0.00026 0.00026 -0.00003 -0.00004 0.00004 0.00003 0.00004 0.00005 -0.00003 -0.00003 -0.00030 -0.00025 -0.00028 -0.00023 -0.00028 -0.00023 0.00007 0.00002 0.00002 -0.00003 -0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00007 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00010 0.00004 -0.00003 0.00004 0.00000 0.00003 -0.00003 -0.00002 -0.00003 0.00007 -0.00005 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00005 0.00001 -0.00014 -0.00001 -0.00038 -0.00046 -0.00049 -0.00054 -0.00061 -0.00065 0.00002 0.00009 0.00016 0.00023 -0.00001 0.00001 -0.00003 -0.00009 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00006 0.00001 0.00001 0.00012 0.00007 0.00006 -0.00018 -0.00009 -0.00007 -0.00017 -0.00008 -0.00006 -0.00019 -0.00009 -0.00007 -0.00007 -0.00015 -0.00005 -0.00012 -0.00012 -0.00020 0.00025 0.00022 0.00022 0.00030 0.00027 0.00028 0.00029 0.00026 0.00026 -0.00003 -0.00004 0.00004 0.00003 0.00004 0.00005 -0.00003 -0.00003 -0.00030 -0.00025 -0.00028 -0.00023 -0.00028 -0.00023 0.00007 0.00002 0.00002 -0.00003 -0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00004 3.34640 2.57758 2.74970 2.54254 2.49542 2.50576 2.57550 2.18217 2.94818 2.96329 2.90826 2.77512 2.91449 2.06169 2.06294 2.05575 2.05854 2.64519 2.63837 2.85677 2.06662 2.06726 2.63983 2.64476 2.63025 2.04623 2.63695 2.04727 2.63379 2.04821 2.63125 2.05026 2.63709 2.04843 2.63137 2.04867 2.03740 2.04855 2.62577 2.04580 2.62865 2.04607 2.03877 2.13556 1.90961 2.23646 1.79083 1.79177 1.93137 1.98838 1.87141 1.85724 1.88155 1.93186 2.03198 1.87306 1.88068 1.88551 1.92349 1.86149 2.00575 1.88038 1.87986 1.89060 1.90374 1.90145 2.07725 2.13166 2.07415 2.00409 1.91758 1.85983 1.91718 1.89880 1.86005 2.11890 2.09779 2.06588 2.10424 2.09904 2.07960 2.10483 2.10158 2.07660 2.11734 2.08728 2.07806 2.11767 2.08780 2.07751 2.09948 2.08595 2.09771 2.09877 2.08548 2.09888 1.92725 2.14253 2.21332 2.08456 2.09840 2.10022 2.07209 2.10565 2.10530 2.07117 2.10776 2.10421 2.00529 2.12459 2.15328 2.08065 2.08079 2.12174 3.10299 3.11411 -3.09159 -0.00538 1.56925 -0.53974 -2.58848 -1.50592 2.66828 0.61954 0.00649 3.13472 3.08860 -0.06636 0.00269 -3.13180 -0.00448 -3.13204 0.00102 3.13538 3.11968 1.00551 -0.99333 -1.07183 3.09718 1.09834 1.07198 -1.04219 -3.04103 -1.02830 1.07508 -3.14075 3.08620 -1.09360 0.97375 1.01315 3.11653 -1.09930 -0.89896 2.25918 1.23405 -1.89100 -3.00937 0.14877 1.31890 -0.85224 -2.86076 -2.85673 1.25531 -0.75321 -0.82920 -3.00034 1.27433 3.12954 0.01504 -0.02805 3.14064 -3.13514 -0.01381 0.02297 -3.13888 -1.89407 1.20938 0.27728 -2.90245 2.30718 -0.87254 3.07531 -0.03180 -0.02883 -3.13593 -3.07820 0.04167 0.02640 -3.13691 0.01322 -3.11762 3.12801 -0.00283 -0.00303 3.12799 -3.12465 0.00637 0.00769 -3.11642 3.11497 -0.00914 -0.00290 3.12859 -3.12290 0.00859 0.00710 -3.13131 3.13786 -0.00055 -0.01216 3.12624 3.14008 -0.00469 -3.11870 0.01696 0.00541 3.14107 3.11637 -0.01930 -0.01515 3.13238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001925 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.947370e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.1908648581 41 41 41 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 -0.0529075100 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.389420 0.000000 9.730683 1.363987 0.000000 11.392443 2.193991 2.261943 0.000000 8.627061 3.631736 4.651239 4.442719 0.000000 7.067234 2.549366 3.383067 4.456364 2.622549 0.000000 6.800646 3.056914 3.278447 4.718206 3.409877 1.560112 0.000000 8.178221 1.455085 2.470261 3.608442 3.434544 1.568112 2.572760 0.000000 5.988993 3.828158 4.691295 5.858309 3.500535 1.538989 2.598085 2.488183 0.000000 6.067627 4.503105 4.712865 5.944572 3.733967 2.637079 1.542282 3.993847 3.204363 0.000000 4.558171 5.552194 5.820218 7.244257 4.723740 3.335010 2.573288 4.721483 3.186436 1.511732 0.000000 7.855988 2.943353 3.954535 4.278916 1.154752 1.468524 2.438677 2.454439 2.474207 3.034843 3.957642 0.000000 5.258353 4.476006 5.079827 6.637524 4.851202 2.533364 3.079890 3.102506 1.399774 3.677027 3.257334 3.769552 0.000000 6.096649 4.774804 5.820675 6.630786 3.500168 2.569744 3.750666 3.493319 1.396167 4.028970 3.865829 2.813305 2.407071 0.000000 4.025777 6.309904 6.810516 8.026324 4.801189 3.843010 3.574367 5.325504 3.283230 2.537227 1.396932 4.195640 3.504986 3.438321 0.000000 4.025267 6.128939 6.176041 7.907556 5.959195 4.157819 3.228585 5.287514 3.905687 2.524339 1.399545 5.077202 3.457337 4.766062 2.401634 0.000000 4.550851 5.785951 6.429181 7.953652 5.884369 3.823477 4.398704 4.366105 2.424474 4.739700 3.954963 4.893981 1.391862 2.781303 3.827952 3.989534 0.000000 5.501387 6.021475 7.031116 7.949647 4.834801 3.850662 4.896126 4.652937 2.424841 5.023307 4.475346 4.205268 2.781906 1.395412 3.773294 5.170276 2.407541 0.000000 10.453895 1.345457 2.211477 1.325991 3.493303 3.410148 4.031228 2.519067 4.708503 5.305407 6.480626 3.223015 5.574994 5.390248 7.121494 7.221590 6.838715 6.690200 0.000000 4.687962 6.457263 7.298510 8.542191 5.883681 4.346198 5.163166 5.016001 2.807584 5.326325 4.514066 5.075121 2.417455 2.417400 3.954486 4.829891 1.395488 1.392454 7.329858 0.000000 2.732794 7.418345 7.917537 9.259734 6.046998 4.927726 4.747776 6.298739 4.034999 3.822430 2.432640 5.412269 3.893928 4.028117 1.393733 2.786754 3.723930 3.869518 8.304161 3.709550 0.000000 2.734173 7.264121 7.373486 9.156094 7.011284 5.180396 4.490684 6.267491 4.562659 3.813209 2.433976 6.128405 3.853108 5.220138 2.787769 1.392392 3.894676 5.255499 8.391541 4.642981 2.426768 0.000000 10.928196 2.095359 1.320517 1.362891 4.994492 4.364240 4.270477 3.499306 5.774101 5.566564 6.827386 4.571122 6.312996 6.779860 7.795371 7.280316 7.667942 8.058628 2.099514 8.454437 8.985455 8.537874 0.000000 1.770801 7.819602 8.142419 9.747280 7.024888 5.482978 5.098352 6.695149 4.593076 4.297942 2.787664 6.245606 4.032217 4.874545 2.394690 2.394193 3.739729 4.640136 8.855116 4.075118 1.389497 1.391025 9.293809 0.000000 7.825985 2.664684 2.640512 3.925953 3.405339 2.153474 1.090993 2.746764 3.505193 2.147209 3.466209 2.638101 4.073665 4.594391 4.501666 4.089576 5.429306 5.834292 3.483506 6.187252 5.742013 5.421385 3.424418 6.103474 0.000000 6.529124 3.322918 3.283849 5.132000 4.421119 2.159716 1.091660 2.748137 2.839879 2.175685 2.749049 3.371790 2.804778 4.168497 3.900722 2.906411 4.102408 5.135878 4.509937 5.113821 4.859627 4.096552 4.448527 4.915064 1.750643 0.000000 7.889456 2.065184 2.585508 4.222275 4.444297 2.171377 2.795979 1.087849 2.709922 4.254552 4.776405 3.387361 2.792515 3.902067 5.496841 5.054207 4.020623 4.857884 3.316103 4.914205 6.322702 5.939301 3.809358 6.496376 3.093643 2.526357 0.000000 8.557102 2.065996 3.281950 3.940941 3.523053 2.182274 3.510004 1.089338 2.663688 4.802462 5.413892 2.709191 3.386919 3.301069 5.793180 6.054298 4.439972 4.374414 2.694493 4.861041 6.682975 6.914312 4.125677 7.174276 3.739630 3.743527 1.771864 0.000000 6.538877 4.707746 5.106129 5.940914 3.053618 2.814497 2.172811 4.270927 3.427016 1.093607 2.145644 2.652451 4.224345 3.927715 2.633889 3.410436 5.227439 4.996701 5.265800 5.561865 4.023693 4.574489 5.795804 4.795322 2.557599 3.072917 4.767647 4.935100 0.000000 6.531753 4.950845 4.881688 6.149477 4.471593 3.515819 2.130058 4.689826 4.233141 1.093943 2.132518 3.877378 4.571833 5.119555 3.297270 2.742188 5.640768 6.098896 5.730291 6.326123 4.488462 4.092535 5.626211 4.784173 2.322267 2.549335 4.877174 5.602190 1.753616 0.000000 5.534454 4.250898 4.577665 6.406046 5.285139 2.723292 2.846088 3.041187 2.158645 3.630916 3.333154 4.143010 1.082816 3.393673 3.959136 3.213885 2.139643 3.864593 5.491430 3.392077 4.397163 3.735117 5.872541 4.274273 3.754068 2.211695 2.434231 3.578280 4.395016 4.333756 0.000000 6.901778 4.799928 5.951414 6.397030 2.794271 2.787734 4.039427 3.724998 2.157383 4.250038 4.345004 2.438650 3.395704 1.083370 3.855856 5.438669 3.864503 2.141436 5.154823 3.390931 4.609317 6.010418 6.741799 5.628670 4.711199 4.680685 4.383368 3.434304 3.877152 5.320319 4.300175 0.000000 4.873605 6.238709 6.888378 7.813473 4.132464 3.771484 3.755011 5.313269 3.314806 2.742257 2.149784 3.742728 3.922539 3.148806 1.083866 3.386902 4.303259 3.618489 6.870337 4.169223 2.141241 3.871513 7.761630 3.374633 4.575527 4.335099 5.687960 5.665945 2.395400 3.585667 4.522958 3.271697 0.000000 4.874392 5.913351 5.726698 7.597958 6.273338 4.332312 3.150390 5.251894 4.363053 2.720922 2.153347 5.351748 3.854895 5.424608 3.387694 1.084950 4.566109 5.955901 7.059055 5.584901 3.871657 2.140595 6.814079 3.375422 3.825389 2.596341 4.908454 6.141127 3.756620 2.618355 3.313101 6.084986 4.287862 0.000000 4.293582 6.462567 6.952353 8.653443 6.890614 4.677422 5.049918 5.087688 3.401939 5.382546 4.472739 5.859745 2.144505 3.865219 4.457846 4.165171 1.083980 3.392805 7.602662 2.154936 4.132655 3.815239 8.238973 3.781002 6.067663 4.550884 4.547417 5.227426 6.003871 6.168651 2.453361 4.948423 5.098517 4.644363 0.000000 5.960819 6.832936 7.921563 8.643995 5.234349 4.715753 5.809071 5.520077 3.401609 5.824337 5.277646 4.810942 3.865973 2.147520 4.377216 6.055354 3.393859 1.084110 7.360179 2.153030 4.369067 6.066535 8.876692 5.272215 6.704020 6.143068 5.823368 5.124616 5.643652 6.903706 4.948681 2.453984 4.042847 6.904850 4.294654 0.000000 10.609880 2.131306 3.237977 2.152652 3.127417 3.585669 4.509337 2.838268 4.708179 5.662577 6.766091 3.086444 5.734116 5.116731 7.208900 7.637983 6.894568 6.391044 1.078140 7.185570 8.368988 8.745705 3.156744 9.050344 4.114683 5.104524 3.780788 2.635578 5.459627 6.220219 5.847197 4.717378 6.823605 7.616258 7.746511 6.930370 0.000000 4.549544 7.510320 8.342326 9.600739 6.889407 5.430079 6.206875 6.061813 3.891544 6.284441 5.333355 6.127989 3.400006 3.401290 4.650814 5.527867 2.155408 2.153783 8.378191 1.084043 4.110074 5.093499 9.511491 4.355568 7.245907 6.108910 5.907773 5.856644 6.517393 7.257200 4.285236 4.285317 4.896333 6.324511 2.486360 2.486217 8.203862 0.000000 2.871635 8.121580 8.739011 9.945679 6.415657 5.581861 5.605909 6.954085 4.563317 4.691870 3.413444 5.901745 4.532161 4.224698 2.157001 3.869309 4.146150 3.812650 8.923886 3.763379 1.082590 3.406638 9.781063 2.152967 6.592944 5.802972 7.050209 7.203672 4.708841 5.410009 5.192746 4.707608 2.472134 4.954183 4.591669 4.048596 8.872968 3.961544 0.000000 2.872304 7.876419 7.856082 9.779086 7.969750 5.978410 5.220985 6.910127 5.377867 4.679946 3.416022 7.037446 4.476988 6.118620 3.870494 2.157173 4.422557 6.082912 9.072780 5.295042 3.406098 1.082732 9.047866 2.153809 6.096528 4.648954 6.439524 7.587149 5.529150 4.821945 4.182191 6.969853 4.954222 2.472847 4.084068 6.916070 9.500033 5.638364 4.298395 0.000000 11.586643 3.135864 2.099113 2.153868 5.932064 5.294774 4.976657 4.488288 6.708810 6.185551 7.466323 5.536322 7.153120 7.772789 8.531470 7.810931 8.513689 9.042764 3.140989 9.377313 9.721780 9.089228 1.078871 9.948556 4.055998 5.057710 4.667419 5.164871 6.472443 6.072501 6.607955 7.761439 8.554519 7.225032 9.013561 9.887663 4.169573 10.429234 10.568359 9.523561 0.000000 C19H17ClN4 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048996 0.1259751 0.1173536 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= 638 RedAO= T EigKep= 1.12D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.79D-07 NBFU= 635 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= 652 649 650 652 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77831126469 -1413.77831126 1 1.408483384942e+03 -7.515381313132e+03 2.588973138305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12667 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 820000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.99D+02 6.28D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 5.49D+01 9.34D-01. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 4.56D-01 5.22D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 2.01D-03 3.08D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 5.96D-06 1.86D-04. 119 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 1.31D-08 9.60D-06. 43 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 1.93D-11 3.22D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 2.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 780 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.476 -52.796 330.651 54.357 52.231 333.333 430.662 -55.096 354.804 65.048 67.144 370.393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71133S Tue Jul 13 16:53:43 2021 -9.39861316e-01 3.78715569e-01 -1.41409289e+00 4.16476264e+02 -5.27961869e+01 3.30651108e+02 5.43565975e+01 5.22306045e+01 3.33333500e+02 -0.0010 -0.0009 -0.0005 2.6588 6.9282 7.9002 16.1796 32.9365 36.1266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0215 32.4168 36.1001 55.0428 67.4444 74.6558 82.7075 95.3609 124.2576 127.2410 137.6055 168.1784 203.5211 253.6400 264.1814 276.5735 295.3613 340.0307 371.6737 381.0461 391.4199 412.7229 416.0203 420.3223 448.8756 477.0688 523.2342 548.3793 608.7179 630.9809 634.7665 644.1533 644.8400 664.0861 685.7633 695.7819 709.4939 729.2586 738.5977 781.0662 791.0558 826.8741 833.5473 857.2690 868.2259 886.5662 889.2715 910.9060 912.6886 936.1537 957.8694 965.1961 984.3905 996.3291 1007.4317 1013.8239 1016.0453 1019.7277 1026.4690 1027.2339 1053.9611 1080.5787 1086.3776 1091.3907 1118.1306 1127.7589 1138.3043 1181.4964 1188.3315 1202.3393 1203.5994 1217.6350 1224.6207 1235.9021 1248.4876 1288.1612 1304.4300 1318.2795 1324.8352 1334.5308 1343.9288 1365.6439 1380.3092 1393.8757 1396.0214 1398.4507 1434.6261 1464.4841 1474.7337 1479.3648 1480.6018 1492.0974 1516.0193 1525.6193 1539.5392 1612.6813 1620.7512 1628.2484 1637.7418 2304.7980 3037.6999 3063.2721 3079.7512 3100.9696 3110.6991 3164.0324 3167.7728 3169.0458 3177.1143 3179.2579 3185.6329 3192.6211 3198.4276 3198.8853 3202.1991 3260.7618 3274.1883 7.5759 6.1132 10.4922 4.4418 6.1385 3.7167 4.8458 5.0886 8.6854 7.1725 6.7371 8.1326 4.9653 4.0797 4.7045 6.8025 3.2138 6.2858 3.5722 4.3043 2.8689 2.8838 2.7057 2.8843 4.6286 4.5797 3.4576 2.7332 4.6718 5.4770 5.1386 6.9241 4.7874 4.5103 3.4729 4.7626 1.7654 3.4128 3.4447 2.4060 4.0049 1.4917 1.2837 1.2551 2.4786 2.1298 1.5946 7.0619 1.4157 1.4250 1.7992 1.4282 1.3684 1.3773 3.4673 1.3941 5.7124 4.0280 4.2084 4.9519 2.3691 3.4739 2.4110 2.8087 1.6642 1.9789 1.4331 1.1038 1.8555 1.2137 1.9271 1.1989 2.7009 1.8681 1.9377 2.2978 1.4746 2.6547 4.4255 1.8219 2.5847 1.3525 1.4467 1.3206 1.8013 1.3702 2.4469 1.4254 2.1690 1.1028 2.0752 1.0980 2.3072 2.0574 3.4179 6.5821 5.4750 5.7822 5.4455 12.6779 1.0610 1.0670 1.0962 1.0602 1.1043 1.1086 1.0899 1.0864 1.0888 1.0897 1.0920 1.0947 1.0971 1.0943 1.0949 1.0954 1.0987 0.0011 0.0038 0.0081 0.0079 0.0165 0.0122 0.0195 0.0273 0.0790 0.0684 0.0752 0.1355 0.1212 0.1546 0.1934 0.3066 0.1652 0.4282 0.2907 0.3682 0.2590 0.2894 0.2759 0.3002 0.5495 0.6141 0.5577 0.4843 1.0199 1.2848 1.2199 1.6927 1.1729 1.1719 0.9623 1.3585 0.5236 1.0694 1.1072 0.8648 1.4766 0.6009 0.5255 0.5435 1.1008 0.9863 0.7430 3.4524 0.6948 0.7358 0.9726 0.7839 0.7813 0.8055 2.0733 0.8442 3.4745 2.4678 2.6125 3.0787 1.5505 2.3899 1.6765 1.9711 1.2258 1.4829 1.0941 0.9078 1.5438 1.0337 1.6448 1.0473 2.3865 1.6812 1.7796 2.2465 1.4783 2.7182 4.5765 1.9117 2.7505 1.4861 1.6240 1.5117 2.0684 1.5788 2.9672 1.8012 2.7793 1.4220 2.6803 1.4402 3.1242 2.8213 4.7730 10.0858 8.4736 9.0320 8.6055 39.6791 5.7685 5.8992 6.1260 6.0067 6.2959 6.5392 6.4438 6.4285 6.4753 6.4894 6.5295 6.5740 6.6123 6.5975 6.6152 6.8624 6.9397 1.3588 1.4889 1.6302 0.3262 0.7358 0.4582 0.7473 5.0495 8.3982 3.6207 0.9637 5.7648 1.6408 1.5132 1.1597 0.1282 1.1442 7.5915 1.7602 10.5673 3.6461 0.0399 0.7818 0.1253 5.5682 10.6759 46.6358 20.5020 11.0828 13.8960 6.0907 1.4058 7.0033 37.7213 48.5601 1.7227 89.4496 1.2532 34.7271 28.0054 8.4483 79.9477 13.1904 1.0138 9.8055 9.5724 37.8080 10.9165 10.6784 2.5392 5.5741 4.1558 0.4910 0.1605 10.2539 0.2888 4.7237 9.3499 31.3607 42.9356 13.6663 3.3306 12.7134 61.3616 12.7899 92.6882 20.1038 0.1372 1.3781 0.1533 1.6814 0.2890 4.9969 82.8190 6.1402 44.4530 6.2039 0.7838 4.6946 10.3316 9.0249 1.0306 7.2588 5.6576 28.9029 6.5980 7.4767 28.2908 16.5070 12.9785 16.9412 18.6894 117.9816 25.2401 112.8704 3.5296 0.5779 3.2193 8.1524 58.0611 37.4246 12.1019 36.5655 9.9006 30.6926 0.9335 12.0155 0.3178 7.3752 8.6458 19.5782 22.3395 6.8077 4.2599 1.7873 1.4151 6.4931 -0.00 0.16 0.17 0.03 0.05 0.05 0.11 0.06 0.07 0.02 0.16 0.13 -0.13 -0.15 -0.00 -0.03 -0.07 -0.06 -0.01 -0.08 -0.13 0.00 -0.01 -0.01 -0.03 -0.07 -0.08 0.02 -0.15 -0.14 0.01 -0.08 -0.06 -0.09 -0.11 -0.03 -0.02 -0.07 -0.08 -0.02 -0.05 -0.10 0.09 -0.06 -0.00 -0.07 -0.03 -0.05 -0.01 -0.06 -0.10 -0.00 -0.04 -0.12 -0.03 0.11 0.09 0.00 -0.04 -0.12 0.09 0.01 0.07 -0.08 0.04 0.02 0.10 0.13 0.12 0.00 0.06 0.08 0.00 -0.07 -0.17 -0.02 -0.03 -0.14 0.06 -0.02 -0.03 -0.05 -0.01 0.01 0.07 -0.25 -0.11 0.00 -0.16 -0.25 -0.03 -0.08 -0.07 -0.02 -0.05 -0.10 0.16 -0.10 -0.01 -0.13 -0.04 -0.09 -0.00 -0.06 -0.10 0.00 -0.03 -0.13 -0.10 0.11 0.08 0.01 -0.03 -0.13 0.15 0.03 0.11 -0.14 0.08 0.03 0.16 0.15 0.15 -0.09 -0.04 -0.02 0.02 -0.03 -0.02 0.06 -0.12 0.20 0.10 0.23 -0.06 0.15 -0.07 -0.09 0.01 -0.06 -0.03 -0.06 -0.05 -0.01 -0.01 -0.12 -0.08 0.03 -0.02 0.01 -0.08 0.03 0.01 -0.07 0.03 -0.01 0.08 -0.07 -0.06 0.00 0.02 0.02 0.07 -0.03 0.04 -0.09 0.03 -0.02 -0.06 0.02 -0.01 0.01 0.06 0.05 0.08 0.00 0.08 0.05 0.18 -0.17 0.05 0.05 0.09 -0.09 0.01 -0.03 -0.06 -0.00 -0.01 0.10 0.04 0.17 -0.08 -0.01 -0.02 -0.08 -0.09 -0.01 -0.09 -0.05 0.00 -0.01 -0.22 -0.05 -0.05 -0.11 -0.17 -0.08 0.07 -0.01 -0.10 0.03 0.07 -0.03 0.03 -0.01 0.09 -0.07 0.04 -0.10 0.04 -0.02 -0.05 0.01 0.00 -0.01 0.09 0.06 0.11 -0.01 0.11 0.03 0.29 -0.36 0.06 0.07 0.12 -0.10 0.01 -0.04 -0.06 -0.02 -0.01 0.13 0.02 0.31 0.20 0.25 -0.21 -0.07 -0.00 -0.04 -0.05 -0.02 0.01 0.01 0.16 -0.16 0.01 0.03 -0.00 -0.05 -0.07 0.05 -0.01 -0.07 0.11 -0.11 -0.07 -0.00 -0.08 -0.10 0.06 0.01 -0.08 0.13 0.02 -0.08 0.12 -0.02 -0.01 0.02 -0.10 -0.14 0.09 -0.06 -0.07 0.03 0.03 -0.05 0.08 0.03 -0.07 0.11 -0.11 -0.15 0.09 -0.07 -0.08 0.03 -0.04 0.10 -0.14 -0.09 -0.12 0.06 0.07 0.03 0.00 0.07 0.01 0.02 0.00 0.08 -0.06 0.10 0.08 -0.04 0.01 -0.04 0.11 -0.01 -0.12 0.12 -0.14 -0.11 0.02 -0.15 -0.06 -0.05 0.02 -0.06 0.12 0.03 -0.08 0.14 -0.12 -0.16 0.12 -0.04 -0.04 0.01 0.01 -0.06 0.10 0.02 -0.11 0.14 -0.13 -0.19 0.12 -0.06 -0.06 0.01 -0.05 0.14 -0.20 -0.10 -0.13 0.06 0.09 0.08 -0.05 0.09 0.04 -0.00 0.03 0.09 -0.05 0.02 -0.04 -0.03 -0.03 0.02 0.01 -0.01 0.05 -0.04 -0.02 0.03 -0.02 -0.05 -0.10 0.05 -0.03 -0.02 0.02 -0.03 -0.02 -0.01 -0.04 0.00 0.03 -0.02 0.01 0.02 -0.00 -0.05 0.00 -0.01 -0.06 0.02 -0.04 -0.06 0.03 -0.09 -0.02 0.08 0.11 0.12 -0.05 0.04 0.05 -0.07 -0.04 -0.15 0.10 -0.04 0.05 0.07 0.17 0.19 -0.07 -0.04 0.01 0.02 0.09 0.16 -0.01 0.05 0.06 -0.09 -0.04 -0.15 0.09 0.00 0.05 -0.06 0.01 -0.04 -0.01 -0.02 -0.02 -0.03 -0.04 -0.01 -0.01 -0.04 0.02 0.02 -0.05 0.01 0.05 0.01 -0.07 0.01 0.01 -0.05 -0.02 -0.19 -0.10 0.14 0.18 0.15 -0.10 0.07 0.12 -0.14 -0.08 -0.23 0.18 -0.10 0.02 0.11 0.28 0.28 -0.14 -0.05 -0.01 0.06 0.14 0.22 -0.03 0.08 0.14 -0.17 -0.07 -0.22 0.15 0.02 0.08 -0.09 0.08 0.01 -0.01 -0.02 0.03 -0.07 -0.05 -0.05 0.07 -0.16 -0.08 0.23 0.08 0.03 -0.14 -0.00 0.04 -0.11 0.02 0.03 -0.11 -0.02 0.03 -0.13 -0.02 0.04 -0.05 0.08 -0.00 -0.07 0.06 -0.03 -0.03 0.04 0.03 -0.12 -0.11 0.03 0.02 0.04 0.05 -0.02 0.08 -0.03 -0.02 0.05 -0.04 -0.01 -0.15 0.02 0.11 0.01 0.04 0.07 -0.09 0.00 0.03 -0.09 0.02 0.14 0.07 -0.02 -0.01 0.05 -0.03 -0.00 -0.13 -0.11 0.25 0.06 -0.02 -0.00 0.03 0.05 -0.16 -0.02 0.04 -0.10 -0.01 -0.01 -0.12 -0.02 0.03 -0.16 0.11 -0.00 -0.08 0.11 0.00 -0.09 -0.16 0.03 -0.00 0.12 0.06 -0.07 0.09 -0.02 -0.03 0.04 -0.04 -0.02 -0.22 0.01 0.17 0.06 0.04 0.09 -0.08 0.05 -0.05 -0.12 0.01 0.22 0.08 -0.02 -0.01 0.04 -0.03 0.00 -0.17 -0.18 0.39 -0.00 0.02 -0.01 0.02 0.01 -0.00 0.03 0.02 -0.03 0.00 -0.01 0.03 0.02 -0.02 -0.02 0.01 0.01 -0.02 -0.01 0.01 -0.04 0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.02 -0.00 0.02 0.00 0.02 -0.01 -0.02 0.07 0.08 -0.07 -0.08 -0.09 0.08 0.05 0.14 -0.11 -0.07 -0.12 0.12 0.04 0.05 -0.04 -0.11 -0.12 0.11 0.00 -0.02 0.03 -0.05 -0.06 0.05 0.06 0.15 -0.12 -0.07 -0.13 0.13 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.01 -0.07 -0.05 0.04 -0.03 0.04 0.01 -0.02 0.02 0.01 -0.01 0.02 0.03 -0.02 0.00 0.02 -0.01 0.14 0.15 -0.13 -0.13 -0.15 0.13 0.10 0.24 -0.20 -0.12 -0.23 0.22 0.09 0.10 -0.09 -0.19 -0.21 0.19 -0.01 -0.03 0.06 -0.07 -0.09 0.08 0.11 0.25 -0.21 -0.12 -0.24 0.22 0.03 0.02 -0.02 0.07 -0.01 0.01 -0.07 0.00 -0.02 -0.12 -0.06 0.08 -0.05 0.02 -0.05 -0.03 -0.00 0.00 -0.05 -0.01 0.02 -0.02 -0.01 0.00 -0.07 0.00 0.00 -0.05 0.00 0.02 0.03 -0.06 0.03 0.03 -0.07 0.05 -0.04 -0.01 0.01 0.06 0.12 -0.09 -0.10 -0.06 0.07 0.03 -0.08 0.06 0.04 -0.05 0.03 0.14 0.22 -0.17 -0.03 0.02 0.00 -0.03 0.05 -0.10 0.10 0.17 -0.13 0.04 -0.07 0.05 0.05 -0.04 0.02 -0.11 -0.04 0.06 0.05 -0.04 0.03 -0.00 0.00 -0.05 -0.06 0.01 0.01 -0.08 0.01 0.00 -0.06 0.00 0.00 0.05 -0.08 0.03 0.06 -0.06 -0.00 0.10 0.16 -0.12 -0.19 -0.16 0.16 0.03 -0.10 0.08 0.04 -0.05 0.03 0.24 0.33 -0.27 -0.07 -0.02 0.04 0.01 0.10 -0.18 0.17 0.25 -0.20 0.04 -0.07 0.06 0.05 -0.02 0.01 -0.14 -0.08 0.12 -0.01 -0.00 0.05 0.02 0.03 0.04 -0.16 -0.08 0.18 0.08 -0.03 -0.16 -0.11 -0.01 0.12 0.02 0.05 0.04 0.05 0.05 -0.02 0.05 0.11 0.09 0.01 0.03 0.02 0.02 -0.03 -0.09 0.03 -0.01 -0.09 -0.04 0.02 0.08 0.00 -0.03 0.04 -0.00 0.06 -0.02 0.07 0.03 -0.11 -0.01 -0.03 -0.06 -0.03 -0.09 0.04 -0.04 0.00 -0.02 0.16 0.06 -0.16 -0.06 -0.07 0.01 0.07 0.05 -0.08 -0.02 -0.02 -0.03 -0.12 -0.11 0.06 0.02 0.01 -0.03 0.05 0.06 0.02 0.12 0.07 -0.04 0.04 0.22 0.06 0.11 0.10 0.20 0.00 -0.11 -0.05 0.03 -0.04 -0.18 0.02 -0.04 0.06 0.01 0.11 -0.04 0.11 0.06 -0.14 -0.04 -0.06 -0.05 -0.04 -0.14 0.07 -0.05 0.02 -0.05 0.30 0.14 -0.30 -0.09 -0.12 0.02 0.10 0.08 -0.09 -0.06 -0.04 0.01 -0.23 -0.20 0.13 -0.02 0.06 0.03 0.02 -0.12 0.08 0.09 -0.08 0.02 0.10 0.01 -0.04 -0.12 0.56 -0.08 -0.02 -0.03 0.02 0.00 -0.03 0.00 0.02 -0.11 0.02 -0.01 0.01 0.01 -0.02 -0.14 -0.08 -0.02 -0.14 -0.08 -0.05 0.15 -0.02 -0.04 0.05 0.02 0.02 0.00 0.04 0.02 -0.12 -0.06 -0.08 -0.13 -0.06 -0.02 0.09 0.06 0.04 0.04 0.08 0.03 -0.07 0.04 0.02 0.09 0.08 0.03 -0.07 -0.03 -0.08 -0.08 -0.03 0.13 -0.00 -0.05 -0.03 -0.05 -0.02 0.01 -0.01 0.03 0.06 0.00 -0.02 0.04 -0.17 0.03 0.04 -0.11 -0.05 -0.05 -0.22 -0.04 0.01 -0.14 -0.18 -0.07 0.04 0.01 0.02 -0.02 0.04 0.06 -0.13 -0.07 -0.12 -0.15 -0.08 -0.04 0.12 0.06 0.07 0.03 0.10 -0.01 -0.08 0.06 0.03 0.12 0.10 0.07 -0.05 -0.02 -0.12 -0.07 -0.01 0.18 0.04 -0.10 -0.06 0.02 0.06 -0.06 0.11 -0.03 -0.09 0.10 -0.03 -0.12 0.00 0.06 0.40 0.12 -0.09 0.00 -0.03 0.12 0.07 -0.04 0.10 -0.08 0.06 0.06 -0.02 -0.08 0.13 -0.03 -0.10 -0.03 -0.02 -0.05 -0.09 0.13 0.02 0.05 0.04 -0.12 0.10 -0.03 -0.05 0.06 0.03 -0.00 -0.11 -0.05 -0.04 -0.08 0.10 -0.09 -0.02 0.03 -0.01 -0.06 -0.08 0.05 0.03 0.11 -0.02 -0.11 0.04 0.04 -0.10 -0.06 -0.00 -0.06 -0.13 0.04 0.02 -0.02 0.03 -0.06 0.06 -0.01 0.20 0.19 -0.06 0.07 -0.12 0.08 0.07 -0.13 0.07 0.09 -0.10 -0.16 0.02 -0.05 -0.11 -0.09 0.06 -0.16 0.16 -0.07 -0.04 0.09 0.06 -0.00 -0.13 -0.09 -0.07 -0.08 0.15 -0.11 -0.05 0.01 0.03 -0.12 -0.06 0.04 0.04 0.16 0.02 -0.21 0.07 0.07 -0.10 -0.09 -0.01 -0.04 -0.15 0.02 0.03 -0.00 0.11 -0.09 0.07 0.07 0.05 -0.01 0.05 0.04 0.07 -0.06 -0.02 0.20 -0.04 -0.06 0.03 0.08 -0.01 -0.04 0.09 -0.08 0.10 0.13 0.06 0.03 0.08 -0.03 -0.01 0.04 -0.07 -0.07 -0.08 0.03 0.06 0.02 -0.01 0.04 0.03 -0.02 0.01 0.08 -0.05 -0.10 -0.16 0.10 -0.11 -0.13 0.08 0.00 -0.02 -0.03 -0.03 0.03 -0.06 0.13 -0.00 0.02 -0.03 -0.03 -0.04 -0.13 -0.19 0.14 -0.13 -0.16 0.12 -0.02 -0.03 -0.01 -0.11 -0.13 0.10 -0.05 0.04 -0.13 -0.07 0.14 -0.09 0.13 0.23 0.02 0.13 0.12 0.16 -0.00 0.04 -0.07 0.06 0.05 -0.07 0.07 0.04 -0.02 0.01 0.12 -0.07 -0.11 -0.17 0.11 -0.11 -0.12 0.06 0.01 -0.06 -0.02 -0.05 0.04 -0.08 0.20 -0.00 0.03 -0.06 -0.07 -0.04 -0.13 -0.21 0.17 -0.13 -0.15 0.11 -0.08 -0.06 -0.03 0.04 -0.05 0.05 -0.05 -0.15 0.26 0.01 -0.08 0.12 0.13 0.01 -0.09 0.33 -0.12 -0.14 -0.13 0.04 0.02 -0.08 0.03 -0.01 0.00 -0.06 0.12 -0.12 0.07 -0.03 0.00 -0.06 0.01 0.02 -0.02 0.01 -0.04 0.00 -0.00 -0.13 0.08 -0.03 -0.13 0.08 -0.05 0.06 0.02 -0.02 0.05 0.02 -0.03 -0.14 0.07 -0.03 -0.15 0.08 -0.05 0.03 -0.10 0.12 -0.16 0.07 -0.04 0.08 0.06 -0.06 0.08 0.06 -0.07 0.10 0.02 -0.09 0.08 0.05 -0.05 -0.05 0.06 -0.08 -0.12 0.06 -0.00 0.08 -0.06 0.09 0.08 -0.07 0.10 0.02 -0.10 0.03 0.02 -0.06 -0.06 -0.13 0.07 -0.03 -0.13 0.09 -0.05 0.06 0.01 -0.02 0.06 0.02 -0.02 -0.14 0.05 -0.03 -0.15 0.08 -0.05 0.02 -0.13 0.18 -0.17 0.05 -0.04 0.08 0.08 -0.07 0.08 0.08 -0.08 0.16 0.09 -0.23 0.00 0.05 0.04 -0.05 -0.11 -0.09 0.07 -0.10 -0.06 -0.05 0.06 0.03 0.01 -0.13 0.14 0.03 0.12 0.06 0.03 0.11 0.11 -0.05 -0.12 -0.10 0.05 0.15 0.05 -0.00 0.00 0.01 0.00 -0.06 -0.06 0.08 0.09 0.05 0.10 0.09 0.04 -0.02 0.17 0.00 0.01 -0.06 -0.05 -0.01 -0.07 -0.05 0.05 -0.02 -0.00 -0.09 0.06 -0.04 -0.12 -0.02 -0.05 -0.07 -0.05 -0.02 0.01 -0.06 -0.03 -0.02 -0.07 -0.03 0.07 0.01 0.02 -0.00 -0.06 -0.03 0.04 0.15 0.17 0.12 0.09 0.09 -0.15 -0.31 -0.00 -0.02 -0.12 -0.35 -0.09 -0.04 0.05 0.06 0.01 -0.04 0.17 0.09 0.06 -0.04 0.24 -0.00 0.02 -0.07 -0.06 -0.02 -0.07 -0.06 0.09 -0.10 -0.00 -0.17 0.05 -0.07 -0.23 -0.01 -0.07 -0.13 -0.15 -0.03 0.02 -0.06 -0.03 -0.03 -0.07 -0.03 0.16 0.05 0.06 0.01 -0.09 -0.07 -0.06 -0.02 0.01 -0.04 -0.01 0.00 -0.05 0.04 -0.01 0.02 0.09 -0.00 -0.01 -0.02 0.04 -0.11 -0.01 -0.12 -0.04 -0.02 0.03 0.08 0.08 0.03 -0.01 -0.15 -0.09 -0.02 -0.02 0.06 0.01 -0.06 0.04 0.15 0.07 -0.01 0.09 0.12 -0.03 0.03 0.01 0.07 -0.05 0.03 0.04 0.09 -0.05 0.00 0.02 0.01 -0.02 -0.07 0.01 0.00 -0.02 -0.13 0.04 0.03 0.08 0.08 -0.01 0.11 0.04 -0.03 0.03 -0.01 0.01 0.10 0.06 -0.11 -0.09 -0.29 -0.22 0.13 -0.13 -0.06 -0.02 0.03 -0.03 -0.02 0.03 0.11 -0.34 -0.04 -0.06 -0.17 -0.32 0.23 0.11 -0.02 0.10 0.18 -0.05 0.06 -0.02 0.08 -0.07 0.02 0.03 0.10 -0.10 0.01 -0.04 0.01 -0.05 -0.10 0.01 0.00 -0.12 -0.25 0.10 0.05 0.09 0.09 -0.03 0.14 0.03 -0.00 0.05 -0.02 -0.01 0.05 0.09 -0.03 0.05 0.06 -0.09 0.07 0.03 -0.03 0.01 -0.03 0.00 0.00 -0.04 -0.03 -0.04 -0.01 -0.07 -0.05 0.08 -0.02 0.01 0.04 0.07 0.01 -0.12 -0.04 0.02 0.16 -0.03 -0.09 0.05 -0.05 -0.01 -0.01 0.10 0.08 -0.16 0.17 0.04 -0.12 -0.05 -0.06 -0.02 0.03 -0.08 0.00 0.03 0.03 -0.03 0.09 -0.03 0.02 -0.01 0.03 0.04 -0.03 -0.11 0.12 0.00 -0.03 -0.11 0.06 -0.04 -0.11 -0.07 0.04 -0.03 0.04 -0.03 -0.13 -0.06 -0.04 0.07 -0.12 -0.09 0.11 0.02 0.04 0.02 -0.06 0.02 0.10 -0.11 0.19 0.10 0.03 0.05 0.33 0.14 0.14 -0.22 0.25 0.06 -0.18 -0.09 -0.06 0.00 0.05 -0.09 0.04 -0.01 0.07 -0.01 0.10 -0.06 0.07 0.02 0.01 0.06 -0.15 -0.22 0.28 -0.02 -0.02 -0.15 0.10 -0.03 -0.14 -0.10 0.03 -0.07 0.05 0.04 -0.02 -0.19 -0.13 0.20 -0.14 -0.06 0.11 -0.06 0.10 -0.09 0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.10 0.01 -0.05 -0.07 -0.02 0.03 0.02 -0.05 -0.02 0.04 0.14 -0.11 0.08 0.18 -0.16 -0.01 0.01 -0.01 0.05 -0.03 -0.04 0.08 -0.05 -0.01 0.05 0.10 -0.09 0.06 0.09 -0.09 0.04 -0.03 0.00 0.09 -0.04 0.02 -0.17 -0.03 0.10 0.07 -0.05 0.04 -0.04 -0.09 0.08 -0.04 -0.11 0.09 -0.04 0.08 -0.07 -0.06 -0.16 0.13 0.09 0.04 0.06 0.19 -0.03 -0.06 -0.03 -0.03 0.02 0.01 -0.03 0.00 0.02 0.21 -0.13 -0.04 0.14 0.01 0.05 -0.03 -0.04 0.11 -0.07 -0.02 0.08 0.16 -0.14 0.09 0.15 -0.13 0.02 -0.00 0.01 0.10 -0.04 0.03 -0.23 -0.06 0.14 0.05 -0.05 0.08 -0.07 -0.13 0.11 -0.07 -0.17 0.14 0.04 0.17 -0.19 -0.03 -0.03 -0.06 0.02 0.02 -0.02 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.04 -0.05 0.02 -0.00 0.01 0.02 0.15 -0.03 0.19 -0.00 -0.01 0.01 -0.01 -0.03 -0.11 0.00 -0.12 -0.00 0.02 -0.01 -0.03 -0.04 0.10 0.02 -0.03 0.04 -0.12 0.05 -0.02 -0.09 0.04 -0.00 0.00 -0.04 0.03 -0.02 -0.05 0.08 -0.03 0.02 -0.02 0.02 0.02 0.01 -0.01 -0.05 0.02 0.06 0.02 0.03 0.08 -0.06 0.04 0.07 -0.01 -0.00 0.00 -0.04 0.04 0.09 0.17 0.12 0.45 0.39 -0.16 0.15 -0.01 -0.04 0.02 -0.03 -0.00 -0.02 -0.05 -0.32 0.09 -0.06 -0.15 -0.20 -0.07 0.05 -0.15 0.10 -0.04 -0.12 0.08 -0.03 0.00 -0.09 0.02 -0.05 -0.08 0.14 -0.03 0.06 -0.05 0.08 0.03 0.01 -0.01 -0.08 -0.00 0.15 0.06 0.03 0.12 -0.10 0.05 0.08 -0.02 -0.01 0.01 0.12 0.02 0.03 0.08 0.05 -0.15 0.09 0.01 -0.09 0.00 -0.04 0.06 0.07 0.09 0.01 -0.06 -0.14 0.10 -0.09 -0.14 0.02 -0.03 -0.05 0.11 -0.03 0.00 0.03 -0.11 -0.03 0.01 -0.01 0.15 -0.09 -0.09 -0.17 0.13 0.00 0.09 -0.03 -0.02 0.08 -0.05 0.01 0.15 -0.08 0.06 0.11 -0.10 -0.03 0.06 -0.03 -0.05 0.05 -0.05 0.06 0.03 -0.09 -0.12 -0.01 0.02 -0.05 -0.06 0.02 -0.00 -0.10 0.02 0.03 -0.04 0.05 -0.02 -0.18 0.10 -0.09 -0.17 -0.02 -0.13 -0.09 0.02 -0.10 0.07 0.10 -0.09 -0.04 0.23 -0.10 -0.04 0.02 -0.27 -0.05 0.05 0.02 0.11 -0.05 -0.01 0.14 -0.07 0.04 0.21 -0.14 0.15 0.19 -0.11 0.01 0.05 -0.05 -0.04 0.06 -0.05 0.06 0.05 -0.13 -0.18 -0.08 0.07 -0.12 -0.08 -0.01 -0.01 -0.12 0.03 0.00 -0.09 0.14 0.09 -0.04 0.00 0.04 0.10 0.09 -0.06 0.12 0.05 0.05 -0.06 -0.02 -0.07 -0.03 -0.06 -0.01 -0.01 -0.05 -0.05 -0.03 0.07 -0.04 -0.10 -0.11 0.01 0.04 0.05 -0.10 0.02 0.03 -0.06 -0.03 -0.08 0.05 0.00 -0.11 0.03 0.01 0.05 -0.02 0.05 0.05 0.02 -0.01 -0.03 -0.05 -0.01 -0.09 0.03 -0.02 0.02 -0.03 0.02 -0.00 0.11 0.02 0.07 0.01 -0.01 -0.02 0.02 0.04 0.05 -0.07 0.02 0.01 -0.06 -0.00 -0.03 0.01 0.01 0.08 -0.05 -0.01 0.14 0.00 -0.10 0.07 0.06 -0.49 -0.04 -0.23 -0.07 -0.43 -0.19 0.11 0.01 -0.07 0.03 0.14 0.06 -0.00 0.09 -0.04 0.06 0.06 0.10 -0.05 -0.05 -0.07 0.01 -0.14 0.05 -0.06 0.02 -0.06 0.03 -0.02 0.21 -0.00 0.12 0.01 -0.02 -0.05 0.05 0.06 0.05 -0.15 0.06 0.03 -0.15 -0.03 -0.09 0.14 -0.07 0.02 -0.02 -0.05 -0.06 0.04 -0.06 -0.04 -0.03 0.03 0.02 0.05 0.00 0.05 0.00 0.05 0.03 -0.08 0.09 0.00 0.03 0.07 0.07 0.00 -0.03 -0.06 -0.12 0.14 -0.01 -0.11 -0.07 -0.09 -0.04 0.06 0.07 -0.03 -0.05 -0.05 0.02 -0.07 -0.02 -0.02 -0.07 0.00 -0.11 -0.07 -0.09 -0.02 -0.01 -0.00 0.05 -0.04 0.02 -0.06 -0.01 -0.05 0.05 0.01 0.01 0.03 0.08 0.05 -0.09 0.05 -0.01 0.04 0.00 0.02 0.05 0.10 0.04 -0.12 0.02 0.01 -0.08 0.11 -0.01 -0.03 0.31 0.02 0.16 0.06 0.26 -0.25 0.36 -0.07 0.02 0.18 0.23 -0.06 -0.05 -0.06 0.04 -0.12 -0.02 0.08 -0.18 0.01 -0.16 -0.09 -0.11 -0.06 0.02 0.01 0.07 -0.06 0.05 -0.12 0.01 -0.07 0.07 0.05 0.02 0.06 0.10 0.07 -0.22 0.12 0.02 0.09 0.02 0.06 -0.08 -0.00 -0.05 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.02 0.02 -0.05 -0.01 -0.07 -0.01 0.05 -0.09 -0.00 0.01 0.03 0.04 -0.01 0.01 0.05 0.08 0.09 0.10 0.08 -0.08 -0.05 -0.00 -0.11 -0.02 0.02 0.05 0.03 -0.02 0.06 0.01 0.09 -0.09 -0.03 0.01 -0.01 -0.07 0.01 0.02 -0.00 -0.04 0.04 -0.02 -0.02 -0.01 -0.01 -0.06 -0.01 -0.00 0.08 0.03 0.03 -0.04 0.03 0.07 0.01 0.00 0.01 -0.03 0.05 0.07 0.07 -0.05 0.00 0.02 -0.15 0.03 0.01 0.19 -0.01 0.05 0.02 0.20 -0.04 0.47 -0.04 0.18 0.13 0.53 0.05 0.06 0.03 -0.02 0.11 -0.00 0.13 -0.12 -0.04 -0.06 0.01 -0.18 0.05 0.00 -0.02 -0.05 0.06 -0.05 -0.04 -0.00 -0.02 -0.08 -0.05 0.00 0.20 0.08 0.08 -0.09 0.05 0.08 0.03 0.01 0.02 0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.03 -0.01 -0.10 -0.11 0.12 0.10 0.13 -0.09 0.01 0.04 -0.04 -0.03 -0.06 0.05 0.11 0.12 -0.10 -0.11 -0.11 0.10 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.03 -0.04 0.04 0.02 0.05 -0.04 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 0.01 0.05 0.07 -0.06 -0.01 0.00 0.05 -0.01 0.02 0.01 0.04 -0.01 0.03 -0.02 -0.01 0.02 0.01 -0.23 -0.26 0.25 0.24 0.30 -0.23 0.03 0.09 -0.08 -0.06 -0.12 0.11 0.25 0.25 -0.23 -0.25 -0.24 0.21 -0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.07 -0.11 0.10 0.04 0.10 -0.09 0.01 0.01 -0.00 -0.04 0.01 -0.02 0.02 0.04 0.01 -0.01 0.05 0.00 0.01 -0.03 -0.00 0.06 0.04 0.14 0.02 0.01 0.08 -0.06 0.05 -0.08 -0.05 -0.11 -0.02 -0.01 -0.06 -0.04 0.05 0.05 0.00 0.04 -0.02 -0.01 0.04 0.03 0.14 -0.07 -0.05 -0.03 0.03 -0.03 -0.08 0.03 -0.05 0.01 0.04 0.03 -0.04 -0.02 0.05 -0.04 0.00 -0.05 0.01 0.04 0.02 0.01 -0.01 0.01 0.01 0.05 0.02 -0.02 -0.01 -0.02 0.04 -0.03 -0.01 -0.01 -0.01 -0.00 0.02 -0.08 -0.08 -0.35 -0.28 0.24 -0.07 -0.09 -0.45 0.09 -0.18 -0.09 -0.34 0.05 0.15 -0.04 0.11 0.07 0.10 -0.15 -0.06 -0.05 0.09 -0.02 -0.12 0.03 -0.07 0.02 0.04 0.09 -0.12 -0.01 0.11 -0.07 0.02 -0.09 0.07 0.08 0.01 0.02 -0.01 0.04 0.04 0.11 0.08 -0.04 -0.02 -0.04 0.06 -0.06 -0.03 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 0.01 -0.00 0.02 0.02 0.03 0.00 0.00 0.01 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.02 -0.01 0.00 -0.04 -0.02 -0.04 0.05 0.04 0.05 -0.02 -0.09 -0.12 0.14 0.06 0.14 -0.10 0.05 0.02 -0.03 -0.03 -0.03 0.04 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.04 0.12 -0.13 -0.06 -0.14 0.10 0.01 0.00 0.00 0.01 -0.01 -0.02 0.01 0.03 0.08 0.07 -0.04 0.01 0.02 0.12 -0.03 0.06 0.03 0.09 0.01 -0.13 0.02 -0.04 -0.04 -0.11 -0.05 -0.09 0.10 0.08 0.10 -0.06 -0.18 -0.27 0.29 0.16 0.30 -0.21 0.09 0.06 -0.06 -0.09 -0.07 0.07 -0.02 -0.00 -0.00 0.01 -0.01 -0.01 0.10 0.27 -0.29 -0.11 -0.31 0.23 0.02 0.01 0.00 0.05 -0.02 0.03 -0.01 -0.00 0.03 -0.04 0.01 0.03 -0.01 0.01 -0.02 -0.00 0.06 0.10 0.10 -0.09 0.01 0.17 -0.10 -0.05 -0.00 -0.03 -0.02 -0.00 -0.06 0.03 0.01 0.08 -0.12 -0.02 0.10 -0.05 0.20 -0.14 0.05 -0.01 0.08 -0.03 -0.04 -0.01 -0.05 -0.10 -0.05 0.09 -0.06 -0.05 0.07 -0.06 0.07 -0.01 -0.03 0.05 -0.08 -0.02 0.00 0.03 -0.14 0.03 -0.00 -0.05 0.01 -0.01 -0.02 -0.03 0.00 -0.02 0.02 -0.01 0.07 0.14 -0.15 0.12 -0.10 0.17 0.33 -0.14 -0.09 0.00 -0.10 0.00 -0.04 -0.03 -0.07 0.03 0.15 -0.16 -0.09 0.07 0.01 -0.02 0.13 -0.11 -0.06 0.04 -0.05 -0.19 -0.20 0.24 -0.10 -0.19 0.22 -0.02 0.05 -0.03 0.06 0.08 -0.09 -0.02 -0.01 0.05 -0.17 -0.00 0.04 -0.14 -0.10 0.05 -0.09 -0.16 0.12 -0.02 0.02 -0.04 0.02 0.00 -0.00 -0.02 -0.03 0.02 -0.04 -0.02 0.03 -0.03 0.04 -0.02 -0.05 0.03 0.11 0.14 -0.02 -0.03 -0.06 -0.04 0.04 0.08 0.08 -0.02 0.07 0.00 -0.05 -0.05 -0.10 0.10 -0.05 -0.09 0.07 0.36 -0.03 -0.06 -0.05 0.02 -0.01 -0.01 -0.03 -0.06 0.02 0.05 -0.05 0.01 0.04 -0.05 -0.07 0.03 0.00 -0.04 -0.04 -0.02 -0.06 -0.01 0.03 -0.05 0.08 -0.05 0.00 0.02 -0.02 -0.00 0.03 -0.03 -0.01 0.03 -0.02 -0.07 -0.12 0.11 -0.09 -0.17 -0.11 -0.21 0.04 0.06 0.11 0.33 -0.11 0.17 0.07 0.22 -0.04 -0.16 0.12 -0.02 -0.10 0.01 -0.13 0.01 -0.03 -0.05 -0.04 -0.03 0.08 0.18 -0.17 0.06 0.18 -0.17 -0.08 -0.01 0.02 -0.03 -0.08 0.05 -0.10 -0.02 0.05 -0.02 0.12 -0.05 0.07 0.15 -0.13 0.06 0.17 -0.15 0.02 0.06 -0.05 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.02 -0.01 -0.03 0.01 -0.00 0.02 0.03 -0.01 0.02 -0.02 -0.00 -0.01 -0.03 0.02 0.03 -0.05 0.04 0.19 0.19 -0.16 -0.02 -0.01 0.02 0.03 0.05 -0.04 -0.06 -0.11 0.06 0.01 0.02 -0.00 0.02 0.02 -0.02 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.08 -0.07 0.07 -0.09 -0.09 0.07 -0.02 0.02 -0.00 0.09 0.13 -0.11 0.01 -0.03 0.02 0.01 -0.02 0.02 -0.03 0.02 -0.01 0.04 0.05 -0.04 -0.01 0.00 0.08 0.03 -0.10 0.03 0.00 -0.08 0.05 -0.00 -0.05 0.00 -0.03 -0.02 0.02 -0.06 -0.02 0.02 -0.16 -0.15 0.15 -0.15 -0.14 0.13 -0.01 -0.09 0.08 -0.02 -0.08 0.07 -0.26 -0.30 0.26 -0.28 -0.30 0.26 -0.03 0.02 -0.01 0.14 0.18 -0.16 -0.02 -0.11 0.10 -0.03 -0.11 0.10 -0.03 0.02 -0.00 0.04 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.03 0.02 -0.01 0.01 0.00 -0.00 0.13 -0.01 -0.06 0.00 -0.03 -0.01 0.03 0.03 -0.02 0.06 0.04 -0.08 -0.07 -0.12 0.13 -0.10 -0.08 0.08 0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.07 -0.00 0.02 -0.05 0.00 0.03 -0.00 -0.01 0.02 -0.02 0.00 0.01 -0.00 0.00 0.00 0.01 0.02 -0.01 -0.03 0.07 -0.07 -0.01 0.06 -0.06 -0.01 -0.00 -0.00 -0.09 -0.11 0.09 0.13 0.09 0.18 0.35 -0.11 -0.10 -0.03 -0.17 0.04 -0.03 -0.02 -0.16 0.10 0.17 -0.14 0.15 0.07 0.08 -0.01 -0.02 0.03 -0.04 -0.01 0.02 -0.01 0.20 -0.14 0.04 0.20 -0.14 -0.04 -0.05 0.05 -0.04 -0.03 0.04 -0.01 0.00 0.00 0.00 0.01 -0.02 0.07 0.30 -0.30 0.12 0.30 -0.27 -0.01 -0.00 -0.00 0.06 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.00 0.02 -0.08 0.03 0.04 -0.08 0.01 0.06 -0.23 -0.10 0.02 -0.03 0.04 0.07 -0.01 -0.00 0.11 -0.09 0.05 0.04 0.01 0.01 -0.07 0.36 -0.04 0.05 0.01 0.04 -0.02 0.02 -0.05 -0.05 0.01 -0.05 -0.07 0.07 0.01 0.04 0.01 0.08 -0.06 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.06 -0.02 -0.07 -0.02 -0.04 -0.09 0.02 0.01 -0.02 0.01 0.00 -0.07 0.04 -0.05 0.08 -0.31 -0.41 -0.21 -0.00 -0.09 0.02 0.03 0.02 0.01 -0.03 0.10 0.17 0.19 -0.08 0.02 -0.08 0.38 -0.01 -0.01 0.04 -0.08 0.04 -0.01 -0.14 0.02 -0.00 -0.14 0.02 -0.00 0.04 -0.08 0.11 -0.06 -0.04 0.08 -0.01 0.02 -0.02 -0.04 0.01 -0.08 -0.09 -0.07 0.01 -0.08 -0.05 0.05 -0.02 0.00 0.01 -0.08 0.02 -0.03 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.02 -0.00 0.01 -0.00 -0.02 0.01 0.02 -0.04 0.01 -0.04 -0.07 -0.03 0.01 -0.03 0.03 0.02 -0.07 -0.06 -0.16 0.07 -0.13 -0.08 0.02 0.00 0.02 0.10 -0.03 0.12 -0.15 -0.05 -0.15 -0.01 -0.16 0.09 0.02 0.14 0.04 -0.06 0.01 0.17 0.02 0.19 -0.12 0.17 0.07 0.00 0.02 -0.02 -0.02 0.07 0.07 0.13 0.02 0.04 0.08 -0.05 -0.06 -0.01 0.01 -0.00 0.11 -0.08 0.06 -0.11 -0.09 0.22 0.18 -0.09 -0.09 0.03 0.02 0.01 0.01 -0.03 0.08 -0.13 0.16 -0.17 -0.20 0.07 0.01 0.01 -0.13 -0.12 -0.10 -0.07 -0.17 0.20 0.02 0.08 0.18 0.01 0.06 0.12 0.07 0.20 -0.02 0.15 0.15 0.01 0.04 -0.05 -0.06 -0.10 -0.16 0.12 0.10 -0.08 0.11 0.06 -0.14 -0.01 0.01 -0.00 -0.06 0.01 -0.02 -0.02 -0.03 0.05 0.02 0.04 -0.05 -0.02 -0.02 0.04 -0.01 -0.04 0.02 -0.02 -0.06 0.02 -0.01 -0.10 -0.04 -0.04 -0.06 0.09 0.04 0.05 0.07 -0.11 0.05 -0.13 -0.07 0.02 0.01 0.04 0.20 -0.06 -0.08 0.17 0.08 0.14 0.01 0.13 0.07 0.02 0.13 0.01 -0.04 0.03 -0.14 -0.00 -0.13 0.09 -0.17 -0.08 0.03 0.04 -0.05 -0.02 -0.03 -0.08 0.11 0.02 0.02 0.06 -0.04 -0.07 -0.01 -0.00 0.01 0.08 -0.08 0.05 -0.05 -0.09 0.18 0.20 -0.09 -0.11 -0.01 0.03 0.06 -0.03 -0.06 0.18 -0.06 0.22 -0.21 -0.16 0.06 0.09 -0.03 0.12 0.16 0.02 0.07 0.18 0.15 0.04 0.07 0.14 0.03 0.05 -0.09 -0.13 -0.13 -0.01 -0.19 -0.11 0.08 0.10 -0.16 -0.00 0.09 0.13 0.10 0.10 -0.11 0.10 0.07 -0.15 -0.01 -0.00 0.01 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.02 0.00 0.02 -0.02 -0.00 0.00 -0.04 -0.03 0.02 -0.01 0.01 0.03 -0.01 0.01 -0.05 -0.02 -0.06 -0.02 -0.07 -0.09 -0.03 0.07 -0.00 0.01 0.02 0.03 0.01 -0.01 -0.01 -0.24 -0.08 -0.19 0.30 -0.22 -0.08 -0.00 0.01 0.01 -0.00 -0.02 -0.02 -0.00 0.01 -0.00 -0.03 0.01 -0.01 -0.25 0.22 0.08 0.28 0.06 0.21 -0.01 0.00 -0.00 0.03 0.06 0.11 -0.02 -0.07 0.02 0.06 -0.01 -0.06 0.02 -0.00 0.00 0.01 -0.01 0.01 -0.02 -0.08 -0.04 -0.09 -0.03 -0.12 -0.01 0.02 0.02 -0.02 0.02 0.00 -0.11 -0.15 -0.21 0.26 -0.21 -0.13 0.02 -0.02 0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.01 -0.03 0.02 -0.01 -0.15 0.27 0.11 0.17 0.15 0.22 -0.01 0.01 -0.00 0.03 -0.01 0.01 -0.09 -0.11 0.19 0.07 0.10 -0.15 -0.06 -0.07 0.11 -0.06 -0.00 -0.02 -0.08 0.00 0.04 0.02 0.06 0.00 -0.08 -0.09 0.16 -0.06 0.03 -0.05 0.09 0.01 -0.01 0.03 -0.01 0.01 0.17 -0.04 -0.10 0.01 -0.05 -0.08 -0.02 0.03 -0.02 -0.05 -0.02 -0.05 -0.01 0.01 0.01 0.01 -0.03 -0.00 -0.02 0.05 0.06 0.09 0.10 -0.17 0.07 -0.01 0.02 -0.05 0.00 -0.03 -0.02 0.03 0.03 -0.01 -0.01 0.02 -0.05 0.02 -0.01 0.06 0.13 -0.01 0.05 0.05 0.00 -0.02 -0.02 0.12 -0.03 -0.09 0.22 0.09 -0.01 -0.00 0.12 0.01 -0.05 0.00 -0.08 -0.04 0.01 -0.07 -0.01 -0.08 0.00 -0.04 -0.05 0.01 -0.03 -0.09 0.00 0.05 -0.09 0.01 0.08 0.28 0.33 -0.56 0.05 -0.05 -0.00 -0.02 0.01 -0.01 -0.00 0.03 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.10 0.12 -0.03 0.05 -0.07 -0.10 -0.01 0.06 0.01 -0.00 -0.06 0.13 0.02 -0.04 -0.01 0.08 0.05 0.21 -0.05 -0.04 0.12 -0.09 0.05 -0.01 0.01 0.05 -0.00 -0.00 0.00 -0.17 -0.05 0.04 0.00 0.03 0.14 -0.01 -0.11 -0.04 0.02 0.00 -0.00 -0.01 0.01 -0.01 0.04 0.08 0.06 0.02 -0.06 -0.11 0.01 0.10 -0.09 -0.16 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.01 -0.01 -0.06 0.05 -0.03 0.01 0.00 -0.01 -0.05 -0.04 -0.06 -0.15 0.12 0.08 0.21 -0.14 -0.02 0.25 -0.05 -0.14 -0.06 -0.17 0.14 0.01 0.00 -0.16 -0.03 0.11 0.02 -0.05 0.07 -0.07 0.03 -0.00 0.00 -0.02 -0.00 -0.00 0.25 0.06 -0.07 0.24 0.03 -0.13 0.06 0.25 -0.36 -0.12 0.09 -0.04 0.01 -0.03 0.02 -0.03 -0.03 0.01 -0.01 0.09 -0.08 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.07 -0.09 0.16 -0.08 -0.12 0.19 0.03 0.01 0.05 -0.01 0.02 -0.03 0.00 -0.07 -0.03 0.01 0.05 -0.09 -0.04 0.03 -0.01 -0.02 -0.03 0.01 -0.01 -0.00 0.00 -0.02 0.00 0.06 -0.01 -0.01 -0.03 -0.00 0.03 0.03 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.00 0.03 0.03 0.05 0.05 -0.09 0.04 -0.03 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.10 0.11 -0.19 0.01 0.01 -0.00 0.00 -0.04 0.02 0.03 -0.10 -0.02 0.01 0.04 -0.09 0.03 0.05 -0.10 -0.01 0.05 -0.03 -0.04 -0.03 0.11 0.02 -0.02 -0.00 0.02 0.00 0.02 0.01 0.01 0.00 0.02 0.00 0.00 -0.05 0.02 -0.02 -0.05 0.04 -0.00 0.17 0.17 -0.30 0.04 -0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.03 0.02 0.30 0.35 -0.60 0.01 -0.00 0.00 0.06 0.10 -0.15 -0.05 -0.08 0.13 -0.01 -0.04 0.06 -0.07 -0.04 -0.11 -0.02 -0.06 0.10 -0.00 0.16 0.06 -0.13 -0.09 0.19 0.08 -0.07 0.03 0.06 0.08 -0.04 0.04 0.02 -0.02 0.05 0.01 -0.14 0.05 0.05 0.06 0.03 -0.06 -0.09 -0.02 -0.05 -0.00 -0.03 -0.01 0.03 0.02 0.04 0.10 -0.00 -0.08 -0.07 0.01 -0.02 0.01 -0.09 0.08 -0.04 0.01 0.00 -0.04 -0.01 0.04 -0.01 0.06 0.05 -0.09 -0.05 -0.02 0.02 -0.01 0.11 -0.04 -0.05 0.24 0.05 -0.23 0.00 0.21 -0.22 -0.08 0.27 0.05 -0.10 0.04 0.11 0.07 -0.26 -0.06 0.05 0.01 -0.06 -0.02 -0.06 -0.04 -0.03 -0.00 -0.06 -0.02 0.01 0.07 -0.11 0.11 0.07 -0.16 0.07 -0.01 -0.08 0.12 -0.11 0.06 -0.02 0.06 0.07 -0.07 0.04 0.08 -0.06 0.15 0.16 -0.28 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.02 -0.02 -0.05 -0.07 0.06 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.05 0.05 -0.03 0.04 0.04 -0.04 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.08 -0.08 0.08 -0.08 -0.09 0.07 0.01 -0.00 -0.01 0.03 0.05 -0.04 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.01 -0.00 0.01 -0.02 -0.01 0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.29 0.31 -0.26 0.30 0.32 -0.29 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.10 0.10 -0.09 0.11 0.11 -0.10 0.02 0.01 -0.02 0.32 0.38 -0.33 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.00 0.02 -0.01 -0.00 -0.02 0.00 -0.00 -0.02 0.01 -0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.03 0.03 0.07 -0.02 -0.01 -0.02 0.03 -0.02 0.01 0.01 0.04 0.10 0.17 -0.16 -0.01 -0.00 0.01 -0.03 -0.03 -0.02 -0.02 0.02 0.04 -0.04 -0.11 0.05 -0.05 -0.08 0.08 -0.01 -0.01 -0.04 -0.00 0.04 0.03 -0.01 0.01 0.01 0.03 -0.04 0.02 0.06 0.09 -0.11 0.04 0.12 -0.08 -0.02 0.01 -0.01 -0.10 -0.15 0.13 0.00 -0.11 -0.17 -0.21 0.03 0.08 0.07 -0.01 -0.01 0.07 -0.02 -0.00 -0.03 -0.11 0.10 -0.15 -0.02 -0.08 0.02 -0.02 -0.01 0.02 0.01 0.02 -0.17 -0.36 0.28 -0.20 -0.36 0.31 -0.02 0.07 -0.07 -0.02 0.08 -0.04 -0.04 0.01 0.00 0.05 -0.01 -0.01 0.12 0.15 -0.14 0.08 0.16 -0.12 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.12 -0.01 0.09 0.08 0.01 -0.02 0.07 -0.04 0.01 0.02 0.01 0.02 -0.04 0.02 -0.01 -0.00 -0.01 0.00 -0.18 0.19 -0.15 0.02 -0.08 0.05 -0.01 -0.01 0.03 0.02 0.04 -0.04 -0.02 -0.02 0.04 0.07 0.06 0.03 0.04 -0.03 -0.09 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.05 0.04 0.07 0.02 -0.06 -0.06 0.03 -0.04 -0.03 -0.03 0.08 -0.05 0.02 0.03 -0.02 0.01 0.02 -0.03 0.07 -0.05 0.03 -0.02 -0.04 0.04 0.01 0.01 -0.04 -0.06 -0.04 0.02 -0.15 0.13 -0.15 -0.15 0.19 -0.15 -0.03 -0.04 0.05 -0.05 -0.02 0.01 -0.12 -0.07 0.11 -0.13 -0.13 0.05 -0.04 -0.10 0.09 -0.05 -0.11 0.09 -0.10 -0.29 0.27 -0.11 -0.33 0.23 0.18 0.01 -0.12 -0.25 -0.17 0.17 0.01 0.02 -0.01 -0.00 0.02 -0.02 0.04 -0.08 0.05 0.01 -0.00 0.00 -0.04 0.02 0.01 0.03 0.01 0.01 0.03 -0.02 0.01 0.01 0.01 0.02 -0.03 0.02 -0.02 -0.05 -0.03 -0.02 -0.12 0.04 -0.01 0.13 0.12 -0.11 -0.03 -0.02 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.03 -0.04 0.07 -0.04 -0.08 0.02 0.01 -0.03 -0.03 0.01 0.03 0.04 0.03 0.02 0.03 0.01 -0.03 -0.03 0.01 -0.02 -0.01 -0.09 -0.06 0.06 0.02 -0.03 -0.04 0.02 0.04 0.04 0.03 -0.02 0.01 -0.05 0.00 -0.01 -0.03 0.08 0.17 0.13 -0.14 -0.04 -0.11 0.07 -0.02 -0.11 0.04 0.03 -0.01 0.08 -0.07 -0.03 -0.01 0.07 0.00 0.01 0.01 0.02 0.01 -0.05 -0.05 -0.05 0.01 -0.04 0.00 0.04 0.32 0.28 -0.24 0.34 0.29 -0.28 0.06 -0.02 -0.01 0.22 0.29 -0.25 0.05 -0.04 0.01 0.07 -0.00 0.04 0.01 -0.03 0.01 0.03 -0.01 0.01 0.03 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.02 0.00 0.04 -0.04 -0.03 -0.03 -0.13 -0.00 0.01 0.08 -0.03 -0.06 -0.06 -0.07 0.06 -0.12 0.06 -0.10 0.08 -0.02 0.02 0.01 0.03 0.03 0.03 0.03 -0.02 0.02 0.02 -0.02 0.04 -0.13 -0.11 0.02 0.11 0.14 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.02 0.01 0.03 0.04 -0.03 0.07 -0.16 -0.12 0.05 0.11 0.17 -0.03 0.01 -0.00 -0.14 0.05 -0.06 -0.18 0.05 0.38 0.19 -0.17 -0.04 0.15 0.08 -0.12 0.10 -0.04 0.08 -0.08 0.06 -0.11 -0.12 0.06 -0.11 0.02 0.01 0.01 0.01 0.02 -0.01 -0.04 0.02 -0.18 -0.05 0.16 -0.00 -0.11 -0.15 0.13 -0.12 -0.14 0.12 -0.03 0.02 0.01 -0.11 -0.12 0.10 0.28 -0.07 -0.03 0.27 0.04 0.10 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.04 -0.02 0.00 0.03 -0.03 0.04 -0.03 0.02 -0.01 0.02 0.02 -0.02 0.01 0.05 0.01 0.02 0.05 -0.04 -0.02 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.02 -0.07 0.04 -0.02 -0.03 0.02 -0.01 -0.00 -0.01 -0.01 0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.08 0.05 -0.01 -0.02 0.03 0.01 -0.00 0.00 0.02 0.06 -0.05 0.01 -0.14 -0.15 -0.18 0.05 0.07 -0.03 0.02 -0.01 -0.04 0.02 -0.00 -0.02 -0.15 0.10 -0.12 0.01 -0.16 -0.00 -0.00 -0.01 -0.02 -0.01 0.03 0.19 0.37 -0.36 0.06 0.15 -0.15 0.00 0.04 -0.03 -0.02 0.03 -0.01 0.02 0.00 -0.02 0.02 0.01 -0.02 0.25 0.43 -0.38 0.07 0.17 -0.14 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 -0.03 -0.03 -0.06 0.06 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 -0.03 -0.04 -0.07 0.06 0.00 -0.00 0.00 0.01 0.02 -0.02 0.00 -0.04 -0.05 -0.06 0.03 0.02 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.03 0.02 -0.03 0.00 -0.04 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.10 -0.22 0.19 0.18 0.39 -0.35 0.01 0.02 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.12 -0.25 0.23 0.23 0.46 -0.41 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 0.05 -0.04 -0.05 -0.05 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.05 -0.04 -0.04 -0.04 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.29 -0.30 0.26 0.30 0.32 -0.28 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.28 -0.31 0.28 0.26 0.29 -0.25 -0.00 -0.00 0.00 -0.02 -0.03 0.02 0.00 0.01 -0.01 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 0.01 -0.05 -0.02 -0.01 0.00 -0.00 -0.04 -0.02 -0.09 0.14 0.10 0.10 0.08 -0.05 -0.00 -0.00 0.13 0.11 0.01 -0.00 0.01 -0.12 -0.03 -0.02 -0.03 -0.03 0.02 -0.02 -0.04 -0.06 -0.02 -0.02 -0.03 -0.00 0.01 0.01 0.02 -0.01 -0.03 0.02 0.04 0.03 -0.03 -0.00 -0.04 0.00 0.02 0.01 -0.03 -0.02 -0.02 0.02 -0.00 0.00 0.04 -0.04 -0.04 0.04 0.04 0.05 0.02 -0.01 0.00 -0.03 -0.00 -0.00 -0.00 -0.26 -0.16 -0.06 0.24 -0.04 -0.20 -0.40 0.34 -0.06 0.14 -0.46 -0.19 0.08 -0.04 -0.16 -0.02 0.15 -0.00 0.01 -0.06 0.00 0.01 0.00 -0.01 -0.04 0.00 -0.00 0.00 0.07 -0.07 0.03 -0.03 -0.04 -0.00 0.02 -0.00 0.01 -0.07 -0.01 -0.02 0.05 0.05 -0.10 0.06 0.07 -0.08 0.11 0.06 0.00 0.02 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.01 0.03 0.01 0.03 -0.00 -0.02 0.01 -0.01 0.00 0.11 -0.12 -0.03 0.04 0.01 0.04 -0.07 -0.02 -0.03 0.03 -0.01 -0.01 -0.00 0.13 -0.02 -0.04 -0.07 0.07 -0.05 0.03 0.02 -0.01 -0.00 -0.02 -0.01 0.03 0.03 0.02 0.00 -0.03 0.01 0.01 -0.02 -0.02 -0.01 -0.04 -0.03 0.05 0.03 -0.03 -0.06 0.07 0.01 -0.02 0.00 0.03 0.01 -0.03 0.01 0.03 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.05 -0.22 -0.08 -0.15 0.05 0.08 -0.05 0.16 -0.10 -0.10 -0.02 0.19 0.03 -0.23 0.13 -0.00 0.10 -0.39 -0.03 -0.03 0.00 -0.01 0.04 0.04 -0.01 -0.08 0.03 -0.03 -0.04 0.02 -0.06 0.01 -0.03 -0.07 0.09 -0.03 0.24 0.22 -0.42 0.03 -0.01 -0.03 -0.06 -0.23 0.20 -0.10 -0.16 0.16 0.01 0.02 -0.08 0.00 0.00 -0.00 -0.03 -0.02 0.04 0.00 0.01 0.01 -0.01 -0.03 0.04 0.01 -0.00 0.00 0.05 -0.04 -0.02 0.02 -0.00 0.01 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.06 -0.00 -0.02 -0.03 0.03 -0.02 0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.02 0.01 0.07 0.07 -0.14 0.01 -0.01 0.00 0.02 0.00 -0.02 0.00 0.01 -0.00 0.02 0.02 -0.02 -0.01 -0.00 0.01 -0.02 -0.11 -0.04 -0.07 0.02 0.03 -0.02 0.06 -0.04 -0.02 -0.01 0.06 0.00 -0.10 0.06 -0.01 0.04 -0.17 -0.01 -0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.03 0.03 -0.01 -0.35 -0.42 0.71 0.01 -0.01 -0.01 -0.02 -0.10 0.09 -0.04 -0.07 0.07 -0.08 -0.09 0.14 -0.00 -0.00 0.00 -0.04 -0.13 -0.10 -0.17 0.07 -0.06 0.35 0.03 0.18 -0.00 -0.00 -0.01 0.01 0.03 0.02 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 -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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 -0.29 -0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.19 0.34 0.16 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.04 -0.02 -0.09 -0.02 0.02 0.09 -0.03 -0.05 -0.02 0.05 -0.03 0.00 -0.02 0.08 0.01 0.02 -0.02 0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.26 -0.24 -0.25 -0.02 -0.01 0.02 0.01 0.02 -0.02 0.02 0.01 -0.01 -0.29 0.39 -0.16 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 0.02 0.00 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.10 -0.14 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 0.08 -0.17 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.39 -0.44 0.76 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 0.01 -0.03 -0.01 -0.00 -0.01 -0.03 -0.02 0.02 0.03 0.03 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.05 -0.06 0.05 -0.06 -0.07 0.06 -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 0.05 0.06 -0.05 -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 0.03 0.04 0.02 -0.04 -0.01 -0.02 0.03 -0.00 -0.03 -0.02 0.05 0.00 0.01 -0.00 0.00 -0.01 0.02 0.33 0.33 -0.28 0.33 0.35 -0.32 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.08 -0.09 0.09 0.02 0.00 -0.01 -0.30 -0.34 0.30 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.00 0.02 0.06 0.04 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 0.06 -0.03 0.03 0.07 0.09 0.04 -0.04 -0.07 -0.08 0.02 -0.01 0.01 -0.05 -0.11 -0.04 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.01 0.04 -0.01 0.01 0.05 0.01 -0.01 -0.00 -0.02 -0.01 0.02 0.02 0.01 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.04 0.03 0.02 -0.01 0.05 0.01 -0.02 -0.00 0.00 -0.00 -0.02 0.06 -0.01 -0.19 0.00 0.37 -0.03 -0.02 0.28 -0.19 0.03 -0.09 0.30 -0.26 0.25 -0.14 0.08 -0.06 0.34 -0.05 -0.01 -0.02 -0.02 -0.01 0.03 -0.09 -0.16 0.18 -0.05 -0.11 0.18 -0.04 -0.01 0.00 -0.02 0.04 -0.02 0.03 -0.00 0.02 0.02 0.01 -0.02 0.08 0.19 -0.20 0.16 0.11 -0.10 -0.05 -0.04 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.03 0.03 0.02 0.03 -0.00 -0.03 -0.04 0.00 0.01 -0.01 -0.01 -0.05 -0.02 0.00 0.02 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.06 -0.03 -0.05 0.06 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.02 0.05 -0.05 0.04 0.06 -0.03 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.06 0.00 -0.14 -0.04 0.17 0.01 0.01 0.11 -0.09 0.04 -0.04 0.11 -0.12 0.11 -0.06 -0.02 -0.04 0.18 0.01 0.02 -0.02 0.01 0.00 -0.01 0.16 0.35 -0.29 0.16 0.34 -0.28 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.16 -0.29 0.24 -0.11 -0.31 0.28 -0.02 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -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 0.03 0.07 -0.06 -0.03 -0.07 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 -0.03 -0.05 0.05 0.03 0.06 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.00 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.18 -0.36 0.33 0.18 0.39 -0.34 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.15 0.30 -0.26 -0.17 -0.32 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 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.06 0.05 0.05 0.05 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.05 -0.04 -0.06 -0.07 0.06 0.00 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.30 0.29 -0.25 -0.25 -0.28 0.24 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.23 -0.27 0.23 0.33 0.35 -0.30 -0.00 0.00 -0.00 -0.09 -0.09 0.08 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.03 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.01 0.01 0.04 -0.12 0.09 -0.10 0.22 -0.02 -0.11 -0.03 -0.09 0.04 -0.09 0.05 -0.04 -0.12 0.05 0.12 -0.09 -0.01 0.02 0.03 -0.02 0.02 -0.02 0.06 0.05 -0.04 -0.02 -0.05 0.02 0.02 -0.01 0.02 -0.02 -0.03 0.07 0.03 0.09 0.03 -0.07 -0.06 0.02 0.02 0.03 0.05 -0.05 0.02 0.06 -0.07 -0.03 0.02 0.03 0.06 -0.02 0.01 -0.01 -0.02 0.01 -0.00 0.30 0.03 -0.41 -0.11 0.02 -0.03 0.04 0.08 -0.04 0.07 -0.10 0.13 -0.20 -0.24 0.26 -0.41 -0.01 -0.13 -0.02 0.08 0.05 -0.01 -0.02 -0.08 -0.04 -0.09 0.08 0.01 -0.04 -0.01 0.06 -0.03 0.12 -0.02 -0.12 -0.03 0.02 0.03 0.01 0.10 -0.01 -0.06 0.12 -0.03 -0.04 -0.01 0.05 0.06 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.00 0.04 -0.02 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.05 -0.07 0.03 0.06 -0.03 -0.01 -0.01 -0.01 -0.04 -0.08 0.06 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.03 0.08 0.05 -0.05 -0.02 -0.02 -0.01 0.02 -0.01 -0.01 0.00 0.02 0.01 -0.00 0.02 -0.01 0.02 0.18 0.19 -0.12 0.06 0.06 -0.10 0.01 0.02 -0.02 0.01 0.02 -0.02 -0.32 -0.36 0.29 -0.23 -0.25 0.24 -0.01 -0.01 -0.02 0.35 0.37 -0.32 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.05 0.04 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.02 0.05 -0.06 0.04 0.02 -0.08 -0.02 -0.04 0.04 -0.04 0.00 0.01 -0.04 -0.01 0.07 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.09 -0.27 -0.22 0.19 0.10 0.30 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.05 0.04 0.05 0.02 -0.04 -0.06 -0.02 -0.02 -0.02 -0.29 0.16 -0.06 0.02 -0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.06 0.08 -0.03 0.06 -0.09 -0.05 -0.01 0.02 0.02 0.04 -0.05 0.05 -0.03 -0.08 0.10 -0.12 -0.03 -0.01 0.05 -0.24 -0.30 0.14 0.17 0.32 0.00 0.02 -0.01 0.01 0.01 -0.04 -0.06 -0.05 0.14 -0.09 -0.12 0.00 -0.03 -0.01 -0.04 -0.20 0.28 -0.17 0.03 -0.02 -0.00 -0.03 0.02 0.02 -0.04 -0.03 -0.03 0.00 -0.00 -0.00 -0.04 -0.01 -0.05 0.07 0.20 0.15 -0.03 -0.05 -0.04 0.01 0.00 0.00 0.16 0.08 -0.12 -0.05 0.04 -0.14 -0.03 -0.06 0.11 -0.02 -0.07 0.05 -0.04 -0.06 0.13 0.03 0.05 -0.03 -0.02 0.00 0.01 0.01 0.08 0.01 -0.00 0.01 -0.07 -0.01 -0.02 0.02 -0.00 -0.04 -0.00 -0.05 -0.04 -0.02 -0.03 0.02 0.05 -0.10 -0.09 -0.09 0.06 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.07 -0.03 0.02 -0.01 0.01 0.00 -0.05 0.19 0.25 0.27 -0.24 -0.15 -0.12 -0.03 0.14 0.08 -0.08 0.04 0.07 -0.07 0.11 -0.05 -0.06 0.04 -0.14 -0.10 0.19 -0.15 -0.18 0.08 0.03 0.09 -0.08 0.04 0.07 -0.11 0.11 0.12 -0.17 0.11 0.16 -0.07 -0.15 -0.07 -0.14 -0.07 -0.16 0.12 0.01 -0.02 0.03 -0.07 0.00 0.02 -0.14 -0.12 -0.13 0.02 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.04 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.03 0.01 -0.04 0.02 0.01 -0.01 0.02 -0.01 0.03 -0.02 0.01 0.02 -0.03 -0.00 -0.02 0.02 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.06 0.18 0.23 0.10 -0.21 -0.18 -0.02 -0.01 -0.03 -0.01 0.03 0.02 0.01 0.01 0.01 -0.01 0.00 -0.00 0.03 -0.12 -0.11 0.01 0.11 0.13 -0.01 0.00 -0.00 -0.19 0.04 -0.06 -0.04 0.05 0.07 0.05 0.00 -0.01 -0.01 -0.01 -0.00 -0.06 0.02 -0.01 0.08 0.05 -0.04 0.11 -0.01 0.05 0.02 -0.00 0.01 0.02 -0.01 -0.01 -0.15 0.31 0.27 -0.10 -0.25 -0.35 -0.01 -0.03 -0.04 0.00 0.03 0.04 0.03 0.01 0.02 -0.01 0.01 -0.00 -0.18 -0.14 -0.30 -0.21 0.26 0.15 0.03 0.02 0.03 0.00 -0.00 0.00 -0.02 -0.04 -0.04 0.08 0.24 0.18 -0.04 -0.05 -0.05 -0.02 -0.00 -0.03 -0.16 0.04 0.19 0.00 -0.13 0.12 0.13 0.03 -0.06 -0.03 0.08 -0.03 0.07 0.10 -0.12 -0.02 -0.04 0.04 0.03 -0.02 -0.03 -0.02 -0.03 -0.00 -0.03 -0.01 -0.00 0.02 0.05 0.01 0.02 -0.02 -0.05 0.03 0.04 0.06 0.04 -0.08 -0.07 -0.11 -0.09 -0.11 0.02 -0.01 0.02 -0.00 -0.02 -0.01 -0.00 0.01 0.02 0.08 -0.03 0.02 -0.03 0.01 -0.01 -0.02 -0.27 -0.12 -0.24 0.11 0.12 0.07 -0.04 -0.01 0.33 -0.00 -0.14 0.14 -0.01 -0.09 -0.02 0.08 -0.15 0.05 0.06 -0.08 0.02 0.12 -0.08 -0.07 -0.06 0.13 -0.06 -0.13 0.01 -0.05 0.05 0.11 -0.00 -0.12 -0.03 -0.25 -0.09 -0.16 0.05 0.06 0.05 -0.02 0.00 -0.06 -0.03 0.06 0.00 -0.17 -0.13 -0.17 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.00 0.10 0.00 -0.05 -0.05 0.00 0.03 -0.03 -0.01 0.02 -0.03 -0.00 0.00 0.02 -0.02 -0.03 0.03 0.00 -0.01 -0.02 -0.00 0.01 -0.05 -0.00 -0.06 -0.03 0.07 0.03 0.00 0.01 0.02 0.00 -0.01 -0.00 0.04 0.10 0.15 -0.01 -0.11 -0.13 0.01 0.01 0.01 0.12 -0.08 0.03 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.10 -0.06 0.12 0.01 -0.02 0.02 -0.05 0.01 0.02 -0.06 -0.00 0.03 0.02 0.06 -0.06 0.13 -0.00 0.04 -0.27 0.06 -0.24 -0.23 0.24 0.11 0.01 0.03 0.00 -0.01 -0.00 -0.02 -0.21 0.38 0.25 -0.32 -0.04 -0.40 0.03 0.01 0.01 0.12 -0.11 0.02 -0.05 0.00 -0.02 0.01 -0.01 -0.01 0.02 0.01 0.02 0.00 -0.00 0.00 0.02 -0.05 -0.04 -0.02 -0.00 -0.02 0.01 0.03 0.02 -0.00 0.01 -0.02 0.12 0.28 -0.04 -0.06 -0.15 0.09 -0.11 -0.11 0.00 -0.08 0.03 0.04 0.05 0.03 -0.09 0.02 -0.02 0.02 -0.02 -0.05 0.01 0.05 -0.02 -0.01 -0.02 -0.00 -0.06 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 0.04 -0.03 0.00 0.07 0.08 0.09 -0.03 0.04 0.02 -0.02 0.02 0.01 -0.01 -0.01 -0.02 -0.03 -0.02 -0.03 -0.04 0.01 -0.01 -0.12 -0.29 0.04 -0.18 -0.11 0.11 -0.28 0.32 -0.05 0.23 -0.15 0.20 0.14 0.02 -0.10 -0.01 0.02 -0.02 0.14 -0.13 0.19 -0.07 -0.09 -0.00 0.03 -0.03 0.03 0.00 -0.03 0.01 0.05 -0.06 -0.06 0.24 -0.07 0.15 0.13 0.09 0.10 -0.01 0.16 0.18 -0.01 0.03 0.02 0.03 -0.04 -0.03 -0.06 -0.03 -0.03 0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.05 -0.00 -0.01 0.20 -0.00 0.01 -0.11 -0.00 -0.01 -0.10 0.08 0.00 0.05 -0.03 0.02 0.11 0.01 0.04 0.04 -0.01 0.01 -0.03 0.02 -0.05 -0.03 -0.05 0.01 -0.02 -0.00 -0.03 -0.03 0.03 -0.04 -0.02 -0.05 0.01 -0.04 -0.00 -0.02 -0.03 0.04 0.05 0.05 0.04 0.01 0.04 0.02 -0.00 0.01 -0.03 -0.02 -0.04 -0.02 -0.01 -0.02 -0.04 0.03 0.01 -0.02 0.09 0.16 0.33 0.13 -0.24 -0.17 0.17 -0.09 0.14 -0.03 0.08 0.32 -0.11 0.08 -0.30 -0.02 -0.03 0.05 -0.02 -0.07 -0.17 0.21 -0.01 -0.02 -0.01 -0.03 0.13 -0.00 0.04 -0.20 0.17 0.01 -0.01 -0.03 -0.04 0.06 0.04 0.07 0.07 0.14 0.24 0.20 0.03 0.15 -0.13 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.03 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.00 0.02 0.03 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.08 -0.01 -0.05 -0.08 0.03 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.04 -0.10 -0.09 0.01 0.09 0.10 -0.01 -0.00 -0.01 0.29 -0.07 0.09 -0.02 0.00 0.05 0.03 -0.03 -0.01 -0.06 0.05 -0.01 0.04 -0.02 0.03 0.09 -0.01 -0.00 0.00 -0.00 -0.01 0.03 -0.02 0.01 -0.06 0.05 0.00 -0.36 0.16 -0.02 -0.33 -0.02 -0.19 -0.05 0.05 -0.00 0.01 -0.01 0.00 0.02 0.01 0.02 0.02 0.05 0.08 -0.27 -0.18 -0.35 -0.36 0.33 0.17 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.04 0.01 0.01 -0.01 -0.00 -0.03 -0.02 -0.02 0.01 0.00 0.01 -0.01 -0.05 -0.05 0.02 0.03 -0.00 0.01 0.00 0.02 0.00 0.03 0.04 -0.00 -0.01 -0.00 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.08 -0.07 -0.00 -0.09 0.04 -0.05 0.02 0.01 0.02 -0.02 0.02 0.01 -0.04 -0.01 -0.05 0.03 -0.06 -0.03 -0.01 -0.04 -0.03 0.01 0.05 0.06 -0.02 0.01 0.01 0.02 0.00 0.02 0.01 0.04 0.03 -0.01 -0.01 -0.02 0.05 0.05 -0.09 -0.08 -0.12 0.07 0.15 -0.07 -0.01 -0.11 0.02 0.00 -0.18 -0.00 0.03 0.10 0.01 -0.02 0.30 -0.15 0.20 -0.29 0.27 0.00 0.11 -0.04 0.01 -0.08 0.01 -0.03 -0.15 0.13 -0.02 0.16 -0.09 0.06 0.08 -0.07 -0.00 0.08 0.33 0.46 -0.10 -0.00 -0.06 0.15 -0.08 -0.00 0.10 0.08 0.09 -0.00 -0.00 -0.00 -0.02 0.03 0.00 0.02 -0.01 0.00 -0.12 -0.07 -0.10 -0.00 0.00 -0.01 0.01 0.04 0.01 -0.01 -0.02 0.01 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.01 -0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.01 0.01 0.04 -0.08 -0.03 -0.00 -0.01 -0.01 0.02 -0.01 -0.00 -0.02 -0.00 -0.02 0.01 0.16 0.10 0.00 0.01 0.01 -0.02 -0.04 0.02 0.03 0.07 -0.02 0.01 0.05 -0.04 0.04 -0.04 0.06 0.10 0.01 -0.03 -0.08 -0.01 0.03 -0.06 0.02 -0.03 0.06 -0.06 -0.00 -0.13 0.06 -0.00 0.12 0.00 0.07 0.04 -0.03 0.00 -0.01 0.01 -0.00 0.59 -0.21 0.18 -0.02 -0.06 -0.08 0.13 0.01 0.08 -0.16 0.08 0.00 0.35 0.30 0.35 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.03 0.01 0.02 0.01 0.00 0.01 0.01 -0.02 -0.06 0.00 0.01 0.04 0.00 0.01 0.02 -0.02 0.01 -0.00 0.01 -0.03 -0.04 -0.01 0.02 0.02 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.07 0.00 -0.03 0.07 -0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.03 -0.00 -0.01 -0.00 0.01 0.01 0.07 -0.03 -0.00 -0.06 -0.00 -0.03 0.00 -0.03 -0.02 -0.00 0.02 0.02 0.00 -0.02 -0.06 -0.06 0.03 0.05 0.11 -0.05 -0.00 -0.10 0.02 -0.00 -0.03 0.07 -0.07 0.05 -0.01 0.07 0.08 -0.04 0.08 -0.06 0.04 0.00 -0.39 0.20 0.01 0.40 0.03 0.26 0.00 -0.00 -0.01 0.05 -0.03 0.02 -0.16 0.03 -0.07 0.01 0.07 0.10 0.38 0.02 0.24 -0.40 0.21 0.01 -0.05 -0.05 -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 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.03 -0.01 -0.04 0.01 -0.02 0.00 -0.00 0.00 0.01 0.03 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 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.15 0.04 -0.12 0.12 -0.14 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.32 -0.37 -0.09 -0.42 0.10 -0.32 0.00 -0.00 0.00 0.09 0.36 0.50 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.06 -0.04 0.01 0.02 0.02 -0.02 0.01 -0.01 -0.00 0.00 0.01 -0.08 0.05 -0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.15 -0.09 0.05 0.03 0.00 -0.02 -0.06 -0.02 -0.04 0.01 0.00 -0.00 0.02 -0.02 -0.00 0.03 -0.02 0.01 -0.03 0.02 0.01 0.01 0.01 0.02 -0.05 0.01 -0.03 -0.05 0.05 0.01 0.04 0.02 0.03 0.02 -0.01 0.00 0.04 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.16 0.23 -0.13 -0.24 -0.37 0.16 -0.23 0.01 0.10 0.21 -0.02 -0.10 -0.33 -0.02 0.07 0.25 0.03 -0.08 -0.04 0.00 -0.06 -0.03 0.05 0.03 -0.11 0.07 0.02 0.13 0.03 0.12 -0.25 0.24 0.02 -0.23 0.09 -0.14 0.14 -0.00 0.07 0.01 -0.04 -0.04 0.13 0.01 0.08 0.05 -0.02 0.01 -0.04 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.04 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.00 -0.01 0.02 0.01 -0.02 0.00 0.04 -0.03 0.02 0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.05 -0.03 -0.01 0.03 0.01 0.03 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.04 -0.01 -0.03 -0.03 0.02 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.04 0.04 -0.04 -0.01 0.03 0.01 0.11 0.01 -0.04 -0.05 -0.01 0.05 0.10 -0.00 -0.02 -0.11 -0.01 0.04 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.45 -0.29 -0.06 0.37 0.08 0.29 -0.08 0.07 0.01 -0.07 0.03 -0.04 -0.03 -0.01 -0.02 -0.00 -0.01 -0.01 -0.35 -0.07 -0.28 -0.36 0.23 0.06 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.12 0.04 -0.00 -0.04 -0.02 0.04 0.00 0.02 0.00 0.00 0.00 -0.03 0.11 -0.03 -0.01 -0.03 0.04 0.02 -0.06 0.01 0.09 -0.06 0.04 0.02 0.01 -0.02 -0.04 0.02 0.03 -0.00 -0.02 0.01 0.02 -0.01 0.00 0.03 -0.02 -0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.04 -0.03 0.01 -0.02 -0.03 0.03 0.00 -0.05 -0.04 -0.05 0.01 -0.00 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.02 -0.00 0.00 0.01 0.01 0.08 0.09 -0.08 -0.01 0.13 -0.00 0.37 0.02 -0.15 -0.19 -0.03 0.17 0.32 0.02 -0.09 -0.35 -0.03 0.11 -0.02 -0.02 -0.00 0.01 -0.02 0.01 -0.10 0.03 0.01 -0.27 -0.07 -0.20 -0.18 0.18 0.02 -0.16 0.06 -0.10 -0.11 -0.03 -0.08 -0.00 -0.03 -0.03 0.20 0.03 0.15 0.25 -0.15 -0.03 0.02 -0.03 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.05 0.03 -0.02 -0.02 -0.00 0.00 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.05 -0.01 0.04 0.03 -0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 0.01 -0.02 -0.00 -0.03 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 0.00 0.04 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.00 0.01 0.01 0.00 -0.01 0.42 -0.11 0.35 0.35 -0.41 -0.10 -0.03 0.02 0.01 -0.02 -0.01 -0.02 -0.26 0.31 0.09 -0.32 0.06 -0.26 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.03 0.00 -0.01 -0.03 0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 -0.03 0.04 0.01 0.01 -0.02 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 -0.05 0.05 -0.00 0.03 -0.01 -0.03 0.02 -0.03 0.00 0.06 -0.03 0.02 -0.11 0.03 -0.04 0.28 -0.08 0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.00 0.02 0.06 -0.01 0.02 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.00 0.00 -0.08 0.06 0.03 -0.07 -0.02 -0.07 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 -0.07 0.01 -0.05 -0.01 -0.01 0.09 0.01 -0.04 -0.00 -0.02 0.04 -0.57 -0.02 0.08 -0.22 0.02 -0.05 -0.09 0.02 -0.08 -0.07 0.09 0.02 -0.33 0.23 0.09 -0.16 -0.06 -0.15 -0.03 0.02 -0.01 -0.01 0.02 0.01 0.06 -0.03 0.01 0.00 -0.01 -0.01 -0.26 0.03 -0.11 -0.30 0.11 -0.04 -0.04 -0.03 -0.03 -0.00 0.00 -0.00 -0.14 0.07 -0.02 0.06 -0.05 0.00 0.01 0.11 0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.03 -0.00 -0.00 -0.02 0.08 -0.04 0.00 -0.03 0.02 -0.01 0.01 -0.00 0.01 -0.03 0.00 -0.03 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 0.01 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.05 -0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 -0.00 -0.00 -0.01 -0.03 -0.04 0.04 0.01 -0.05 -0.01 -0.01 0.01 0.02 0.10 -0.04 -0.01 -0.04 -0.01 0.03 0.17 0.01 -0.05 0.03 -0.00 0.03 0.04 -0.04 -0.01 0.01 -0.00 -0.01 0.05 0.02 0.04 0.04 -0.03 0.00 0.02 -0.01 0.01 0.68 -0.20 0.23 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.03 -0.01 0.01 -0.41 -0.20 -0.32 -0.00 0.00 -0.00 -0.02 0.10 0.05 -0.04 -0.02 -0.03 0.05 -0.04 -0.00 -0.01 -0.01 -0.02 0.04 0.07 0.12 -0.00 -0.05 -0.08 0.01 -0.06 -0.04 -0.02 0.04 0.02 0.01 0.01 0.05 -0.03 -0.03 -0.08 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.01 -0.02 -0.01 -0.03 0.03 0.02 0.01 0.02 0.03 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 0.00 0.02 -0.01 0.02 0.02 0.03 -0.02 0.01 0.00 -0.02 -0.03 -0.06 -0.08 0.11 0.04 -0.17 -0.05 0.20 0.09 -0.16 -0.07 -0.05 0.19 -0.33 -0.10 0.17 0.55 0.07 -0.22 -0.07 0.02 -0.05 0.08 -0.10 -0.03 -0.05 0.06 0.01 0.14 0.05 0.13 0.04 -0.04 0.00 0.03 -0.01 0.02 -0.26 0.04 -0.11 -0.01 -0.04 -0.05 0.01 -0.00 -0.00 0.06 -0.02 0.01 0.24 0.06 0.15 0.00 -0.00 0.00 -0.10 0.02 -0.04 -0.17 0.10 -0.03 0.06 0.06 0.06 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.00 0.02 0.01 0.05 -0.02 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.11 -0.15 -0.03 -0.00 0.01 0.01 0.02 0.04 -0.03 -0.05 -0.04 0.04 -0.19 -0.00 0.10 0.27 -0.06 -0.10 0.04 0.03 -0.03 -0.11 -0.02 0.05 0.04 -0.00 0.03 -0.02 0.03 0.01 0.01 -0.01 -0.00 -0.02 -0.01 -0.02 0.02 -0.02 -0.00 -0.01 0.00 -0.01 0.18 -0.05 0.06 0.00 0.01 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.72 0.07 0.41 -0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 -0.09 0.04 -0.06 0.04 -0.02 0.01 -0.02 0.00 0.03 0.04 -0.06 -0.04 -0.07 -0.01 0.05 0.01 0.02 -0.02 0.01 -0.01 0.00 0.04 -0.01 0.04 -0.01 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.01 0.02 0.01 0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.22 -0.47 0.13 0.18 0.43 -0.17 0.14 -0.00 -0.04 0.07 -0.01 -0.08 0.22 0.01 -0.02 0.54 0.06 -0.15 0.01 -0.01 0.02 -0.08 0.10 0.03 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.03 0.02 -0.01 -0.09 0.03 -0.05 0.04 -0.01 0.01 0.01 0.04 0.05 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.03 0.00 0.02 -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 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.07 0.06 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.12 -0.08 -0.03 -0.11 -0.04 -0.10 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.06 -0.04 -0.08 0.08 -0.07 -0.03 -0.00 0.01 0.00 -0.02 0.18 0.19 0.00 -0.02 -0.00 -0.06 -0.11 0.04 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.12 0.04 -0.00 0.20 0.01 -0.04 -0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.40 0.22 0.04 0.39 0.08 0.26 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.00 0.00 -0.01 -0.01 -0.29 -0.09 -0.26 0.33 -0.22 -0.08 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.05 -0.07 -0.02 -0.03 0.05 0.02 -0.06 0.10 0.03 0.01 0.00 0.01 -0.03 -0.02 -0.06 0.03 -0.00 0.02 -0.04 0.03 0.03 0.04 0.17 0.23 -0.04 -0.01 0.01 0.01 0.02 0.01 -0.01 0.01 0.01 -0.13 0.02 -0.11 0.10 -0.14 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.12 -0.15 -0.05 -0.15 0.02 -0.13 0.05 -0.07 -0.02 0.03 0.10 0.14 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.05 -0.04 0.00 -0.00 -0.00 -0.07 -0.19 0.02 0.05 0.19 -0.05 0.32 -0.09 -0.07 -0.16 0.05 -0.05 0.13 0.03 -0.04 0.24 0.03 -0.06 -0.12 0.00 -0.09 0.10 -0.13 -0.06 0.06 -0.03 -0.02 -0.06 -0.01 -0.05 -0.24 0.26 0.06 0.27 -0.07 0.19 0.14 -0.10 0.01 -0.02 -0.08 -0.10 0.05 0.01 0.04 -0.06 0.04 0.01 0.13 0.00 0.07 0.00 -0.00 -0.00 0.05 -0.05 -0.01 -0.01 0.03 0.01 -0.05 0.08 0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.04 -0.02 0.01 -0.03 0.02 0.00 -0.00 -0.01 -0.02 0.05 0.03 0.01 -0.00 -0.10 -0.09 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.01 0.01 0.00 -0.03 0.02 0.00 0.02 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 0.01 0.04 -0.06 -0.02 -0.00 -0.01 -0.01 0.08 0.01 0.05 -0.08 0.05 0.01 -0.02 -0.04 -0.03 -0.00 0.01 0.01 0.02 0.08 -0.01 0.16 0.19 -0.11 0.21 -0.05 -0.07 -0.21 0.05 0.04 0.01 -0.09 0.07 -0.34 -0.02 0.04 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.30 0.18 0.04 0.27 0.04 0.21 0.01 -0.01 -0.00 -0.02 0.00 -0.01 0.07 -0.07 -0.01 0.00 0.01 0.02 -0.31 -0.07 -0.25 0.37 -0.23 -0.05 0.08 0.00 0.04 -0.00 0.00 0.00 0.09 -0.06 0.02 0.01 0.04 0.03 -0.09 0.14 0.04 -0.01 -0.00 -0.02 0.04 0.05 0.08 -0.00 -0.01 -0.03 -0.05 0.03 -0.02 -0.01 -0.03 -0.05 0.01 -0.01 -0.02 -0.01 0.07 0.07 -0.00 -0.00 -0.00 0.03 -0.01 0.02 -0.03 0.04 0.01 0.03 -0.01 -0.00 -0.03 -0.00 -0.02 -0.04 0.05 0.01 0.05 -0.01 0.04 0.07 -0.12 -0.04 -0.01 -0.03 -0.04 -0.06 -0.01 -0.05 0.07 -0.04 -0.00 -0.05 -0.06 -0.06 -0.00 0.01 0.01 0.05 0.10 0.01 -0.11 -0.24 0.07 0.33 -0.07 -0.14 -0.42 0.08 0.19 -0.27 0.00 0.04 0.15 0.01 -0.01 -0.03 0.01 -0.03 0.01 -0.02 -0.00 0.18 -0.11 -0.02 -0.14 -0.02 -0.11 0.08 -0.09 -0.02 -0.06 0.01 -0.05 0.03 -0.13 -0.07 0.00 0.01 0.01 0.24 0.05 0.19 -0.25 0.16 0.04 0.13 0.02 0.07 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 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.04 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.03 -0.04 0.06 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 0.06 0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.06 -0.01 -0.01 -0.08 0.03 0.04 0.00 -0.02 -0.01 -0.00 0.01 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.43 -0.10 0.36 -0.37 0.45 0.12 -0.00 0.00 -0.00 0.01 0.00 0.00 0.20 -0.22 -0.05 -0.23 0.06 -0.17 -0.01 -0.01 -0.01 -0.04 -0.19 -0.26 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 0.03 -0.00 0.01 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.07 0.05 -0.02 0.04 -0.01 -0.04 0.00 0.00 0.00 -0.10 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.03 -0.00 -0.01 0.04 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.04 -0.01 -0.00 -0.01 -0.01 0.04 0.00 0.03 -0.05 0.02 -0.01 -0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.02 -0.08 0.06 -0.37 -0.35 0.24 -0.31 -0.02 0.10 -0.20 0.02 0.20 0.52 0.17 -0.22 0.11 -0.00 -0.07 -0.04 0.01 -0.04 0.03 -0.04 -0.01 -0.03 0.01 -0.02 0.00 -0.01 -0.03 -0.00 0.00 0.00 0.02 -0.00 0.01 -0.13 -0.01 -0.07 0.00 0.01 0.02 -0.14 -0.03 -0.12 0.10 -0.08 -0.03 0.06 0.03 0.05 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 0.05 -0.02 0.02 -0.03 -0.08 0.04 -0.03 0.01 0.01 -0.02 0.00 -0.01 -0.11 0.02 0.01 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.02 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 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.40 0.60 -0.35 0.07 0.10 -0.04 0.16 0.02 -0.07 0.13 -0.02 -0.09 0.27 0.09 -0.11 0.32 0.06 -0.21 0.04 -0.01 0.03 0.00 -0.01 -0.00 -0.05 0.03 -0.00 -0.04 -0.01 -0.04 0.04 -0.05 -0.01 -0.01 -0.00 -0.02 0.06 -0.01 0.02 -0.00 -0.02 -0.03 -0.06 -0.00 -0.04 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.09 -0.06 -0.09 0.03 -0.03 0.04 -0.04 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.05 0.04 0.05 -0.03 -0.05 0.03 0.02 0.01 -0.00 0.00 -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 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 0.01 -0.08 0.09 0.01 0.00 -0.01 -0.01 0.02 -0.00 0.01 -0.02 0.01 -0.00 0.11 0.01 0.06 -0.00 0.00 0.00 -0.08 -0.11 0.14 -0.26 -0.28 0.16 0.60 -0.18 -0.16 -0.14 0.04 0.07 0.14 0.07 -0.08 -0.05 -0.02 0.02 -0.06 0.01 -0.04 0.02 -0.03 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.02 0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.37 0.00 0.19 0.00 -0.00 -0.00 -0.04 -0.01 -0.04 0.04 -0.03 -0.01 -0.16 -0.10 -0.15 0.00 -0.00 -0.00 0.02 0.06 0.02 0.04 -0.02 0.01 -0.01 0.02 0.01 -0.00 -0.00 -0.01 0.01 -0.04 0.03 0.02 0.05 -0.02 -0.10 -0.01 0.04 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.04 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.05 -0.00 -0.03 -0.00 0.00 0.00 -0.07 -0.08 0.10 -0.15 -0.17 0.10 0.35 0.17 -0.19 0.68 -0.12 -0.40 0.06 0.04 -0.04 -0.11 -0.03 0.05 -0.04 0.01 -0.03 0.02 -0.03 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.11 -0.01 -0.07 0.01 0.01 0.01 -0.03 -0.01 -0.03 0.03 -0.03 -0.01 0.06 0.04 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 0.02 0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 0.01 -0.11 -0.12 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.14 -0.01 0.06 -0.14 0.05 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.13 0.06 -0.00 0.12 0.00 0.07 -0.00 -0.00 -0.00 0.01 -0.09 -0.10 -0.01 -0.00 0.06 -0.12 -0.05 0.06 0.03 -0.01 -0.01 0.03 -0.00 0.00 0.39 0.07 -0.09 -0.18 -0.02 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.34 0.29 0.14 0.27 0.15 0.31 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.18 0.13 0.25 -0.21 0.22 0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.10 0.04 0.06 -0.03 -0.01 -0.02 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.06 0.04 -0.06 -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 0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.07 -0.03 -0.05 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.04 -0.06 0.08 -0.00 -0.02 -0.17 -0.54 0.16 0.52 -0.07 0.54 -0.01 -0.03 0.01 -0.00 0.00 0.03 0.01 0.01 0.01 -0.02 0.03 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.05 0.02 0.03 0.00 0.03 0.12 -0.07 0.01 0.01 0.04 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.04 -0.05 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 0.01 0.02 0.04 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.09 -0.13 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.07 0.08 0.02 0.08 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.07 0.04 -0.12 0.08 -0.03 0.00 0.00 0.00 -0.01 -0.07 -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 0.02 0.05 -0.01 -0.01 -0.05 0.01 0.05 0.12 -0.05 -0.10 0.01 -0.09 -0.02 0.10 -0.04 -0.02 -0.02 -0.11 0.13 0.04 0.19 -0.09 0.19 0.13 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.20 0.31 0.15 0.29 0.00 0.30 -0.00 0.00 0.00 0.09 0.36 0.50 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.05 -0.04 0.06 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -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 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.07 -0.04 0.08 0.01 -0.02 -0.00 -0.03 0.01 0.01 -0.00 0.02 -0.19 0.65 -0.20 -0.22 -0.11 -0.64 -0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.03 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.03 -0.04 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.17 0.02 0.10 -0.10 0.00 -0.05 -0.03 0.04 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.05 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.09 -0.05 -0.07 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.00 0.05 0.00 -0.00 -0.00 -0.02 -0.04 -0.01 0.01 -0.02 0.01 -0.42 0.61 -0.04 -0.15 -0.01 -0.45 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.00 -0.02 0.19 -0.12 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.18 -0.13 -0.17 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.05 -0.04 -0.00 0.00 -0.00 -0.02 0.01 -0.01 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 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.07 0.32 0.60 -0.54 0.46 -0.01 -0.04 -0.03 0.02 0.03 -0.00 0.03 -0.07 0.04 -0.00 -0.01 -0.01 -0.05 0.01 -0.01 0.03 -0.04 0.04 0.01 0.04 -0.02 -0.00 0.02 0.00 0.01 -0.03 0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.01 0.01 -0.12 0.02 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.07 -0.05 0.04 0.06 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 0.11 0.05 0.12 0.13 -0.11 -0.05 -0.00 -0.00 -0.00 -0.12 0.03 -0.03 -0.02 -0.00 0.09 -0.05 0.05 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.38 0.18 -0.00 -0.38 -0.02 -0.22 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.40 -0.05 -0.28 -0.44 0.24 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.10 -0.06 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.02 -0.09 -0.04 0.09 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.12 0.06 -0.10 -0.00 -0.10 0.00 -0.00 -0.00 0.08 -0.05 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.10 -0.07 0.11 -0.01 -0.03 -0.01 0.01 0.02 -0.00 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.01 0.39 -0.15 0.27 0.32 -0.32 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.32 -0.33 -0.05 0.36 -0.11 0.24 -0.01 -0.00 -0.00 0.10 -0.06 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.10 0.05 -0.02 -0.11 -0.02 -0.07 -0.16 0.05 -0.05 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.25 -0.09 0.07 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.23 0.03 0.13 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.08 -0.12 -0.00 0.18 -0.04 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.54 0.07 -0.22 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.44 -0.25 -0.36 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.03 -0.03 -0.01 0.25 0.27 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.09 -0.16 -0.13 -0.11 -0.12 -0.20 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.10 0.13 0.21 -0.08 0.16 0.14 -0.00 -0.00 -0.00 0.01 -0.24 -0.27 0.02 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.26 0.05 0.01 0.16 0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.28 0.05 -0.09 0.32 -0.04 0.12 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.31 0.07 -0.10 0.25 -0.03 0.11 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.17 -0.23 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.10 0.05 0.17 -0.05 0.16 0.13 0.01 -0.00 0.00 0.01 0.00 0.01 0.03 -0.15 -0.15 -0.10 -0.08 -0.19 0.00 0.00 0.00 0.06 0.21 0.29 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.02 -0.03 0.02 -0.07 0.01 0.03 0.01 -0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.27 0.15 -0.12 0.27 -0.21 0.05 -0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.19 0.08 -0.10 0.21 -0.16 0.03 -0.00 0.00 0.00 -0.06 -0.28 -0.38 0.01 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 0.04 -0.01 0.01 -0.24 0.07 -0.04 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.00 0.31 -0.15 -0.00 0.28 -0.01 0.14 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.23 0.03 -0.10 -0.25 0.10 -0.02 0.00 0.00 0.00 0.11 -0.04 0.01 -0.02 -0.02 0.05 -0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 0.01 0.04 -0.01 -0.01 0.03 -0.01 0.02 0.00 -0.01 -0.01 -0.37 0.26 0.10 -0.30 -0.13 -0.30 -0.00 0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.13 0.10 0.19 0.20 -0.18 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.16 0.11 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.25 -0.11 0.13 0.22 -0.21 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.22 0.19 -0.01 -0.23 0.10 -0.12 0.00 -0.00 0.00 0.11 -0.07 0.03 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.30 0.02 -0.31 -0.23 0.32 0.13 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.16 -0.26 -0.13 0.22 0.01 0.23 -0.00 0.00 -0.00 0.13 -0.08 0.03 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.23 -0.13 -0.53 -0.04 -0.02 -0.08 -0.00 -0.01 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 0.31 0.17 0.71 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.03 -0.02 -0.03 -0.02 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -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 0.02 -0.04 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 0.09 -0.05 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.25 -0.54 -0.10 0.77 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.05 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.49 0.24 -0.12 0.21 0.19 0.66 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.07 -0.14 -0.32 0.03 -0.19 0.02 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.07 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.28 0.14 -0.07 0.08 0.07 0.25 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.14 0.26 0.62 -0.08 0.57 -0.05 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 0.04 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 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 0.01 0.01 0.02 -0.21 -0.17 -0.53 0.12 0.79 0.02 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 -0.07 0.01 -0.06 -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 0.66 -0.34 0.14 0.17 0.17 0.58 0.01 0.00 0.02 -0.01 -0.04 -0.00 0.02 0.04 0.10 0.00 -0.01 0.00 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.06 -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 0.01 0.28 0.22 0.72 0.09 0.58 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -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 -0.00 -0.00 0.04 -0.06 -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 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.50 0.67 0.49 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.01 -0.09 -0.12 -0.18 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.03 0.01 -0.04 -0.03 0.00 0.00 -0.00 -0.04 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 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.12 0.09 -0.14 -0.07 -0.22 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.24 -0.11 -0.36 -0.16 0.44 0.34 0.00 -0.00 -0.00 0.50 -0.31 0.14 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.02 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.05 0.01 -0.04 -0.03 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -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 0.08 -0.22 -0.17 -0.22 -0.10 -0.35 0.02 0.02 0.04 0.00 -0.00 -0.00 0.34 0.16 0.52 -0.15 0.41 0.31 -0.00 0.00 0.00 -0.13 0.08 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.06 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 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 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 0.01 0.01 0.01 0.00 0.02 0.39 0.47 0.72 0.00 -0.00 -0.00 -0.02 -0.01 -0.03 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.16 -0.22 -0.16 0.01 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.03 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 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 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.10 -0.29 -0.22 0.32 0.15 0.51 0.00 0.00 0.00 0.00 -0.00 -0.00 0.18 0.09 0.28 -0.02 0.03 0.02 0.00 0.00 -0.00 0.48 -0.30 0.13 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.03 -0.03 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.04 -0.03 -0.00 0.00 0.00 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.02 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.14 0.40 0.30 0.29 0.13 0.46 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 0.02 0.06 -0.15 0.41 0.31 0.00 -0.00 -0.00 -0.28 0.17 -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 0.02 -0.05 -0.03 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.01 0.02 0.02 0.00 0.00 0.00 -0.03 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 0.01 0.01 0.03 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.19 0.53 0.39 -0.10 -0.05 -0.16 0.00 0.00 0.00 0.00 -0.01 -0.00 0.27 0.13 0.41 0.08 -0.21 -0.16 -0.00 -0.00 -0.00 0.32 -0.20 0.09 0.01 -0.01 -0.01 -0.02 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.04 -0.04 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.02 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.12 0.16 0.11 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.09 0.12 0.08 0.39 0.46 0.74 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.06 -0.04 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.16 0.24 0.03 -0.04 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.49 0.65 0.45 -0.07 -0.08 -0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.50 0.82 0.24 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.86 0.50 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 17 7 7 7 7 6 6 6 6 6 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 1 298.150 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 40 41 17 7 7 7 7 6 6 6 6 6 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 34.96885 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 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 336.11417 0.99998 -0.00585 -0.00206 0.00586 0.99996 0.00637 0.00202 -0.00638 0.99998 asymmetric 1 0.02423 0.00605 0.00563 0.50490 0.12598 0.11735 850285.9 23.05 46.64 51.94 79.19 97.04 107.41 119.00 137.20 178.78 183.07 197.98 241.97 292.82 364.93 380.10 397.93 424.96 489.23 534.76 548.24 563.17 593.82 598.56 604.75 645.83 686.40 752.82 789.00 875.81 907.84 913.29 926.79 927.78 955.47 986.66 1001.07 1020.80 1049.24 1062.68 1123.78 1138.15 1189.69 1199.29 1233.42 1249.18 1275.57 1279.46 1310.59 1313.16 1346.92 1378.16 1388.70 1416.32 1433.50 1449.47 1458.67 1461.86 1467.16 1476.86 1477.96 1516.41 1554.71 1563.06 1570.27 1608.74 1622.59 1637.77 1699.91 1709.74 1729.90 1731.71 1751.91 1761.96 1778.19 1796.30 1853.38 1876.78 1896.71 1906.14 1920.09 1933.61 1964.86 1985.96 2005.48 2008.56 2012.06 2064.11 2107.07 2121.81 2128.48 2130.26 2146.80 2181.21 2195.03 2215.05 2320.29 2331.90 2342.69 2356.35 3316.09 4370.57 4407.37 4431.08 4461.60 4475.60 4552.34 4557.72 4559.55 4571.16 4574.24 4583.42 4593.47 4601.82 4602.48 4607.25 4691.51 4710.83 0.323857 0.344335 0.345279 0.272130 -1413.454454 -1413.433977 -1413.433032 -1413.506181 216.073 79.019 153.954 0.000 0.000 0.000 0.889 2.981 43.332 0.889 2.981 35.020 214.296 73.057 75.603 1 0.593 1.986 7.075 2 0.594 1.983 5.676 3 0.594 1.982 5.462 4 0.596 1.976 4.627 5 0.598 1.970 4.227 6 0.599 1.966 4.027 7 0.600 1.961 3.826 8 0.603 1.953 3.547 9 0.610 1.929 3.033 10 0.611 1.926 2.987 11 0.614 1.916 2.837 12 0.625 1.882 2.456 13 0.639 1.835 2.101 14 0.665 1.757 1.705 15 0.671 1.739 1.634 16 0.678 1.717 1.555 17 0.690 1.682 1.443 18 0.720 1.595 1.212 19 0.743 1.530 1.073 20 0.751 1.511 1.035 21 0.759 1.489 0.995 22 0.777 1.443 0.917 23 0.779 1.435 0.906 24 0.783 1.426 0.891 25 0.808 1.363 0.799 26 0.834 1.301 0.718 27 0.878 1.199 0.603 28 0.904 1.143 0.548 29 0.968 1.013 0.435 0.620165e+24 23.792507 54.784272 0.254887e+09 8.406348 19.356331 0.100000e+01 0.000000 0.000000 0.242206e+09 8.384184 19.305297 0.100456e+08 7.001975 16.122643 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7783113 4.349E-9 3.86E-6 0.3238568 0.3443346 -1413.4339767 -1413.4330325 -1413.5061809 -25.5527484,6.564446,18.9883024,-5.7267385,0.3536129,-0.2145272 C01 [X(C19H17Cl1N4)] 0.9919673 1.404076 -0.2664488 -1.0537805 -0.257796 0.2188144 -0.2717598 -0.2081925 0.0344891 0.2485873 0.0365059 -0.1996368 -0.8937836 -0.0519658 0.3407724 -0.0500867 -0.1587871 0.1031022 0.5000085 0.1652902 -0.2259131 -0.5289975 -0.1539024 -0.1373928 -0.2485736 -0.4018753 -0.0489814 -0.4890088 -0.1177519 -0.2071073 -0.880713 -0.0813924 0.1411285 -0.0943833 -0.485303 -0.0817951 0.2901944 -0.1209233 -0.825505 -0.5099794 -0.1019827 -0.0307482 -0.1283103 -0.6178328 -0.0704446 -0.0257924 -0.0642676 -0.4484062 0.1529843 0.0200231 0.0672198 0.1440482 0.2130396 -0.0542288 0.0843539 0.0062127 0.1400309 -0.0447664 -0.0796781 0.1220667 -0.1912584 -0.0213412 -0.0387577 0.1264539 0.0088719 0.2738197 0.8975103 -0.1960058 -0.3370236 -0.1481907 0.2603883 -0.0256997 -0.36725 -0.0586597 0.2840206 0.1940144 0.1388211 -0.2171371 0.1839455 -0.0665584 -0.1048622 -0.2633351 -0.0910376 0.0570405 0.0879386 0.0356916 0.0104296 0.1715978 0.1893879 -0.0260504 -0.0057684 0.0284759 0.1176475 0.4210121 0.0669539 -0.0642775 0.0200202 -0.1211865 0.0143026 -0.0974418 0.0036212 -0.0650606 0.1931664 0.2020073 0.0823878 0.214633 0.4201478 0.1417444 0.0606044 0.1389851 0.1213913 -0.1746676 -0.0171575 0.0227809 -0.0186022 -0.142253 0.0730979 0.0328153 0.11802 -0.0034152 -0.1708869 0.0458721 0.0257924 0.054804 -0.0407116 0.1019639 0.0361259 0.0526848 -0.168621 -0.1138074 0.0774848 0.0253032 0.0768336 -0.0739839 0.0892786 0.0807603 0.121064 0.0014933 -0.1299961 0.0202206 -0.0545592 -0.0336635 -0.048553 0.1583482 -0.0963079 0.1024487 -0.0355107 -0.0296373 0.1284316 0.0241073 0.0845669 -0.0458034 0.0921269 -0.0110493 0.0569552 -0.0707612 -0.072739 0.013423 -0.0877002 0.0517272 -0.0732729 0.1138616 -0.0627487 0.1233027 -0.0014018 0.9585243 0.1513466 -0.2739579 0.294027 0.1538979 -0.0836014 -0.2021039 -0.0459252 0.2296199 -0.0254469 0.0620697 -0.0810794 0.0439174 -0.0895883 0.0440647 -0.0902787 0.0457797 -0.0679634 -0.2862118 -0.0830008 -0.0163138 -0.0646845 -0.1351066 0.0341344 0.0013349 0.0524225 -0.0340689 -0.2920642 0.0094876 0.0571835 0.0126041 -0.0966325 0.081574 0.0638675 0.0637403 -0.1205253 0.2766979 0.2306809 0.1258551 0.1612062 0.2036363 0.2548111 0.0976493 0.2469211 0.5181484 1.322969 0.4023569 -0.3483319 0.4023675 0.1505932 -0.0198293 -0.3775047 -0.0037772 0.131012 -0.1433926 -0.0240015 0.0794936 -0.0224829 0.0949386 0.0471043 0.0882903 0.0541716 -0.016552 0.0791511 -0.0666564 -0.085022 -0.0187425 -0.0937278 -0.03339 -0.0916231 -0.0587095 0.0339996 0.0106614 0.0125977 0.0417818 -0.0655805 0.0053495 -0.0198331 0.0062666 -0.0671576 0.0972107 -0.0300045 0.0403744 -0.0327513 0.0281658 0.1079582 0.0134791 0.0289499 0.0379786 -0.0438961 -0.0154396 -0.0292864 -0.0040053 -0.0725767 -0.0999035 -0.0705782 -0.0323633 -0.1295876 0.0469156 -0.052739 -0.0071357 -0.0060026 -0.0195657 0.0784624 0.0625869 0.0425587 0.077748 -0.1586415 0.1263232 0.002238 0.0515566 0.0008042 0.1269701 -0.083385 0.0565349 -0.1006896 -0.0149439 0.0788883 -0.1067328 -0.0146816 -0.1162633 0.0348291 -0.0640915 -0.0137187 -0.0608206 0.134358 0.0418922 -0.0984492 -0.0451023 -0.0783046 0.0635481 -0.0982755 -0.0380088 -0.1020139 0.0676038 0.0517235 0.0225658 0.1070619 0.0245283 0.1056963 -0.1028434 0.0955413 -0.0968617 0.0146697 0.0433325 -0.1342969 -0.0138294 -0.1262294 0.0182622 -0.074246 -0.0188753 -0.0795439 0.1073534 0.11688 -0.0085446 0.0712007 -0.0033482 0.0852692 -0.1283036 0.0714787 -0.1163862 -0.0349976 0.1455074 -0.0272785 0.0120996 -0.0108989 0.191272 -0.0362078 0.0417099 -0.0298473 0.0966501 -0.017274 -0.0783321 0.1273113 -0.0743612 0.1315211 0.0064717 0.1230125 0.007291 0.0687521 0.0810085 0.0229424 0.0866711 0.0046291 0.1371409 -0.0669492 0.0857034 -0.0754865 0.0519288 0.0746164 -0.0889589 -0.0410803 -0.0910067 0.0813492 -0.0907935 -0.0234214 -0.083603 0.1104518 0.1115258 -0.0130343 0.0499783 -0.0255521 0.1669552 -0.0433941 0.0437981 -0.0454413 0.0388098 416.3664075|58.6913561|315.4631993|-47.8825994|49.6863686|348.6312647 0.000011849 0.000004568 0.000000156 0.000000660 -0.000008531 -0.000008569 0.000005137 -0.000000592 0.000006589 -0.000008757 0.000000988 -0.000005648 0.000001182 -0.000004822 -0.000003048 0.000009470 0.000001227 -0.000000478 0.000000342 0.000001081 -0.000005033 -0.000002583 0.000001721 -0.000000705 0.000001058 0.000004687 -0.000005635 0.000000646 0.000000766 -0.000001990 0.000002990 0.000003998 0.000005068 -0.000012174 0.000007931 -0.000000581 -0.000004190 -0.000002022 0.000006615 -0.000002195 -0.000003310 -0.000000342 -0.000004407 -0.000002723 -0.000001871 -0.000008409 -0.000000295 0.000000916 0.000005855 0.000002775 -0.000002276 -0.000000043 -0.000002044 0.000000984 0.000000313 0.000001663 -0.000001404 0.000003309 0.000004946 0.000001091 0.000007463 -0.000001828 0.000000541 0.000004035 0.000002954 0.000001930 0.000002533 -0.000002678 -0.000003931 -0.000014246 -0.000003063 0.000005811 -0.000005791 0.000000400 0.000004966 0.000002062 -0.000001731 0.000000658 0.000004051 0.000002673 -0.000001842 0.000000015 -0.000005079 0.000001128 -0.000003383 -0.000000047 -0.000000597 -0.000001830 0.000000621 0.000000665 -0.000001598 -0.000000794 0.000001639 0.000001239 -0.000000190 -0.000000141 0.000000962 -0.000000042 0.000001849 -0.000001635 -0.000000660 0.000001919 0.000001167 0.000000733 0.000001959 0.000001961 0.000000443 0.000000059 0.000002148 -0.000003762 -0.000003320 0.000002211 0.000000414 0.000001927 0.000000558 0.000000225 0.000001150 -0.000000620 -0.000000404 0.000002506 -0.000001352 -0.000000196 -0.000002717 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF8/opt #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 fenbuconazole CONF8 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 40 41 35 14 14 14 14 12 12 12 12 12 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 34.9688527 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 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 3 2 2 2 2 0 0 0 0 0 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 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.1908648581 41 41 41 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 -0.0529075100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.389420 0.000000 9.730683 1.363987 0.000000 11.392443 2.193991 2.261943 0.000000 8.627061 3.631736 4.651239 4.442719 0.000000 7.067234 2.549366 3.383067 4.456364 2.622549 0.000000 6.800646 3.056914 3.278447 4.718206 3.409877 1.560112 0.000000 8.178221 1.455085 2.470261 3.608442 3.434544 1.568112 2.572760 0.000000 5.988993 3.828158 4.691295 5.858309 3.500535 1.538989 2.598085 2.488183 0.000000 6.067627 4.503105 4.712865 5.944572 3.733967 2.637079 1.542282 3.993847 3.204363 0.000000 4.558171 5.552194 5.820218 7.244257 4.723740 3.335010 2.573288 4.721483 3.186436 1.511732 0.000000 7.855988 2.943353 3.954535 4.278916 1.154752 1.468524 2.438677 2.454439 2.474207 3.034843 3.957642 0.000000 5.258353 4.476006 5.079827 6.637524 4.851202 2.533364 3.079890 3.102506 1.399774 3.677027 3.257334 3.769552 0.000000 6.096649 4.774804 5.820675 6.630786 3.500168 2.569744 3.750666 3.493319 1.396167 4.028970 3.865829 2.813305 2.407071 0.000000 4.025777 6.309904 6.810516 8.026324 4.801189 3.843010 3.574367 5.325504 3.283230 2.537227 1.396932 4.195640 3.504986 3.438321 0.000000 4.025267 6.128939 6.176041 7.907556 5.959195 4.157819 3.228585 5.287514 3.905687 2.524339 1.399545 5.077202 3.457337 4.766062 2.401634 0.000000 4.550851 5.785951 6.429181 7.953652 5.884369 3.823477 4.398704 4.366105 2.424474 4.739700 3.954963 4.893981 1.391862 2.781303 3.827952 3.989534 0.000000 5.501387 6.021475 7.031116 7.949647 4.834801 3.850662 4.896126 4.652937 2.424841 5.023307 4.475346 4.205268 2.781906 1.395412 3.773294 5.170276 2.407541 0.000000 10.453895 1.345457 2.211477 1.325991 3.493303 3.410148 4.031228 2.519067 4.708503 5.305407 6.480626 3.223015 5.574994 5.390248 7.121494 7.221590 6.838715 6.690200 0.000000 4.687962 6.457263 7.298510 8.542191 5.883681 4.346198 5.163166 5.016001 2.807584 5.326325 4.514066 5.075121 2.417455 2.417400 3.954486 4.829891 1.395488 1.392454 7.329858 0.000000 2.732794 7.418345 7.917537 9.259734 6.046998 4.927726 4.747776 6.298739 4.034999 3.822430 2.432640 5.412269 3.893928 4.028117 1.393733 2.786754 3.723930 3.869518 8.304161 3.709550 0.000000 2.734173 7.264121 7.373486 9.156094 7.011284 5.180396 4.490684 6.267491 4.562659 3.813209 2.433976 6.128405 3.853108 5.220138 2.787769 1.392392 3.894676 5.255499 8.391541 4.642981 2.426768 0.000000 10.928196 2.095359 1.320517 1.362891 4.994492 4.364240 4.270477 3.499306 5.774101 5.566564 6.827386 4.571122 6.312996 6.779860 7.795371 7.280316 7.667942 8.058628 2.099514 8.454437 8.985455 8.537874 0.000000 1.770801 7.819602 8.142419 9.747280 7.024888 5.482978 5.098352 6.695149 4.593076 4.297942 2.787664 6.245606 4.032217 4.874545 2.394690 2.394193 3.739729 4.640136 8.855116 4.075118 1.389497 1.391025 9.293809 0.000000 7.825985 2.664684 2.640512 3.925953 3.405339 2.153474 1.090993 2.746764 3.505193 2.147209 3.466209 2.638101 4.073665 4.594391 4.501666 4.089576 5.429306 5.834292 3.483506 6.187252 5.742013 5.421385 3.424418 6.103474 0.000000 6.529124 3.322918 3.283849 5.132000 4.421119 2.159716 1.091660 2.748137 2.839879 2.175685 2.749049 3.371790 2.804778 4.168497 3.900722 2.906411 4.102408 5.135878 4.509937 5.113821 4.859627 4.096552 4.448527 4.915064 1.750643 0.000000 7.889456 2.065184 2.585508 4.222275 4.444297 2.171377 2.795979 1.087849 2.709922 4.254552 4.776405 3.387361 2.792515 3.902067 5.496841 5.054207 4.020623 4.857884 3.316103 4.914205 6.322702 5.939301 3.809358 6.496376 3.093643 2.526357 0.000000 8.557102 2.065996 3.281950 3.940941 3.523053 2.182274 3.510004 1.089338 2.663688 4.802462 5.413892 2.709191 3.386919 3.301069 5.793180 6.054298 4.439972 4.374414 2.694493 4.861041 6.682975 6.914312 4.125677 7.174276 3.739630 3.743527 1.771864 0.000000 6.538877 4.707746 5.106129 5.940914 3.053618 2.814497 2.172811 4.270927 3.427016 1.093607 2.145644 2.652451 4.224345 3.927715 2.633889 3.410436 5.227439 4.996701 5.265800 5.561865 4.023693 4.574489 5.795804 4.795322 2.557599 3.072917 4.767647 4.935100 0.000000 6.531753 4.950845 4.881688 6.149477 4.471593 3.515819 2.130058 4.689826 4.233141 1.093943 2.132518 3.877378 4.571833 5.119555 3.297270 2.742188 5.640768 6.098896 5.730291 6.326123 4.488462 4.092535 5.626211 4.784173 2.322267 2.549335 4.877174 5.602190 1.753616 0.000000 5.534454 4.250898 4.577665 6.406046 5.285139 2.723292 2.846088 3.041187 2.158645 3.630916 3.333154 4.143010 1.082816 3.393673 3.959136 3.213885 2.139643 3.864593 5.491430 3.392077 4.397163 3.735117 5.872541 4.274273 3.754068 2.211695 2.434231 3.578280 4.395016 4.333756 0.000000 6.901778 4.799928 5.951414 6.397030 2.794271 2.787734 4.039427 3.724998 2.157383 4.250038 4.345004 2.438650 3.395704 1.083370 3.855856 5.438669 3.864503 2.141436 5.154823 3.390931 4.609317 6.010418 6.741799 5.628670 4.711199 4.680685 4.383368 3.434304 3.877152 5.320319 4.300175 0.000000 4.873605 6.238709 6.888378 7.813473 4.132464 3.771484 3.755011 5.313269 3.314806 2.742257 2.149784 3.742728 3.922539 3.148806 1.083866 3.386902 4.303259 3.618489 6.870337 4.169223 2.141241 3.871513 7.761630 3.374633 4.575527 4.335099 5.687960 5.665945 2.395400 3.585667 4.522958 3.271697 0.000000 4.874392 5.913351 5.726698 7.597958 6.273338 4.332312 3.150390 5.251894 4.363053 2.720922 2.153347 5.351748 3.854895 5.424608 3.387694 1.084950 4.566109 5.955901 7.059055 5.584901 3.871657 2.140595 6.814079 3.375422 3.825389 2.596341 4.908454 6.141127 3.756620 2.618355 3.313101 6.084986 4.287862 0.000000 4.293582 6.462567 6.952353 8.653443 6.890614 4.677422 5.049918 5.087688 3.401939 5.382546 4.472739 5.859745 2.144505 3.865219 4.457846 4.165171 1.083980 3.392805 7.602662 2.154936 4.132655 3.815239 8.238973 3.781002 6.067663 4.550884 4.547417 5.227426 6.003871 6.168651 2.453361 4.948423 5.098517 4.644363 0.000000 5.960819 6.832936 7.921563 8.643995 5.234349 4.715753 5.809071 5.520077 3.401609 5.824337 5.277646 4.810942 3.865973 2.147520 4.377216 6.055354 3.393859 1.084110 7.360179 2.153030 4.369067 6.066535 8.876692 5.272215 6.704020 6.143068 5.823368 5.124616 5.643652 6.903706 4.948681 2.453984 4.042847 6.904850 4.294654 0.000000 10.609880 2.131306 3.237977 2.152652 3.127417 3.585669 4.509337 2.838268 4.708179 5.662577 6.766091 3.086444 5.734116 5.116731 7.208900 7.637983 6.894568 6.391044 1.078140 7.185570 8.368988 8.745705 3.156744 9.050344 4.114683 5.104524 3.780788 2.635578 5.459627 6.220219 5.847197 4.717378 6.823605 7.616258 7.746511 6.930370 0.000000 4.549544 7.510320 8.342326 9.600739 6.889407 5.430079 6.206875 6.061813 3.891544 6.284441 5.333355 6.127989 3.400006 3.401290 4.650814 5.527867 2.155408 2.153783 8.378191 1.084043 4.110074 5.093499 9.511491 4.355568 7.245907 6.108910 5.907773 5.856644 6.517393 7.257200 4.285236 4.285317 4.896333 6.324511 2.486360 2.486217 8.203862 0.000000 2.871635 8.121580 8.739011 9.945679 6.415657 5.581861 5.605909 6.954085 4.563317 4.691870 3.413444 5.901745 4.532161 4.224698 2.157001 3.869309 4.146150 3.812650 8.923886 3.763379 1.082590 3.406638 9.781063 2.152967 6.592944 5.802972 7.050209 7.203672 4.708841 5.410009 5.192746 4.707608 2.472134 4.954183 4.591669 4.048596 8.872968 3.961544 0.000000 2.872304 7.876419 7.856082 9.779086 7.969750 5.978410 5.220985 6.910127 5.377867 4.679946 3.416022 7.037446 4.476988 6.118620 3.870494 2.157173 4.422557 6.082912 9.072780 5.295042 3.406098 1.082732 9.047866 2.153809 6.096528 4.648954 6.439524 7.587149 5.529150 4.821945 4.182191 6.969853 4.954222 2.472847 4.084068 6.916070 9.500033 5.638364 4.298395 0.000000 11.586643 3.135864 2.099113 2.153868 5.932064 5.294774 4.976657 4.488288 6.708810 6.185551 7.466323 5.536322 7.153120 7.772789 8.531470 7.810931 8.513689 9.042764 3.140989 9.377313 9.721780 9.089228 1.078871 9.948556 4.055998 5.057710 4.667419 5.164871 6.472443 6.072501 6.607955 7.761439 8.554519 7.225032 9.013561 9.887663 4.169573 10.429234 10.568359 9.523561 0.000000 C19H17ClN4 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048996 0.1259751 0.1173536 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= 638 RedAO= T EigKep= 1.12D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.79D-07 NBFU= 635 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= 652 652 652 652 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77831126478 -1413.77831126 1 1.408483385118e+03 -7.515381313505e+03 2.588973138501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. PT638.600S Tue Jul 13 16:54:26 2021 GINC-CIBELES19 PAULAPLA 13-Jul-2021 0 Wavefunction fenbuconazoleCONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7783113 RMSD=4.345e-09 Dipole=0.9919675,1.4040757,-0.2664495 Quadrupole=-25.5527494,6.5644455,18.9883039,-5.7267394,0.3536146,-0.2145275 PG=C01 [X(C19H17Cl1N4)] 0 5.5577788448 0.179684803 0.2637873881 0 -3.7996819639 0.9501228917 0.3383183025 0 -4.0041950956 1.3693746987 1.6200605406 0 -5.8193342046 0.2617004058 0.8488840642 0 -2.6322626899 -2.2140215299 -1.0088366711 0 -1.4928127128 0.0002987666 -0.1865199636 0 -1.148819024 -0.2133681195 1.3201202194 0 -2.5381260333 1.1567291269 -0.3567079162 0 -0.2806006034 0.3785075892 -1.0559959343 0 -0.1511554477 -1.3444180853 1.6426543163 0 1.2934620827 -1.0238609954 1.3333686239 0 -2.112101404 -1.2399047913 -0.6712249014 0 0.5367198025 1.4420778428 -0.6557797117 0 0.0203367806 -0.2924963764 -2.242786925 0 1.9597967352 -1.6262508797 0.2635347062 0 1.982204221 -0.0731002138 2.0952185335 0 1.6494843588 1.8023576752 -1.4102543312 0 1.1323971149 0.0723014069 -3.0026676615 0 -4.8893356105 0.2910163433 -0.0958351223 0 1.9550623935 1.115639923 -2.5860212236 0 3.2663519306 -1.2720166179 -0.0680103599 0 3.2887283927 0.2949479259 1.784913272 0 -5.2247134753 0.9341639272 1.8744035681 0 3.9102103069 -0.3055055907 0.6948826731 0 -2.083752523 -0.4295676025 1.8391788027 0 -0.7834214293 0.7360771338 1.716048507 0 -2.0967822035 2.0753613187 0.0237483144 0 -2.7600192871 1.2831268901 -1.4156906303 0 -0.4474305529 -2.2604859601 1.1239853999 0 -0.2456399475 -1.5476013034 2.7134023104 0 0.3240393599 1.9791672485 0.2600768191 0 -0.5966123914 -1.1175867094 -2.5778830807 0 1.443542154 -2.3613606604 -0.3429794342 0 1.4856733594 0.4042971316 2.9334700068 0 2.2834339265 2.6142710913 -1.0727378929 0 1.3565131662 -0.4692718805 -3.9146793386 0 -4.9613221408 -0.1283099512 -1.0864761693 0 2.8273443876 1.390880506 -3.1678423516 0 3.7643347887 -1.7291198792 -0.9136284078 0 3.8087598365 1.0403270552 2.3733746594 0 -5.7038375723 1.1115284793 2.8246374301 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF8/opt #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 fenbuconazole CONF8 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 40 41 35 14 14 14 14 12 12 12 12 12 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 34.9688527 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 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 3 2 2 2 2 0 0 0 0 0 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 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2104.1908648581 41 41 41 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 -0.0529075100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.389420 0.000000 9.730683 1.363987 0.000000 11.392443 2.193991 2.261943 0.000000 8.627061 3.631736 4.651239 4.442719 0.000000 7.067234 2.549366 3.383067 4.456364 2.622549 0.000000 6.800646 3.056914 3.278447 4.718206 3.409877 1.560112 0.000000 8.178221 1.455085 2.470261 3.608442 3.434544 1.568112 2.572760 0.000000 5.988993 3.828158 4.691295 5.858309 3.500535 1.538989 2.598085 2.488183 0.000000 6.067627 4.503105 4.712865 5.944572 3.733967 2.637079 1.542282 3.993847 3.204363 0.000000 4.558171 5.552194 5.820218 7.244257 4.723740 3.335010 2.573288 4.721483 3.186436 1.511732 0.000000 7.855988 2.943353 3.954535 4.278916 1.154752 1.468524 2.438677 2.454439 2.474207 3.034843 3.957642 0.000000 5.258353 4.476006 5.079827 6.637524 4.851202 2.533364 3.079890 3.102506 1.399774 3.677027 3.257334 3.769552 0.000000 6.096649 4.774804 5.820675 6.630786 3.500168 2.569744 3.750666 3.493319 1.396167 4.028970 3.865829 2.813305 2.407071 0.000000 4.025777 6.309904 6.810516 8.026324 4.801189 3.843010 3.574367 5.325504 3.283230 2.537227 1.396932 4.195640 3.504986 3.438321 0.000000 4.025267 6.128939 6.176041 7.907556 5.959195 4.157819 3.228585 5.287514 3.905687 2.524339 1.399545 5.077202 3.457337 4.766062 2.401634 0.000000 4.550851 5.785951 6.429181 7.953652 5.884369 3.823477 4.398704 4.366105 2.424474 4.739700 3.954963 4.893981 1.391862 2.781303 3.827952 3.989534 0.000000 5.501387 6.021475 7.031116 7.949647 4.834801 3.850662 4.896126 4.652937 2.424841 5.023307 4.475346 4.205268 2.781906 1.395412 3.773294 5.170276 2.407541 0.000000 10.453895 1.345457 2.211477 1.325991 3.493303 3.410148 4.031228 2.519067 4.708503 5.305407 6.480626 3.223015 5.574994 5.390248 7.121494 7.221590 6.838715 6.690200 0.000000 4.687962 6.457263 7.298510 8.542191 5.883681 4.346198 5.163166 5.016001 2.807584 5.326325 4.514066 5.075121 2.417455 2.417400 3.954486 4.829891 1.395488 1.392454 7.329858 0.000000 2.732794 7.418345 7.917537 9.259734 6.046998 4.927726 4.747776 6.298739 4.034999 3.822430 2.432640 5.412269 3.893928 4.028117 1.393733 2.786754 3.723930 3.869518 8.304161 3.709550 0.000000 2.734173 7.264121 7.373486 9.156094 7.011284 5.180396 4.490684 6.267491 4.562659 3.813209 2.433976 6.128405 3.853108 5.220138 2.787769 1.392392 3.894676 5.255499 8.391541 4.642981 2.426768 0.000000 10.928196 2.095359 1.320517 1.362891 4.994492 4.364240 4.270477 3.499306 5.774101 5.566564 6.827386 4.571122 6.312996 6.779860 7.795371 7.280316 7.667942 8.058628 2.099514 8.454437 8.985455 8.537874 0.000000 1.770801 7.819602 8.142419 9.747280 7.024888 5.482978 5.098352 6.695149 4.593076 4.297942 2.787664 6.245606 4.032217 4.874545 2.394690 2.394193 3.739729 4.640136 8.855116 4.075118 1.389497 1.391025 9.293809 0.000000 7.825985 2.664684 2.640512 3.925953 3.405339 2.153474 1.090993 2.746764 3.505193 2.147209 3.466209 2.638101 4.073665 4.594391 4.501666 4.089576 5.429306 5.834292 3.483506 6.187252 5.742013 5.421385 3.424418 6.103474 0.000000 6.529124 3.322918 3.283849 5.132000 4.421119 2.159716 1.091660 2.748137 2.839879 2.175685 2.749049 3.371790 2.804778 4.168497 3.900722 2.906411 4.102408 5.135878 4.509937 5.113821 4.859627 4.096552 4.448527 4.915064 1.750643 0.000000 7.889456 2.065184 2.585508 4.222275 4.444297 2.171377 2.795979 1.087849 2.709922 4.254552 4.776405 3.387361 2.792515 3.902067 5.496841 5.054207 4.020623 4.857884 3.316103 4.914205 6.322702 5.939301 3.809358 6.496376 3.093643 2.526357 0.000000 8.557102 2.065996 3.281950 3.940941 3.523053 2.182274 3.510004 1.089338 2.663688 4.802462 5.413892 2.709191 3.386919 3.301069 5.793180 6.054298 4.439972 4.374414 2.694493 4.861041 6.682975 6.914312 4.125677 7.174276 3.739630 3.743527 1.771864 0.000000 6.538877 4.707746 5.106129 5.940914 3.053618 2.814497 2.172811 4.270927 3.427016 1.093607 2.145644 2.652451 4.224345 3.927715 2.633889 3.410436 5.227439 4.996701 5.265800 5.561865 4.023693 4.574489 5.795804 4.795322 2.557599 3.072917 4.767647 4.935100 0.000000 6.531753 4.950845 4.881688 6.149477 4.471593 3.515819 2.130058 4.689826 4.233141 1.093943 2.132518 3.877378 4.571833 5.119555 3.297270 2.742188 5.640768 6.098896 5.730291 6.326123 4.488462 4.092535 5.626211 4.784173 2.322267 2.549335 4.877174 5.602190 1.753616 0.000000 5.534454 4.250898 4.577665 6.406046 5.285139 2.723292 2.846088 3.041187 2.158645 3.630916 3.333154 4.143010 1.082816 3.393673 3.959136 3.213885 2.139643 3.864593 5.491430 3.392077 4.397163 3.735117 5.872541 4.274273 3.754068 2.211695 2.434231 3.578280 4.395016 4.333756 0.000000 6.901778 4.799928 5.951414 6.397030 2.794271 2.787734 4.039427 3.724998 2.157383 4.250038 4.345004 2.438650 3.395704 1.083370 3.855856 5.438669 3.864503 2.141436 5.154823 3.390931 4.609317 6.010418 6.741799 5.628670 4.711199 4.680685 4.383368 3.434304 3.877152 5.320319 4.300175 0.000000 4.873605 6.238709 6.888378 7.813473 4.132464 3.771484 3.755011 5.313269 3.314806 2.742257 2.149784 3.742728 3.922539 3.148806 1.083866 3.386902 4.303259 3.618489 6.870337 4.169223 2.141241 3.871513 7.761630 3.374633 4.575527 4.335099 5.687960 5.665945 2.395400 3.585667 4.522958 3.271697 0.000000 4.874392 5.913351 5.726698 7.597958 6.273338 4.332312 3.150390 5.251894 4.363053 2.720922 2.153347 5.351748 3.854895 5.424608 3.387694 1.084950 4.566109 5.955901 7.059055 5.584901 3.871657 2.140595 6.814079 3.375422 3.825389 2.596341 4.908454 6.141127 3.756620 2.618355 3.313101 6.084986 4.287862 0.000000 4.293582 6.462567 6.952353 8.653443 6.890614 4.677422 5.049918 5.087688 3.401939 5.382546 4.472739 5.859745 2.144505 3.865219 4.457846 4.165171 1.083980 3.392805 7.602662 2.154936 4.132655 3.815239 8.238973 3.781002 6.067663 4.550884 4.547417 5.227426 6.003871 6.168651 2.453361 4.948423 5.098517 4.644363 0.000000 5.960819 6.832936 7.921563 8.643995 5.234349 4.715753 5.809071 5.520077 3.401609 5.824337 5.277646 4.810942 3.865973 2.147520 4.377216 6.055354 3.393859 1.084110 7.360179 2.153030 4.369067 6.066535 8.876692 5.272215 6.704020 6.143068 5.823368 5.124616 5.643652 6.903706 4.948681 2.453984 4.042847 6.904850 4.294654 0.000000 10.609880 2.131306 3.237977 2.152652 3.127417 3.585669 4.509337 2.838268 4.708179 5.662577 6.766091 3.086444 5.734116 5.116731 7.208900 7.637983 6.894568 6.391044 1.078140 7.185570 8.368988 8.745705 3.156744 9.050344 4.114683 5.104524 3.780788 2.635578 5.459627 6.220219 5.847197 4.717378 6.823605 7.616258 7.746511 6.930370 0.000000 4.549544 7.510320 8.342326 9.600739 6.889407 5.430079 6.206875 6.061813 3.891544 6.284441 5.333355 6.127989 3.400006 3.401290 4.650814 5.527867 2.155408 2.153783 8.378191 1.084043 4.110074 5.093499 9.511491 4.355568 7.245907 6.108910 5.907773 5.856644 6.517393 7.257200 4.285236 4.285317 4.896333 6.324511 2.486360 2.486217 8.203862 0.000000 2.871635 8.121580 8.739011 9.945679 6.415657 5.581861 5.605909 6.954085 4.563317 4.691870 3.413444 5.901745 4.532161 4.224698 2.157001 3.869309 4.146150 3.812650 8.923886 3.763379 1.082590 3.406638 9.781063 2.152967 6.592944 5.802972 7.050209 7.203672 4.708841 5.410009 5.192746 4.707608 2.472134 4.954183 4.591669 4.048596 8.872968 3.961544 0.000000 2.872304 7.876419 7.856082 9.779086 7.969750 5.978410 5.220985 6.910127 5.377867 4.679946 3.416022 7.037446 4.476988 6.118620 3.870494 2.157173 4.422557 6.082912 9.072780 5.295042 3.406098 1.082732 9.047866 2.153809 6.096528 4.648954 6.439524 7.587149 5.529150 4.821945 4.182191 6.969853 4.954222 2.472847 4.084068 6.916070 9.500033 5.638364 4.298395 0.000000 11.586643 3.135864 2.099113 2.153868 5.932064 5.294774 4.976657 4.488288 6.708810 6.185551 7.466323 5.536322 7.153120 7.772789 8.531470 7.810931 8.513689 9.042764 3.140989 9.377313 9.721780 9.089228 1.078871 9.948556 4.055998 5.057710 4.667419 5.164871 6.472443 6.072501 6.607955 7.761439 8.554519 7.225032 9.013561 9.887663 4.169573 10.429234 10.568359 9.523561 0.000000 C19H17ClN4 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048996 0.1259751 0.1173536 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= 638 RedAO= T EigKep= 1.12D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.79D-07 NBFU= 635 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= 652 652 652 652 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77831126478 -1413.77831126 1 1.408483385118e+03 -7.515381313505e+03 2.588973138501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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 4.8762 254.26 0.0023 0.000 85 91 -0.13156 87 89 0.16100 87 90 -0.13958 88 89 0.48840 88 90 0.41624 -1413.59911299 2 Singlet-A 5.0955 243.32 0.0140 0.000 87 89 0.12974 88 89 -0.46240 88 90 0.48962 3 Singlet-A 5.1662 239.99 0.0116 0.000 85 89 0.16923 85 90 -0.15709 86 89 -0.10636 86 90 -0.15713 87 89 -0.12977 87 91 -0.20407 87 93 0.13290 88 91 -0.30024 88 92 0.46248 4 Singlet-A 5.3908 229.99 0.1253 0.000 85 89 0.12651 86 89 -0.17131 87 90 0.13321 87 91 -0.10432 88 90 0.10584 88 91 0.58307 88 92 0.21091 88 93 -0.10293 5 Singlet-A 5.4868 225.97 0.0114 0.000 86 89 0.14463 86 90 0.22136 86 92 -0.19681 87 89 0.38458 87 90 -0.26939 88 90 -0.19837 88 92 0.31121 6 Singlet-A 5.6386 219.88 0.0213 0.000 85 90 -0.13671 86 89 -0.28398 86 90 -0.14937 87 89 0.42706 87 90 0.21987 87 91 -0.13695 88 92 -0.22397 88 93 -0.17881 7 Singlet-A 5.6567 219.18 0.0039 0.000 87 89 0.15008 87 90 0.13419 88 93 0.58274 88 94 0.20494 88 95 0.15270 8 Singlet-A 5.6956 217.68 0.0328 0.000 85 89 -0.13162 86 89 0.19134 86 90 0.29117 86 91 -0.14344 87 90 0.48729 88 92 0.14048 88 94 -0.10034 9 Singlet-A 5.7122 217.05 0.0004 0.000 86 90 0.19137 88 93 -0.23328 88 94 0.43471 88 95 0.37122 88 98 0.17883 10 Singlet-A 5.8062 213.54 0.0153 0.000 85 89 0.46956 87 91 0.48332 87 92 -0.11327 PT27394.300S Tue Jul 13 17:23:05 2021 GINC-CIBELES19 PAULAPLA 13-Jul-2021 0 Electronic spectrum fenbuconazole CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7783113 RMSD=3.229e-09 PG=C01 [X(C19H17Cl1N4)] 0 5.5577788448 0.179684803 0.2637873881 0 -3.7996819639 0.9501228917 0.3383183025 0 -4.0041950956 1.3693746987 1.6200605406 0 -5.8193342046 0.2617004058 0.8488840642 0 -2.6322626899 -2.2140215299 -1.0088366711 0 -1.4928127128 0.0002987666 -0.1865199636 0 -1.148819024 -0.2133681195 1.3201202194 0 -2.5381260333 1.1567291269 -0.3567079162 0 -0.2806006034 0.3785075892 -1.0559959343 0 -0.1511554477 -1.3444180853 1.6426543163 0 1.2934620827 -1.0238609954 1.3333686239 0 -2.112101404 -1.2399047913 -0.6712249014 0 0.5367198025 1.4420778428 -0.6557797117 0 0.0203367806 -0.2924963764 -2.242786925 0 1.9597967352 -1.6262508797 0.2635347062 0 1.982204221 -0.0731002138 2.0952185335 0 1.6494843588 1.8023576752 -1.4102543312 0 1.1323971149 0.0723014069 -3.0026676615 0 -4.8893356105 0.2910163433 -0.0958351223 0 1.9550623935 1.115639923 -2.5860212236 0 3.2663519306 -1.2720166179 -0.0680103599 0 3.2887283927 0.2949479259 1.784913272 0 -5.2247134753 0.9341639272 1.8744035681 0 3.9102103069 -0.3055055907 0.6948826731 0 -2.083752523 -0.4295676025 1.8391788027 0 -0.7834214293 0.7360771338 1.716048507 0 -2.0967822035 2.0753613187 0.0237483144 0 -2.7600192871 1.2831268901 -1.4156906303 0 -0.4474305529 -2.2604859601 1.1239853999 0 -0.2456399475 -1.5476013034 2.7134023104 0 0.3240393599 1.9791672485 0.2600768191 0 -0.5966123914 -1.1175867094 -2.5778830807 0 1.443542154 -2.3613606604 -0.3429794342 0 1.4856733594 0.4042971316 2.9334700068 0 2.2834339265 2.6142710913 -1.0727378929 0 1.3565131662 -0.4692718805 -3.9146793386 0 -4.9613221408 -0.1283099512 -1.0864761693 0 2.8273443876 1.390880506 -3.1678423516 0 3.7643347887 -1.7291198792 -0.9136284078 0 3.8087598365 1.0403270552 2.3733746594 0 -5.7038375723 1.1115284793 2.8246374301 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF8/opt #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 fenbuconazole CONF8 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 40 41 35 14 14 14 14 12 12 12 12 12 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 34.9688527 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 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 3 2 2 2 2 0 0 0 0 0 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 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1097 A 1097 1596 1241 88 88 2104.1908648581 41 41 41 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 -0.0529075100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.389420 0.000000 9.730683 1.363987 0.000000 11.392443 2.193991 2.261943 0.000000 8.627061 3.631736 4.651239 4.442719 0.000000 7.067234 2.549366 3.383067 4.456364 2.622549 0.000000 6.800646 3.056914 3.278447 4.718206 3.409877 1.560112 0.000000 8.178221 1.455085 2.470261 3.608442 3.434544 1.568112 2.572760 0.000000 5.988993 3.828158 4.691295 5.858309 3.500535 1.538989 2.598085 2.488183 0.000000 6.067627 4.503105 4.712865 5.944572 3.733967 2.637079 1.542282 3.993847 3.204363 0.000000 4.558171 5.552194 5.820218 7.244257 4.723740 3.335010 2.573288 4.721483 3.186436 1.511732 0.000000 7.855988 2.943353 3.954535 4.278916 1.154752 1.468524 2.438677 2.454439 2.474207 3.034843 3.957642 0.000000 5.258353 4.476006 5.079827 6.637524 4.851202 2.533364 3.079890 3.102506 1.399774 3.677027 3.257334 3.769552 0.000000 6.096649 4.774804 5.820675 6.630786 3.500168 2.569744 3.750666 3.493319 1.396167 4.028970 3.865829 2.813305 2.407071 0.000000 4.025777 6.309904 6.810516 8.026324 4.801189 3.843010 3.574367 5.325504 3.283230 2.537227 1.396932 4.195640 3.504986 3.438321 0.000000 4.025267 6.128939 6.176041 7.907556 5.959195 4.157819 3.228585 5.287514 3.905687 2.524339 1.399545 5.077202 3.457337 4.766062 2.401634 0.000000 4.550851 5.785951 6.429181 7.953652 5.884369 3.823477 4.398704 4.366105 2.424474 4.739700 3.954963 4.893981 1.391862 2.781303 3.827952 3.989534 0.000000 5.501387 6.021475 7.031116 7.949647 4.834801 3.850662 4.896126 4.652937 2.424841 5.023307 4.475346 4.205268 2.781906 1.395412 3.773294 5.170276 2.407541 0.000000 10.453895 1.345457 2.211477 1.325991 3.493303 3.410148 4.031228 2.519067 4.708503 5.305407 6.480626 3.223015 5.574994 5.390248 7.121494 7.221590 6.838715 6.690200 0.000000 4.687962 6.457263 7.298510 8.542191 5.883681 4.346198 5.163166 5.016001 2.807584 5.326325 4.514066 5.075121 2.417455 2.417400 3.954486 4.829891 1.395488 1.392454 7.329858 0.000000 2.732794 7.418345 7.917537 9.259734 6.046998 4.927726 4.747776 6.298739 4.034999 3.822430 2.432640 5.412269 3.893928 4.028117 1.393733 2.786754 3.723930 3.869518 8.304161 3.709550 0.000000 2.734173 7.264121 7.373486 9.156094 7.011284 5.180396 4.490684 6.267491 4.562659 3.813209 2.433976 6.128405 3.853108 5.220138 2.787769 1.392392 3.894676 5.255499 8.391541 4.642981 2.426768 0.000000 10.928196 2.095359 1.320517 1.362891 4.994492 4.364240 4.270477 3.499306 5.774101 5.566564 6.827386 4.571122 6.312996 6.779860 7.795371 7.280316 7.667942 8.058628 2.099514 8.454437 8.985455 8.537874 0.000000 1.770801 7.819602 8.142419 9.747280 7.024888 5.482978 5.098352 6.695149 4.593076 4.297942 2.787664 6.245606 4.032217 4.874545 2.394690 2.394193 3.739729 4.640136 8.855116 4.075118 1.389497 1.391025 9.293809 0.000000 7.825985 2.664684 2.640512 3.925953 3.405339 2.153474 1.090993 2.746764 3.505193 2.147209 3.466209 2.638101 4.073665 4.594391 4.501666 4.089576 5.429306 5.834292 3.483506 6.187252 5.742013 5.421385 3.424418 6.103474 0.000000 6.529124 3.322918 3.283849 5.132000 4.421119 2.159716 1.091660 2.748137 2.839879 2.175685 2.749049 3.371790 2.804778 4.168497 3.900722 2.906411 4.102408 5.135878 4.509937 5.113821 4.859627 4.096552 4.448527 4.915064 1.750643 0.000000 7.889456 2.065184 2.585508 4.222275 4.444297 2.171377 2.795979 1.087849 2.709922 4.254552 4.776405 3.387361 2.792515 3.902067 5.496841 5.054207 4.020623 4.857884 3.316103 4.914205 6.322702 5.939301 3.809358 6.496376 3.093643 2.526357 0.000000 8.557102 2.065996 3.281950 3.940941 3.523053 2.182274 3.510004 1.089338 2.663688 4.802462 5.413892 2.709191 3.386919 3.301069 5.793180 6.054298 4.439972 4.374414 2.694493 4.861041 6.682975 6.914312 4.125677 7.174276 3.739630 3.743527 1.771864 0.000000 6.538877 4.707746 5.106129 5.940914 3.053618 2.814497 2.172811 4.270927 3.427016 1.093607 2.145644 2.652451 4.224345 3.927715 2.633889 3.410436 5.227439 4.996701 5.265800 5.561865 4.023693 4.574489 5.795804 4.795322 2.557599 3.072917 4.767647 4.935100 0.000000 6.531753 4.950845 4.881688 6.149477 4.471593 3.515819 2.130058 4.689826 4.233141 1.093943 2.132518 3.877378 4.571833 5.119555 3.297270 2.742188 5.640768 6.098896 5.730291 6.326123 4.488462 4.092535 5.626211 4.784173 2.322267 2.549335 4.877174 5.602190 1.753616 0.000000 5.534454 4.250898 4.577665 6.406046 5.285139 2.723292 2.846088 3.041187 2.158645 3.630916 3.333154 4.143010 1.082816 3.393673 3.959136 3.213885 2.139643 3.864593 5.491430 3.392077 4.397163 3.735117 5.872541 4.274273 3.754068 2.211695 2.434231 3.578280 4.395016 4.333756 0.000000 6.901778 4.799928 5.951414 6.397030 2.794271 2.787734 4.039427 3.724998 2.157383 4.250038 4.345004 2.438650 3.395704 1.083370 3.855856 5.438669 3.864503 2.141436 5.154823 3.390931 4.609317 6.010418 6.741799 5.628670 4.711199 4.680685 4.383368 3.434304 3.877152 5.320319 4.300175 0.000000 4.873605 6.238709 6.888378 7.813473 4.132464 3.771484 3.755011 5.313269 3.314806 2.742257 2.149784 3.742728 3.922539 3.148806 1.083866 3.386902 4.303259 3.618489 6.870337 4.169223 2.141241 3.871513 7.761630 3.374633 4.575527 4.335099 5.687960 5.665945 2.395400 3.585667 4.522958 3.271697 0.000000 4.874392 5.913351 5.726698 7.597958 6.273338 4.332312 3.150390 5.251894 4.363053 2.720922 2.153347 5.351748 3.854895 5.424608 3.387694 1.084950 4.566109 5.955901 7.059055 5.584901 3.871657 2.140595 6.814079 3.375422 3.825389 2.596341 4.908454 6.141127 3.756620 2.618355 3.313101 6.084986 4.287862 0.000000 4.293582 6.462567 6.952353 8.653443 6.890614 4.677422 5.049918 5.087688 3.401939 5.382546 4.472739 5.859745 2.144505 3.865219 4.457846 4.165171 1.083980 3.392805 7.602662 2.154936 4.132655 3.815239 8.238973 3.781002 6.067663 4.550884 4.547417 5.227426 6.003871 6.168651 2.453361 4.948423 5.098517 4.644363 0.000000 5.960819 6.832936 7.921563 8.643995 5.234349 4.715753 5.809071 5.520077 3.401609 5.824337 5.277646 4.810942 3.865973 2.147520 4.377216 6.055354 3.393859 1.084110 7.360179 2.153030 4.369067 6.066535 8.876692 5.272215 6.704020 6.143068 5.823368 5.124616 5.643652 6.903706 4.948681 2.453984 4.042847 6.904850 4.294654 0.000000 10.609880 2.131306 3.237977 2.152652 3.127417 3.585669 4.509337 2.838268 4.708179 5.662577 6.766091 3.086444 5.734116 5.116731 7.208900 7.637983 6.894568 6.391044 1.078140 7.185570 8.368988 8.745705 3.156744 9.050344 4.114683 5.104524 3.780788 2.635578 5.459627 6.220219 5.847197 4.717378 6.823605 7.616258 7.746511 6.930370 0.000000 4.549544 7.510320 8.342326 9.600739 6.889407 5.430079 6.206875 6.061813 3.891544 6.284441 5.333355 6.127989 3.400006 3.401290 4.650814 5.527867 2.155408 2.153783 8.378191 1.084043 4.110074 5.093499 9.511491 4.355568 7.245907 6.108910 5.907773 5.856644 6.517393 7.257200 4.285236 4.285317 4.896333 6.324511 2.486360 2.486217 8.203862 0.000000 2.871635 8.121580 8.739011 9.945679 6.415657 5.581861 5.605909 6.954085 4.563317 4.691870 3.413444 5.901745 4.532161 4.224698 2.157001 3.869309 4.146150 3.812650 8.923886 3.763379 1.082590 3.406638 9.781063 2.152967 6.592944 5.802972 7.050209 7.203672 4.708841 5.410009 5.192746 4.707608 2.472134 4.954183 4.591669 4.048596 8.872968 3.961544 0.000000 2.872304 7.876419 7.856082 9.779086 7.969750 5.978410 5.220985 6.910127 5.377867 4.679946 3.416022 7.037446 4.476988 6.118620 3.870494 2.157173 4.422557 6.082912 9.072780 5.295042 3.406098 1.082732 9.047866 2.153809 6.096528 4.648954 6.439524 7.587149 5.529150 4.821945 4.182191 6.969853 4.954222 2.472847 4.084068 6.916070 9.500033 5.638364 4.298395 0.000000 11.586643 3.135864 2.099113 2.153868 5.932064 5.294774 4.976657 4.488288 6.708810 6.185551 7.466323 5.536322 7.153120 7.772789 8.531470 7.810931 8.513689 9.042764 3.140989 9.377313 9.721780 9.089228 1.078871 9.948556 4.055998 5.057710 4.667419 5.164871 6.472443 6.072501 6.607955 7.761439 8.554519 7.225032 9.013561 9.887663 4.169573 10.429234 10.568359 9.523561 0.000000 C19H17ClN4 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 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048996 0.1259751 0.1173536 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= 1097 RedAO= T EigKep= 1.06D-06 NBF= 1097 NBsUse= 1092 1.00D-06 EigRej= 8.53D-07 NBFU= 1092 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= 1216 1216 1216 1216 1216 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78313250011 -1413.84714475922 -0.064012259109 -1413.84713091152 0.000013847695 -1413.84743697860 -0.000306067072 -1413.84747383421 -0.000036855617 -1413.84747882409 -0.000004989874 -1413.84747968800 -0.000000863914 -1413.84747973754 -0.000000049534 -1413.84747974478 -0.000000007244 -1413.84747974503 -0.000000000246 -1413.84747974490 0.000000000122 -1413.84747974514 -0.000000000237 -1413.84747975 12 1.408168313486e+03 -7.515461324269e+03 2.589299052417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT27621.700S Tue Jul 13 17:51:55 2021 GINC-CIBELES19 PAULAPLA 13-Jul-2021 0 Single Point fenbuconazole CONF8water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8474797 RMSD=4.420e-09 Dipole=0.9818294,1.4074249,-0.2491591 Quadrupole=-25.3209379,6.4980986,18.8228393,-5.9236975,0.4207275,-0.3739845 PG=C01 [X(C19H17Cl1N4)] 0 5.5577788448 0.179684803 0.2637873881 0 -3.7996819639 0.9501228917 0.3383183025 0 -4.0041950956 1.3693746987 1.6200605406 0 -5.8193342046 0.2617004058 0.8488840642 0 -2.6322626899 -2.2140215299 -1.0088366711 0 -1.4928127128 0.0002987666 -0.1865199636 0 -1.148819024 -0.2133681195 1.3201202194 0 -2.5381260333 1.1567291269 -0.3567079162 0 -0.2806006034 0.3785075892 -1.0559959343 0 -0.1511554477 -1.3444180853 1.6426543163 0 1.2934620827 -1.0238609954 1.3333686239 0 -2.112101404 -1.2399047913 -0.6712249014 0 0.5367198025 1.4420778428 -0.6557797117 0 0.0203367806 -0.2924963764 -2.242786925 0 1.9597967352 -1.6262508797 0.2635347062 0 1.982204221 -0.0731002138 2.0952185335 0 1.6494843588 1.8023576752 -1.4102543312 0 1.1323971149 0.0723014069 -3.0026676615 0 -4.8893356105 0.2910163433 -0.0958351223 0 1.9550623935 1.115639923 -2.5860212236 0 3.2663519306 -1.2720166179 -0.0680103599 0 3.2887283927 0.2949479259 1.784913272 0 -5.2247134753 0.9341639272 1.8744035681 0 3.9102103069 -0.3055055907 0.6948826731 0 -2.083752523 -0.4295676025 1.8391788027 0 -0.7834214293 0.7360771338 1.716048507 0 -2.0967822035 2.0753613187 0.0237483144 0 -2.7600192871 1.2831268901 -1.4156906303 0 -0.4474305529 -2.2604859601 1.1239853999 0 -0.2456399475 -1.5476013034 2.7134023104 0 0.3240393599 1.9791672485 0.2600768191 0 -0.5966123914 -1.1175867094 -2.5778830807 0 1.443542154 -2.3613606604 -0.3429794342 0 1.4856733594 0.4042971316 2.9334700068 0 2.2834339265 2.6142710913 -1.0727378929 0 1.3565131662 -0.4692718805 -3.9146793386 0 -4.9613221408 -0.1283099512 -1.0864761693 0 2.8273443876 1.390880506 -3.1678423516 0 3.7643347887 -1.7291198792 -0.9136284078 0 3.8087598365 1.0403270552 2.3733746594 0 -5.7038375723 1.1115284793 2.8246374301