Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization propiconazole_RS CONF23 gas EM64L-G16RevC.01 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2645932/Gau-14218.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2645932/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF23/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RS CONF23 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7283 1.7241 1.3975 1.4225 1.3903 1.409 1.3365 1.4367 1.342 1.3095 1.3075 1.3505 1.5301 1.5273 1.5422 1.5154 1.0978 1.0914 1.095 1.5235 1.0953 1.0953 1.0877 1.0911 1.3932 1.3912 1.5217 1.0944 1.0921 1.3864 1.3834 1.0809 1.0912 1.0911 1.0898 1.3832 1.0805 1.3833 1.0806 1.0786 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 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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.862 106.2515 121.0872 109.6233 129.0733 102.6965 102.6337 105.2409 108.494 110.4137 108.2758 112.6214 111.525 103.0345 109.8317 109.5241 114.4551 110.3043 109.471 104.2255 108.4237 111.3369 112.9215 111.4808 108.4034 113.839 109.1568 107.7405 110.2436 109.2496 106.3107 111.4398 107.8083 109.8824 110.3595 108.8456 108.4569 123.2487 119.4465 117.2363 112.4309 109.3166 109.6413 109.514 109.6267 106.1129 121.8996 116.4794 121.6135 122.2468 119.135 118.6146 111.4277 111.3613 111.3451 107.4866 107.515 107.4953 119.3256 120.0901 120.5823 118.8922 120.4825 120.6243 110.169 123.1628 126.6679 119.3356 119.9955 120.6682 114.8747 121.8028 123.3215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -33.2469 -148.9593 88.541 15.7158 138.0738 -101.6714 37.6706 153.5331 -82.6723 -26.8686 -147.3956 93.4364 175.5552 0.4365 -97.636 23.611 141.6305 76.4382 -162.3148 -44.2953 -0.5778 179.5924 -175.1918 4.9784 -0.1697 179.4735 0.4358 -179.7419 -0.1636 -179.8007 -67.113 173.1387 54.2261 179.16 59.4117 -59.5008 54.7092 -65.039 176.0484 -164.2449 18.852 -46.9254 136.1716 75.0496 -101.8534 6.7367 124.2007 -113.4715 -112.4615 5.0024 127.3303 123.5719 -118.9641 3.3637 61.525 -62.1142 -177.1567 176.8277 53.1885 -61.854 -58.762 177.5988 62.5563 177.4289 55.5834 -60.3518 -59.5233 178.6312 62.696 56.9543 -64.8913 179.1736 0.4632 -178.5031 177.4301 -1.5362 178.2852 -1.0154 1.198 -178.1026 -59.9246 60.082 -179.9564 61.8087 -178.1848 -58.2231 177.8478 -62.1456 57.8161 -178.2103 1.2646 0.8092 -179.7158 -0.1302 -179.7619 179.1739 -0.4578 -179.979 0.3229 0.5486 -179.1494 179.6494 -0.6546 -0.7194 178.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2187.8379296717 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.74D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.47D-07 NBFU= 599 Berny optimization. local minimum Step number 17 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00265 0.00373 0.00402 0.00458 0.00557 0.01018 0.01019 0.01542 0.02033 0.02210 0.02263 0.02277 0.02289 0.02308 0.02311 0.02317 0.02525 0.02607 0.03310 0.03596 0.03609 0.03922 0.03983 0.04522 0.04604 0.04884 0.04924 0.05090 0.05511 0.05544 0.05571 0.05629 0.05750 0.06593 0.08017 0.08392 0.08519 0.09264 0.09336 0.10958 0.11222 0.11619 0.12243 0.12340 0.12974 0.15605 0.15608 0.15939 0.15992 0.15999 0.16002 0.16009 0.16019 0.16106 0.16290 0.19397 0.20439 0.21802 0.21939 0.22190 0.22445 0.22769 0.23578 0.24241 0.24785 0.25054 0.25698 0.26532 0.29256 0.29695 0.30180 0.30455 0.30784 0.32112 0.32872 0.33849 0.34198 0.34217 0.34254 0.34308 0.34464 0.34600 0.34646 0.34679 0.34714 0.34800 0.34911 0.35292 0.35880 0.35934 0.35987 0.36209 0.36343 0.38066 0.38612 0.40804 0.41350 0.42132 0.44383 0.44814 0.46015 0.48065 0.48411 0.48464 0.51478 0.53281 0.55014 0.57512 0.61567 0.71174 -6.60331280e-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 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 3.32300 3.31690 2.68299 2.73125 2.66434 2.70157 2.56955 2.73992 2.55562 2.49792 2.49500 2.57632 2.90041 2.90421 2.92613 2.87362 2.07205 2.05994 2.06955 2.89360 2.07225 2.07381 2.05396 2.05992 2.64716 2.64144 2.89262 2.07284 2.06760 2.63141 2.62632 2.04414 2.06865 2.06835 2.06556 2.62520 2.04273 2.62539 2.04438 2.03752 2.03928 1.88317 1.84464 2.11263 1.91078 2.25384 1.78882 1.79334 1.83285 1.88133 1.92936 1.87981 1.97282 1.96096 1.80154 1.90408 1.89245 2.00524 1.92929 1.92463 1.81940 1.87945 1.92458 1.97595 1.94849 1.91263 1.97900 1.88983 1.88634 1.92273 1.91502 1.86721 1.94577 1.88210 1.92168 1.91998 1.87848 1.91605 2.15674 2.07661 2.04845 1.96591 1.90441 1.90033 1.91505 1.91891 1.85588 2.13242 2.02878 2.12184 2.13335 2.06295 2.08680 1.94088 1.93811 1.94347 1.87788 1.88058 1.88005 2.07833 2.09812 2.10668 2.07048 2.11026 2.10242 1.92513 2.13904 2.21893 2.07865 2.09078 2.11373 2.00662 2.12384 2.15271 -0.55450 -2.55519 1.57861 0.22057 2.36047 -1.82618 0.67421 2.67595 -1.43044 -0.52119 -2.62459 1.57245 3.04671 0.01180 -1.75642 0.35293 2.44313 1.25539 -2.91845 -0.82825 -0.01345 3.11468 -3.03715 0.09097 -0.00677 3.12982 0.00859 -3.11876 -0.00094 -3.13744 -1.18609 3.01006 0.92300 3.12778 1.04074 -1.04631 0.94389 -1.14315 3.05298 -2.92464 0.27500 -0.87589 2.32376 1.25608 -1.82745 0.18152 2.21897 -1.89593 -1.88934 0.14811 2.31639 2.20215 -2.04359 0.12469 1.06024 -1.07909 -3.09595 3.07270 0.93337 -1.08349 -1.01637 3.12749 1.11063 -3.13328 1.01869 -1.00004 -1.01228 3.13969 1.12096 1.03899 -1.09222 -3.11096 0.01630 -3.10656 3.10070 -0.02215 3.10404 -0.02337 0.01691 -3.11050 -1.04277 1.04780 -3.14035 1.08243 -3.11019 -1.01515 3.11769 -1.07493 1.02011 -3.11118 0.01903 0.01273 -3.14025 -0.00226 -3.13635 3.12496 -0.00912 3.13780 0.00284 0.00765 -3.12732 3.14030 -0.00796 -0.00876 3.12616 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 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 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00007 -0.00010 -0.00008 0.00010 0.00012 0.00010 -0.00001 0.00003 0.00001 0.00009 0.00009 0.00010 -0.00006 0.00009 0.00005 0.00003 0.00004 -0.00014 -0.00016 -0.00016 -0.00005 -0.00001 0.00012 0.00016 -0.00010 -0.00003 -0.00001 -0.00005 0.00007 -0.00000 -0.00007 -0.00005 -0.00003 -0.00013 -0.00010 -0.00009 -0.00010 -0.00008 -0.00006 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00011 -0.00012 -0.00012 -0.00010 -0.00011 -0.00011 -0.00012 -0.00012 -0.00013 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00009 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00005 0.00004 -0.00003 0.00004 -0.00003 -0.00006 -0.00002 -0.00007 -0.00000 0.00005 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00002 0.00004 -0.00000 0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00006 -0.00003 -0.00009 -0.00022 -0.00007 -0.00006 -0.00006 -0.00005 -0.00024 -0.00024 -0.00023 -0.00001 0.00003 0.00015 0.00020 0.00013 -0.00001 0.00009 0.00003 -0.00014 0.00000 -0.00004 -0.00006 -0.00008 0.00005 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00005 0.00011 0.00001 0.00007 0.00001 0.00008 0.00002 0.00004 0.00003 0.00001 0.00003 0.00001 0.00003 0.00004 0.00003 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00007 -0.00006 -0.00007 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 0.00000 0.00005 -0.00006 -0.00002 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00004 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00006 0.00002 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 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00008 -0.00006 -0.00008 0.00011 0.00010 0.00014 0.00003 0.00003 0.00003 0.00003 0.00005 0.00002 -0.00028 0.00003 -0.00000 -0.00003 -0.00002 -0.00038 -0.00040 -0.00039 -0.00007 0.00002 0.00027 0.00036 0.00002 -0.00004 0.00008 -0.00002 -0.00006 -0.00000 -0.00011 -0.00011 -0.00011 -0.00007 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 0.00004 0.00008 0.00001 0.00005 0.00001 0.00004 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00009 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00006 0.00005 0.00005 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00003 3.32297 3.31686 2.68297 2.73125 2.66433 2.70155 2.56958 2.73990 2.55564 2.49791 2.49499 2.57634 2.90041 2.90428 2.92615 2.87362 2.07205 2.05994 2.06955 2.89360 2.07225 2.07381 2.05396 2.05992 2.64717 2.64143 2.89261 2.07284 2.06760 2.63139 2.62632 2.04413 2.06865 2.06835 2.06556 2.62520 2.04274 2.62539 2.04438 2.03752 2.03928 1.88318 1.84467 2.11261 1.91078 2.25382 1.78880 1.79332 1.83281 1.88135 1.92938 1.87980 1.97283 1.96096 1.80153 1.90410 1.89246 2.00523 1.92927 1.92465 1.81939 1.87948 1.92460 1.97593 1.94847 1.91264 1.97899 1.88983 1.88634 1.92273 1.91503 1.86721 1.94578 1.88210 1.92167 1.91996 1.87849 1.91606 2.15675 2.07659 2.04845 1.96591 1.90442 1.90032 1.91505 1.91891 1.85588 2.13244 2.02878 2.12182 2.13335 2.06296 2.08679 1.94088 1.93810 1.94346 1.87788 1.88058 1.88006 2.07835 2.09811 2.10667 2.07048 2.11026 2.10242 1.92513 2.13904 2.21892 2.07866 2.09080 2.11371 2.00665 2.12383 2.15270 -0.55459 -2.55524 1.57852 0.22068 2.36057 -1.82604 0.67424 2.67598 -1.43042 -0.52116 -2.62454 1.57247 3.04643 0.01183 -1.75642 0.35290 2.44312 1.25501 -2.91885 -0.82863 -0.01351 3.11470 -3.03688 0.09133 -0.00674 3.12979 0.00867 -3.11878 -0.00101 -3.13744 -1.18620 3.00995 0.92289 3.12771 1.04067 -1.04639 0.94381 -1.14323 3.05290 -2.92460 0.27508 -0.87587 2.32381 1.25609 -1.82741 0.18143 2.21889 -1.89603 -1.88943 0.14803 2.31629 2.20206 -2.04367 0.12459 1.06023 -1.07909 -3.09595 3.07268 0.93336 -1.08351 -1.01641 3.12746 1.11059 -3.13330 1.01866 -1.00007 -1.01230 3.13966 1.12092 1.03898 -1.09225 -3.11098 0.01631 -3.10653 3.10068 -0.02216 3.10402 -0.02339 0.01692 -3.11049 -1.04271 1.04785 -3.14029 1.08250 -3.11012 -1.01508 3.11776 -1.07486 1.02018 -3.11116 0.01905 0.01273 -3.14024 -0.00226 -3.13633 3.12496 -0.00911 3.13779 0.00284 0.00764 -3.12732 3.14031 -0.00796 -0.00877 3.12614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000943 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.289715e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7585 1.7552 1.4198 1.4453 1.4099 1.4296 1.3597 1.4499 1.3524 1.3218 1.3203 1.3633 1.5348 1.5368 1.5484 1.5207 1.0965 1.0901 1.0952 1.5312 1.0966 1.0974 1.0869 1.0901 1.4008 1.3978 1.5307 1.0969 1.0941 1.3925 1.3898 1.0817 1.0947 1.0945 1.093 1.3892 1.081 1.3893 1.0818 1.0782 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.8976 105.6902 121.0448 109.4795 129.1357 102.4921 102.7506 105.0144 107.7925 110.5445 107.7054 113.0342 112.3549 103.2208 109.0959 108.4291 114.8915 110.5403 110.2734 104.2441 107.6848 110.2705 113.2137 111.6402 109.5859 113.3886 108.2793 108.0793 110.1641 109.7228 106.983 111.4844 107.8362 110.1041 110.007 107.6291 109.7817 123.5723 118.981 117.3675 112.6381 109.1148 108.8811 109.7243 109.9455 106.3343 122.1787 116.2407 121.5726 122.2317 118.1985 119.5649 111.2042 111.0453 111.3526 107.5945 107.7491 107.7191 119.0793 120.2133 120.7041 118.6297 120.9092 120.4597 110.3017 122.558 127.1351 119.098 119.793 121.1079 114.9708 121.6872 123.3414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -31.7708 -146.4013 90.4474 12.6378 135.2447 -104.6322 38.6293 153.3206 -81.9584 -29.8621 -150.378 90.0949 174.5635 0.6761 -100.6352 20.2214 139.9813 71.9285 -167.2149 -47.455 -0.7704 178.4577 -174.0158 5.2123 -0.3878 179.3257 0.492 -178.6919 -0.054 -179.7621 -67.9577 172.4635 52.8842 179.2087 59.6299 -59.9493 54.081 -65.4978 174.9229 -167.5697 15.7566 -50.1846 133.1417 71.9683 -104.7054 10.4004 127.1377 -108.6291 -108.251 8.4863 132.7195 126.1736 -117.0891 7.1441 60.747 -61.8272 -177.3848 176.0526 53.4784 -62.0792 -58.2336 179.1922 63.6346 -179.5237 58.3668 -57.2982 -57.9992 179.8912 64.2262 59.5298 -62.5797 -178.2448 0.9337 -177.9927 177.6572 -1.2691 177.8485 -1.3391 0.969 -178.2186 -59.7461 60.0344 -179.9286 62.0187 -178.2008 -58.1638 178.6306 -61.5889 58.4481 -178.2577 1.0903 0.7292 -179.9228 -0.1295 -179.6995 179.0473 -0.5227 179.7829 0.1624 0.4382 -179.1823 179.9261 -0.4561 -0.5019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0477228092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325390 0.000000 4.503440 6.640163 0.000000 2.951783 6.738787 2.215255 0.000000 4.332344 6.501522 2.899808 3.642519 0.000000 4.292766 5.891322 3.987174 4.482262 1.336489 0.000000 6.256539 6.950717 4.207103 5.605697 2.172732 2.241961 0.000000 3.149612 6.044655 1.397484 1.390288 2.452019 3.314609 4.281959 0.000000 4.906227 7.007451 1.422473 2.330553 4.291304 5.322127 5.585006 2.279443 0.000000 3.936041 6.963267 2.321928 1.408960 4.646876 5.548973 6.357559 2.239299 1.542200 0.000000 6.234920 8.465833 2.404703 3.396627 5.152088 6.343669 6.252727 3.495324 1.515428 2.570976 0.000000 3.470355 6.741549 2.377101 2.368161 1.436736 2.415234 3.572188 1.530072 3.561399 3.547777 4.452012 0.000000 2.733645 4.518327 2.403044 2.428810 2.907425 3.205364 4.403485 1.527322 3.063281 2.992909 4.512508 2.527587 0.000000 7.315500 8.871639 2.964147 4.610859 5.413802 6.604251 5.983118 4.316720 2.546345 3.935750 1.523512 5.090804 5.203038 0.000000 1.728346 3.975409 3.705479 2.991297 3.730808 3.642369 5.309276 2.570371 4.196479 3.686925 5.671089 3.265694 1.393151 6.510765 0.000000 3.996424 3.975306 2.731794 3.591402 3.321173 3.503038 4.123921 2.521340 3.366037 3.800963 4.741175 3.448102 1.391164 5.074905 2.377014 0.000000 8.650986 10.381125 4.374903 5.816849 6.663533 7.910499 7.132180 5.680262 3.895523 5.101830 2.530949 6.313903 6.680322 1.521661 7.967255 6.595245 0.000000 2.654435 2.687512 4.814884 4.328459 4.691417 4.298919 5.900004 3.845245 5.242097 4.835496 6.752086 4.510381 2.426481 7.479431 1.386387 2.757323 8.975732 0.000000 4.494025 2.696428 4.105800 4.769717 4.366328 4.176910 4.844118 3.813662 4.600084 4.927789 5.985692 4.644275 2.429580 6.256359 2.767857 1.383396 7.770461 2.403870 0.000000 5.586842 7.090157 3.096197 4.491656 1.342041 2.189064 1.307532 3.239514 4.500713 5.243451 5.102228 2.509179 3.733202 4.979037 4.780869 3.722566 6.132399 5.633634 4.754811 0.000000 3.951121 1.724139 4.963722 5.053759 4.950453 4.530035 5.689999 4.320544 5.397646 5.349482 6.875593 5.070600 2.794235 7.359185 2.390352 2.382519 8.878310 1.383212 1.383271 5.614689 0.000000 5.524101 6.193690 4.578186 5.528674 2.066470 1.309497 1.350498 4.240641 5.951669 6.449134 6.860226 3.446538 4.067964 6.835753 4.653805 3.943788 8.095085 5.107634 4.458612 2.075070 5.014980 0.000000 5.249186 6.474694 2.066945 3.103290 4.806128 5.685842 5.852248 2.883752 1.097765 2.181378 2.147243 4.281504 3.148877 2.784370 4.258753 3.069187 4.181402 5.063673 4.107253 4.934028 4.989417 6.202113 0.000000 4.595481 7.991972 3.119677 2.036738 5.424666 6.405472 7.185001 3.126426 2.209212 1.091401 2.623490 4.212706 4.042770 4.135327 4.639119 4.887528 5.033756 5.809877 6.015630 5.995743 6.400132 7.334266 2.930332 0.000000 3.775182 6.362978 3.034675 2.075304 5.234835 5.951572 6.896226 2.794532 2.194121 1.094996 3.354631 4.220658 2.995624 4.632464 3.423333 3.716715 5.839519 4.363401 4.605335 5.897653 4.867009 6.861266 2.324909 1.773347 0.000000 6.227146 9.075410 2.668973 3.282529 5.059404 6.324504 6.320656 3.555422 2.141371 2.759935 1.095267 4.218714 4.833456 2.162278 5.924378 5.289902 2.781005 7.133430 6.611244 5.076588 7.418429 6.919865 3.049980 2.552008 3.740500 0.000000 6.708204 8.888956 3.332326 3.928090 6.156906 7.307502 7.304693 4.278573 2.123146 2.804571 1.095305 5.366013 5.167335 2.149669 6.208258 5.399773 2.745683 7.229698 6.543863 6.170690 7.365408 7.868918 2.463919 2.587915 3.376010 1.753037 0.000000 2.823145 6.698742 3.318250 2.628526 2.050158 2.501865 4.192027 2.163840 4.347844 3.989413 5.321303 1.087691 2.816215 6.098657 3.069175 3.939554 7.309506 4.294069 4.959129 3.324697 5.094606 3.740525 5.045644 4.598214 4.529501 5.034662 6.149408 0.000000 4.261685 7.800155 2.575273 2.607830 2.078685 3.231666 3.974407 2.147115 3.648688 3.689142 4.182890 1.091085 3.461205 4.814127 4.255328 4.332970 5.847485 5.549392 5.608091 2.765895 6.112508 4.107710 4.548396 4.113228 4.562515 3.709126 5.121774 1.767760 0.000000 7.532445 8.431467 3.289165 5.032227 5.788887 6.858696 6.182465 4.637314 2.758571 4.224100 2.149817 5.586082 5.225944 1.094352 6.528044 4.848934 2.150711 7.332065 5.871542 5.325814 7.038229 7.007538 2.545258 4.567665 4.696199 3.061432 2.505357 6.585505 5.497625 0.000000 7.146840 8.669233 2.652710 4.578336 4.642729 5.840243 5.014404 4.018684 2.798958 4.220721 2.152259 4.532179 4.938169 1.092074 6.300742 4.768185 2.150446 7.279947 5.987555 4.041183 7.135922 5.959713 3.141952 4.565153 4.992421 2.509014 3.053561 5.595932 4.242951 1.747453 0.000000 4.866911 4.820968 2.350474 3.858185 3.292834 3.729074 3.750142 2.696101 3.046585 3.906373 4.211425 3.571367 2.137268 4.266600 3.360292 1.080904 5.769547 3.838044 2.124712 3.308212 3.356650 3.930070 2.708148 4.937735 4.010654 4.830456 4.945729 4.307267 4.273864 3.990790 3.887270 0.000000 9.031837 10.743808 4.973562 6.180294 7.489157 8.722136 8.080051 6.223672 4.203326 5.263011 2.799903 7.017600 7.164713 2.172433 8.385877 7.101499 1.091229 9.364380 8.222651 7.061244 9.280971 8.979384 4.378728 5.060439 5.888489 3.145922 2.565936 7.963806 6.583184 2.516156 3.067440 6.339552 0.000000 8.709132 10.932880 4.574163 5.812262 6.636841 7.940679 7.220352 5.773281 4.228953 5.258316 2.800049 6.204708 6.955584 2.171487 8.208120 7.046369 1.091069 9.322817 8.306813 6.144294 9.355776 8.182859 4.752333 5.055516 6.127192 2.604607 3.104666 7.160184 5.569513 3.067767 2.517775 6.274989 1.759751 0.000000 9.443737 10.794067 5.025525 6.690481 7.090912 8.296794 7.237156 6.387031 4.708193 6.031256 3.481422 6.939780 7.301187 2.170288 8.639615 7.049813 1.089751 9.579401 8.158278 6.374165 9.355469 8.313867 4.868884 6.056753 6.735794 3.781179 3.749961 7.980970 6.498593 2.491497 2.489559 6.124161 1.759009 1.758657 0.000000 2.767427 2.836129 5.784926 5.013742 5.512539 4.998724 6.772093 4.711810 6.160517 5.569853 7.667309 5.266570 3.401042 8.480198 2.142834 3.837818 9.961366 1.080534 3.384683 6.543837 2.145150 5.855626 6.013521 6.462041 5.024481 7.998749 8.092078 4.863570 6.290863 8.353153 8.305547 4.918507 10.317439 10.277961 10.601437 0.000000 5.574273 2.851924 4.711679 5.682158 5.012781 4.808959 5.063389 4.665495 5.167803 5.712746 6.435136 5.468753 3.404770 6.480982 3.848396 2.144341 7.955734 3.385016 1.080618 5.152337 2.145713 4.817643 4.533589 6.789710 5.396409 7.155598 6.976626 5.882077 6.381824 5.953514 6.200622 2.449304 8.408669 8.587392 8.216337 4.280416 0.000000 6.131129 7.803346 2.845098 4.506606 2.132645 3.215905 2.134828 3.386845 4.141102 5.070483 4.443210 2.846941 4.166793 4.154748 5.361411 4.142248 5.181960 6.311563 5.300154 1.078619 6.276870 3.132811 4.646776 5.706752 5.841947 4.373352 5.534183 3.823468 2.756654 4.610198 3.150878 3.520589 6.157155 5.149166 5.388034 7.266514 5.645622 0.000000 6.089096 6.130175 5.575719 6.458886 3.105809 2.089635 2.141804 5.183891 6.916008 7.383761 7.877356 4.431038 4.799813 7.818066 5.195741 4.563121 9.088189 5.403851 4.787242 3.115754 5.208885 1.078523 7.081596 8.303542 7.708940 7.977880 8.868625 4.582907 5.136020 7.917182 6.942488 4.638123 9.971153 9.211710 9.258359 6.046073 5.033825 4.144350 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3079354 0.1658095 0.1517581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381056 0.000000 4.580505 6.694581 0.000000 3.048219 6.813436 2.245165 0.000000 4.306079 6.554008 2.920153 3.670323 0.000000 4.250010 6.003743 4.061506 4.543854 1.359750 0.000000 6.211051 6.920261 4.218163 5.639194 2.193432 2.264390 0.000000 3.194011 6.091685 1.419778 1.409908 2.467385 3.372365 4.293627 0.000000 5.037760 7.113442 1.445316 2.351766 4.333001 5.426888 5.622603 2.316453 0.000000 4.068806 7.024676 2.347399 1.429607 4.683927 5.631243 6.388492 2.263140 1.548440 0.000000 6.337627 8.588091 2.416476 3.387155 5.154609 6.403956 6.279299 3.508252 1.520653 2.586929 0.000000 3.470457 6.804579 2.388145 2.379029 1.449901 2.446339 3.605129 1.534833 3.580285 3.570846 4.423485 0.000000 2.770947 4.556410 2.430868 2.458736 2.935144 3.292619 4.398442 1.536844 3.125592 3.016571 4.564981 2.551844 0.000000 7.403646 9.003997 2.954911 4.602569 5.395595 6.652280 5.988717 4.321263 2.550625 3.951777 1.531230 5.046299 5.255248 0.000000 1.758454 4.011211 3.748997 3.050246 3.724082 3.666226 5.263229 2.589435 4.291938 3.757296 5.751829 3.276268 1.400819 6.585454 0.000000 4.040749 4.011709 2.736857 3.605254 3.392909 3.666153 4.153191 2.529302 3.393911 3.782358 4.782040 3.495612 1.397788 5.128133 2.390882 0.000000 8.720211 10.532631 4.356586 5.792045 6.587939 7.894954 7.089064 5.664767 3.912533 5.133749 2.547955 6.217454 6.724552 1.530706 8.034515 6.651752 0.000000 2.682617 2.717032 4.857670 4.388490 4.694511 4.338472 5.842760 3.868119 5.341637 4.901611 6.847951 4.532695 2.438009 7.574236 1.392480 2.773124 9.072318 0.000000 4.540018 2.726577 4.119209 4.797758 4.431193 4.335880 4.850772 3.829325 4.645364 4.924853 6.048428 4.694753 2.440799 6.333556 2.783890 1.389788 7.859499 2.419566 0.000000 5.553753 7.059312 3.073120 4.506045 1.352377 2.214559 1.320297 3.228352 4.500026 5.250741 5.087365 2.531068 3.705850 4.934050 4.731892 3.712608 6.041849 5.578459 4.731398 0.000000 3.985545 1.755226 4.989282 5.095890 4.979079 4.626508 5.650445 4.336563 5.471846 5.379240 6.959230 5.104502 2.801213 7.450903 2.397752 2.389970 8.980399 1.389199 1.389297 5.565126 0.000000 5.474654 6.250670 4.636119 5.585110 2.091349 1.321840 1.363329 4.284508 6.043118 6.518495 6.923003 3.482649 4.120789 6.886376 4.645676 4.069445 8.086827 5.102440 4.574222 2.096759 5.060692 0.000000 5.421421 6.617872 2.072001 3.142398 4.856958 5.819199 5.878219 2.929635 1.096480 2.188917 2.161050 4.313250 3.237209 2.793436 4.393536 3.111149 4.220276 5.207744 4.174059 4.914417 5.101425 6.310052 0.000000 4.711004 8.040025 3.164683 2.044221 5.473085 6.485346 7.241271 3.155998 2.217329 1.090072 2.650951 4.243294 4.061955 4.167743 4.694861 4.870765 5.087309 5.861038 6.007849 6.033669 6.418555 7.411833 2.928766 0.000000 3.900565 6.377982 3.023649 2.080384 5.228845 5.994308 6.867897 2.774883 2.201767 1.095160 3.400665 4.210530 2.963363 4.670547 3.458476 3.630835 5.916343 4.394090 4.538066 5.849142 4.846744 6.881236 2.340513 1.785499 0.000000 6.262662 9.142825 2.659002 3.229568 5.010602 6.314186 6.318392 3.523849 2.135633 2.765551 1.096588 4.136279 4.835068 2.169054 5.944411 5.291566 2.785015 7.167623 6.630875 5.042515 7.447348 6.924849 3.053160 2.595620 3.771777 0.000000 6.850271 9.049874 3.353829 3.930175 6.171872 7.385789 7.337952 4.306507 2.133648 2.829119 1.097411 5.349888 5.241622 2.164055 6.323657 5.455338 2.790486 7.365249 6.628450 6.161087 7.483267 7.946748 2.493180 2.605655 3.459188 1.763467 0.000000 2.796105 6.774081 3.329610 2.629544 2.061304 2.517157 4.226704 2.163007 4.365475 4.007419 5.285929 1.086908 2.839975 6.051734 3.077660 3.993196 7.205928 4.321028 5.021275 3.352352 5.139525 3.769581 5.086025 4.613847 4.520400 4.937455 6.127076 0.000000 4.280206 7.852387 2.548800 2.597508 2.092117 3.257508 4.021265 2.134792 3.615116 3.685635 4.090025 1.090062 3.470024 4.698383 4.267101 4.352307 5.669192 5.570001 5.635117 2.805097 6.133941 4.146952 4.520519 4.128039 4.536488 3.570924 5.037342 1.780889 0.000000 7.686857 8.636311 3.314957 5.063114 5.837622 6.991344 6.240372 4.691249 2.779420 4.250986 2.155890 5.602563 5.338258 1.096899 6.669625 4.961014 2.163233 7.499042 6.012942 5.324632 7.201410 7.136066 2.572538 4.589442 4.746756 3.068107 2.503254 6.604366 5.434857 0.000000 7.157265 8.710536 2.592343 4.533430 4.580583 5.834519 4.986418 3.971829 2.766460 4.200324 2.150835 4.449915 4.921509 1.094128 6.294849 4.756899 2.163979 7.286211 5.991284 3.963499 7.141916 5.961967 3.098200 4.580772 4.967511 2.515383 3.060182 5.511576 4.109973 1.753672 0.000000 4.901479 4.867514 2.315591 3.836602 3.384315 3.919977 3.831207 2.682350 3.014894 3.838099 4.207780 3.612324 2.133738 4.286619 3.368151 1.081711 5.796387 3.854699 2.141294 3.326314 3.372017 4.107484 2.666959 4.879232 3.878044 4.802466 4.945625 4.352806 4.277625 4.062356 3.860557 0.000000 9.149619 10.960365 4.976831 6.172337 7.440742 8.742024 8.061261 6.233670 4.235058 5.310855 2.813518 6.942542 7.247171 2.180259 8.502634 7.194218 1.094684 9.519094 8.358066 6.991538 9.440150 9.004991 4.446497 5.113656 6.004293 3.140234 2.609968 7.881744 6.416395 2.528708 3.080186 6.390510 0.000000 8.709336 11.019124 4.525425 5.746600 6.494025 7.840452 7.125069 5.710056 4.229032 5.274360 2.813273 6.045564 6.944928 2.178150 8.211631 7.053788 1.094525 9.352373 8.341779 6.010574 9.394686 8.097699 4.773542 5.111505 6.185407 2.604225 3.156352 6.987010 5.334508 3.079016 2.525413 6.262187 1.766543 0.000000 9.506513 10.946696 5.003108 6.668929 7.009747 8.276801 7.182625 6.370968 4.724246 6.061397 3.500256 6.843051 7.344572 2.180873 8.702893 7.109787 1.093046 9.672865 8.251171 6.272005 9.458241 8.299056 4.902501 6.109489 6.804293 3.790928 3.792012 7.878221 6.322040 2.505683 2.509437 6.161182 1.767091 1.766625 0.000000 2.789187 2.859316 5.833273 5.084595 5.499219 5.001036 6.693957 4.737584 6.272398 5.656388 7.774059 5.282295 3.413933 8.582082 2.149981 3.854056 10.065429 1.080969 3.399941 6.478811 2.152184 5.814761 6.173637 6.532838 5.088447 8.040224 8.245425 4.882484 6.311862 8.529429 8.313537 4.935575 10.485614 10.311109 10.700379 0.000000 5.621365 2.871269 4.722330 5.706311 5.099282 4.998468 5.099412 4.684594 5.200516 5.695671 6.495692 5.530676 3.419951 6.564179 3.865672 2.155585 8.058652 3.399093 1.081839 5.148381 2.150431 4.975126 4.576119 6.769001 5.311103 7.180745 7.053342 5.956179 6.416880 6.096621 6.217447 2.479278 8.555104 8.640753 8.327575 4.293036 0.000000 6.094425 7.711263 2.752493 4.487898 2.135620 3.239060 2.150469 3.335029 4.065409 5.028455 4.370572 2.857386 4.086565 4.036236 5.280271 4.046949 5.038219 6.216686 5.194770 1.078210 6.166582 3.155121 4.526628 5.712769 5.740681 4.319885 5.461195 3.846584 2.799470 4.506199 3.010653 3.427909 6.025048 4.995657 5.229921 7.171680 5.547567 0.000000 6.034432 6.221478 5.646206 6.523160 3.131814 2.100090 2.154172 5.237126 7.026104 7.465363 7.957761 4.468496 4.870961 7.891322 5.200572 4.720901 9.101016 5.416153 4.948162 3.137785 5.289861 1.079141 7.218046 8.388125 7.744152 7.992095 8.967767 4.612597 5.173943 8.077879 6.963146 4.850073 10.022351 9.139098 9.266503 6.013046 5.248964 4.167927 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3090487 0.1621557 0.1492656 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.3274979142 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472888698 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.6208104598 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474304401 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.1337993479 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476146846 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.8803825452 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475782803 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.0806331006 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475727965 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.2950364037 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475878542 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.4207359580 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476047827 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.4060525259 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476145998 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.2952565801 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476142597 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.1937889240 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476122265 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.1420018457 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476099644 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.0724533939 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476031868 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.0407316484 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475975854 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.0184054601 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475950462 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.0256889571 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475955318 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.0672852859 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475982185 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= 602 RedAO= T EigKep= 1.84D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.97D-07 NBFU= 599 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69121434608 -1816.89021779033 -0.199003444252 -1817.20101385798 -0.310796067650 -1817.22022469078 -0.019210832803 -1817.23897400594 -0.018749315155 -1817.23991861412 -0.000944608186 -1817.24002439615 -0.000105782021 -1817.24003350781 -0.000009111666 -1817.24003407070 -0.000000562886 -1817.24003416465 -0.000000093950 -1817.24003417049 -0.000000005839 -1817.24003417207 -0.000000001586 -1817.24003417222 -0.000000000146 -1817.24003417227 -0.000000000055 -1817.24003417232 -0.000000000042 -1817.24003417235 -0.000000000036 -1817.24003417 16 1.812067205773e+03 -8.652146386948e+03 2.835048940141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -1.32901197e+00 -1.25829720e+00 -1.37701064e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 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 0.000708651 0.011020312 0.009987814 0.012988426 -0.001486776 -0.006516436 -0.011093593 -0.003286184 -0.011771354 -0.001656745 0.010902400 0.011481077 -0.006306904 -0.002554354 0.010472767 0.015009509 0.012046754 0.003073392 -0.004624483 -0.004262390 -0.014096936 0.005003444 0.007556357 -0.007331338 0.000631582 -0.009134557 0.005608595 0.001842400 -0.010162284 0.008673109 -0.001035112 -0.000800543 0.002121179 -0.003096995 0.004627384 0.007112232 0.000628520 -0.001271852 -0.000944231 0.000348536 -0.000142311 -0.002512464 0.000911388 -0.003214303 -0.003257928 -0.003401468 -0.003738539 -0.002585977 -0.002896674 -0.001752810 0.000052670 0.004339909 0.002576980 0.001333899 -0.001103737 -0.003778296 -0.003854799 -0.012943003 -0.009609565 0.005825316 -0.005593533 0.000890744 0.003027986 0.007207750 0.005501935 -0.015805939 0.000306955 0.000842276 -0.001163911 -0.000518440 0.000899026 -0.000304284 0.001454932 0.001034623 -0.000870671 -0.000022593 0.001685045 -0.000401706 0.000666835 -0.001165792 0.001153278 0.001291316 -0.000984909 0.000370755 0.000325304 -0.002303958 0.000456908 0.001474417 -0.001054786 -0.000515709 0.000599945 0.001796814 -0.000761024 -0.001723043 0.000178920 0.001081474 0.000628661 -0.001496329 0.001781610 -0.001313407 0.001815744 0.000940847 -0.001128792 -0.001080311 -0.001806170 0.000393368 0.000328994 0.000148370 0.000634362 -0.000566905 -0.000818468 0.000666890 -0.000168463 0.001029610 0.000395424 0.000311911 -0.000413546 0.015805939 0.005155867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24417816879 -1817.24417877368 -0.000000604891 -1817.24417877443 -0.000000000749 -1817.24417878044 -0.000000006014 -1817.24417878099 -0.000000000552 -1817.24417878112 -0.000000000129 -1817.24417878101 0.000000000111 -1817.24417878118 -0.000000000174 -1817.24417878 8 1.811393274145e+03 -8.618115888056e+03 2.818458748063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT142763S Thu Sep 16 08:55:06 2021 -1.37357436e+00 -1.33817868e+00 -2.05233863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2441788 5.862E-9 6.239E-6 0.3478197,3.2667405,-3.6145603,2.1332004,-5.4397688,-1.5755912 C01 [X(C15H17Cl2N3O2)] -0.5492263 -1.3372135 1.2766206 0.000002749 -0.000003600 -0.000003601 -0.000007683 0.000002793 0.000003434 0.000006313 0.000005699 0.000017230 -0.000008178 -0.000012804 -0.000004675 -0.000007492 0.000016839 0.000011933 0.000004943 0.000011471 0.000002776 -0.000012170 -0.000002671 0.000002063 -0.000013667 0.000005622 -0.000009763 -0.000008871 -0.000006967 -0.000017844 0.000008401 0.000011357 0.000013364 -0.000004015 -0.000001181 0.000007947 0.000003485 -0.000003648 0.000000183 0.000024513 -0.000005621 -0.000009977 -0.000000105 -0.000001033 -0.000002006 0.000005392 0.000002975 0.000001347 -0.000002787 0.000003049 0.000001430 -0.000001226 -0.000002068 -0.000000036 -0.000015356 -0.000006577 -0.000002678 -0.000002202 0.000002633 0.000004172 0.000000618 -0.000013625 -0.000010011 0.000007783 0.000000913 -0.000002546 0.000008373 -0.000002111 0.000004096 0.000003264 0.000001247 0.000003621 -0.000002052 -0.000004018 -0.000002709 -0.000000452 -0.000003151 -0.000004416 0.000000529 -0.000000875 -0.000001124 0.000001455 -0.000000610 -0.000002001 0.000002873 -0.000003846 0.000002004 -0.000001910 -0.000001319 -0.000003049 -0.000000374 0.000000052 -0.000001679 0.000000510 0.000000574 0.000001303 0.000003409 0.000002254 -0.000000084 0.000001581 0.000000105 -0.000001172 0.000001462 -0.000000102 -0.000000218 0.000001703 0.000000819 -0.000001009 0.000002283 0.000001637 0.000001177 -0.000000147 0.000001777 -0.000002162 -0.000000961 0.000002765 0.000002046 -0.000001992 0.000001247 0.000002637 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization propiconazole_RS CONF23 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RS CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 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 14.2400000 5.6000000 5.6000000 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 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/propiconazole_RS/gas/CONF23/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7585 1.7552 1.4198 1.4453 1.4099 1.4296 1.3597 1.4499 1.3524 1.3218 1.3203 1.3633 1.5348 1.5368 1.5484 1.5207 1.0965 1.0901 1.0952 1.5312 1.0966 1.0974 1.0869 1.0901 1.4008 1.3978 1.5307 1.0969 1.0941 1.3925 1.3898 1.0817 1.0947 1.0945 1.093 1.3892 1.081 1.3893 1.0818 1.0782 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.8976 105.6902 121.0448 109.4795 129.1357 102.4921 102.7506 105.0144 107.7925 110.5445 107.7054 113.0342 112.3549 103.2208 109.0959 108.4291 114.8915 110.5403 110.2734 104.2441 107.6848 110.2705 113.2137 111.6402 109.5859 113.3886 108.2793 108.0793 110.1641 109.7228 106.983 111.4844 107.8362 110.1041 110.007 107.6291 109.7817 123.5723 118.981 117.3675 112.6381 109.1148 108.8811 109.7243 109.9455 106.3343 122.1787 116.2407 121.5726 122.2317 118.1985 119.5649 111.2042 111.0453 111.3526 107.5945 107.7491 107.7191 119.0793 120.2133 120.7041 118.6297 120.9092 120.4597 110.3017 122.558 127.1351 119.098 119.793 121.1079 114.9708 121.6872 123.3414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -31.7708 -146.4013 90.4474 12.6378 135.2447 -104.6322 38.6293 153.3206 -81.9584 -29.8621 -150.378 90.0949 174.5635 0.6761 -100.6352 20.2214 139.9813 71.9285 -167.2149 -47.455 -0.7704 178.4577 -174.0158 5.2123 -0.3878 179.3257 0.492 -178.6919 -0.054 -179.7621 -67.9577 172.4635 52.8842 179.2087 59.6299 -59.9493 54.081 -65.4978 174.9229 -167.5697 15.7566 -50.1846 133.1417 71.9683 -104.7054 10.4004 127.1377 -108.6291 -108.251 8.4863 132.7195 126.1736 -117.0891 7.1441 60.747 -61.8272 -177.3848 176.0526 53.4784 -62.0792 -58.2336 179.1922 63.6346 -179.5237 58.3668 -57.2982 -57.9992 179.8912 64.2262 59.5298 -62.5797 -178.2448 0.9337 -177.9927 177.6572 -1.2691 177.8485 -1.3391 0.969 -178.2186 -59.7461 60.0344 -179.9286 62.0187 -178.2008 -58.1638 178.6306 -61.5889 58.4481 -178.2577 1.0903 0.7292 -179.9228 -0.1295 -179.6995 179.0473 -0.5227 179.7829 0.1624 0.4382 -179.1823 179.9261 -0.4561 -0.5019 179.1159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00030 0.00229 0.00268 0.00289 0.00401 0.00419 0.00749 0.00882 0.01170 0.01282 0.01741 0.01775 0.02101 0.02265 0.02383 0.02486 0.02683 0.03028 0.03325 0.03570 0.03669 0.03684 0.03778 0.03889 0.03968 0.04264 0.04488 0.04568 0.04587 0.04975 0.05085 0.05386 0.05756 0.05789 0.06845 0.07129 0.07250 0.07363 0.07852 0.08399 0.09366 0.10085 0.10387 0.10710 0.10785 0.11326 0.11565 0.11736 0.11881 0.12159 0.12255 0.12517 0.13397 0.13784 0.14584 0.15832 0.15989 0.16083 0.17356 0.18089 0.18346 0.19234 0.19997 0.20799 0.21620 0.22037 0.22668 0.23402 0.23739 0.24236 0.24634 0.25627 0.25778 0.26222 0.27826 0.28256 0.28694 0.29183 0.29639 0.31387 0.31810 0.32169 0.32397 0.32679 0.32890 0.33069 0.33190 0.33344 0.33555 0.33780 0.34143 0.34273 0.34866 0.35290 0.36047 0.36266 0.36334 0.36538 0.36956 0.37239 0.38076 0.38577 0.41278 0.42823 0.45194 0.45886 0.46404 0.50447 0.51014 0.52297 0.60158 Angle between quadratic step and forces= 71.78 degrees. 1 2 0.00024939 0.00000005 0.00000002 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 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 3.32300 3.31690 2.68299 2.73125 2.66434 2.70157 2.56955 2.73992 2.55562 2.49792 2.49500 2.57632 2.90041 2.90421 2.92613 2.87362 2.07205 2.05994 2.06955 2.89360 2.07225 2.07381 2.05396 2.05992 2.64716 2.64144 2.89262 2.07284 2.06760 2.63141 2.62632 2.04414 2.06865 2.06835 2.06556 2.62520 2.04273 2.62539 2.04438 2.03752 2.03928 1.88317 1.84464 2.11263 1.91078 2.25384 1.78882 1.79334 1.83285 1.88133 1.92936 1.87981 1.97282 1.96096 1.80154 1.90408 1.89245 2.00524 1.92929 1.92463 1.81940 1.87945 1.92458 1.97595 1.94849 1.91263 1.97900 1.88983 1.88634 1.92273 1.91502 1.86721 1.94577 1.88210 1.92168 1.91998 1.87848 1.91605 2.15674 2.07661 2.04845 1.96591 1.90441 1.90033 1.91505 1.91891 1.85588 2.13242 2.02878 2.12184 2.13335 2.06295 2.08680 1.94088 1.93811 1.94347 1.87788 1.88058 1.88005 2.07833 2.09812 2.10668 2.07048 2.11026 2.10242 1.92513 2.13904 2.21893 2.07865 2.09078 2.11373 2.00662 2.12384 2.15271 -0.55450 -2.55519 1.57861 0.22057 2.36047 -1.82618 0.67421 2.67595 -1.43044 -0.52119 -2.62459 1.57245 3.04671 0.01180 -1.75642 0.35293 2.44313 1.25539 -2.91845 -0.82825 -0.01345 3.11468 -3.03715 0.09097 -0.00677 3.12982 0.00859 -3.11876 -0.00094 -3.13744 -1.18609 3.01006 0.92300 3.12778 1.04074 -1.04631 0.94389 -1.14315 3.05298 -2.92464 0.27500 -0.87589 2.32376 1.25608 -1.82745 0.18152 2.21897 -1.89593 -1.88934 0.14811 2.31639 2.20215 -2.04359 0.12469 1.06024 -1.07909 -3.09595 3.07270 0.93337 -1.08349 -1.01637 3.12749 1.11063 -3.13328 1.01869 -1.00004 -1.01228 3.13969 1.12096 1.03899 -1.09222 -3.11096 0.01630 -3.10656 3.10070 -0.02215 3.10404 -0.02337 0.01691 -3.11050 -1.04277 1.04780 -3.14035 1.08243 -3.11019 -1.01515 3.11769 -1.07493 1.02011 -3.11118 0.01903 0.01273 -3.14025 -0.00226 -3.13635 3.12496 -0.00912 3.13780 0.00284 0.00765 -3.12732 3.14030 -0.00796 -0.00876 3.12616 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00000 -0.00002 0.00003 -0.00001 0.00008 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00001 -0.00000 -0.00006 -0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00002 -0.00004 0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00004 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00005 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00007 -0.00003 -0.00007 0.00008 0.00006 0.00013 0.00004 0.00005 0.00004 0.00000 0.00004 -0.00004 -0.00041 0.00005 0.00007 0.00002 0.00006 -0.00049 -0.00053 -0.00049 -0.00008 0.00001 0.00042 0.00051 0.00000 -0.00005 0.00008 -0.00002 -0.00005 0.00001 -0.00019 -0.00018 -0.00020 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 0.00004 0.00011 0.00001 0.00008 -0.00002 0.00005 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00003 -0.00004 -0.00006 -0.00004 -0.00006 -0.00008 -0.00006 -0.00008 -0.00013 -0.00012 -0.00014 -0.00011 -0.00012 -0.00012 -0.00012 -0.00013 -0.00012 -0.00009 -0.00010 -0.00009 0.00005 0.00007 -0.00002 -0.00000 -0.00006 -0.00006 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00000 -0.00002 0.00003 -0.00001 0.00008 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00001 -0.00000 -0.00006 -0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00002 -0.00004 0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00004 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00005 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00007 -0.00003 -0.00007 0.00008 0.00006 0.00013 0.00004 0.00005 0.00004 0.00000 0.00004 -0.00004 -0.00041 0.00005 0.00007 0.00002 0.00006 -0.00049 -0.00053 -0.00049 -0.00008 0.00001 0.00042 0.00051 0.00000 -0.00005 0.00008 -0.00002 -0.00005 0.00001 -0.00019 -0.00018 -0.00020 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 0.00004 0.00011 0.00001 0.00008 -0.00002 0.00005 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00003 -0.00004 -0.00006 -0.00004 -0.00006 -0.00008 -0.00006 -0.00008 -0.00013 -0.00012 -0.00014 -0.00011 -0.00012 -0.00012 -0.00012 -0.00013 -0.00012 -0.00009 -0.00010 -0.00009 0.00005 0.00007 -0.00002 -0.00000 -0.00006 -0.00006 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00003 3.32297 3.31685 2.68296 2.73122 2.66435 2.70153 2.56957 2.73990 2.55566 2.49791 2.49498 2.57635 2.90040 2.90429 2.92618 2.87362 2.07204 2.05993 2.06955 2.89361 2.07225 2.07380 2.05396 2.05992 2.64716 2.64142 2.89261 2.07284 2.06760 2.63138 2.62631 2.04413 2.06865 2.06835 2.06555 2.62520 2.04275 2.62539 2.04438 2.03752 2.03928 1.88319 1.84467 2.11264 1.91078 2.25379 1.78881 1.79333 1.83280 1.88137 1.92938 1.87978 1.97283 1.96097 1.80152 1.90411 1.89248 2.00522 1.92925 1.92466 1.81938 1.87948 1.92461 1.97592 1.94845 1.91267 1.97898 1.88984 1.88633 1.92272 1.91504 1.86723 1.94579 1.88211 1.92166 1.91993 1.87849 1.91608 2.15675 2.07659 2.04846 1.96591 1.90442 1.90031 1.91505 1.91892 1.85589 2.13244 2.02878 2.12182 2.13334 2.06297 2.08679 1.94087 1.93810 1.94346 1.87789 1.88059 1.88006 2.07835 2.09811 2.10667 2.07048 2.11027 2.10241 1.92513 2.13902 2.21895 2.07865 2.09080 2.11371 2.00663 2.12384 2.15270 -0.55457 -2.55521 1.57854 0.22065 2.36053 -1.82605 0.67425 2.67600 -1.43040 -0.52119 -2.62455 1.57241 3.04630 0.01184 -1.75635 0.35295 2.44319 1.25490 -2.91898 -0.82874 -0.01353 3.11468 -3.03673 0.09148 -0.00676 3.12977 0.00866 -3.11878 -0.00099 -3.13744 -1.18627 3.00987 0.92281 3.12764 1.04060 -1.04646 0.94375 -1.14329 3.05283 -2.92460 0.27511 -0.87588 2.32384 1.25606 -1.82741 0.18147 2.21893 -1.89598 -1.88940 0.14806 2.31633 2.20210 -2.04362 0.12465 1.06018 -1.07913 -3.09601 3.07262 0.93331 -1.08357 -1.01650 3.12738 1.11050 -3.13339 1.01857 -1.00016 -1.01239 3.13957 1.12084 1.03890 -1.09232 -3.11105 0.01635 -3.10649 3.10069 -0.02215 3.10398 -0.02343 0.01691 -3.11049 -1.04279 1.04777 -3.14038 1.08242 -3.11020 -1.01516 3.11769 -1.07494 1.02010 -3.11117 0.01905 0.01273 -3.14024 -0.00226 -3.13631 3.12496 -0.00909 3.13778 0.00283 0.00762 -3.12733 3.14032 -0.00796 -0.00878 3.12613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001445 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.930889e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7585 1.7552 1.4198 1.4453 1.4099 1.4296 1.3597 1.4499 1.3524 1.3218 1.3203 1.3633 1.5348 1.5368 1.5484 1.5207 1.0965 1.0901 1.0952 1.5312 1.0966 1.0974 1.0869 1.0901 1.4008 1.3978 1.5307 1.0969 1.0941 1.3925 1.3898 1.0817 1.0947 1.0945 1.093 1.3892 1.081 1.3893 1.0818 1.0782 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.8976 105.6902 121.0448 109.4795 129.1357 102.4921 102.7506 105.0144 107.7925 110.5445 107.7054 113.0342 112.3549 103.2208 109.0959 108.4291 114.8915 110.5403 110.2734 104.2441 107.6848 110.2705 113.2137 111.6402 109.5859 113.3886 108.2793 108.0793 110.1641 109.7228 106.983 111.4844 107.8362 110.1041 110.007 107.6291 109.7817 123.5723 118.981 117.3675 112.6381 109.1148 108.8811 109.7243 109.9455 106.3343 122.1787 116.2407 121.5726 122.2317 118.1985 119.5649 111.2042 111.0453 111.3526 107.5945 107.7491 107.7191 119.0793 120.2133 120.7041 118.6297 120.9092 120.4597 110.3017 122.558 127.1351 119.098 119.793 121.1079 114.9708 121.6872 123.3414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -31.7708 -146.4013 90.4474 12.6378 135.2447 -104.6322 38.6293 153.3206 -81.9584 -29.8621 -150.378 90.0949 174.5635 0.6761 -100.6352 20.2214 139.9813 71.9285 -167.2149 -47.455 -0.7704 178.4577 -174.0158 5.2123 -0.3878 179.3257 0.492 -178.6919 -0.054 -179.7621 -67.9577 172.4635 52.8842 179.2087 59.6299 -59.9493 54.081 -65.4978 174.9229 -167.5697 15.7566 -50.1846 133.1417 71.9683 -104.7054 10.4004 127.1377 -108.6291 -108.251 8.4863 132.7195 126.1736 -117.0891 7.1441 60.747 -61.8272 -177.3848 176.0526 53.4784 -62.0792 -58.2336 179.1922 63.6346 -179.5237 58.3668 -57.2982 -57.9992 179.8912 64.2262 59.5298 -62.5797 -178.2448 0.9337 -177.9927 177.6572 -1.2691 177.8485 -1.3391 0.969 -178.2186 -59.7461 60.0344 -179.9286 62.0187 -178.2008 -58.1638 178.6306 -61.5889 58.4481 -178.2577 1.0903 0.7292 -179.9228 -0.1295 -179.6995 179.0473 -0.5227 179.7829 0.1624 0.4382 -179.1823 179.9261 -0.4561 -0.5019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.0672852859 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475982185 0.000000 5.381056 0.000000 4.580505 6.694581 0.000000 3.048219 6.813436 2.245165 0.000000 4.306079 6.554008 2.920153 3.670323 0.000000 4.250010 6.003743 4.061506 4.543854 1.359750 0.000000 6.211051 6.920261 4.218163 5.639194 2.193432 2.264390 0.000000 3.194011 6.091685 1.419778 1.409908 2.467385 3.372365 4.293627 0.000000 5.037760 7.113442 1.445316 2.351766 4.333001 5.426888 5.622603 2.316453 0.000000 4.068806 7.024676 2.347399 1.429607 4.683927 5.631243 6.388492 2.263140 1.548440 0.000000 6.337627 8.588091 2.416476 3.387155 5.154609 6.403956 6.279299 3.508252 1.520653 2.586929 0.000000 3.470457 6.804579 2.388145 2.379029 1.449901 2.446339 3.605129 1.534833 3.580285 3.570846 4.423485 0.000000 2.770947 4.556410 2.430868 2.458736 2.935144 3.292619 4.398442 1.536844 3.125592 3.016571 4.564981 2.551844 0.000000 7.403646 9.003997 2.954911 4.602569 5.395595 6.652280 5.988717 4.321263 2.550625 3.951777 1.531230 5.046299 5.255248 0.000000 1.758454 4.011211 3.748997 3.050246 3.724082 3.666226 5.263229 2.589435 4.291938 3.757296 5.751829 3.276268 1.400819 6.585454 0.000000 4.040749 4.011709 2.736857 3.605254 3.392909 3.666153 4.153191 2.529302 3.393911 3.782358 4.782040 3.495612 1.397788 5.128133 2.390882 0.000000 8.720211 10.532631 4.356586 5.792045 6.587939 7.894954 7.089064 5.664767 3.912533 5.133749 2.547955 6.217454 6.724552 1.530706 8.034515 6.651752 0.000000 2.682617 2.717032 4.857670 4.388490 4.694511 4.338472 5.842760 3.868119 5.341637 4.901611 6.847951 4.532695 2.438009 7.574236 1.392480 2.773124 9.072318 0.000000 4.540018 2.726577 4.119209 4.797758 4.431193 4.335880 4.850772 3.829325 4.645364 4.924853 6.048428 4.694753 2.440799 6.333556 2.783890 1.389788 7.859499 2.419566 0.000000 5.553753 7.059312 3.073120 4.506045 1.352377 2.214559 1.320297 3.228352 4.500026 5.250741 5.087365 2.531068 3.705850 4.934050 4.731892 3.712608 6.041849 5.578459 4.731398 0.000000 3.985545 1.755226 4.989282 5.095890 4.979079 4.626508 5.650445 4.336563 5.471846 5.379240 6.959230 5.104502 2.801213 7.450903 2.397752 2.389970 8.980399 1.389199 1.389297 5.565126 0.000000 5.474654 6.250670 4.636119 5.585110 2.091349 1.321840 1.363329 4.284508 6.043118 6.518495 6.923003 3.482649 4.120789 6.886376 4.645676 4.069445 8.086827 5.102440 4.574222 2.096759 5.060692 0.000000 5.421421 6.617872 2.072001 3.142398 4.856958 5.819199 5.878219 2.929635 1.096480 2.188917 2.161050 4.313250 3.237209 2.793436 4.393536 3.111149 4.220276 5.207744 4.174059 4.914417 5.101425 6.310052 0.000000 4.711004 8.040025 3.164683 2.044221 5.473085 6.485346 7.241271 3.155998 2.217329 1.090072 2.650951 4.243294 4.061955 4.167743 4.694861 4.870765 5.087309 5.861038 6.007849 6.033669 6.418555 7.411833 2.928766 0.000000 3.900565 6.377982 3.023649 2.080384 5.228845 5.994308 6.867897 2.774883 2.201767 1.095160 3.400665 4.210530 2.963363 4.670547 3.458476 3.630835 5.916343 4.394090 4.538066 5.849142 4.846744 6.881236 2.340513 1.785499 0.000000 6.262662 9.142825 2.659002 3.229568 5.010602 6.314186 6.318392 3.523849 2.135633 2.765551 1.096588 4.136279 4.835068 2.169054 5.944411 5.291566 2.785015 7.167623 6.630875 5.042515 7.447348 6.924849 3.053160 2.595620 3.771777 0.000000 6.850271 9.049874 3.353829 3.930175 6.171872 7.385789 7.337952 4.306507 2.133648 2.829119 1.097411 5.349888 5.241622 2.164055 6.323657 5.455338 2.790486 7.365249 6.628450 6.161087 7.483267 7.946748 2.493180 2.605655 3.459188 1.763467 0.000000 2.796105 6.774081 3.329610 2.629544 2.061304 2.517157 4.226704 2.163007 4.365475 4.007419 5.285929 1.086908 2.839975 6.051734 3.077660 3.993196 7.205928 4.321028 5.021275 3.352352 5.139525 3.769581 5.086025 4.613847 4.520400 4.937455 6.127076 0.000000 4.280206 7.852387 2.548800 2.597508 2.092117 3.257508 4.021265 2.134792 3.615116 3.685635 4.090025 1.090062 3.470024 4.698383 4.267101 4.352307 5.669192 5.570001 5.635117 2.805097 6.133941 4.146952 4.520519 4.128039 4.536488 3.570924 5.037342 1.780889 0.000000 7.686857 8.636311 3.314957 5.063114 5.837622 6.991344 6.240372 4.691249 2.779420 4.250986 2.155890 5.602563 5.338258 1.096899 6.669625 4.961014 2.163233 7.499042 6.012942 5.324632 7.201410 7.136066 2.572538 4.589442 4.746756 3.068107 2.503254 6.604366 5.434857 0.000000 7.157265 8.710536 2.592343 4.533430 4.580583 5.834519 4.986418 3.971829 2.766460 4.200324 2.150835 4.449915 4.921509 1.094128 6.294849 4.756899 2.163979 7.286211 5.991284 3.963499 7.141916 5.961967 3.098200 4.580772 4.967511 2.515383 3.060182 5.511576 4.109973 1.753672 0.000000 4.901479 4.867514 2.315591 3.836602 3.384315 3.919977 3.831207 2.682350 3.014894 3.838099 4.207780 3.612324 2.133738 4.286619 3.368151 1.081711 5.796387 3.854699 2.141294 3.326314 3.372017 4.107484 2.666959 4.879232 3.878044 4.802466 4.945625 4.352806 4.277625 4.062356 3.860557 0.000000 9.149619 10.960365 4.976831 6.172337 7.440742 8.742024 8.061261 6.233670 4.235058 5.310855 2.813518 6.942542 7.247171 2.180259 8.502634 7.194218 1.094684 9.519094 8.358066 6.991538 9.440150 9.004991 4.446497 5.113656 6.004293 3.140234 2.609968 7.881744 6.416395 2.528708 3.080186 6.390510 0.000000 8.709336 11.019124 4.525425 5.746600 6.494025 7.840452 7.125069 5.710056 4.229032 5.274360 2.813273 6.045564 6.944928 2.178150 8.211631 7.053788 1.094525 9.352373 8.341779 6.010574 9.394686 8.097699 4.773542 5.111505 6.185407 2.604225 3.156352 6.987010 5.334508 3.079016 2.525413 6.262187 1.766543 0.000000 9.506513 10.946696 5.003108 6.668929 7.009747 8.276801 7.182625 6.370968 4.724246 6.061397 3.500256 6.843051 7.344572 2.180873 8.702893 7.109787 1.093046 9.672865 8.251171 6.272005 9.458241 8.299056 4.902501 6.109489 6.804293 3.790928 3.792012 7.878221 6.322040 2.505683 2.509437 6.161182 1.767091 1.766625 0.000000 2.789187 2.859316 5.833273 5.084595 5.499219 5.001036 6.693957 4.737584 6.272398 5.656388 7.774059 5.282295 3.413933 8.582082 2.149981 3.854056 10.065429 1.080969 3.399941 6.478811 2.152184 5.814761 6.173637 6.532838 5.088447 8.040224 8.245425 4.882484 6.311862 8.529429 8.313537 4.935575 10.485614 10.311109 10.700379 0.000000 5.621365 2.871269 4.722330 5.706311 5.099282 4.998468 5.099412 4.684594 5.200516 5.695671 6.495692 5.530676 3.419951 6.564179 3.865672 2.155585 8.058652 3.399093 1.081839 5.148381 2.150431 4.975126 4.576119 6.769001 5.311103 7.180745 7.053342 5.956179 6.416880 6.096621 6.217447 2.479278 8.555104 8.640753 8.327575 4.293036 0.000000 6.094425 7.711263 2.752493 4.487898 2.135620 3.239060 2.150469 3.335029 4.065409 5.028455 4.370572 2.857386 4.086565 4.036236 5.280271 4.046949 5.038219 6.216686 5.194770 1.078210 6.166582 3.155121 4.526628 5.712769 5.740681 4.319885 5.461195 3.846584 2.799470 4.506199 3.010653 3.427909 6.025048 4.995657 5.229921 7.171680 5.547567 0.000000 6.034432 6.221478 5.646206 6.523160 3.131814 2.100090 2.154172 5.237126 7.026104 7.465363 7.957761 4.468496 4.870961 7.891322 5.200572 4.720901 9.101016 5.416153 4.948162 3.137785 5.289861 1.079141 7.218046 8.388125 7.744152 7.992095 8.967767 4.612597 5.173943 8.077879 6.963146 4.850073 10.022351 9.139098 9.266503 6.013046 5.248964 4.167927 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3090487 0.1621557 0.1492656 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= 602 RedAO= T EigKep= 1.84D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.97D-07 NBFU= 599 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24417878109 -1817.24417878 1 1.811393273194e+03 -8.618115888444e+03 2.818458749402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.67% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.29D+02 6.62D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 6.71D+01 1.48D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 6.40D-01 6.53D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 4.35D-03 5.81D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 1.25D-05 4.51D-04. 108 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 2.28D-08 1.04D-05. 48 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 3.20D-11 3.46D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.98D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 744 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.554 -1.048 186.989 -7.953 -14.464 212.725 363.339 -4.644 269.433 -8.962 -32.006 359.612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94782.700S Thu Sep 16 10:01:50 2021 -1.37357421e+00 -1.33817921e+00 -2.05232594e-01 2.63554143e+02 -1.04815115e+00 1.86988729e+02 -7.95265781e+00 -1.44636879e+01 2.12724547e+02 -2.6224 -1.8864 -0.0019 -0.0016 0.0001 2.5712 11.1736 25.0005 33.1623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0959 25.0003 33.1592 47.4253 53.8892 70.8775 83.6322 102.4707 120.7678 159.9300 164.0334 171.3874 174.9341 203.2361 247.5199 256.2693 262.0910 287.4427 330.4575 357.2732 363.4226 395.4315 404.2555 407.0185 462.7648 473.7494 512.6867 553.6870 568.2182 631.3159 666.8970 685.5673 692.2760 734.3641 741.0060 755.8072 764.2706 780.1581 820.0367 837.1229 846.6188 858.4706 887.1418 889.7884 898.8475 910.7764 921.5432 972.7441 983.3057 994.0112 1014.0115 1024.5823 1028.9246 1039.8840 1051.7971 1064.9855 1091.2906 1092.6683 1121.7847 1137.6620 1158.3356 1163.6741 1175.3635 1184.3360 1202.7425 1224.8635 1243.9885 1249.4731 1276.3338 1287.7532 1299.8154 1306.3956 1308.7005 1332.9965 1339.9057 1347.9943 1367.6980 1381.3794 1389.9297 1392.0943 1408.8231 1416.9999 1421.5086 1453.7242 1477.9388 1481.8285 1495.6601 1496.5701 1501.9107 1508.6986 1518.4554 1540.4204 1592.8326 1622.9504 3004.5074 3007.7962 3012.2026 3017.3674 3028.6175 3042.4811 3059.0477 3082.5369 3088.1860 3091.4050 3106.0228 3166.4789 3198.0315 3211.7077 3214.7339 3247.3166 3259.9677 4.6129 8.4105 7.4906 6.2079 4.6822 4.1522 2.2141 2.7894 3.9449 3.3976 8.7025 5.4636 4.9777 8.3957 1.7290 6.0739 1.9096 7.3086 6.1236 4.8822 5.0202 3.2959 6.9449 2.6191 3.2464 3.1200 6.8841 4.5983 4.8764 3.8105 4.1635 5.9395 3.6864 3.0726 5.7187 3.0140 1.9587 2.9507 7.9006 1.6512 2.0146 1.4706 1.4333 1.5875 1.4035 1.8104 2.5957 6.1876 1.5220 2.3391 3.4898 2.4458 3.5493 4.5823 3.1879 3.5871 2.1678 2.9422 3.2954 2.0660 2.0035 1.7011 2.0098 1.9341 2.6030 1.5569 1.3737 3.0524 1.3081 1.4386 1.2556 2.9834 7.0104 1.2715 1.6507 1.3888 1.3442 1.6514 2.9303 1.5008 2.8154 1.3746 1.4276 3.0491 1.0924 1.2190 2.4179 1.0553 1.0387 1.0861 1.0906 4.0625 7.6409 6.2860 1.0592 1.0818 1.0696 1.0370 1.0694 1.0926 1.1013 1.1026 1.1006 1.0630 1.1011 1.1034 1.0885 1.0944 1.0930 1.0971 1.0998 0.0003 0.0031 0.0049 0.0082 0.0080 0.0123 0.0091 0.0173 0.0339 0.0512 0.1380 0.0946 0.0897 0.2043 0.0624 0.2350 0.0773 0.3558 0.3940 0.3672 0.3907 0.3036 0.6687 0.2556 0.4096 0.4126 1.0661 0.8306 0.9276 0.8948 1.0910 1.6447 1.0409 0.9763 1.8501 1.0144 0.6741 1.0581 3.1302 0.6817 0.8508 0.6386 0.6646 0.7405 0.6681 0.8848 1.2988 3.4496 0.8670 1.3617 2.1142 1.5127 2.2139 2.9195 2.0778 2.3971 1.5211 2.0697 2.4433 1.5754 1.5839 1.3572 1.6358 1.5984 2.2185 1.3762 1.2525 2.8076 1.2555 1.4056 1.2499 2.9999 7.0742 1.3312 1.7461 1.4869 1.4814 1.8567 3.3355 1.7136 3.2924 1.6261 1.6996 3.7965 1.4059 1.5771 3.1868 1.3926 1.3805 1.4566 1.4816 5.6796 11.4219 9.7551 5.6335 5.7662 5.7178 5.5628 5.7791 5.9589 6.0719 6.1726 6.1843 5.9854 6.2586 6.5186 6.5589 6.6513 6.6553 6.8164 6.8866 0.0367 0.4094 0.5447 0.1538 0.9492 0.5822 0.1616 0.6353 2.0113 0.1363 0.2057 0.1717 1.0005 0.4386 0.4215 3.0359 1.4127 1.5294 1.6179 3.2027 0.0702 0.2592 1.8155 3.7788 5.4406 1.0321 27.1819 4.8356 2.7845 3.7936 15.9002 7.0769 19.3424 4.6071 1.0926 2.7591 21.0012 16.6307 48.1739 37.8182 7.8671 14.9110 13.4248 2.6779 6.9247 5.0966 36.3932 8.5889 7.2167 64.0772 6.6188 24.1439 20.1701 81.6975 38.4664 40.4894 21.4976 51.5223 57.7730 1.6548 29.7237 9.6183 3.2026 49.7176 126.9614 15.8305 9.1753 47.8992 2.4326 5.0932 2.1828 43.4612 5.1203 0.2005 12.1386 3.1061 2.5595 3.2439 17.3634 1.7811 20.3382 4.9919 0.5704 21.8121 1.6417 8.9227 62.2310 2.6229 8.6011 6.4597 3.2659 57.2599 26.9171 77.0330 6.7257 5.9391 27.6891 46.3994 39.2969 23.6885 12.3230 69.7610 34.0724 14.5140 25.2382 0.4530 0.0131 0.7096 0.6042 2.2589 1.0540 -0.04 0.01 0.00 0.09 0.03 0.08 0.03 -0.04 -0.11 -0.01 -0.04 -0.09 -0.03 -0.03 -0.05 -0.04 -0.01 -0.02 -0.01 -0.02 -0.04 0.00 -0.04 -0.07 -0.03 -0.02 -0.07 0.04 -0.04 -0.13 -0.03 0.03 0.07 -0.04 -0.04 -0.07 0.02 -0.02 -0.04 -0.11 0.08 0.14 0.01 0.00 0.00 0.06 -0.03 -0.03 -0.11 0.13 0.29 0.03 0.02 0.04 0.08 -0.01 0.00 -0.01 -0.04 -0.07 0.07 0.01 0.04 -0.03 -0.01 -0.01 -0.13 -0.02 -0.11 0.09 -0.12 -0.14 0.08 0.03 -0.18 0.07 0.01 0.11 -0.08 0.04 0.07 -0.06 -0.03 -0.05 -0.05 -0.05 -0.09 -0.21 0.09 0.10 -0.06 0.06 0.13 0.07 -0.05 -0.06 -0.16 0.15 0.31 -0.00 0.13 0.33 -0.16 0.17 0.34 0.02 0.04 0.06 0.11 -0.02 0.00 -0.00 -0.05 -0.10 -0.03 0.00 0.01 -0.05 0.01 -0.01 -0.03 0.21 0.01 -0.07 -0.03 0.01 -0.06 0.01 0.03 0.09 -0.03 -0.02 0.12 -0.12 0.07 0.35 -0.14 -0.11 -0.06 -0.01 0.00 -0.06 -0.03 0.03 -0.06 -0.01 0.05 -0.06 -0.04 0.03 -0.04 0.01 -0.03 -0.06 -0.01 -0.00 -0.07 -0.08 0.01 -0.05 0.02 -0.00 -0.07 0.00 -0.00 -0.07 -0.10 0.01 -0.04 0.08 -0.00 -0.06 0.06 0.00 0.24 -0.05 -0.13 -0.04 0.11 0.00 0.28 -0.17 0.02 -0.06 -0.05 0.04 -0.06 0.00 0.06 -0.06 -0.02 0.06 -0.06 -0.02 0.03 -0.05 -0.05 0.06 -0.10 -0.02 0.02 -0.06 0.08 -0.10 -0.07 -0.09 0.02 -0.09 -0.07 -0.01 -0.08 -0.03 -0.00 -0.06 -0.11 0.03 -0.08 -0.09 0.00 -0.08 -0.13 -0.00 -0.03 0.12 -0.00 -0.06 0.08 0.00 0.25 -0.00 -0.22 0.34 -0.24 0.07 0.00 0.20 -0.00 -0.04 -0.17 -0.04 -0.01 -0.01 -0.07 0.01 -0.01 -0.07 -0.01 0.02 0.05 -0.04 0.06 0.24 0.15 0.08 0.12 -0.02 0.02 -0.05 0.02 -0.02 -0.08 0.08 -0.02 -0.11 0.02 -0.07 -0.03 -0.09 -0.00 -0.02 -0.01 0.05 -0.04 -0.05 -0.07 0.01 -0.00 0.09 -0.02 -0.01 -0.03 -0.05 -0.06 -0.16 0.05 -0.01 0.04 -0.02 -0.02 -0.08 -0.05 0.10 0.04 -0.01 -0.02 -0.06 -0.03 0.06 0.10 0.28 0.01 0.01 -0.10 0.11 -0.10 -0.13 0.13 0.04 -0.14 0.03 -0.11 -0.01 0.06 -0.09 -0.04 -0.15 -0.03 0.03 -0.11 -0.01 -0.10 -0.06 -0.03 -0.01 -0.11 -0.06 0.02 -0.01 -0.06 -0.06 -0.01 -0.18 0.03 -0.05 -0.20 0.07 -0.11 -0.16 0.07 -0.01 0.06 -0.00 -0.02 -0.16 -0.06 0.15 0.01 -0.16 0.07 0.13 0.42 0.07 0.22 0.03 -0.00 0.05 -0.02 -0.00 -0.05 0.02 -0.00 -0.09 -0.01 -0.02 -0.08 0.05 0.03 -0.17 -0.05 -0.04 -0.05 0.08 -0.00 -0.07 0.01 -0.04 -0.03 -0.00 -0.08 -0.06 -0.00 -0.03 0.03 -0.05 -0.02 -0.09 0.03 -0.01 -0.06 0.00 0.05 0.09 -0.05 0.03 0.08 0.01 -0.05 -0.17 -0.02 0.06 0.22 -0.08 0.03 0.11 0.01 -0.05 -0.15 -0.03 -0.06 -0.01 0.12 -0.01 -0.00 -0.01 0.02 -0.15 -0.03 -0.03 -0.03 0.00 -0.11 -0.01 0.00 -0.13 -0.11 -0.01 -0.05 0.04 -0.05 -0.08 0.06 -0.08 -0.04 -0.09 0.05 -0.03 -0.09 0.01 0.04 0.07 -0.05 0.14 0.05 -0.03 -0.07 -0.26 -0.03 -0.03 0.26 -0.09 0.08 0.25 -0.09 0.13 0.25 -0.09 0.06 0.22 0.02 -0.08 -0.24 -0.05 -0.10 0.08 0.20 0.04 -0.21 -0.09 -0.04 0.01 0.00 0.01 -0.03 0.04 -0.01 0.03 -0.03 -0.01 0.02 -0.03 0.02 0.03 0.02 0.12 -0.19 -0.18 -0.02 0.13 0.12 -0.01 0.03 -0.02 0.02 0.02 -0.04 0.05 0.02 -0.06 0.01 -0.03 -0.00 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.06 -0.05 0.02 -0.02 0.01 0.00 0.01 0.04 -0.01 -0.06 -0.17 0.04 -0.01 -0.00 0.01 0.02 0.02 0.01 -0.06 0.22 0.19 0.00 0.00 0.02 0.10 -0.12 -0.11 0.01 0.05 -0.06 0.08 -0.04 -0.09 0.09 0.07 -0.08 0.03 -0.05 0.01 0.06 -0.05 0.00 -0.04 -0.01 0.01 -0.02 0.04 -0.04 -0.05 -0.01 0.01 -0.13 -0.02 0.03 0.02 0.05 -0.01 0.01 -0.20 0.03 -0.08 -0.22 0.06 -0.13 -0.18 0.06 -0.03 -0.02 0.02 0.03 0.03 0.01 -0.16 0.41 0.36 0.16 -0.25 -0.23 0.00 -0.03 -0.02 0.06 0.07 0.02 -0.00 -0.05 -0.04 -0.01 0.03 0.02 0.06 -0.00 -0.07 0.04 0.04 -0.01 -0.02 0.19 0.11 0.01 -0.03 -0.05 -0.08 -0.03 0.06 -0.11 0.01 0.11 -0.08 0.04 0.08 0.05 -0.01 -0.08 0.00 -0.09 -0.04 -0.05 -0.11 -0.06 0.01 -0.04 -0.03 0.00 -0.15 -0.05 -0.04 -0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.13 -0.04 0.02 0.09 0.02 0.03 -0.04 -0.01 -0.01 0.15 0.09 -0.11 -0.12 0.09 -0.13 0.11 0.17 -0.17 -0.07 0.14 -0.04 0.21 0.02 -0.13 0.05 0.24 0.06 -0.01 -0.08 0.06 0.01 -0.06 -0.10 -0.30 0.00 0.02 -0.12 -0.24 -0.00 -0.20 -0.07 -0.11 -0.01 0.17 0.01 0.19 -0.10 -0.02 -0.15 -0.14 0.03 0.04 0.01 0.01 -0.16 -0.05 0.03 0.09 0.00 -0.03 0.20 0.15 0.02 0.01 0.00 0.03 0.02 0.01 0.00 0.04 0.02 -0.00 -0.01 -0.01 0.03 -0.01 0.00 0.01 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.05 0.00 -0.03 0.02 -0.03 -0.04 0.07 0.02 0.05 -0.01 0.01 0.01 -0.03 -0.01 -0.06 0.15 0.09 0.01 -0.01 -0.00 0.00 -0.07 -0.01 -0.07 -0.15 -0.09 0.02 0.00 0.00 0.00 -0.07 -0.01 0.01 -0.04 -0.00 0.01 -0.02 -0.00 -0.02 0.02 -0.01 -0.06 0.07 -0.01 -0.04 0.02 -0.03 -0.05 0.01 -0.05 -0.04 -0.02 0.05 -0.02 0.07 -0.07 0.08 -0.02 -0.01 0.07 -0.01 0.05 0.13 0.37 0.07 -0.25 0.21 0.30 -0.00 -0.09 -0.02 0.14 -0.20 -0.37 -0.27 -0.43 -0.05 -0.08 -0.04 -0.00 0.02 0.03 0.01 -0.00 -0.09 -0.02 0.02 -0.08 -0.00 -0.04 0.05 -0.01 0.04 0.02 0.00 0.02 -0.04 -0.00 0.02 0.05 0.00 0.02 -0.03 -0.03 -0.01 -0.01 0.07 -0.01 -0.01 0.03 -0.02 -0.10 -0.02 0.02 0.00 0.01 -0.06 0.08 -0.00 -0.05 0.03 -0.05 -0.06 0.14 0.06 0.02 -0.03 0.06 0.03 0.03 0.00 -0.10 -0.08 -0.10 0.03 0.02 0.00 0.04 0.06 0.01 -0.10 -0.06 -0.04 0.03 0.01 -0.00 0.04 0.06 0.01 -0.02 -0.07 0.03 0.03 0.02 0.00 -0.02 -0.06 -0.02 -0.12 0.08 -0.02 -0.05 0.04 -0.04 -0.10 0.00 -0.10 0.00 0.35 0.00 -0.10 0.14 0.28 0.04 -0.04 0.04 0.03 -0.05 0.08 -0.15 -0.30 -0.03 -0.07 -0.07 -0.35 0.05 0.08 0.01 -0.12 -0.09 0.25 -0.05 0.20 -0.14 -0.13 -0.28 -0.19 0.03 -0.01 -0.00 0.05 0.08 0.01 -0.01 -0.09 0.05 -0.02 -0.07 -0.05 0.01 0.02 -0.02 0.03 -0.07 -0.01 0.01 -0.12 -0.06 0.04 -0.01 0.01 -0.06 -0.02 -0.04 -0.04 -0.07 -0.00 0.03 0.04 0.03 -0.00 -0.04 -0.05 -0.08 -0.11 0.09 -0.08 -0.04 0.13 -0.08 0.01 0.11 -0.10 -0.02 -0.07 0.03 0.03 -0.02 0.02 0.06 0.10 0.02 0.02 -0.02 0.06 0.15 -0.00 0.02 0.02 -0.11 0.02 0.01 -0.02 0.07 0.18 0.01 -0.02 0.05 -0.02 0.05 0.07 -0.00 0.01 -0.03 0.04 -0.14 -0.22 0.10 -0.09 0.07 0.21 -0.15 -0.13 0.15 -0.05 0.05 0.11 -0.16 0.04 0.11 -0.17 -0.01 -0.01 -0.13 -0.05 -0.16 0.16 0.14 0.12 -0.02 0.07 0.22 0.07 0.18 -0.00 0.07 0.02 -0.30 -0.14 -0.11 -0.12 0.12 0.11 -0.09 0.01 -0.04 -0.02 0.10 0.26 0.02 -0.03 0.11 -0.04 0.04 -0.06 0.08 0.01 -0.07 0.03 -0.03 0.03 -0.05 0.07 -0.01 -0.08 -0.03 0.04 -0.01 -0.10 0.05 0.01 -0.07 -0.03 0.03 0.04 0.01 -0.02 -0.00 0.03 0.00 0.01 0.00 0.00 0.14 0.00 -0.08 0.01 0.10 0.16 -0.12 0.04 -0.02 0.02 0.02 0.05 0.05 0.01 0.06 0.03 0.02 0.04 -0.01 -0.08 0.03 0.06 -0.01 -0.09 0.03 0.04 0.02 -0.04 -0.12 0.01 -0.03 0.07 -0.02 -0.01 -0.03 0.01 0.01 -0.05 0.01 -0.13 -0.02 -0.04 0.25 -0.19 -0.12 0.27 0.18 -0.15 0.12 0.26 0.14 -0.09 0.13 0.31 -0.18 0.07 0.04 -0.16 -0.01 -0.11 0.13 -0.08 0.12 0.04 0.02 -0.00 -0.03 -0.13 0.03 0.08 -0.02 -0.01 -0.04 0.10 -0.18 0.13 -0.11 -0.20 0.04 0.07 0.02 -0.07 -0.21 -0.01 -0.04 0.13 -0.05 0.06 -0.11 0.02 0.22 -0.00 0.16 -0.10 0.03 -0.11 0.07 -0.04 -0.09 -0.17 -0.02 0.00 0.02 -0.06 -0.16 0.00 -0.04 -0.08 0.01 0.13 0.01 -0.03 -0.06 0.03 0.00 -0.00 -0.11 -0.10 -0.02 -0.06 -0.00 0.02 -0.15 -0.05 0.01 -0.09 0.04 -0.09 0.16 -0.09 0.04 -0.09 0.07 -0.09 0.13 0.03 0.02 0.18 -0.10 -0.03 0.06 0.04 -0.09 0.06 -0.00 0.10 0.14 0.02 0.05 -0.11 0.00 0.00 0.07 0.00 0.07 0.02 0.03 -0.03 -0.09 -0.16 -0.01 -0.13 -0.08 -0.02 0.01 -0.01 -0.02 -0.13 0.01 0.02 -0.18 -0.09 0.07 -0.05 -0.07 0.07 -0.15 -0.16 0.09 -0.13 -0.13 0.05 -0.09 0.02 0.07 0.22 -0.06 -0.05 0.05 -0.03 -0.11 0.12 -0.22 -0.01 0.13 0.06 -0.12 0.01 -0.03 0.21 0.16 0.03 0.07 -0.15 -0.00 0.11 0.11 0.01 -0.15 -0.01 -0.01 -0.10 -0.02 -0.01 -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 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.09 0.02 0.05 -0.00 -0.04 -0.10 -0.01 0.01 -0.00 0.02 0.04 0.02 -0.04 0.01 -0.04 0.06 0.21 0.04 -0.00 -0.07 -0.00 -0.04 -0.01 0.05 0.10 0.40 0.07 -0.00 -0.06 -0.01 -0.00 0.01 0.00 0.05 0.18 0.03 0.00 -0.00 -0.01 0.07 -0.02 0.02 -0.16 0.13 0.07 -0.15 -0.08 0.12 -0.06 -0.12 -0.09 0.05 -0.05 -0.17 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.08 0.06 -0.08 -0.04 0.01 -0.01 -0.03 -0.21 -0.03 -0.04 -0.00 -0.00 0.02 -0.09 0.11 -0.10 0.06 0.13 0.13 0.54 0.09 -0.06 -0.27 -0.05 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.11 -0.03 -0.04 0.09 0.04 0.03 0.01 0.02 -0.04 -0.01 0.10 0.03 -0.16 0.11 0.11 -0.11 -0.01 0.10 0.05 -0.06 -0.05 -0.01 0.07 -0.01 0.02 0.01 -0.00 -0.11 0.08 0.12 0.02 -0.03 -0.12 -0.15 0.05 0.02 0.02 0.04 -0.01 -0.02 0.02 -0.05 0.02 -0.04 -0.04 0.03 -0.03 -0.02 -0.03 -0.02 0.08 -0.00 -0.12 -0.06 0.02 -0.10 -0.04 -0.07 0.08 0.02 0.02 -0.11 -0.05 0.02 -0.11 0.00 0.12 -0.05 0.06 -0.22 0.27 0.16 -0.20 -0.07 0.24 -0.05 -0.12 -0.10 0.08 -0.04 -0.20 -0.22 0.05 0.08 -0.19 -0.05 -0.07 -0.08 0.09 -0.09 -0.05 0.03 -0.00 0.04 -0.01 -0.03 -0.01 -0.02 0.01 0.04 -0.15 0.16 -0.12 0.06 0.19 -0.01 -0.15 -0.06 0.00 -0.11 -0.04 -0.09 0.16 0.01 0.09 -0.22 -0.03 0.29 -0.06 -0.06 0.02 -0.05 0.23 -0.15 0.03 0.07 -0.01 -0.03 -0.02 0.01 0.00 -0.05 0.00 0.01 -0.03 0.02 0.05 -0.01 -0.08 0.02 0.01 -0.07 -0.00 0.01 0.12 -0.04 -0.12 -0.09 -0.09 0.06 -0.01 0.03 -0.01 -0.09 0.03 -0.01 -0.03 -0.06 0.05 -0.06 0.03 -0.04 -0.10 0.02 -0.02 -0.03 0.09 -0.11 -0.10 0.06 -0.07 -0.10 0.03 -0.06 0.01 0.03 -0.04 -0.10 0.04 -0.05 0.01 0.03 -0.01 -0.11 0.10 -0.05 0.27 -0.26 -0.14 0.25 0.16 -0.25 -0.11 -0.13 0.07 -0.05 -0.10 0.01 0.03 0.02 -0.04 0.01 0.08 0.04 0.01 -0.08 0.07 0.03 -0.09 0.07 -0.11 0.02 -0.00 -0.13 0.14 -0.15 -0.09 0.15 -0.16 0.14 0.12 -0.16 -0.09 0.06 -0.09 -0.12 0.03 -0.06 0.01 0.04 -0.05 0.01 0.04 0.01 0.01 -0.00 -0.02 -0.02 -0.01 0.05 0.03 -0.00 0.01 0.02 -0.03 0.01 -0.02 -0.04 -0.05 -0.02 -0.04 -0.01 0.00 0.02 0.01 0.01 -0.02 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.02 0.06 0.06 -0.03 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 0.05 0.10 0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 0.05 -0.07 0.05 -0.02 0.01 -0.02 -0.04 0.01 -0.02 -0.00 -0.00 -0.04 -0.04 0.01 -0.02 -0.01 -0.01 0.02 0.06 0.00 0.00 -0.09 0.07 0.02 -0.08 -0.08 0.05 0.07 0.03 -0.01 0.02 0.08 -0.07 -0.03 0.03 -0.00 -0.03 -0.02 -0.04 0.08 0.17 0.00 -0.03 0.13 0.06 -0.04 0.01 0.00 0.18 -0.18 0.56 0.05 0.33 -0.12 -0.08 -0.51 -0.23 -0.02 0.02 -0.03 -0.04 0.01 -0.02 -0.00 0.01 -0.06 -0.00 0.00 0.06 -0.04 -0.03 0.05 0.02 0.03 -0.06 -0.11 0.05 0.23 0.30 -0.18 -0.04 -0.09 0.02 -0.10 -0.07 -0.04 -0.03 0.06 0.10 -0.03 0.05 -0.00 0.06 -0.04 0.06 0.05 0.02 -0.05 -0.04 -0.07 -0.08 -0.05 -0.06 0.04 0.00 0.05 0.09 0.02 -0.09 -0.00 -0.00 0.03 0.02 0.04 0.05 0.02 0.02 -0.10 0.06 -0.06 0.04 -0.05 0.04 0.04 -0.09 0.03 -0.01 0.11 -0.11 0.04 -0.08 0.03 0.03 0.00 0.01 0.02 0.20 0.02 0.03 0.03 0.04 -0.13 -0.15 -0.18 -0.19 -0.24 -0.03 0.06 -0.11 -0.20 -0.06 0.19 0.02 -0.08 0.01 -0.04 -0.08 0.05 -0.02 -0.08 -0.01 0.06 0.06 0.04 0.02 -0.15 0.06 0.11 -0.12 0.26 -0.16 -0.02 -0.08 -0.20 0.03 -0.06 0.05 0.04 -0.15 0.02 -0.02 0.19 -0.17 0.07 -0.04 0.08 0.00 0.01 0.01 0.04 -0.01 -0.05 -0.04 -0.01 -0.02 -0.09 0.05 0.02 0.02 0.03 0.05 0.02 0.04 0.02 -0.01 -0.03 -0.01 -0.04 0.01 -0.01 -0.03 -0.03 -0.00 0.02 0.01 -0.00 -0.04 -0.11 -0.02 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.03 0.02 0.07 0.01 -0.01 0.00 0.03 -0.02 0.01 -0.04 0.03 -0.05 0.03 -0.00 0.01 0.04 0.01 0.02 0.00 -0.00 0.04 0.05 0.00 0.01 0.00 0.00 -0.02 -0.02 -0.02 -0.00 0.06 -0.08 -0.02 0.10 0.09 0.00 -0.11 -0.30 0.03 0.04 -0.13 -0.20 0.03 -0.04 -0.00 0.03 0.02 0.04 0.03 0.13 0.05 -0.05 0.01 0.21 0.04 -0.02 -0.01 -0.04 -0.01 0.35 -0.11 0.46 -0.27 0.05 -0.32 -0.36 0.02 -0.00 0.03 0.04 0.03 0.02 0.00 -0.02 0.07 -0.00 0.00 -0.06 -0.04 0.03 -0.09 0.15 -0.04 -0.06 -0.08 0.12 0.19 -0.23 0.06 0.16 -0.07 -0.15 -0.16 -0.09 -0.18 -0.03 0.01 0.06 0.06 -0.06 -0.01 0.15 0.02 0.12 0.04 0.06 0.05 -0.02 0.03 0.05 0.02 -0.05 0.01 0.04 -0.05 -0.10 0.03 0.03 -0.02 -0.03 0.02 -0.04 -0.06 0.01 -0.05 0.03 0.04 -0.01 0.02 0.06 0.03 -0.05 0.05 0.06 0.02 -0.03 -0.03 -0.12 0.11 0.06 -0.04 -0.03 -0.04 0.11 0.06 0.23 0.01 0.13 -0.21 -0.17 0.25 0.28 -0.06 0.00 0.08 -0.01 0.06 0.03 0.05 -0.02 0.16 0.03 -0.05 0.03 0.03 0.00 -0.09 -0.01 0.04 -0.02 -0.10 0.02 -0.06 0.00 0.03 0.00 -0.10 0.08 -0.16 0.10 0.00 0.11 0.14 0.04 0.04 -0.01 -0.00 0.13 0.03 -0.01 0.01 -0.21 -0.01 -0.03 0.24 0.00 -0.02 0.00 0.00 0.04 0.01 0.04 0.04 -0.09 0.01 0.14 -0.01 0.11 -0.21 -0.10 0.06 -0.16 -0.06 -0.09 -0.03 0.12 -0.00 0.09 -0.01 0.02 0.03 0.01 0.02 0.10 0.06 -0.00 -0.06 0.00 -0.07 -0.01 0.00 0.05 0.24 0.03 -0.05 -0.03 0.04 0.02 0.14 0.02 0.04 0.18 0.02 -0.06 0.04 -0.04 -0.01 -0.02 -0.00 -0.03 -0.15 -0.03 0.03 -0.20 -0.01 -0.04 -0.16 -0.02 -0.06 -0.00 0.08 0.03 -0.03 0.03 0.02 0.14 0.09 0.03 0.08 0.10 -0.05 -0.16 0.02 0.09 -0.09 -0.06 -0.18 -0.03 0.09 -0.11 0.12 -0.15 -0.04 0.01 0.03 -0.04 -0.04 0.08 0.07 0.25 0.03 -0.12 0.07 -0.05 -0.10 0.10 -0.09 0.06 0.04 -0.10 -0.02 -0.04 -0.00 -0.05 -0.28 -0.06 0.06 -0.31 -0.02 -0.14 0.12 0.15 -0.02 -0.00 -0.05 0.11 0.00 -0.02 -0.01 -0.12 0.05 -0.09 -0.13 0.05 0.10 0.05 0.04 0.11 0.12 -0.03 -0.02 0.01 -0.04 -0.07 -0.04 0.11 -0.03 -0.10 -0.00 -0.02 -0.14 -0.04 -0.03 0.07 -0.03 -0.14 0.07 0.04 -0.01 0.11 0.10 0.02 0.07 -0.07 0.03 0.08 -0.00 -0.01 0.11 0.10 0.01 -0.03 0.03 0.01 0.00 -0.05 -0.07 -0.08 0.01 0.05 0.01 0.06 -0.01 -0.10 -0.07 0.01 0.08 -0.08 -0.05 -0.08 -0.02 0.01 -0.23 -0.08 0.04 -0.06 -0.06 0.03 0.18 -0.06 -0.17 0.12 0.03 -0.36 0.06 0.22 -0.21 0.22 -0.23 -0.01 0.04 -0.07 -0.01 0.08 -0.10 -0.00 0.16 0.11 0.09 -0.07 0.07 0.07 -0.08 0.08 -0.12 -0.06 0.08 0.01 0.00 -0.05 -0.16 -0.12 -0.01 0.04 -0.04 0.13 -0.02 0.12 -0.15 -0.05 0.02 -0.07 -0.04 -0.01 0.07 0.20 -0.09 -0.01 0.04 0.03 0.13 -0.02 0.01 -0.00 -0.02 -0.00 0.01 0.01 0.01 -0.00 0.12 -0.04 0.09 0.10 -0.04 0.02 0.16 -0.01 0.08 0.02 0.02 -0.09 0.01 0.01 0.01 0.07 -0.06 0.04 -0.18 0.04 -0.06 0.08 -0.04 -0.02 -0.04 -0.04 0.04 -0.23 0.08 -0.09 0.05 -0.00 -0.06 -0.07 0.04 -0.02 -0.01 0.02 -0.01 -0.05 0.05 -0.05 0.00 -0.01 0.00 0.11 -0.12 0.06 0.24 -0.15 0.05 0.27 0.12 0.06 -0.01 -0.05 -0.08 0.07 0.00 -0.13 -0.04 0.10 0.07 -0.02 -0.05 -0.06 -0.23 0.09 -0.10 -0.22 0.06 -0.07 -0.09 -0.07 0.10 -0.28 0.10 -0.10 -0.27 0.12 -0.12 -0.13 0.08 -0.13 0.09 -0.00 -0.12 -0.11 0.08 -0.02 -0.01 0.04 -0.01 0.01 -0.02 0.01 0.03 -0.01 0.03 -0.02 -0.00 -0.03 -0.10 -0.03 0.03 0.10 0.08 0.03 0.05 -0.02 0.01 0.04 -0.01 0.00 -0.04 -0.03 0.03 -0.03 0.04 -0.06 -0.05 -0.05 0.08 0.17 0.01 0.07 -0.06 0.08 -0.08 -0.08 0.01 -0.05 -0.04 -0.01 -0.06 0.00 0.11 -0.13 -0.06 -0.02 -0.00 0.01 -0.08 -0.07 -0.01 -0.02 0.03 -0.03 -0.02 0.05 0.07 0.03 0.02 0.01 -0.06 0.04 0.04 0.05 0.07 -0.02 0.00 0.01 -0.04 -0.08 0.09 0.34 -0.16 0.13 0.27 0.19 -0.06 -0.13 0.14 -0.12 -0.16 0.12 -0.09 -0.24 -0.05 0.07 -0.15 0.04 -0.24 -0.03 0.10 -0.14 -0.04 0.12 -0.14 0.02 -0.15 -0.13 0.09 -0.08 0.10 0.09 -0.08 0.10 -0.21 -0.06 0.10 -0.07 -0.07 0.09 0.14 0.04 0.02 0.02 -0.11 0.06 -0.05 0.04 -0.01 -0.04 -0.03 0.27 0.16 -0.02 -0.03 -0.01 -0.04 -0.03 0.01 0.05 0.01 -0.05 0.00 -0.01 -0.05 -0.03 0.01 0.02 0.01 0.00 -0.01 0.01 -0.04 -0.02 -0.05 0.02 0.07 -0.00 0.04 -0.02 0.03 -0.04 0.12 -0.04 0.00 -0.00 0.02 -0.00 -0.01 0.05 -0.05 -0.02 0.01 0.06 -0.05 0.06 -0.02 -0.01 -0.01 0.01 -0.11 0.05 -0.17 -0.12 0.04 -0.20 -0.02 0.02 -0.02 -0.09 0.02 -0.23 0.01 -0.03 0.02 -0.02 -0.09 0.04 0.15 -0.08 0.07 0.13 0.07 0.01 -0.04 0.06 -0.05 -0.08 0.05 -0.03 0.36 -0.07 -0.20 0.23 -0.08 0.31 -0.02 0.05 -0.06 -0.02 0.05 -0.05 -0.11 0.08 0.08 0.03 -0.03 0.04 0.02 -0.03 0.03 -0.09 -0.03 0.03 -0.03 0.06 -0.28 -0.25 0.07 -0.21 -0.02 0.06 -0.05 0.03 -0.06 0.04 0.01 0.01 -0.06 -0.04 0.02 0.00 -0.03 -0.06 -0.00 -0.06 0.02 0.03 -0.06 0.01 -0.01 -0.06 -0.02 0.01 0.04 0.02 -0.01 -0.03 -0.01 -0.01 -0.04 -0.07 0.03 0.05 -0.04 0.02 -0.04 0.03 -0.04 0.15 -0.04 0.03 -0.00 0.05 -0.01 0.01 0.05 -0.06 -0.00 0.05 -0.01 0.05 0.12 0.01 0.00 -0.02 0.02 0.02 0.02 0.06 0.03 -0.08 0.04 -0.02 0.05 -0.03 0.01 -0.11 0.05 0.02 -0.03 0.02 -0.05 -0.09 0.04 0.14 -0.16 0.03 0.14 0.08 -0.02 -0.06 0.07 -0.06 -0.12 0.06 -0.04 0.48 -0.07 -0.24 0.30 -0.08 0.44 -0.01 0.05 -0.07 -0.01 0.06 -0.06 0.09 0.22 -0.01 0.06 -0.05 0.06 0.05 -0.05 0.05 -0.11 -0.04 0.05 0.01 0.08 0.11 0.07 -0.14 0.03 -0.03 0.10 -0.07 0.05 -0.07 0.04 -0.01 -0.01 -0.03 0.02 -0.01 -0.01 0.02 -0.03 -0.04 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.03 0.03 0.03 -0.02 -0.03 -0.00 -0.02 -0.02 -0.01 -0.02 -0.01 -0.00 0.05 0.02 0.06 0.02 0.17 0.05 0.01 0.00 -0.01 0.04 0.24 0.04 -0.06 -0.19 -0.00 0.01 -0.00 0.00 -0.04 -0.17 -0.02 0.01 0.10 0.05 0.00 -0.00 -0.02 0.02 0.07 0.02 0.00 -0.00 0.01 -0.04 -0.05 -0.00 -0.02 -0.00 0.00 -0.03 -0.03 -0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 0.21 0.00 -0.07 0.12 0.05 0.26 0.01 0.01 -0.01 0.01 0.00 0.01 -0.13 -0.53 -0.08 0.02 -0.01 0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.14 -0.56 -0.07 -0.01 0.11 0.05 0.01 0.00 -0.04 0.01 -0.01 0.02 0.03 -0.01 0.01 0.04 -0.00 -0.05 -0.03 -0.03 0.03 0.00 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.01 0.00 0.18 -0.07 -0.10 0.02 -0.05 0.05 0.16 0.06 0.01 0.00 0.01 0.02 -0.11 0.03 -0.04 -0.07 0.00 0.05 -0.15 0.02 -0.01 -0.02 0.01 -0.06 -0.11 0.04 -0.05 -0.10 0.02 0.06 0.04 -0.02 0.03 0.00 0.00 -0.00 0.03 -0.01 0.06 0.00 0.00 0.00 0.28 -0.04 -0.07 -0.13 0.10 0.00 -0.03 -0.19 0.23 0.46 0.25 0.05 0.00 0.09 0.28 0.07 -0.03 -0.04 0.04 0.05 0.11 -0.10 0.01 0.03 -0.11 0.03 -0.01 0.03 0.02 -0.14 -0.16 0.07 -0.11 -0.22 0.08 -0.12 0.06 0.06 -0.12 -0.16 0.03 0.15 0.09 -0.03 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.10 0.13 -0.03 -0.06 0.06 0.01 -0.19 0.21 0.02 -0.08 -0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.02 -0.04 0.08 -0.01 -0.05 0.00 0.01 0.04 0.06 0.00 -0.06 -0.02 -0.01 0.03 0.04 0.04 -0.13 -0.02 0.15 0.02 0.01 -0.02 -0.13 -0.20 0.00 -0.16 0.00 0.23 0.03 -0.01 0.01 -0.06 0.06 0.05 -0.18 -0.04 0.22 0.00 -0.03 -0.01 -0.00 0.10 0.07 -0.00 -0.01 0.02 -0.13 -0.10 0.03 0.07 0.14 0.12 -0.07 -0.02 -0.07 -0.16 -0.08 -0.02 -0.02 -0.03 -0.09 0.20 -0.03 -0.10 0.11 0.08 0.26 0.03 0.01 -0.02 0.03 -0.00 0.01 -0.14 0.06 0.23 0.05 -0.02 0.04 0.06 -0.02 0.03 -0.03 -0.02 0.03 -0.08 0.17 0.14 -0.33 -0.10 0.20 0.01 -0.05 -0.04 -0.01 -0.00 0.03 0.03 -0.01 0.03 0.01 0.00 -0.03 0.26 -0.01 -0.07 -0.04 -0.10 0.10 -0.00 -0.01 -0.01 -0.00 0.01 -0.02 0.01 0.03 -0.01 0.04 -0.03 0.12 -0.06 0.10 0.10 -0.04 -0.02 -0.02 -0.07 -0.02 0.00 -0.01 0.04 0.11 -0.09 0.05 -0.10 0.01 -0.02 -0.02 -0.19 -0.01 -0.04 0.01 0.04 -0.16 0.03 -0.01 0.01 -0.15 0.03 0.05 0.08 -0.03 -0.06 0.01 0.01 -0.02 0.02 0.03 0.06 0.01 0.01 -0.01 -0.18 0.02 0.08 0.02 -0.16 -0.09 -0.00 0.09 -0.16 -0.37 -0.29 -0.01 0.18 -0.09 -0.27 -0.06 0.15 0.16 -0.05 0.05 0.02 0.03 -0.05 0.00 0.04 -0.03 -0.02 0.07 0.03 -0.26 0.02 -0.01 0.02 0.07 -0.02 0.04 -0.02 0.00 0.04 -0.21 0.03 0.15 0.18 -0.11 -0.07 0.01 0.02 -0.04 0.01 0.01 0.00 -0.00 0.02 0.02 -0.05 -0.01 0.03 -0.05 -0.03 0.01 -0.05 0.00 -0.03 -0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.00 0.02 0.02 -0.04 0.06 0.04 0.00 -0.08 -0.03 -0.02 -0.05 -0.01 -0.00 -0.00 -0.00 -0.01 0.07 0.10 0.09 0.17 0.02 -0.00 0.01 -0.00 0.01 -0.27 -0.05 0.08 0.05 -0.02 -0.00 0.00 -0.00 0.05 -0.07 -0.05 0.02 -0.14 -0.10 0.01 -0.02 -0.03 0.10 0.35 0.02 -0.00 0.01 0.01 0.02 -0.05 -0.03 -0.04 -0.01 0.01 -0.01 -0.07 0.05 0.09 0.09 -0.00 -0.11 0.03 0.08 0.11 0.05 0.00 0.05 0.14 0.24 -0.00 0.02 -0.01 -0.00 0.01 0.01 0.04 -0.11 -0.04 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.05 -0.22 -0.12 -0.08 -0.62 -0.19 0.03 -0.05 -0.06 -0.00 0.01 0.02 -0.01 -0.00 0.01 -0.04 0.01 0.02 -0.01 -0.01 -0.06 0.05 -0.01 -0.04 -0.04 0.07 0.07 0.04 -0.09 -0.09 -0.02 0.06 0.05 -0.07 0.09 0.07 -0.01 -0.07 -0.03 -0.00 -0.02 -0.01 -0.02 -0.01 -0.00 -0.05 0.16 0.21 -0.01 -0.05 0.01 0.00 0.01 -0.01 0.02 -0.05 -0.02 0.07 -0.11 -0.01 0.00 -0.00 0.00 0.04 0.09 -0.04 0.08 0.09 -0.04 0.04 -0.08 -0.09 -0.00 -0.16 -0.08 -0.01 0.02 0.02 -0.01 -0.08 -0.02 -0.02 0.05 0.04 -0.04 -0.08 0.03 0.05 0.07 -0.01 -0.12 0.01 0.06 0.08 0.15 0.11 0.01 0.23 0.35 0.01 0.04 -0.01 0.00 0.00 0.03 0.10 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.02 -0.01 0.00 0.11 0.35 -0.01 0.13 0.41 0.02 0.13 -0.26 -0.27 -0.01 0.02 0.03 0.01 -0.00 0.01 0.03 -0.01 -0.01 0.00 -0.01 0.05 -0.04 0.01 0.00 -0.11 0.18 0.21 0.07 -0.09 -0.12 -0.04 0.11 0.07 0.08 -0.05 -0.05 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.09 -0.05 0.01 -0.01 -0.06 -0.00 -0.00 0.00 0.03 0.04 -0.01 -0.12 0.08 -0.04 -0.00 0.00 -0.00 0.04 -0.05 0.05 -0.08 -0.03 0.05 0.08 -0.12 -0.14 -0.03 0.05 0.06 0.01 0.02 -0.01 0.01 0.04 0.01 0.01 -0.03 -0.02 0.02 0.03 -0.01 -0.02 -0.03 0.01 0.04 -0.00 -0.03 -0.09 -0.13 0.03 -0.05 -0.29 -0.13 -0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.13 0.05 -0.04 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.17 0.04 -0.03 -0.16 0.03 0.26 -0.46 -0.49 0.03 -0.02 -0.05 -0.01 0.01 -0.06 -0.03 0.01 0.00 -0.01 0.03 -0.00 0.02 -0.03 0.04 -0.03 0.05 0.07 0.01 0.01 -0.01 -0.03 0.07 0.05 -0.03 -0.04 -0.06 0.01 0.05 0.03 0.01 0.01 0.02 0.03 0.02 0.01 0.00 -0.10 -0.10 -0.02 -0.07 0.16 -0.00 -0.00 0.00 -0.11 0.07 0.16 0.32 -0.05 0.23 -0.00 0.00 -0.00 -0.28 0.04 -0.10 0.12 -0.05 -0.11 0.04 -0.04 -0.05 0.05 0.07 -0.09 0.02 -0.03 -0.05 0.02 0.05 0.03 0.02 -0.03 -0.01 0.02 0.03 -0.03 -0.04 -0.06 0.01 0.10 -0.00 -0.06 -0.01 -0.18 -0.10 0.01 -0.16 -0.06 -0.01 -0.03 0.01 -0.01 0.01 -0.04 0.31 -0.06 0.25 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.00 -0.32 -0.11 -0.12 -0.15 -0.10 -0.13 0.11 -0.19 -0.19 0.06 -0.11 -0.14 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.04 -0.06 -0.07 -0.08 0.16 0.16 -0.09 0.16 0.17 -0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.04 0.00 -0.03 0.00 -0.00 0.00 0.03 -0.00 0.01 -0.01 0.01 0.01 0.03 -0.08 -0.06 -0.00 -0.02 0.01 0.09 -0.19 -0.17 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 -0.02 0.00 0.02 0.01 0.05 -0.01 0.00 0.06 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.04 -0.01 -0.04 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.04 0.03 0.02 0.02 0.02 0.01 0.09 -0.21 -0.17 0.27 -0.56 -0.54 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.12 -0.06 -0.06 -0.05 -0.09 -0.00 -0.03 0.01 0.01 0.03 -0.01 0.01 0.03 -0.02 -0.08 0.02 -0.08 0.04 0.04 0.17 0.04 -0.16 0.11 0.10 0.06 0.04 -0.06 -0.10 0.03 0.01 0.08 0.01 0.00 0.04 0.00 0.02 -0.06 -0.03 -0.02 -0.03 0.01 -0.04 0.01 -0.00 0.05 0.01 -0.01 -0.00 0.03 0.03 0.03 0.02 -0.01 0.00 -0.04 -0.02 0.01 0.02 -0.03 0.05 0.02 0.18 0.06 -0.17 0.14 0.03 -0.16 0.06 -0.16 -0.31 0.09 0.30 0.02 -0.34 0.00 -0.20 -0.03 -0.03 -0.07 0.10 -0.15 -0.26 0.07 0.06 0.05 -0.36 -0.03 -0.11 -0.02 0.04 -0.02 -0.08 -0.16 -0.04 -0.03 -0.01 -0.01 -0.03 0.08 0.12 -0.00 -0.02 0.04 0.03 0.01 0.06 -0.01 0.02 0.01 -0.03 0.01 0.01 -0.04 0.03 -0.00 -0.02 0.06 -0.10 0.19 -0.10 0.09 -0.12 -0.00 0.04 -0.00 -0.01 -0.03 0.01 -0.01 -0.03 0.02 0.16 0.02 -0.03 -0.00 -0.05 0.01 -0.04 -0.02 -0.06 -0.02 0.00 0.01 0.08 0.03 -0.11 0.14 0.28 0.06 0.00 0.01 0.00 -0.10 -0.21 0.09 0.01 -0.10 0.00 -0.00 0.00 0.00 -0.11 0.10 0.07 0.01 0.14 -0.02 -0.02 -0.02 0.00 -0.10 -0.13 0.02 -0.01 -0.02 0.03 -0.03 0.05 -0.03 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 -0.06 0.02 -0.02 0.01 -0.06 -0.02 0.12 -0.02 0.02 -0.08 -0.25 -0.03 -0.07 0.02 0.04 -0.00 -0.07 -0.13 -0.47 0.02 0.04 -0.01 -0.01 -0.03 -0.02 -0.00 -0.02 -0.01 -0.00 -0.02 0.47 0.11 0.01 0.09 -0.03 -0.02 -0.06 0.02 -0.02 -0.01 0.03 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.03 -0.01 0.05 -0.04 0.03 -0.13 0.02 0.05 -0.04 -0.01 -0.04 0.03 -0.02 -0.05 0.05 0.05 0.05 -0.02 0.01 -0.05 0.05 -0.00 -0.10 -0.01 0.01 0.02 0.03 0.06 0.21 -0.03 -0.02 -0.16 -0.03 0.00 0.05 0.01 0.01 0.10 0.04 0.01 0.04 0.01 -0.02 0.01 0.00 -0.03 -0.03 0.01 -0.02 -0.06 -0.02 -0.04 -0.03 0.01 -0.01 0.07 0.03 -0.01 -0.05 0.04 -0.01 0.01 0.02 -0.01 -0.00 0.08 -0.04 -0.17 0.05 -0.09 -0.24 0.09 0.06 0.03 -0.26 0.01 0.34 0.02 0.03 0.23 -0.12 -0.17 -0.29 0.08 0.14 0.02 -0.33 0.05 0.28 0.08 0.14 -0.05 -0.07 -0.17 -0.07 -0.02 -0.04 -0.05 -0.04 -0.06 -0.21 -0.02 0.01 0.03 -0.01 -0.04 -0.09 0.05 -0.02 -0.04 0.04 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.03 -0.08 -0.01 0.05 -0.02 0.12 -0.00 0.04 0.01 0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.06 -0.01 0.02 -0.00 0.03 -0.07 -0.02 0.08 -0.04 0.01 0.04 0.01 -0.00 0.02 -0.09 -0.02 0.05 0.01 -0.00 0.04 0.06 0.01 -0.02 -0.05 -0.01 -0.00 -0.00 0.01 0.01 0.01 0.04 0.01 -0.03 0.02 0.01 0.02 -0.01 -0.02 0.01 0.03 -0.02 -0.02 -0.00 -0.01 0.01 -0.05 -0.01 -0.08 -0.06 0.04 -0.13 -0.01 0.10 -0.05 -0.01 -0.27 0.12 0.08 0.04 -0.29 0.10 -0.06 -0.19 0.07 0.08 0.08 -0.24 -0.41 0.14 0.21 -0.00 -0.41 -0.00 -0.09 -0.06 0.23 -0.07 -0.11 -0.24 -0.10 -0.05 0.04 -0.07 -0.07 0.04 0.05 -0.01 -0.01 -0.03 0.01 0.01 -0.07 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.06 0.05 0.01 0.10 -0.07 -0.00 -0.10 0.01 -0.02 0.05 -0.03 0.03 0.06 -0.05 0.06 -0.03 0.03 -0.01 -0.06 -0.08 0.01 0.09 -0.02 -0.04 -0.01 0.01 -0.05 -0.14 0.22 0.02 -0.05 -0.01 0.00 0.05 0.04 -0.01 0.02 0.05 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.04 -0.01 0.03 -0.01 -0.02 -0.04 0.04 0.04 -0.02 -0.03 0.02 0.03 0.01 0.05 -0.05 -0.01 -0.04 -0.09 0.01 0.18 0.05 0.01 0.04 0.08 0.04 -0.13 0.08 -0.12 0.04 -0.14 -0.13 -0.10 0.29 -0.12 -0.22 0.06 -0.22 -0.32 0.10 0.24 -0.01 -0.31 0.01 0.13 0.07 0.26 -0.09 -0.08 -0.22 -0.11 -0.03 -0.02 -0.09 -0.06 -0.04 -0.05 0.01 0.03 0.07 -0.02 -0.01 0.21 0.00 0.04 0.02 -0.02 0.01 0.01 -0.08 0.07 -0.01 -0.04 -0.11 0.15 -0.16 0.03 -0.12 0.19 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.04 0.01 -0.00 -0.01 -0.00 -0.06 0.01 -0.06 0.06 -0.02 -0.03 -0.01 -0.02 0.06 -0.00 0.18 -0.03 -0.00 -0.00 0.03 0.02 0.06 -0.06 0.30 0.02 0.02 -0.10 0.01 0.01 0.01 0.01 -0.04 0.25 -0.06 0.08 -0.29 -0.01 -0.01 0.01 -0.28 0.03 0.16 -0.00 -0.00 0.01 0.05 -0.03 -0.03 -0.04 -0.14 -0.09 0.04 -0.02 0.04 0.09 0.04 0.00 -0.13 0.01 0.04 0.06 0.06 -0.06 0.04 0.14 0.12 -0.13 -0.10 0.02 0.13 -0.02 -0.09 -0.18 -0.06 0.17 0.16 -0.05 -0.04 -0.13 -0.05 -0.02 -0.00 -0.06 -0.04 0.17 -0.03 0.02 0.18 -0.04 -0.30 0.00 -0.05 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.09 0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.05 0.02 -0.02 -0.01 0.03 0.04 -0.03 0.04 -0.03 0.06 0.05 0.00 -0.05 -0.01 -0.02 0.03 0.04 0.01 0.00 -0.03 0.00 0.01 -0.01 0.03 -0.01 -0.07 -0.02 -0.01 -0.02 -0.00 0.01 -0.00 0.03 -0.03 -0.09 -0.05 0.01 -0.01 0.00 -0.02 0.06 0.03 0.00 0.01 -0.01 -0.03 -0.02 0.05 0.03 -0.04 -0.03 -0.02 0.11 -0.13 -0.04 -0.06 0.00 0.19 0.01 -0.09 0.09 -0.12 -0.14 0.03 0.04 0.17 0.09 0.06 -0.00 -0.14 0.03 0.04 0.10 0.48 0.11 -0.18 0.06 0.01 0.09 0.07 0.00 0.09 0.07 0.02 0.03 -0.03 -0.01 0.17 0.64 0.08 -0.01 0.03 0.04 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.02 0.11 -0.02 -0.01 -0.02 0.05 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.05 0.00 0.01 0.01 -0.04 -0.06 0.04 -0.07 0.03 -0.10 -0.07 0.01 0.05 -0.03 -0.05 0.01 0.09 0.01 -0.00 0.04 -0.01 -0.02 -0.01 -0.04 -0.02 -0.07 -0.00 0.01 0.03 -0.00 -0.01 0.01 -0.03 -0.01 -0.09 0.03 -0.01 0.01 0.01 0.04 0.04 -0.01 0.00 -0.01 0.00 0.04 0.07 -0.09 -0.07 0.03 -0.01 0.03 -0.15 0.18 0.03 0.08 -0.00 -0.26 -0.02 0.13 -0.06 0.02 0.04 -0.01 -0.08 -0.18 -0.10 -0.06 -0.00 0.19 -0.04 -0.03 0.11 0.37 0.04 0.24 -0.08 0.00 -0.09 -0.09 0.01 -0.14 -0.09 -0.02 -0.04 0.02 0.01 0.10 0.58 0.15 0.03 -0.09 -0.07 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.03 0.03 0.01 0.01 0.00 -0.02 0.02 0.04 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.13 -0.12 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.00 -0.02 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.01 0.00 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.34 0.68 0.60 -0.05 0.09 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 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.06 0.01 0.00 0.02 0.00 0.00 -0.00 0.00 -0.04 -0.17 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.06 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.20 0.94 0.16 0.01 0.03 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 0.02 -0.02 0.03 0.00 0.02 0.02 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 0.00 0.05 0.02 -0.06 0.07 -0.03 -0.02 -0.06 -0.01 0.13 -0.04 -0.01 -0.02 -0.01 -0.02 0.00 0.02 0.03 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 -0.06 0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.10 0.13 -0.17 -0.19 0.26 -0.08 -0.02 -0.26 0.28 -0.14 -0.24 0.18 0.05 -0.03 -0.13 0.06 -0.09 -0.11 0.01 0.02 0.13 0.30 -0.02 0.06 -0.07 0.06 -0.02 -0.01 -0.01 -0.00 -0.11 0.01 0.17 0.36 -0.03 0.12 -0.39 0.06 0.14 0.02 0.00 0.00 0.00 -0.07 -0.03 0.01 -0.00 0.01 0.01 -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 0.01 -0.01 0.02 0.02 -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 0.01 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 0.02 0.01 -0.00 -0.00 0.00 0.06 -0.12 -0.12 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.05 -0.10 -0.09 -0.32 0.66 0.64 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 0.01 -0.05 0.01 0.02 0.04 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.06 -0.02 0.02 -0.03 -0.01 -0.09 0.03 -0.06 0.03 -0.02 0.12 -0.02 0.08 0.01 0.04 0.01 0.02 -0.00 -0.04 -0.04 0.04 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.07 -0.07 0.01 -0.02 0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.11 -0.01 -0.13 -0.01 0.01 0.05 0.04 -0.10 0.14 -0.10 -0.19 0.07 0.02 0.14 -0.36 -0.11 0.12 0.20 -0.02 -0.04 -0.22 0.12 -0.07 0.11 -0.34 0.09 -0.09 -0.00 -0.00 0.01 -0.35 0.12 -0.01 0.24 0.15 -0.02 0.36 0.15 0.04 -0.03 0.00 -0.00 0.00 0.07 0.03 -0.02 0.03 0.01 0.03 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.13 0.01 0.09 0.00 0.03 -0.03 -0.01 -0.01 -0.01 0.04 0.01 0.01 -0.01 -0.00 -0.00 -0.08 0.03 -0.02 -0.00 0.03 -0.06 0.07 -0.08 0.04 -0.13 0.05 -0.10 -0.11 -0.02 -0.05 -0.02 -0.03 0.00 -0.08 -0.05 0.06 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.12 -0.03 0.06 0.02 -0.01 0.01 0.00 0.02 -0.02 0.02 -0.00 0.02 -0.02 -0.00 0.01 0.00 0.00 -0.01 0.00 0.22 -0.13 -0.02 0.09 0.09 0.04 -0.19 0.20 -0.15 0.15 -0.15 -0.19 0.06 -0.01 0.16 -0.18 -0.29 0.03 0.05 0.32 -0.21 0.01 -0.01 -0.07 -0.05 0.07 0.01 0.02 -0.00 0.05 0.02 -0.12 -0.12 0.06 -0.08 0.47 -0.01 -0.09 0.03 -0.00 0.00 -0.01 -0.13 -0.05 0.02 -0.03 0.01 -0.03 0.05 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.02 -0.01 0.00 -0.02 -0.15 0.00 -0.08 0.02 0.16 -0.16 0.15 -0.26 0.34 0.03 -0.04 0.03 0.00 0.04 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 -0.05 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.19 -0.08 0.01 0.00 0.00 -0.00 0.22 0.17 -0.07 -0.01 0.01 -0.01 0.02 0.03 0.05 0.01 -0.02 0.04 -0.01 0.01 -0.01 0.03 -0.01 0.02 0.03 0.13 -0.04 -0.04 -0.14 0.08 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.05 -0.01 0.03 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 -0.00 0.00 0.02 0.05 0.02 -0.17 0.27 -0.44 0.04 0.37 -0.30 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.04 0.02 0.01 -0.01 0.03 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.05 -0.04 -0.01 -0.08 0.00 -0.04 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.00 0.01 0.01 0.01 0.00 0.01 0.01 -0.03 -0.12 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.09 0.03 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.05 -0.07 0.02 0.01 -0.10 -0.05 -0.00 0.09 -0.09 0.06 -0.06 0.05 -0.09 0.04 -0.08 -0.00 -0.05 -0.01 -0.01 -0.03 -0.01 0.06 -0.05 0.05 -0.04 0.03 -0.06 0.16 0.71 0.13 -0.10 0.02 0.01 0.06 0.03 0.01 0.01 0.03 0.02 0.01 0.07 0.00 -0.12 -0.53 -0.09 0.00 0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.12 -0.07 -0.01 0.04 -0.03 0.01 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.08 0.07 0.01 0.20 0.00 0.06 -0.08 0.03 0.01 -0.00 0.00 0.04 0.01 0.01 0.01 0.03 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.01 -0.02 -0.08 -0.02 0.02 0.04 0.02 -0.01 -0.01 -0.00 0.02 0.05 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.14 0.18 -0.06 -0.03 0.13 0.09 0.00 -0.20 0.16 -0.14 0.14 -0.10 0.28 -0.11 0.18 -0.03 0.08 0.07 0.01 0.04 -0.06 -0.13 0.13 -0.12 0.10 -0.08 0.15 0.11 0.49 0.09 0.24 -0.05 -0.03 -0.15 -0.07 -0.01 -0.04 -0.09 -0.05 0.01 0.04 0.01 -0.05 -0.30 -0.06 -0.00 -0.01 0.01 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.03 -0.02 -0.01 -0.00 -0.05 -0.06 0.01 -0.05 0.28 0.00 0.13 -0.07 0.00 -0.04 0.10 -0.09 0.07 -0.04 0.02 -0.09 -0.03 0.00 0.09 0.02 -0.00 -0.00 -0.10 0.01 -0.00 0.05 -0.00 -0.01 -0.00 0.01 0.02 -0.00 -0.00 0.02 -0.02 -0.00 -0.03 -0.00 0.00 -0.04 -0.06 0.02 -0.03 0.01 -0.00 0.05 -0.08 0.04 -0.07 0.02 -0.00 -0.01 -0.02 -0.05 0.05 0.07 -0.04 -0.02 0.25 -0.19 0.28 0.07 0.19 -0.08 0.20 -0.08 0.09 -0.01 0.01 -0.03 0.17 0.23 -0.20 -0.01 -0.19 0.34 0.11 -0.10 0.11 0.00 0.01 -0.04 -0.01 0.08 0.00 -0.02 -0.00 0.07 0.16 -0.02 0.04 -0.15 0.03 0.05 -0.07 0.02 -0.02 0.04 -0.05 0.04 -0.08 0.05 -0.11 -0.20 0.11 -0.22 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.03 -0.04 -0.07 -0.04 -0.02 0.02 -0.01 0.11 0.00 0.05 -0.03 -0.01 -0.01 -0.01 -0.01 0.07 0.08 -0.07 0.13 0.11 0.14 -0.07 -0.03 -0.00 0.01 0.04 -0.04 -0.02 -0.03 0.01 0.02 0.01 0.02 -0.02 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.03 0.05 0.03 -0.01 0.02 0.01 0.01 -0.04 -0.07 0.03 -0.06 -0.01 0.00 0.01 -0.00 -0.03 0.03 0.02 -0.19 0.16 -0.27 0.45 -0.28 -0.07 -0.18 0.18 -0.23 0.07 -0.08 -0.20 0.07 -0.08 -0.05 0.03 0.07 -0.00 -0.08 -0.11 -0.10 0.06 -0.08 -0.10 0.07 -0.07 0.01 0.07 0.03 -0.14 0.05 -0.10 -0.14 0.09 -0.07 0.29 0.02 -0.05 0.02 -0.00 0.04 0.01 -0.02 -0.05 -0.07 0.07 -0.12 -0.08 0.04 -0.09 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.05 -0.01 -0.02 0.02 0.07 0.14 -0.02 -0.04 -0.03 0.05 0.01 0.02 -0.00 0.01 -0.01 0.13 0.10 -0.12 0.01 -0.01 0.09 -0.02 -0.12 -0.15 0.02 0.01 0.00 -0.09 0.02 0.06 0.11 -0.05 -0.07 0.06 -0.01 -0.03 0.02 -0.02 0.10 -0.04 0.04 -0.04 -0.04 -0.01 0.05 -0.10 0.04 -0.08 -0.00 -0.03 0.14 0.02 0.00 0.02 0.04 -0.00 -0.03 -0.01 0.00 -0.01 -0.19 0.03 -0.01 -0.32 0.06 -0.37 -0.08 -0.27 0.05 -0.21 0.10 -0.12 0.04 0.00 -0.00 0.12 0.02 -0.11 -0.04 -0.15 0.28 -0.06 0.12 -0.12 0.04 -0.01 0.05 -0.05 -0.08 -0.09 -0.06 0.02 -0.10 -0.26 0.04 -0.06 0.16 -0.02 -0.06 -0.06 0.03 -0.16 0.03 0.01 0.15 0.02 -0.00 0.00 -0.04 0.04 -0.05 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.03 0.04 0.00 0.09 0.18 0.05 -0.02 0.00 0.00 0.08 0.01 0.03 -0.02 -0.01 -0.00 -0.04 0.01 0.11 -0.10 -0.04 -0.02 -0.08 -0.18 -0.11 0.05 0.04 -0.05 0.04 -0.07 -0.03 -0.10 0.01 0.05 0.22 -0.04 0.02 -0.03 0.03 -0.12 0.05 -0.02 0.06 -0.18 -0.02 0.05 0.09 -0.03 0.08 -0.01 0.03 -0.13 -0.05 0.02 -0.05 -0.05 0.00 0.03 -0.00 -0.02 0.02 -0.23 0.12 -0.14 0.04 -0.07 0.14 -0.04 -0.14 -0.05 -0.06 0.09 -0.12 0.01 0.06 -0.10 -0.08 -0.09 0.07 -0.01 -0.14 -0.15 0.23 -0.01 0.01 0.28 -0.07 0.09 0.01 -0.04 0.11 -0.27 0.03 -0.07 -0.34 0.05 -0.05 0.01 -0.00 -0.03 0.03 -0.04 0.18 -0.07 0.04 -0.13 -0.05 0.09 -0.14 -0.06 0.04 -0.08 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.03 -0.01 -0.04 -0.07 -0.07 -0.01 0.01 0.01 -0.09 -0.00 -0.05 0.02 0.01 -0.00 0.02 -0.11 0.08 -0.02 0.01 -0.04 0.08 0.09 0.07 -0.03 0.04 -0.06 -0.06 0.03 -0.06 0.05 0.00 0.00 0.21 -0.03 0.05 0.01 -0.01 0.05 -0.04 0.01 -0.05 -0.16 -0.03 0.04 -0.05 0.02 -0.04 0.02 -0.01 0.04 0.09 -0.04 0.08 0.03 -0.00 -0.01 0.00 0.03 -0.02 -0.02 -0.03 -0.02 0.06 0.18 0.13 0.04 -0.00 0.14 -0.11 0.10 -0.12 -0.21 0.12 -0.16 0.13 0.17 -0.20 0.04 0.10 0.18 0.28 -0.11 0.11 0.25 -0.05 0.04 -0.02 0.06 -0.05 -0.32 0.04 -0.05 -0.25 0.07 -0.04 0.03 0.03 -0.01 -0.03 0.02 -0.07 0.11 -0.04 0.04 0.09 -0.15 0.24 0.08 -0.05 0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.07 -0.06 0.04 0.12 -0.02 -0.05 -0.01 0.01 -0.06 0.01 -0.04 0.02 0.02 -0.01 0.08 -0.10 0.22 0.03 -0.05 0.09 -0.06 -0.07 -0.12 0.04 -0.07 0.05 -0.08 -0.02 -0.12 -0.01 -0.00 0.03 -0.11 0.07 -0.04 -0.02 0.01 -0.05 -0.01 -0.00 -0.01 0.08 -0.02 -0.01 -0.00 -0.00 0.02 0.01 0.01 -0.05 0.12 -0.05 0.10 0.01 -0.01 0.01 0.00 0.03 -0.03 0.10 -0.15 0.16 0.03 0.04 0.08 -0.07 -0.07 -0.09 0.14 -0.07 0.10 -0.12 -0.01 0.04 0.19 0.24 -0.32 0.03 -0.12 0.23 -0.19 0.03 -0.06 -0.25 0.14 -0.20 -0.05 0.02 0.07 -0.01 0.02 -0.01 0.15 0.05 -0.01 0.14 0.04 0.01 -0.07 -0.01 0.12 0.06 -0.01 -0.05 0.11 -0.16 0.29 0.07 -0.02 0.07 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.05 -0.03 0.03 0.06 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.02 0.05 0.14 0.09 0.08 -0.05 -0.06 -0.04 -0.11 0.01 -0.08 0.03 -0.03 -0.01 -0.02 -0.01 0.02 0.01 -0.01 0.10 0.02 -0.01 0.08 -0.03 0.02 -0.03 -0.01 -0.01 -0.04 -0.00 0.01 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.03 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.50 0.05 0.23 -0.01 -0.15 -0.07 -0.01 0.04 -0.14 0.04 0.07 -0.04 -0.39 0.12 -0.07 -0.07 -0.14 0.06 0.01 0.06 -0.09 0.16 -0.24 0.25 0.07 -0.03 -0.03 0.01 -0.00 -0.13 -0.07 -0.00 0.10 0.20 -0.02 0.05 -0.15 0.05 0.07 0.08 0.01 -0.15 0.12 -0.02 0.02 -0.02 0.06 -0.08 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.05 0.05 0.02 0.03 0.04 -0.03 0.02 0.02 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.13 -0.02 0.11 -0.09 -0.07 -0.03 -0.00 -0.00 -0.02 0.07 -0.02 0.05 0.06 -0.06 -0.04 -0.02 -0.01 0.06 -0.01 0.02 -0.06 0.04 -0.04 0.20 -0.10 0.04 -0.10 0.01 -0.00 0.02 -0.03 0.02 -0.08 0.06 -0.02 0.05 -0.04 0.02 -0.04 0.04 -0.00 -0.03 0.00 -0.01 0.01 -0.23 -0.00 -0.11 0.09 0.11 0.20 -0.03 -0.04 0.01 0.05 -0.06 0.05 0.17 -0.06 0.05 -0.12 -0.19 0.09 0.04 0.16 -0.17 -0.12 0.12 -0.13 -0.08 0.05 -0.04 -0.01 0.04 -0.27 0.01 0.01 -0.06 -0.07 0.03 -0.03 0.11 -0.01 -0.03 0.18 0.03 -0.39 0.41 -0.09 0.05 -0.05 0.08 -0.11 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.03 0.00 0.02 -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 0.03 0.04 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.05 -0.01 -0.03 0.02 -0.03 -0.01 0.13 -0.15 0.04 -0.03 0.00 0.02 -0.01 0.04 -0.02 0.10 -0.01 0.03 -0.15 -0.00 0.00 -0.00 0.31 -0.05 -0.13 -0.00 -0.00 -0.00 -0.03 -0.04 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 0.00 -0.02 0.07 0.00 -0.02 0.00 -0.03 -0.00 -0.00 -0.04 0.00 0.02 -0.00 0.02 0.03 -0.05 0.07 -0.37 0.01 0.28 0.08 -0.02 0.03 0.01 -0.04 0.02 -0.08 -0.02 0.00 -0.27 -0.04 0.60 -0.26 0.09 -0.18 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 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 0.02 0.03 0.05 -0.02 -0.10 0.02 0.03 0.02 -0.04 0.03 0.14 -0.08 -0.00 -0.02 -0.03 -0.02 -0.00 0.02 -0.07 -0.13 0.08 0.01 0.00 -0.01 0.00 0.00 -0.00 0.02 0.09 -0.06 -0.00 0.00 -0.02 0.02 -0.00 0.01 0.02 -0.01 0.02 -0.04 0.00 0.02 -0.00 0.00 -0.00 -0.10 -0.30 0.06 -0.06 0.13 -0.05 -0.03 -0.09 0.04 -0.18 0.01 -0.11 0.28 0.05 -0.13 0.02 0.08 -0.04 -0.01 -0.12 -0.01 0.09 -0.01 0.10 0.10 -0.22 0.33 0.02 -0.00 -0.04 0.38 -0.09 0.13 0.10 -0.20 0.10 -0.38 -0.09 0.01 0.05 0.01 -0.11 0.15 -0.04 0.01 0.02 -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 0.01 0.04 -0.04 0.01 0.03 -0.02 -0.09 0.01 -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 -0.02 -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 -0.13 -0.04 -0.03 0.00 -0.00 -0.00 0.21 0.03 0.07 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.09 0.02 -0.02 -0.06 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.16 -0.45 0.42 0.49 -0.20 0.46 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.06 0.02 0.02 -0.03 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.03 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.13 -0.03 -0.02 -0.01 -0.00 0.01 0.04 0.01 -0.12 -0.04 0.00 0.03 0.00 0.00 -0.01 -0.10 0.03 -0.03 0.03 -0.01 0.00 -0.04 0.02 -0.04 -0.01 -0.00 0.03 -0.00 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.03 0.00 -0.00 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.05 -0.35 -0.00 0.05 0.32 0.04 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.33 -0.02 0.48 0.01 -0.00 0.01 0.02 -0.01 0.01 -0.03 0.00 0.00 -0.29 0.02 0.24 0.43 -0.09 0.01 -0.04 0.11 -0.14 0.01 -0.03 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.01 0.04 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.04 0.01 0.15 -0.03 -0.07 -0.10 -0.00 0.04 -0.08 0.06 0.11 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.06 -0.09 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.03 0.07 -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 0.17 -0.17 -0.01 -0.01 -0.38 -0.18 0.21 0.32 0.10 -0.44 -0.10 0.04 0.09 0.01 -0.13 0.00 0.06 0.00 0.00 0.02 -0.00 0.06 0.20 -0.17 -0.06 -0.05 0.19 -0.04 -0.00 0.05 0.14 -0.01 -0.12 -0.30 -0.01 -0.04 0.11 -0.10 -0.09 -0.01 0.00 -0.00 0.10 -0.02 -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 -0.01 -0.05 -0.01 -0.02 -0.05 0.00 -0.05 -0.02 -0.02 0.02 0.01 0.00 0.01 0.01 -0.01 0.06 0.16 -0.01 0.00 0.04 -0.03 0.00 -0.00 0.04 -0.02 -0.02 0.01 0.02 -0.01 -0.01 -0.09 -0.01 0.08 0.02 0.02 -0.01 0.01 0.00 -0.03 -0.07 0.01 0.04 -0.01 -0.02 0.01 0.01 0.00 -0.03 0.07 -0.01 -0.05 0.03 -0.01 0.03 -0.02 0.00 0.02 0.00 0.01 -0.01 -0.00 0.10 -0.06 0.05 -0.06 0.05 -0.05 -0.01 -0.09 0.04 -0.00 0.02 -0.00 -0.03 0.04 0.03 0.14 -0.01 -0.06 -0.42 -0.07 0.00 -0.00 -0.01 0.01 0.03 -0.04 -0.21 -0.03 0.23 -0.06 0.01 -0.02 -0.02 0.03 -0.02 0.06 0.01 0.00 0.06 0.01 -0.12 0.71 -0.14 -0.04 0.03 -0.09 0.12 -0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.02 -0.05 -0.06 -0.01 0.06 -0.00 0.03 -0.03 0.01 -0.02 -0.02 -0.02 0.01 0.13 0.23 0.16 0.03 0.01 -0.05 -0.01 -0.00 0.02 -0.02 0.01 0.04 -0.03 -0.04 -0.07 0.02 -0.05 -0.01 0.01 -0.01 -0.04 -0.01 0.01 -0.00 0.05 0.01 -0.04 -0.00 0.00 0.03 -0.00 0.00 0.01 -0.04 0.01 0.02 -0.01 0.02 -0.03 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.14 -0.02 0.22 0.00 0.33 -0.13 -0.06 -0.18 -0.05 -0.05 0.05 0.03 -0.00 -0.04 -0.02 -0.51 -0.12 0.03 0.01 0.06 0.04 0.06 -0.05 -0.02 -0.00 0.04 0.17 -0.04 -0.26 0.01 0.00 -0.05 -0.10 0.01 -0.02 0.06 -0.03 -0.03 -0.02 -0.00 0.03 -0.36 0.08 0.01 -0.01 0.17 -0.17 0.05 -0.07 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 0.03 0.08 -0.06 -0.04 -0.07 0.05 0.11 0.03 0.02 -0.01 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.05 0.03 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.06 0.00 -0.04 -0.00 -0.00 0.00 -0.01 0.02 -0.03 0.03 0.00 0.00 0.04 0.02 0.07 -0.03 -0.02 -0.04 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.02 -0.15 0.04 -0.01 -0.02 -0.00 0.02 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.03 -0.05 0.01 0.00 -0.08 -0.49 0.51 -0.31 0.30 -0.47 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.01 0.04 -0.05 -0.02 -0.00 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.07 -0.02 -0.04 0.02 -0.01 -0.01 0.03 0.01 -0.04 -0.03 0.03 0.03 0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.05 -0.05 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.04 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.01 0.02 -0.00 0.00 -0.01 0.01 0.00 0.00 0.27 0.10 0.06 0.24 0.24 0.43 -0.32 -0.21 -0.43 0.09 -0.14 0.13 -0.08 0.06 -0.10 -0.01 0.20 0.06 -0.01 -0.03 -0.07 0.19 0.05 -0.02 -0.14 -0.00 0.07 -0.03 -0.00 0.06 0.13 -0.01 -0.07 -0.17 -0.03 -0.00 0.03 -0.08 -0.06 -0.06 0.00 0.07 -0.03 0.01 0.01 0.02 0.00 0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 0.01 -0.03 0.02 0.04 0.14 0.05 0.01 -0.05 -0.02 -0.01 -0.00 -0.03 0.03 0.19 -0.15 -0.12 0.01 0.00 -0.00 0.03 0.00 -0.03 -0.01 0.01 0.01 -0.10 0.05 0.05 -0.15 0.04 0.08 -0.00 -0.03 -0.02 -0.08 0.01 0.02 -0.02 -0.01 0.03 0.00 0.02 0.02 0.08 -0.02 -0.01 0.03 0.00 -0.05 -0.05 0.03 -0.06 0.01 -0.00 0.01 -0.02 -0.01 0.00 0.09 -0.16 0.09 0.10 0.14 0.18 -0.17 -0.14 -0.22 0.06 -0.07 0.06 -0.09 0.05 -0.08 0.07 -0.34 -0.12 0.01 0.25 0.26 0.10 0.03 -0.01 -0.10 0.00 0.03 -0.02 0.02 0.03 0.08 -0.01 -0.04 -0.09 -0.03 0.00 0.00 -0.05 -0.04 0.29 -0.01 -0.31 0.28 -0.05 -0.05 -0.05 0.08 -0.11 -0.01 -0.03 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -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 0.01 0.02 0.03 -0.07 0.02 0.04 0.01 -0.00 0.02 0.04 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.07 -0.04 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.07 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.24 -0.01 -0.17 -0.07 -0.26 0.15 0.06 0.23 0.40 -0.13 0.15 -0.32 0.14 -0.18 0.00 -0.04 -0.01 -0.00 -0.03 0.00 0.33 0.00 0.05 -0.36 0.07 -0.03 0.02 -0.00 -0.03 0.22 -0.02 -0.07 -0.19 -0.09 0.03 -0.03 -0.13 -0.10 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.00 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.03 0.00 -0.08 -0.00 0.00 -0.00 -0.12 0.03 0.01 0.04 -0.00 -0.02 -0.00 -0.00 0.00 0.03 -0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.01 0.07 -0.03 0.06 0.01 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 0.03 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.02 0.01 0.01 0.03 -0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.35 -0.03 0.59 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.38 0.01 -0.55 -0.22 0.04 0.01 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.05 0.03 -0.01 0.03 -0.02 -0.02 -0.08 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.05 -0.06 0.01 -0.00 0.00 -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 -0.01 0.01 0.00 0.00 0.23 -0.39 0.26 -0.08 0.01 -0.13 0.06 -0.06 0.14 0.33 -0.15 0.18 0.41 -0.18 0.22 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.32 -0.13 0.14 0.21 -0.06 0.09 0.01 0.00 -0.02 -0.02 0.00 -0.10 -0.06 0.08 -0.03 0.18 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.07 0.06 -0.09 -0.13 0.09 -0.17 -0.01 -0.07 0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.02 0.02 -0.02 -0.00 -0.01 0.04 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.06 0.02 0.01 0.00 -0.00 0.01 0.25 0.12 0.00 -0.03 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.03 0.00 0.00 -0.00 -0.04 0.02 -0.02 0.01 0.04 -0.02 0.05 0.25 -0.03 -0.01 0.01 -0.01 -0.02 0.00 -0.00 0.03 0.00 -0.06 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.03 0.04 -0.01 -0.01 0.07 0.20 -0.19 -0.14 0.52 -0.62 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.00 -0.01 0.03 0.02 -0.01 0.03 0.01 0.00 -0.04 -0.02 -0.08 0.01 -0.03 0.01 0.01 0.00 0.01 -0.02 0.02 0.00 0.02 0.01 0.02 0.19 -0.10 0.38 -0.01 0.02 -0.01 -0.21 0.06 -0.07 0.08 0.02 -0.23 -0.00 -0.02 -0.00 0.10 0.02 -0.25 -0.25 0.06 -0.05 -0.01 -0.02 0.01 0.11 -0.07 0.26 -0.04 -0.02 -0.00 0.15 0.20 -0.02 -0.04 -0.00 -0.06 -0.08 -0.03 -0.14 -0.03 -0.03 0.02 0.15 -0.05 0.07 -0.00 0.05 0.05 -0.01 -0.00 -0.05 -0.02 -0.01 -0.00 0.14 -0.05 0.06 0.14 0.03 -0.32 -0.04 0.00 -0.00 0.03 0.03 -0.01 0.04 0.03 0.01 -0.21 0.02 0.23 0.21 -0.05 -0.04 -0.01 -0.05 0.05 0.02 -0.07 0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 0.00 -0.01 -0.00 0.05 0.03 -0.01 -0.02 -0.01 -0.00 -0.02 -0.02 0.01 0.00 -0.01 0.02 -0.01 -0.05 0.05 -0.01 0.02 -0.00 -0.01 0.07 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.18 0.51 -0.09 -0.00 0.01 -0.01 0.04 0.04 0.07 0.22 -0.21 0.20 -0.02 0.08 -0.11 0.04 0.09 -0.03 -0.03 -0.16 0.05 -0.23 0.13 -0.16 0.46 -0.23 0.31 -0.00 -0.01 0.00 -0.09 -0.00 -0.00 0.10 0.05 -0.01 0.06 0.04 0.02 0.01 -0.00 -0.01 -0.02 0.01 0.00 0.01 0.04 -0.04 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.12 -0.07 0.03 0.05 0.02 0.01 0.07 0.07 -0.03 0.05 0.01 -0.01 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.00 0.02 0.02 0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.02 -0.02 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.04 -0.06 0.04 -0.00 0.00 -0.01 -0.01 0.02 -0.03 -0.05 -0.16 0.05 -0.08 -0.04 -0.12 -0.05 -0.04 -0.09 0.23 -0.13 0.16 -0.21 0.12 -0.20 -0.08 -0.22 0.05 0.10 0.60 -0.06 -0.26 0.15 -0.18 0.24 -0.13 0.18 0.02 0.00 -0.03 -0.07 0.00 0.02 0.06 0.01 -0.00 -0.01 0.01 0.01 0.02 -0.00 -0.02 0.03 -0.01 -0.01 -0.06 -0.09 0.07 0.03 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.03 -0.00 -0.02 0.01 -0.05 -0.03 0.02 0.02 0.00 0.01 0.03 0.03 -0.02 0.06 -0.00 -0.00 0.02 -0.09 0.04 -0.03 0.03 -0.03 -0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.03 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.02 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.03 -0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.10 0.56 -0.18 0.12 0.02 0.15 0.10 0.08 0.17 -0.17 0.06 -0.10 0.27 -0.13 0.21 -0.03 -0.07 0.01 0.07 0.40 -0.00 0.30 -0.17 0.19 -0.04 0.04 -0.06 0.02 -0.01 -0.03 0.06 -0.01 -0.03 -0.03 0.03 0.00 0.07 0.00 -0.01 0.02 -0.00 -0.02 0.02 -0.00 -0.00 -0.04 -0.02 0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.02 -0.02 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.03 -0.03 0.03 0.00 -0.04 0.00 -0.11 -0.00 0.01 0.01 0.01 0.07 0.01 0.01 0.00 0.00 0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 0.24 -0.09 0.17 0.27 0.11 0.39 0.30 0.06 0.59 0.03 -0.03 0.04 -0.03 0.03 -0.04 -0.01 -0.24 0.00 -0.04 -0.19 -0.04 -0.22 0.11 -0.12 -0.10 0.04 -0.04 0.00 0.00 0.01 -0.03 0.01 0.05 -0.00 -0.04 0.00 -0.08 -0.00 0.01 -0.02 -0.00 0.03 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.03 0.06 -0.01 -0.00 0.01 -0.01 -0.02 -0.03 0.02 0.02 0.07 -0.02 -0.02 0.02 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 0.00 -0.03 -0.18 0.00 -0.01 -0.01 -0.01 0.05 -0.02 0.02 -0.02 0.00 0.01 0.01 -0.00 0.01 0.01 0.01 -0.01 0.03 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.03 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 0.02 0.11 -0.10 0.09 0.08 0.00 0.09 0.09 -0.00 0.20 0.07 -0.02 0.04 0.05 -0.02 0.00 0.03 0.65 0.03 0.09 0.55 0.06 -0.17 0.08 -0.10 -0.14 0.06 -0.07 0.02 -0.02 0.00 -0.03 0.01 0.04 -0.03 -0.04 -0.00 -0.07 -0.00 0.01 -0.03 -0.01 0.08 0.13 -0.03 0.01 0.02 0.01 0.01 -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 -0.01 0.01 -0.11 -0.01 -0.06 0.00 0.12 -0.12 -0.08 -0.08 0.04 0.02 -0.01 -0.02 0.05 0.02 0.02 -0.03 0.00 -0.03 0.03 -0.01 -0.01 0.03 0.01 0.02 -0.00 0.00 -0.00 -0.05 0.02 -0.03 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.01 0.16 0.12 -0.04 -0.00 0.00 -0.01 0.03 -0.15 0.16 -0.27 -0.06 -0.08 0.11 0.03 0.17 0.07 0.05 0.12 0.02 0.01 -0.02 -0.16 0.06 -0.07 -0.12 -0.35 0.12 0.04 0.20 -0.01 0.18 -0.07 0.09 0.19 -0.09 0.11 0.01 0.00 0.00 0.05 -0.02 -0.05 0.05 0.04 0.01 0.10 0.00 -0.03 -0.01 -0.00 0.04 0.08 -0.02 0.01 0.18 -0.24 0.34 -0.26 0.09 -0.23 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.01 -0.04 -0.01 -0.01 0.00 0.04 -0.04 -0.02 -0.02 0.01 0.03 -0.01 0.02 -0.07 -0.04 -0.03 0.04 0.00 0.04 -0.05 0.03 0.01 0.01 0.03 -0.00 -0.01 -0.00 0.01 0.09 -0.03 0.04 0.02 -0.00 -0.02 -0.02 0.00 0.00 0.02 0.01 -0.02 -0.03 0.00 0.02 0.03 -0.00 -0.01 0.04 0.04 -0.01 0.01 -0.00 0.02 0.01 -0.04 0.05 0.47 0.21 0.10 -0.16 -0.04 -0.25 -0.11 -0.07 -0.16 -0.03 -0.03 0.03 0.30 -0.12 0.14 -0.04 -0.22 0.02 0.01 0.03 -0.00 -0.29 0.11 -0.14 -0.30 0.15 -0.17 0.00 0.00 -0.04 -0.08 0.04 0.09 -0.09 -0.07 -0.02 -0.15 0.00 0.04 0.04 0.01 -0.09 -0.12 0.03 -0.02 0.04 -0.07 0.10 -0.08 0.03 -0.08 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.06 -0.02 -0.03 -0.01 0.02 0.00 0.03 -0.01 0.01 -0.00 0.00 0.04 -0.02 0.00 0.02 -0.12 0.02 -0.00 0.01 -0.14 0.01 0.12 0.12 -0.03 0.01 0.01 0.00 -0.00 0.16 -0.03 -0.03 -0.13 0.01 0.10 -0.01 -0.00 -0.00 -0.06 0.04 -0.17 0.00 0.00 -0.00 0.11 0.11 -0.01 -0.10 -0.01 -0.13 -0.07 -0.02 -0.14 -0.01 -0.01 0.01 0.10 -0.04 0.05 -0.04 -0.18 0.00 -0.00 -0.14 0.04 -0.05 0.02 -0.02 -0.06 0.03 -0.04 0.03 -0.04 0.18 -0.04 0.02 0.02 -0.05 -0.02 -0.02 -0.05 -0.00 0.02 -0.12 -0.05 0.44 0.62 -0.16 0.13 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.06 -0.01 0.03 -0.01 0.01 0.00 -0.07 0.02 -0.04 0.00 0.01 -0.00 0.00 0.00 -0.00 0.07 -0.02 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.12 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 -0.26 -0.01 -0.10 0.03 -0.02 0.03 -0.02 0.01 -0.03 0.24 -0.12 0.13 0.13 -0.08 0.11 -0.00 -0.02 -0.00 -0.01 -0.03 0.00 -0.17 0.09 -0.11 -0.18 0.09 -0.11 -0.00 0.00 0.01 0.42 -0.21 0.03 0.43 -0.01 0.20 0.41 0.10 -0.18 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 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 -0.10 0.01 -0.06 0.02 -0.01 0.00 0.09 -0.03 0.06 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -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 -0.01 0.00 -0.00 0.00 0.50 0.01 0.19 -0.06 0.01 -0.09 0.00 -0.04 0.02 -0.39 0.12 -0.16 -0.17 0.09 -0.09 0.00 0.03 -0.00 0.01 0.05 0.00 0.08 -0.02 0.04 0.10 -0.04 0.03 0.00 -0.01 -0.00 0.33 -0.17 -0.03 0.34 0.07 0.13 0.33 0.09 -0.10 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.19 0.21 -0.03 0.07 -0.08 0.07 0.05 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.05 -0.12 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.12 0.06 -0.12 0.00 -0.00 0.02 0.02 -0.05 0.06 -0.01 -0.02 0.01 0.02 -0.00 0.02 0.01 -0.01 0.03 0.01 0.01 -0.00 -0.01 0.00 -0.02 -0.29 0.48 0.16 0.17 -0.21 0.49 0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.04 0.01 -0.00 -0.15 -0.23 0.16 -0.16 0.11 -0.20 -0.00 0.00 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.05 0.04 -0.05 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.01 0.01 -0.02 -0.04 0.00 0.01 -0.02 -0.01 -0.01 -0.02 0.01 -0.28 -0.59 0.09 -0.30 0.08 0.59 0.12 0.02 -0.09 -0.05 0.02 -0.12 0.06 0.16 -0.03 0.07 -0.02 -0.16 -0.00 -0.00 0.00 -0.02 0.01 -0.03 -0.01 0.02 -0.01 -0.04 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.04 -0.06 0.00 -0.03 0.03 -0.02 -0.02 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 -0.00 -0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.03 -0.01 0.03 0.01 -0.00 -0.00 -0.01 0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.07 -0.14 0.02 -0.07 0.02 0.14 -0.56 -0.06 0.43 0.24 -0.07 0.58 0.01 0.02 -0.01 0.01 -0.00 -0.02 0.02 0.00 -0.04 -0.00 0.00 -0.02 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.02 0.00 -0.03 0.02 -0.00 -0.01 0.04 0.05 -0.03 0.06 -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 0.01 -0.01 0.01 -0.00 0.00 -0.01 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 0.16 -0.03 -0.01 -0.01 -0.00 0.00 -0.10 0.04 -0.09 -0.06 -0.01 0.13 0.00 0.00 -0.00 -0.06 -0.01 0.16 -0.09 0.03 -0.05 -0.01 0.00 -0.01 0.10 -0.01 -0.09 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.02 -0.02 0.00 -0.02 -0.03 0.01 0.01 0.02 -0.00 0.01 -0.00 -0.02 0.06 0.03 -0.04 -0.03 -0.03 -0.06 0.04 0.06 -0.01 0.04 -0.01 -0.07 0.33 0.01 -0.47 -0.02 0.00 0.08 -0.03 -0.07 0.02 0.04 0.01 -0.01 0.33 -0.00 -0.43 0.43 -0.09 -0.05 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 -0.01 0.00 0.00 -0.04 -0.01 0.02 0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.07 -0.00 0.04 -0.01 -0.08 -0.02 -0.00 0.01 0.01 0.00 0.02 0.26 0.39 -0.05 0.25 -0.07 -0.40 -0.02 -0.00 0.03 -0.12 -0.00 0.48 -0.18 -0.40 0.09 0.26 0.11 -0.06 -0.02 0.00 0.03 -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 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.04 -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 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.01 -0.06 0.00 0.02 0.00 0.00 -0.00 0.33 -0.20 0.28 -0.29 0.33 -0.28 -0.01 0.55 0.43 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.04 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -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 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.12 0.01 -0.08 0.02 0.13 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 -0.44 0.08 -0.18 0.06 0.46 0.00 0.00 -0.00 -0.11 0.01 0.44 -0.16 -0.40 0.10 0.25 0.08 -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 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 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 0.03 -0.01 0.01 -0.35 0.58 0.15 0.38 0.53 -0.29 -0.01 -0.02 0.01 0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 -0.11 0.08 0.05 -0.08 0.10 -0.05 -0.15 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 0.02 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 0.09 0.24 -0.20 0.00 -0.00 0.00 -0.08 0.17 -0.21 0.00 -0.00 0.00 -0.01 0.02 0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.09 -0.01 -0.06 -0.02 0.13 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 -0.38 0.45 0.35 -0.22 0.40 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.04 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.17 0.09 -0.31 0.00 -0.00 0.00 0.22 -0.07 0.11 0.05 -0.05 0.22 -0.00 0.00 0.00 -0.07 0.05 -0.19 -0.30 0.10 -0.16 -0.00 -0.00 0.00 0.23 -0.11 0.33 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.05 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.31 -0.04 -0.16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.21 0.05 -0.01 0.43 -0.07 -0.17 -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 -0.02 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.17 -0.02 -0.14 -0.00 -0.00 0.00 -0.25 0.04 0.08 -0.25 0.01 0.28 0.00 0.00 0.00 0.20 -0.00 -0.25 0.27 -0.04 -0.11 -0.00 -0.00 -0.00 -0.10 0.00 0.13 -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 0.00 0.02 -0.02 -0.02 -0.02 -0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.20 0.03 -0.45 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.17 -0.02 0.34 -0.31 0.10 -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 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.04 -0.03 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 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 -0.07 0.06 0.16 -0.04 -0.02 0.02 0.07 -0.06 -0.03 0.19 -0.23 -0.56 0.22 0.62 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 0.10 0.25 -0.05 -0.14 -0.02 0.00 -0.00 -0.00 -0.03 -0.08 -0.01 -0.02 0.02 0.05 -0.02 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.06 -0.02 0.02 0.01 0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.31 0.29 0.75 -0.04 -0.02 0.03 0.24 -0.20 -0.11 0.02 -0.02 -0.06 -0.07 -0.20 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.10 -0.23 0.05 0.13 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.02 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 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.00 -0.06 -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 -0.06 0.06 0.15 0.00 0.00 -0.00 0.05 -0.05 -0.02 -0.01 0.02 0.04 -0.14 -0.37 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.26 0.30 0.73 -0.09 -0.24 -0.04 0.00 -0.00 0.00 0.03 0.07 0.01 0.06 -0.07 -0.16 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 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.06 0.05 0.15 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.04 -0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.23 0.58 0.07 0.19 -0.22 -0.50 0.15 -0.28 0.36 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.03 0.06 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.09 -0.25 -0.22 -0.14 0.17 0.62 -0.53 -0.27 -0.07 0.07 0.20 0.04 0.11 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.08 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 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 -0.01 0.01 0.02 -0.01 0.01 0.00 -0.00 0.05 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.09 -0.25 -0.05 -0.03 0.04 0.11 -0.09 -0.05 0.19 -0.20 -0.52 -0.14 -0.36 -0.03 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.04 0.22 0.55 0.06 -0.00 0.00 -0.00 -0.05 -0.10 -0.01 0.04 -0.04 -0.09 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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 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 -0.00 -0.00 0.00 -0.05 0.05 0.12 0.01 0.01 -0.01 -0.03 0.03 0.01 -0.13 0.14 0.36 0.13 0.34 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.08 0.08 0.22 0.20 0.51 0.05 -0.00 -0.00 -0.00 -0.15 -0.36 -0.04 0.12 -0.13 -0.32 0.02 -0.03 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.01 -0.04 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.05 0.05 0.14 0.05 0.14 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.09 0.09 0.24 0.17 0.41 0.04 -0.00 0.00 -0.00 0.21 0.49 0.05 -0.21 0.23 0.53 0.03 -0.06 0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 -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 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.03 -0.06 -0.14 -0.02 0.00 -0.00 0.00 -0.14 -0.33 -0.06 -0.10 0.13 0.25 0.29 -0.50 0.64 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.01 0.05 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 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.29 0.03 -0.34 0.83 -0.12 -0.29 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.02 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 0.02 -0.02 -0.05 0.65 0.46 -0.51 0.21 -0.20 -0.08 0.01 -0.01 -0.01 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 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.01 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.57 -0.06 0.69 0.40 -0.06 -0.15 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -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 -0.55 0.19 -0.34 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.04 -0.12 0.72 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.02 -0.03 -0.00 -0.00 0.00 -0.02 0.00 -0.01 0.01 0.01 -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 0.58 -0.20 0.36 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.17 -0.06 0.11 -0.04 -0.11 0.65 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.07 0.02 -0.04 -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 -0.14 0.05 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.79 -0.26 0.50 0.01 0.02 -0.12 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.07 -0.05 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.15 0.04 0.04 0.79 0.56 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.02 -0.02 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -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 0.92 0.23 0.25 -0.12 -0.09 0.03 17 17 8 8 7 7 7 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 17 17 8 8 7 7 7 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 34.96885 15.99491 15.99491 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 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 341.06978 0.9994 0.0254 0.02359 -0.02586 0.99948 0.0191 -0.02309 -0.0197 0.99954 asymmetric 1 0.01483 0.00778 0.00716 0.30905 0.16216 0.14927 805411.5 15.96 35.97 47.71 68.23 77.53 101.98 120.33 147.43 173.76 230.10 236.01 246.59 251.69 292.41 356.13 368.71 377.09 413.57 475.45 514.04 522.88 568.94 581.63 585.61 665.82 681.62 737.64 796.63 817.54 908.32 959.52 986.38 996.03 1056.59 1066.14 1087.44 1099.61 1122.47 1179.85 1204.43 1218.10 1235.15 1276.40 1280.21 1293.24 1310.40 1325.90 1399.56 1414.76 1430.16 1458.94 1474.15 1480.39 1496.16 1513.30 1532.28 1570.12 1572.11 1614.00 1636.84 1666.59 1674.27 1691.09 1704.00 1730.48 1762.31 1789.82 1797.71 1836.36 1852.79 1870.14 1879.61 1882.93 1917.88 1927.83 1939.46 1967.81 1987.50 1999.80 2002.91 2026.98 2038.75 2045.23 2091.58 2126.42 2132.02 2151.92 2153.23 2160.91 2170.68 2184.72 2216.32 2291.73 2335.06 4322.82 4327.55 4333.89 4341.32 4357.51 4377.45 4401.29 4435.08 4443.21 4447.84 4468.87 4555.86 4601.25 4620.93 4625.29 4672.16 4690.37 0.306765 0.327129 0.328073 0.253985 -1816.937414 -1816.917050 -1816.916106 -1816.990194 205.276 75.876 155.930 0.000 0.000 0.000 0.889 2.981 43.375 0.889 2.981 35.018 203.499 69.915 77.537 1 0.593 1.987 7.804 2 0.593 1.985 6.191 3 0.594 1.983 5.631 4 0.595 1.979 4.922 5 0.596 1.976 4.669 6 0.598 1.968 4.129 7 0.601 1.960 3.804 8 0.605 1.947 3.407 9 0.609 1.932 3.088 10 0.622 1.891 2.551 11 0.623 1.887 2.503 12 0.626 1.878 2.420 13 0.627 1.873 2.382 14 0.639 1.835 2.104 15 0.661 1.767 1.748 16 0.666 1.752 1.687 17 0.669 1.742 1.648 18 0.685 1.697 1.489 19 0.713 1.615 1.258 20 0.732 1.560 1.134 21 0.737 1.548 1.107 22 0.762 1.480 0.980 23 0.769 1.461 0.947 24 0.772 1.455 0.937 25 0.820 1.333 0.758 26 0.831 1.308 0.727 27 0.868 1.222 0.627 28 0.909 1.132 0.537 29 0.924 1.100 0.508 0.189243e+25 24.277021 55.899907 0.761717e+09 8.881794 20.451086 0.100000e+01 0.000000 0.000000 0.247582e+09 8.393719 19.327252 0.100348e+08 7.001508 16.121569 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2441788 4.546E-9 6.239E-6 0.306765 0.3271285 -1816.9170502 -1816.9161061 -1816.9901936 0.3478205,3.2667393,-3.6145598,2.1332024,-5.4397642,-1.5755911 C01[X(C15H17Cl2N3O2)] -0.5492261 -1.3372127 1.2766217 -0.0940016 0.0329532 0.0068717 0.0541941 -0.3991726 -0.3605009 0.025476 -0.3528814 -0.3858142 -0.7605109 0.0687577 0.3379199 0.0597752 -0.0779025 -0.0432831 0.3490944 -0.0495879 -0.2381045 -0.7126919 -0.2522034 0.0636589 -0.4605043 -1.0582522 0.3412071 0.1725888 0.372079 -0.6698851 -0.5748302 -0.0823666 0.0324425 -0.1161867 -0.7646383 0.3838775 0.1484188 0.2099337 -0.8955505 -0.0725016 0.056192 0.0523001 0.0509697 -0.0991883 0.0034144 -0.0822838 0.0756146 -0.6817418 -0.3535423 -0.0306053 -0.2695596 -0.1299751 -0.275823 -0.2105957 -0.0754941 -0.0599363 -0.1555083 -0.3743819 -0.1159722 0.0658568 -0.0614255 -0.3759854 0.0921204 -0.086131 0.117329 -0.6753615 1.1704823 0.3265215 -0.1779095 0.3001641 0.8521487 -0.3295348 -0.2389102 -0.2072795 0.8889346 0.3201287 0.0112587 -0.082482 0.2151319 0.6523798 -0.2354016 -0.286941 -0.3923033 0.4022767 0.3151542 -0.038332 -0.0030222 0.03458 0.5230699 -0.3391867 -0.0198526 -0.098963 0.3113744 -0.0206152 -0.0806875 0.0287075 -0.0531963 0.112054 -0.0102226 0.0341902 -0.0119574 0.0925077 0.0616231 -0.0400363 0.0043314 -0.0856979 0.0930469 0.0278802 0.1381597 -0.1419541 0.5804951 -0.2439846 -0.0507918 0.0937117 -0.0659857 -0.2737381 -0.0674834 0.0616101 -0.082566 -0.2639152 0.1052615 -0.0353238 -0.0042464 0.0026519 0.150579 -0.0052184 0.0153216 0.0265999 0.0586523 0.1697248 -0.0828685 -0.1332289 0.0752036 0.5843241 0.5185619 -0.0233817 0.5763201 0.5287493 0.0201179 -0.0175778 -0.0310317 -0.069893 -0.047533 0.071072 -0.0953347 0.0641533 0.0053972 0.0455848 -0.0312186 0.0085797 -0.0497821 0.0969878 -0.0074014 -0.0255286 -0.034819 0.1108911 -0.2692976 0.1348657 0.2110566 0.1074607 -0.1588733 -0.1228077 0.1732748 -0.1430731 -0.2714573 -0.3617227 -0.0257477 0.0766483 -0.0194197 -0.056536 0.0451464 0.0861816 0.057878 -0.0609668 0.1515422 0.0203018 0.0982167 0.107078 0.076707 0.1174431 0.1503541 -0.0446822 0.6721345 1.1251797 -0.0603936 -0.5036538 -0.0753152 0.0906669 0.1340823 -0.5482975 0.1278852 0.3257984 0.2324624 0.2603688 -0.0475917 0.2177902 0.249605 -0.0394911 -0.0297397 -0.0087445 0.2309855 -0.0437536 0.0856495 0.0155658 0.045647 -0.1083408 0.0042083 0.0551859 -0.0388471 -0.0146819 0.0237286 -0.0093178 0.1078699 -0.0083632 0.0350166 0.0396067 0.0592452 0.0575719 -0.0817379 -0.14251 0.0572899 -0.0714515 0.0121399 -0.0311182 0.0391814 -0.0162286 -0.0173707 0.044116 -0.0302805 0.0410203 0.0347763 0.0664769 -0.0613547 -0.0803852 0.0049457 -0.0580415 0.0160508 0.0147912 -0.0049152 -0.0353844 -0.0147043 -0.0533863 0.1155994 -0.0231209 0.0870959 -0.0773189 0.1154327 -0.0471223 -0.0383767 -0.0438624 0.0263938 -0.0002149 0.0135737 0.0301079 0.0228847 -0.0925672 0.0118831 0.0670657 0.0246688 0.0936219 0.0183602 -0.0263661 0.0273597 -0.0245164 -0.0810929 0.0834202 0.0586315 0.064076 -0.0568031 -0.0675196 0.0294768 -0.0557597 0.0089738 0.0361743 0.0126581 -0.0179365 0.001765 -0.0334925 0.0948161 -0.0005125 0.0804126 -0.0757168 0.0598696 -0.036956 -0.0233651 -0.0456301 0.0620031 -0.0372813 -0.0405416 -0.0539315 0.095086 0.0202402 0.0264871 -0.0394706 -0.0193084 -0.0443442 0.106006 0.0288612 0.1364484 -0.0628589 -0.0362795 0.0446248 0.0411258 0.1158306 -0.0638901 -0.0613919 0.0706279 -0.0351802 0.0346182 -0.0412087 -0.0818843 -0.046264 -0.0862587 0.0093932 -0.060086 -0.1010134 -0.0926502 -0.0612893 0.0496719 -0.036851 0.0003871 -0.0412633 0.0846915 -0.0314941 0.0018046 -0.0292074 0.1017942 0.0755712 -0.0004355 0.0237574 0.0028181 0.0645295 -0.0676289 0.0338746 -0.0716193 0.0475885 0.1095566 -0.055255 0.0520062 -0.0576032 0.0972397 0.0039129 0.0374046 -0.0021962 0.0827677 0.0834751 -0.0573901 0.0434868 -0.0540466 0.0859143 0.0206329 0.0300078 0.0367624 0.0343487 246.9084748|24.056208|198.3611517|-23.4459953|8.1724112|217.9977918 0.000002736 -0.000003608 -0.000003616 -0.000007687 0.000002787 0.000003428 0.000006306 0.000005692 0.000017224 -0.000008184 -0.000012817 -0.000004692 -0.000007484 0.000016850 0.000011941 0.000004946 0.000011481 0.000002800 -0.000012177 -0.000002677 0.000002052 -0.000013647 0.000005659 -0.000009715 -0.000008864 -0.000006962 -0.000017844 0.000008406 0.000011364 0.000013363 -0.000004013 -0.000001181 0.000007945 0.000003524 -0.000003648 0.000000188 0.000024520 -0.000005596 -0.000009959 -0.000000111 -0.000001035 -0.000002006 0.000005376 0.000002939 0.000001337 -0.000002836 0.000003054 0.000001452 -0.000001224 -0.000002067 -0.000000036 -0.000015347 -0.000006566 -0.000002674 -0.000002226 0.000002619 0.000004157 0.000000628 -0.000013620 -0.000010027 0.000007852 0.000000946 -0.000002538 0.000008360 -0.000002124 0.000004094 0.000003262 0.000001247 0.000003620 -0.000002050 -0.000004018 -0.000002712 -0.000000463 -0.000003154 -0.000004417 0.000000528 -0.000000874 -0.000001123 0.000001455 -0.000000612 -0.000002000 0.000002872 -0.000003848 0.000002003 -0.000001918 -0.000001319 -0.000003047 -0.000000372 0.000000050 -0.000001680 0.000000510 0.000000576 0.000001301 0.000003398 0.000002244 -0.000000091 0.000001581 0.000000104 -0.000001171 0.000001462 -0.000000102 -0.000000218 0.000001703 0.000000819 -0.000001010 0.000002277 0.000001628 0.000001171 -0.000000143 0.000001760 -0.000002180 -0.000000970 0.000002756 0.000002051 -0.000001986 0.000001252 0.000002630 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF23/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 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 14.2400000 5.6000000 5.6000000 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 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 624 A 602 A 602 962 624 89 89 2171.0672852859 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475982185 0.000000 5.381056 0.000000 4.580505 6.694581 0.000000 3.048219 6.813436 2.245165 0.000000 4.306079 6.554008 2.920153 3.670323 0.000000 4.250010 6.003743 4.061506 4.543854 1.359750 0.000000 6.211051 6.920261 4.218163 5.639194 2.193432 2.264390 0.000000 3.194011 6.091685 1.419778 1.409908 2.467385 3.372365 4.293627 0.000000 5.037760 7.113442 1.445316 2.351766 4.333001 5.426888 5.622603 2.316453 0.000000 4.068806 7.024676 2.347399 1.429607 4.683927 5.631243 6.388492 2.263140 1.548440 0.000000 6.337627 8.588091 2.416476 3.387155 5.154609 6.403956 6.279299 3.508252 1.520653 2.586929 0.000000 3.470457 6.804579 2.388145 2.379029 1.449901 2.446339 3.605129 1.534833 3.580285 3.570846 4.423485 0.000000 2.770947 4.556410 2.430868 2.458736 2.935144 3.292619 4.398442 1.536844 3.125592 3.016571 4.564981 2.551844 0.000000 7.403646 9.003997 2.954911 4.602569 5.395595 6.652280 5.988717 4.321263 2.550625 3.951777 1.531230 5.046299 5.255248 0.000000 1.758454 4.011211 3.748997 3.050246 3.724082 3.666226 5.263229 2.589435 4.291938 3.757296 5.751829 3.276268 1.400819 6.585454 0.000000 4.040749 4.011709 2.736857 3.605254 3.392909 3.666153 4.153191 2.529302 3.393911 3.782358 4.782040 3.495612 1.397788 5.128133 2.390882 0.000000 8.720211 10.532631 4.356586 5.792045 6.587939 7.894954 7.089064 5.664767 3.912533 5.133749 2.547955 6.217454 6.724552 1.530706 8.034515 6.651752 0.000000 2.682617 2.717032 4.857670 4.388490 4.694511 4.338472 5.842760 3.868119 5.341637 4.901611 6.847951 4.532695 2.438009 7.574236 1.392480 2.773124 9.072318 0.000000 4.540018 2.726577 4.119209 4.797758 4.431193 4.335880 4.850772 3.829325 4.645364 4.924853 6.048428 4.694753 2.440799 6.333556 2.783890 1.389788 7.859499 2.419566 0.000000 5.553753 7.059312 3.073120 4.506045 1.352377 2.214559 1.320297 3.228352 4.500026 5.250741 5.087365 2.531068 3.705850 4.934050 4.731892 3.712608 6.041849 5.578459 4.731398 0.000000 3.985545 1.755226 4.989282 5.095890 4.979079 4.626508 5.650445 4.336563 5.471846 5.379240 6.959230 5.104502 2.801213 7.450903 2.397752 2.389970 8.980399 1.389199 1.389297 5.565126 0.000000 5.474654 6.250670 4.636119 5.585110 2.091349 1.321840 1.363329 4.284508 6.043118 6.518495 6.923003 3.482649 4.120789 6.886376 4.645676 4.069445 8.086827 5.102440 4.574222 2.096759 5.060692 0.000000 5.421421 6.617872 2.072001 3.142398 4.856958 5.819199 5.878219 2.929635 1.096480 2.188917 2.161050 4.313250 3.237209 2.793436 4.393536 3.111149 4.220276 5.207744 4.174059 4.914417 5.101425 6.310052 0.000000 4.711004 8.040025 3.164683 2.044221 5.473085 6.485346 7.241271 3.155998 2.217329 1.090072 2.650951 4.243294 4.061955 4.167743 4.694861 4.870765 5.087309 5.861038 6.007849 6.033669 6.418555 7.411833 2.928766 0.000000 3.900565 6.377982 3.023649 2.080384 5.228845 5.994308 6.867897 2.774883 2.201767 1.095160 3.400665 4.210530 2.963363 4.670547 3.458476 3.630835 5.916343 4.394090 4.538066 5.849142 4.846744 6.881236 2.340513 1.785499 0.000000 6.262662 9.142825 2.659002 3.229568 5.010602 6.314186 6.318392 3.523849 2.135633 2.765551 1.096588 4.136279 4.835068 2.169054 5.944411 5.291566 2.785015 7.167623 6.630875 5.042515 7.447348 6.924849 3.053160 2.595620 3.771777 0.000000 6.850271 9.049874 3.353829 3.930175 6.171872 7.385789 7.337952 4.306507 2.133648 2.829119 1.097411 5.349888 5.241622 2.164055 6.323657 5.455338 2.790486 7.365249 6.628450 6.161087 7.483267 7.946748 2.493180 2.605655 3.459188 1.763467 0.000000 2.796105 6.774081 3.329610 2.629544 2.061304 2.517157 4.226704 2.163007 4.365475 4.007419 5.285929 1.086908 2.839975 6.051734 3.077660 3.993196 7.205928 4.321028 5.021275 3.352352 5.139525 3.769581 5.086025 4.613847 4.520400 4.937455 6.127076 0.000000 4.280206 7.852387 2.548800 2.597508 2.092117 3.257508 4.021265 2.134792 3.615116 3.685635 4.090025 1.090062 3.470024 4.698383 4.267101 4.352307 5.669192 5.570001 5.635117 2.805097 6.133941 4.146952 4.520519 4.128039 4.536488 3.570924 5.037342 1.780889 0.000000 7.686857 8.636311 3.314957 5.063114 5.837622 6.991344 6.240372 4.691249 2.779420 4.250986 2.155890 5.602563 5.338258 1.096899 6.669625 4.961014 2.163233 7.499042 6.012942 5.324632 7.201410 7.136066 2.572538 4.589442 4.746756 3.068107 2.503254 6.604366 5.434857 0.000000 7.157265 8.710536 2.592343 4.533430 4.580583 5.834519 4.986418 3.971829 2.766460 4.200324 2.150835 4.449915 4.921509 1.094128 6.294849 4.756899 2.163979 7.286211 5.991284 3.963499 7.141916 5.961967 3.098200 4.580772 4.967511 2.515383 3.060182 5.511576 4.109973 1.753672 0.000000 4.901479 4.867514 2.315591 3.836602 3.384315 3.919977 3.831207 2.682350 3.014894 3.838099 4.207780 3.612324 2.133738 4.286619 3.368151 1.081711 5.796387 3.854699 2.141294 3.326314 3.372017 4.107484 2.666959 4.879232 3.878044 4.802466 4.945625 4.352806 4.277625 4.062356 3.860557 0.000000 9.149619 10.960365 4.976831 6.172337 7.440742 8.742024 8.061261 6.233670 4.235058 5.310855 2.813518 6.942542 7.247171 2.180259 8.502634 7.194218 1.094684 9.519094 8.358066 6.991538 9.440150 9.004991 4.446497 5.113656 6.004293 3.140234 2.609968 7.881744 6.416395 2.528708 3.080186 6.390510 0.000000 8.709336 11.019124 4.525425 5.746600 6.494025 7.840452 7.125069 5.710056 4.229032 5.274360 2.813273 6.045564 6.944928 2.178150 8.211631 7.053788 1.094525 9.352373 8.341779 6.010574 9.394686 8.097699 4.773542 5.111505 6.185407 2.604225 3.156352 6.987010 5.334508 3.079016 2.525413 6.262187 1.766543 0.000000 9.506513 10.946696 5.003108 6.668929 7.009747 8.276801 7.182625 6.370968 4.724246 6.061397 3.500256 6.843051 7.344572 2.180873 8.702893 7.109787 1.093046 9.672865 8.251171 6.272005 9.458241 8.299056 4.902501 6.109489 6.804293 3.790928 3.792012 7.878221 6.322040 2.505683 2.509437 6.161182 1.767091 1.766625 0.000000 2.789187 2.859316 5.833273 5.084595 5.499219 5.001036 6.693957 4.737584 6.272398 5.656388 7.774059 5.282295 3.413933 8.582082 2.149981 3.854056 10.065429 1.080969 3.399941 6.478811 2.152184 5.814761 6.173637 6.532838 5.088447 8.040224 8.245425 4.882484 6.311862 8.529429 8.313537 4.935575 10.485614 10.311109 10.700379 0.000000 5.621365 2.871269 4.722330 5.706311 5.099282 4.998468 5.099412 4.684594 5.200516 5.695671 6.495692 5.530676 3.419951 6.564179 3.865672 2.155585 8.058652 3.399093 1.081839 5.148381 2.150431 4.975126 4.576119 6.769001 5.311103 7.180745 7.053342 5.956179 6.416880 6.096621 6.217447 2.479278 8.555104 8.640753 8.327575 4.293036 0.000000 6.094425 7.711263 2.752493 4.487898 2.135620 3.239060 2.150469 3.335029 4.065409 5.028455 4.370572 2.857386 4.086565 4.036236 5.280271 4.046949 5.038219 6.216686 5.194770 1.078210 6.166582 3.155121 4.526628 5.712769 5.740681 4.319885 5.461195 3.846584 2.799470 4.506199 3.010653 3.427909 6.025048 4.995657 5.229921 7.171680 5.547567 0.000000 6.034432 6.221478 5.646206 6.523160 3.131814 2.100090 2.154172 5.237126 7.026104 7.465363 7.957761 4.468496 4.870961 7.891322 5.200572 4.720901 9.101016 5.416153 4.948162 3.137785 5.289861 1.079141 7.218046 8.388125 7.744152 7.992095 8.967767 4.612597 5.173943 8.077879 6.963146 4.850073 10.022351 9.139098 9.266503 6.013046 5.248964 4.167927 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3090487 0.1621557 0.1492656 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= 602 RedAO= T EigKep= 1.84D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.97D-07 NBFU= 599 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24417878123 -1817.24417878115 0.000000000076 -1817.24417878101 0.000000000145 -1817.24417878 3 1.811393273766e+03 -8.618115888577e+03 2.818458748962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1867.400S Thu Sep 16 10:03:13 2021 GINC-DEPAZ21 PAULAPLA 16-Sep-2021 0 Wavefunction propiconazole_RS CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2441788 RMSD=5.798e-10 Dipole=-0.5492262,-1.3372133,1.276621 Quadrupole=0.34782,3.26674,-3.6145601,2.133201,-5.439767,-1.5755911 PG=C01 [X(C15H17Cl2N3O2)] 0 1.5653821509 2.1889988862 1.865306742 0 4.6730724863 -0.2646298842 -1.7785548008 0 -1.559884268 -0.9029749803 0.5794487127 0 -0.7428828964 0.2514916117 2.3231469576 0 -1.5778006914 1.5483459575 -1.0073716701 0 -0.7310911323 2.3497270075 -1.7072222914 0 -1.9805375365 1.0901277614 -3.1142609156 0 -0.7691634595 0.2278739931 0.913681885 0 -1.3653213855 -1.9004213169 1.6071566996 0 -0.6454542958 -1.1152433339 2.7309692422 0 -2.7148035776 -2.4830709609 1.9967756359 0 -1.5184729994 1.4807200382 0.4397357794 0 0.6297478717 0.1117658572 0.2880187999 0 -3.4389773839 -3.1690689992 0.8350340909 0 1.7061653203 0.936688505 0.6389053063 0 0.8390748801 -0.8173282397 -0.7351025672 0 -4.7997810242 -3.7388794467 1.2431901041 0 2.9460024324 0.8220964689 0.0154687386 0 2.0641959365 -0.9484356963 -1.3780637945 0 -2.3049233906 0.8000312201 -1.867744684 0 3.1121009963 -0.1236846674 -0.9884147663 0 -1.0154299835 2.0407156638 -2.9605874672 0 -0.7130066625 -2.6863633949 1.2083475332 0 -1.1348301942 -1.2071532469 3.700670579 0 0.4053481913 -1.4104650577 2.8206020847 0 -3.3339870305 -1.6745980909 2.4035780687 0 -2.5532121239 -3.202885242 2.8092202792 0 -1.0108086333 2.3740185517 0.7942267636 0 -2.5257000109 1.4396560304 0.8545167535 0 -2.8046130912 -3.9722199968 0.4404231758 0 -3.5649116959 -2.4485044912 0.0213739367 0 0.0084460393 -1.4410575327 -1.0369567773 0 -4.6950631736 -4.4811972085 2.0408940408 0 -5.4622679689 -2.9490976811 1.611077553 0 -5.2972557208 -4.2242375662 0.39956909 0 3.7620773344 1.4694025123 0.3044500344 0 2.2011351419 -1.6716862472 -2.1708639031 0 -3.0270396796 0.0714067259 -1.5357940926 0 -0.515494243 2.5177939287 -3.7894450196 Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF23/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 propiconazole_RS CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 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 14.2400000 5.6000000 5.6000000 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 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 624 A 602 A 602 962 624 89 89 2171.0672852859 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475982185 0.000000 5.381056 0.000000 4.580505 6.694581 0.000000 3.048219 6.813436 2.245165 0.000000 4.306079 6.554008 2.920153 3.670323 0.000000 4.250010 6.003743 4.061506 4.543854 1.359750 0.000000 6.211051 6.920261 4.218163 5.639194 2.193432 2.264390 0.000000 3.194011 6.091685 1.419778 1.409908 2.467385 3.372365 4.293627 0.000000 5.037760 7.113442 1.445316 2.351766 4.333001 5.426888 5.622603 2.316453 0.000000 4.068806 7.024676 2.347399 1.429607 4.683927 5.631243 6.388492 2.263140 1.548440 0.000000 6.337627 8.588091 2.416476 3.387155 5.154609 6.403956 6.279299 3.508252 1.520653 2.586929 0.000000 3.470457 6.804579 2.388145 2.379029 1.449901 2.446339 3.605129 1.534833 3.580285 3.570846 4.423485 0.000000 2.770947 4.556410 2.430868 2.458736 2.935144 3.292619 4.398442 1.536844 3.125592 3.016571 4.564981 2.551844 0.000000 7.403646 9.003997 2.954911 4.602569 5.395595 6.652280 5.988717 4.321263 2.550625 3.951777 1.531230 5.046299 5.255248 0.000000 1.758454 4.011211 3.748997 3.050246 3.724082 3.666226 5.263229 2.589435 4.291938 3.757296 5.751829 3.276268 1.400819 6.585454 0.000000 4.040749 4.011709 2.736857 3.605254 3.392909 3.666153 4.153191 2.529302 3.393911 3.782358 4.782040 3.495612 1.397788 5.128133 2.390882 0.000000 8.720211 10.532631 4.356586 5.792045 6.587939 7.894954 7.089064 5.664767 3.912533 5.133749 2.547955 6.217454 6.724552 1.530706 8.034515 6.651752 0.000000 2.682617 2.717032 4.857670 4.388490 4.694511 4.338472 5.842760 3.868119 5.341637 4.901611 6.847951 4.532695 2.438009 7.574236 1.392480 2.773124 9.072318 0.000000 4.540018 2.726577 4.119209 4.797758 4.431193 4.335880 4.850772 3.829325 4.645364 4.924853 6.048428 4.694753 2.440799 6.333556 2.783890 1.389788 7.859499 2.419566 0.000000 5.553753 7.059312 3.073120 4.506045 1.352377 2.214559 1.320297 3.228352 4.500026 5.250741 5.087365 2.531068 3.705850 4.934050 4.731892 3.712608 6.041849 5.578459 4.731398 0.000000 3.985545 1.755226 4.989282 5.095890 4.979079 4.626508 5.650445 4.336563 5.471846 5.379240 6.959230 5.104502 2.801213 7.450903 2.397752 2.389970 8.980399 1.389199 1.389297 5.565126 0.000000 5.474654 6.250670 4.636119 5.585110 2.091349 1.321840 1.363329 4.284508 6.043118 6.518495 6.923003 3.482649 4.120789 6.886376 4.645676 4.069445 8.086827 5.102440 4.574222 2.096759 5.060692 0.000000 5.421421 6.617872 2.072001 3.142398 4.856958 5.819199 5.878219 2.929635 1.096480 2.188917 2.161050 4.313250 3.237209 2.793436 4.393536 3.111149 4.220276 5.207744 4.174059 4.914417 5.101425 6.310052 0.000000 4.711004 8.040025 3.164683 2.044221 5.473085 6.485346 7.241271 3.155998 2.217329 1.090072 2.650951 4.243294 4.061955 4.167743 4.694861 4.870765 5.087309 5.861038 6.007849 6.033669 6.418555 7.411833 2.928766 0.000000 3.900565 6.377982 3.023649 2.080384 5.228845 5.994308 6.867897 2.774883 2.201767 1.095160 3.400665 4.210530 2.963363 4.670547 3.458476 3.630835 5.916343 4.394090 4.538066 5.849142 4.846744 6.881236 2.340513 1.785499 0.000000 6.262662 9.142825 2.659002 3.229568 5.010602 6.314186 6.318392 3.523849 2.135633 2.765551 1.096588 4.136279 4.835068 2.169054 5.944411 5.291566 2.785015 7.167623 6.630875 5.042515 7.447348 6.924849 3.053160 2.595620 3.771777 0.000000 6.850271 9.049874 3.353829 3.930175 6.171872 7.385789 7.337952 4.306507 2.133648 2.829119 1.097411 5.349888 5.241622 2.164055 6.323657 5.455338 2.790486 7.365249 6.628450 6.161087 7.483267 7.946748 2.493180 2.605655 3.459188 1.763467 0.000000 2.796105 6.774081 3.329610 2.629544 2.061304 2.517157 4.226704 2.163007 4.365475 4.007419 5.285929 1.086908 2.839975 6.051734 3.077660 3.993196 7.205928 4.321028 5.021275 3.352352 5.139525 3.769581 5.086025 4.613847 4.520400 4.937455 6.127076 0.000000 4.280206 7.852387 2.548800 2.597508 2.092117 3.257508 4.021265 2.134792 3.615116 3.685635 4.090025 1.090062 3.470024 4.698383 4.267101 4.352307 5.669192 5.570001 5.635117 2.805097 6.133941 4.146952 4.520519 4.128039 4.536488 3.570924 5.037342 1.780889 0.000000 7.686857 8.636311 3.314957 5.063114 5.837622 6.991344 6.240372 4.691249 2.779420 4.250986 2.155890 5.602563 5.338258 1.096899 6.669625 4.961014 2.163233 7.499042 6.012942 5.324632 7.201410 7.136066 2.572538 4.589442 4.746756 3.068107 2.503254 6.604366 5.434857 0.000000 7.157265 8.710536 2.592343 4.533430 4.580583 5.834519 4.986418 3.971829 2.766460 4.200324 2.150835 4.449915 4.921509 1.094128 6.294849 4.756899 2.163979 7.286211 5.991284 3.963499 7.141916 5.961967 3.098200 4.580772 4.967511 2.515383 3.060182 5.511576 4.109973 1.753672 0.000000 4.901479 4.867514 2.315591 3.836602 3.384315 3.919977 3.831207 2.682350 3.014894 3.838099 4.207780 3.612324 2.133738 4.286619 3.368151 1.081711 5.796387 3.854699 2.141294 3.326314 3.372017 4.107484 2.666959 4.879232 3.878044 4.802466 4.945625 4.352806 4.277625 4.062356 3.860557 0.000000 9.149619 10.960365 4.976831 6.172337 7.440742 8.742024 8.061261 6.233670 4.235058 5.310855 2.813518 6.942542 7.247171 2.180259 8.502634 7.194218 1.094684 9.519094 8.358066 6.991538 9.440150 9.004991 4.446497 5.113656 6.004293 3.140234 2.609968 7.881744 6.416395 2.528708 3.080186 6.390510 0.000000 8.709336 11.019124 4.525425 5.746600 6.494025 7.840452 7.125069 5.710056 4.229032 5.274360 2.813273 6.045564 6.944928 2.178150 8.211631 7.053788 1.094525 9.352373 8.341779 6.010574 9.394686 8.097699 4.773542 5.111505 6.185407 2.604225 3.156352 6.987010 5.334508 3.079016 2.525413 6.262187 1.766543 0.000000 9.506513 10.946696 5.003108 6.668929 7.009747 8.276801 7.182625 6.370968 4.724246 6.061397 3.500256 6.843051 7.344572 2.180873 8.702893 7.109787 1.093046 9.672865 8.251171 6.272005 9.458241 8.299056 4.902501 6.109489 6.804293 3.790928 3.792012 7.878221 6.322040 2.505683 2.509437 6.161182 1.767091 1.766625 0.000000 2.789187 2.859316 5.833273 5.084595 5.499219 5.001036 6.693957 4.737584 6.272398 5.656388 7.774059 5.282295 3.413933 8.582082 2.149981 3.854056 10.065429 1.080969 3.399941 6.478811 2.152184 5.814761 6.173637 6.532838 5.088447 8.040224 8.245425 4.882484 6.311862 8.529429 8.313537 4.935575 10.485614 10.311109 10.700379 0.000000 5.621365 2.871269 4.722330 5.706311 5.099282 4.998468 5.099412 4.684594 5.200516 5.695671 6.495692 5.530676 3.419951 6.564179 3.865672 2.155585 8.058652 3.399093 1.081839 5.148381 2.150431 4.975126 4.576119 6.769001 5.311103 7.180745 7.053342 5.956179 6.416880 6.096621 6.217447 2.479278 8.555104 8.640753 8.327575 4.293036 0.000000 6.094425 7.711263 2.752493 4.487898 2.135620 3.239060 2.150469 3.335029 4.065409 5.028455 4.370572 2.857386 4.086565 4.036236 5.280271 4.046949 5.038219 6.216686 5.194770 1.078210 6.166582 3.155121 4.526628 5.712769 5.740681 4.319885 5.461195 3.846584 2.799470 4.506199 3.010653 3.427909 6.025048 4.995657 5.229921 7.171680 5.547567 0.000000 6.034432 6.221478 5.646206 6.523160 3.131814 2.100090 2.154172 5.237126 7.026104 7.465363 7.957761 4.468496 4.870961 7.891322 5.200572 4.720901 9.101016 5.416153 4.948162 3.137785 5.289861 1.079141 7.218046 8.388125 7.744152 7.992095 8.967767 4.612597 5.173943 8.077879 6.963146 4.850073 10.022351 9.139098 9.266503 6.013046 5.248964 4.167927 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3090487 0.1621557 0.1492656 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= 602 RedAO= T EigKep= 1.84D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.97D-07 NBFU= 599 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24417878122 -1817.24417878105 0.000000000176 -1817.24417878101 0.000000000036 -1817.24417878 3 1.811393273766e+03 -8.618115888577e+03 2.818458748962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 4.9731 249.31 0.0029 0.000 87 90 -0.40272 87 91 -0.14687 89 90 -0.20431 89 91 0.51272 -1817.06141954 2 Singlet-A 5.4068 229.31 0.0469 0.000 87 91 0.15214 88 90 0.43576 89 90 0.50480 89 91 0.14184 3 Singlet-A 5.5428 223.68 0.0226 0.000 87 91 -0.24795 88 90 0.42820 88 91 -0.38452 89 90 -0.23059 89 91 -0.21232 4 Singlet-A 5.5775 222.29 0.0326 0.000 87 90 0.15337 87 91 -0.12186 88 90 0.31103 88 91 0.55623 89 90 -0.21719 5 Singlet-A 5.8290 212.70 0.0014 0.000 89 92 -0.33994 89 93 0.54601 89 94 0.22584 6 Singlet-A 5.8727 211.12 0.0004 0.000 85 90 -0.14095 86 90 0.67724 7 Singlet-A 5.9027 210.05 0.0184 0.000 83 90 0.13433 84 90 -0.22280 85 90 0.59755 86 90 0.13309 87 90 -0.14501 8 Singlet-A 5.9507 208.35 0.0029 0.000 85 90 0.10239 86 91 0.66957 86 92 -0.12042 9 Singlet-A 6.0026 206.55 0.0367 0.000 83 91 0.13417 84 91 -0.13465 85 91 0.55389 86 92 -0.17703 87 91 -0.26056 89 90 0.12315 10 Singlet-A 6.0112 206.26 0.0116 0.000 85 91 0.15916 86 91 0.12129 86 92 0.50905 86 93 0.12117 86 94 0.15700 89 92 0.26202 89 93 0.14641 PT42509.200S Thu Sep 16 10:33:36 2021 GINC-DEPAZ21 PAULAPLA 16-Sep-2021 0 Electronic spectrum propiconazole_RS CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2441788 RMSD=5.725e-10 PG=C01 [X(C15H17Cl2N3O2)] 0 1.5653821509 2.1889988862 1.865306742 0 4.6730724863 -0.2646298842 -1.7785548008 0 -1.559884268 -0.9029749803 0.5794487127 0 -0.7428828964 0.2514916117 2.3231469576 0 -1.5778006914 1.5483459575 -1.0073716701 0 -0.7310911323 2.3497270075 -1.7072222914 0 -1.9805375365 1.0901277614 -3.1142609156 0 -0.7691634595 0.2278739931 0.913681885 0 -1.3653213855 -1.9004213169 1.6071566996 0 -0.6454542958 -1.1152433339 2.7309692422 0 -2.7148035776 -2.4830709609 1.9967756359 0 -1.5184729994 1.4807200382 0.4397357794 0 0.6297478717 0.1117658572 0.2880187999 0 -3.4389773839 -3.1690689992 0.8350340909 0 1.7061653203 0.936688505 0.6389053063 0 0.8390748801 -0.8173282397 -0.7351025672 0 -4.7997810242 -3.7388794467 1.2431901041 0 2.9460024324 0.8220964689 0.0154687386 0 2.0641959365 -0.9484356963 -1.3780637945 0 -2.3049233906 0.8000312201 -1.867744684 0 3.1121009963 -0.1236846674 -0.9884147663 0 -1.0154299835 2.0407156638 -2.9605874672 0 -0.7130066625 -2.6863633949 1.2083475332 0 -1.1348301942 -1.2071532469 3.700670579 0 0.4053481913 -1.4104650577 2.8206020847 0 -3.3339870305 -1.6745980909 2.4035780687 0 -2.5532121239 -3.202885242 2.8092202792 0 -1.0108086333 2.3740185517 0.7942267636 0 -2.5257000109 1.4396560304 0.8545167535 0 -2.8046130912 -3.9722199968 0.4404231758 0 -3.5649116959 -2.4485044912 0.0213739367 0 0.0084460393 -1.4410575327 -1.0369567773 0 -4.6950631736 -4.4811972085 2.0408940408 0 -5.4622679689 -2.9490976811 1.611077553 0 -5.2972557208 -4.2242375662 0.39956909 0 3.7620773344 1.4694025123 0.3044500344 0 2.2011351419 -1.6716862472 -2.1708639031 0 -3.0270396796 0.0714067259 -1.5357940926 0 -0.515494243 2.5177939287 -3.7894450196 Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF23/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 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 14.2400000 5.6000000 5.6000000 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 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 1159 A 1027 A 1027 1497 1159 89 89 2171.0672852859 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475982185 0.000000 5.381056 0.000000 4.580505 6.694581 0.000000 3.048219 6.813436 2.245165 0.000000 4.306079 6.554008 2.920153 3.670323 0.000000 4.250010 6.003743 4.061506 4.543854 1.359750 0.000000 6.211051 6.920261 4.218163 5.639194 2.193432 2.264390 0.000000 3.194011 6.091685 1.419778 1.409908 2.467385 3.372365 4.293627 0.000000 5.037760 7.113442 1.445316 2.351766 4.333001 5.426888 5.622603 2.316453 0.000000 4.068806 7.024676 2.347399 1.429607 4.683927 5.631243 6.388492 2.263140 1.548440 0.000000 6.337627 8.588091 2.416476 3.387155 5.154609 6.403956 6.279299 3.508252 1.520653 2.586929 0.000000 3.470457 6.804579 2.388145 2.379029 1.449901 2.446339 3.605129 1.534833 3.580285 3.570846 4.423485 0.000000 2.770947 4.556410 2.430868 2.458736 2.935144 3.292619 4.398442 1.536844 3.125592 3.016571 4.564981 2.551844 0.000000 7.403646 9.003997 2.954911 4.602569 5.395595 6.652280 5.988717 4.321263 2.550625 3.951777 1.531230 5.046299 5.255248 0.000000 1.758454 4.011211 3.748997 3.050246 3.724082 3.666226 5.263229 2.589435 4.291938 3.757296 5.751829 3.276268 1.400819 6.585454 0.000000 4.040749 4.011709 2.736857 3.605254 3.392909 3.666153 4.153191 2.529302 3.393911 3.782358 4.782040 3.495612 1.397788 5.128133 2.390882 0.000000 8.720211 10.532631 4.356586 5.792045 6.587939 7.894954 7.089064 5.664767 3.912533 5.133749 2.547955 6.217454 6.724552 1.530706 8.034515 6.651752 0.000000 2.682617 2.717032 4.857670 4.388490 4.694511 4.338472 5.842760 3.868119 5.341637 4.901611 6.847951 4.532695 2.438009 7.574236 1.392480 2.773124 9.072318 0.000000 4.540018 2.726577 4.119209 4.797758 4.431193 4.335880 4.850772 3.829325 4.645364 4.924853 6.048428 4.694753 2.440799 6.333556 2.783890 1.389788 7.859499 2.419566 0.000000 5.553753 7.059312 3.073120 4.506045 1.352377 2.214559 1.320297 3.228352 4.500026 5.250741 5.087365 2.531068 3.705850 4.934050 4.731892 3.712608 6.041849 5.578459 4.731398 0.000000 3.985545 1.755226 4.989282 5.095890 4.979079 4.626508 5.650445 4.336563 5.471846 5.379240 6.959230 5.104502 2.801213 7.450903 2.397752 2.389970 8.980399 1.389199 1.389297 5.565126 0.000000 5.474654 6.250670 4.636119 5.585110 2.091349 1.321840 1.363329 4.284508 6.043118 6.518495 6.923003 3.482649 4.120789 6.886376 4.645676 4.069445 8.086827 5.102440 4.574222 2.096759 5.060692 0.000000 5.421421 6.617872 2.072001 3.142398 4.856958 5.819199 5.878219 2.929635 1.096480 2.188917 2.161050 4.313250 3.237209 2.793436 4.393536 3.111149 4.220276 5.207744 4.174059 4.914417 5.101425 6.310052 0.000000 4.711004 8.040025 3.164683 2.044221 5.473085 6.485346 7.241271 3.155998 2.217329 1.090072 2.650951 4.243294 4.061955 4.167743 4.694861 4.870765 5.087309 5.861038 6.007849 6.033669 6.418555 7.411833 2.928766 0.000000 3.900565 6.377982 3.023649 2.080384 5.228845 5.994308 6.867897 2.774883 2.201767 1.095160 3.400665 4.210530 2.963363 4.670547 3.458476 3.630835 5.916343 4.394090 4.538066 5.849142 4.846744 6.881236 2.340513 1.785499 0.000000 6.262662 9.142825 2.659002 3.229568 5.010602 6.314186 6.318392 3.523849 2.135633 2.765551 1.096588 4.136279 4.835068 2.169054 5.944411 5.291566 2.785015 7.167623 6.630875 5.042515 7.447348 6.924849 3.053160 2.595620 3.771777 0.000000 6.850271 9.049874 3.353829 3.930175 6.171872 7.385789 7.337952 4.306507 2.133648 2.829119 1.097411 5.349888 5.241622 2.164055 6.323657 5.455338 2.790486 7.365249 6.628450 6.161087 7.483267 7.946748 2.493180 2.605655 3.459188 1.763467 0.000000 2.796105 6.774081 3.329610 2.629544 2.061304 2.517157 4.226704 2.163007 4.365475 4.007419 5.285929 1.086908 2.839975 6.051734 3.077660 3.993196 7.205928 4.321028 5.021275 3.352352 5.139525 3.769581 5.086025 4.613847 4.520400 4.937455 6.127076 0.000000 4.280206 7.852387 2.548800 2.597508 2.092117 3.257508 4.021265 2.134792 3.615116 3.685635 4.090025 1.090062 3.470024 4.698383 4.267101 4.352307 5.669192 5.570001 5.635117 2.805097 6.133941 4.146952 4.520519 4.128039 4.536488 3.570924 5.037342 1.780889 0.000000 7.686857 8.636311 3.314957 5.063114 5.837622 6.991344 6.240372 4.691249 2.779420 4.250986 2.155890 5.602563 5.338258 1.096899 6.669625 4.961014 2.163233 7.499042 6.012942 5.324632 7.201410 7.136066 2.572538 4.589442 4.746756 3.068107 2.503254 6.604366 5.434857 0.000000 7.157265 8.710536 2.592343 4.533430 4.580583 5.834519 4.986418 3.971829 2.766460 4.200324 2.150835 4.449915 4.921509 1.094128 6.294849 4.756899 2.163979 7.286211 5.991284 3.963499 7.141916 5.961967 3.098200 4.580772 4.967511 2.515383 3.060182 5.511576 4.109973 1.753672 0.000000 4.901479 4.867514 2.315591 3.836602 3.384315 3.919977 3.831207 2.682350 3.014894 3.838099 4.207780 3.612324 2.133738 4.286619 3.368151 1.081711 5.796387 3.854699 2.141294 3.326314 3.372017 4.107484 2.666959 4.879232 3.878044 4.802466 4.945625 4.352806 4.277625 4.062356 3.860557 0.000000 9.149619 10.960365 4.976831 6.172337 7.440742 8.742024 8.061261 6.233670 4.235058 5.310855 2.813518 6.942542 7.247171 2.180259 8.502634 7.194218 1.094684 9.519094 8.358066 6.991538 9.440150 9.004991 4.446497 5.113656 6.004293 3.140234 2.609968 7.881744 6.416395 2.528708 3.080186 6.390510 0.000000 8.709336 11.019124 4.525425 5.746600 6.494025 7.840452 7.125069 5.710056 4.229032 5.274360 2.813273 6.045564 6.944928 2.178150 8.211631 7.053788 1.094525 9.352373 8.341779 6.010574 9.394686 8.097699 4.773542 5.111505 6.185407 2.604225 3.156352 6.987010 5.334508 3.079016 2.525413 6.262187 1.766543 0.000000 9.506513 10.946696 5.003108 6.668929 7.009747 8.276801 7.182625 6.370968 4.724246 6.061397 3.500256 6.843051 7.344572 2.180873 8.702893 7.109787 1.093046 9.672865 8.251171 6.272005 9.458241 8.299056 4.902501 6.109489 6.804293 3.790928 3.792012 7.878221 6.322040 2.505683 2.509437 6.161182 1.767091 1.766625 0.000000 2.789187 2.859316 5.833273 5.084595 5.499219 5.001036 6.693957 4.737584 6.272398 5.656388 7.774059 5.282295 3.413933 8.582082 2.149981 3.854056 10.065429 1.080969 3.399941 6.478811 2.152184 5.814761 6.173637 6.532838 5.088447 8.040224 8.245425 4.882484 6.311862 8.529429 8.313537 4.935575 10.485614 10.311109 10.700379 0.000000 5.621365 2.871269 4.722330 5.706311 5.099282 4.998468 5.099412 4.684594 5.200516 5.695671 6.495692 5.530676 3.419951 6.564179 3.865672 2.155585 8.058652 3.399093 1.081839 5.148381 2.150431 4.975126 4.576119 6.769001 5.311103 7.180745 7.053342 5.956179 6.416880 6.096621 6.217447 2.479278 8.555104 8.640753 8.327575 4.293036 0.000000 6.094425 7.711263 2.752493 4.487898 2.135620 3.239060 2.150469 3.335029 4.065409 5.028455 4.370572 2.857386 4.086565 4.036236 5.280271 4.046949 5.038219 6.216686 5.194770 1.078210 6.166582 3.155121 4.526628 5.712769 5.740681 4.319885 5.461195 3.846584 2.799470 4.506199 3.010653 3.427909 6.025048 4.995657 5.229921 7.171680 5.547567 0.000000 6.034432 6.221478 5.646206 6.523160 3.131814 2.100090 2.154172 5.237126 7.026104 7.465363 7.957761 4.468496 4.870961 7.891322 5.200572 4.720901 9.101016 5.416153 4.948162 3.137785 5.289861 1.079141 7.218046 8.388125 7.744152 7.992095 8.967767 4.612597 5.173943 8.077879 6.963146 4.850073 10.022351 9.139098 9.266503 6.013046 5.248964 4.167927 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3090487 0.1621557 0.1492656 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= 1027 RedAO= T EigKep= 1.14D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.87D-07 NBFU= 1023 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= 1144 1144 1144 1144 1144 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24859573492 -1817.31593281349 -0.067337078572 -1817.31569354038 0.000239273104 -1817.31644026214 -0.000746721754 -1817.31646785660 -0.000027594463 -1817.31647596974 -0.000008113136 -1817.31647753506 -0.000001565325 -1817.31647759796 -0.000000062903 -1817.31647760875 -0.000000010784 -1817.31647760989 -0.000000001137 -1817.31647760981 0.000000000074 -1817.31647760970 0.000000000109 -1817.31647761 12 1.811073051713e+03 -8.618255563412e+03 2.818846347023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT39646.500S Thu Sep 16 11:01:30 2021 GINC-DEPAZ21 PAULAPLA 16-Sep-2021 0 Single Point propiconazole_RS CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3164776 RMSD=6.977e-09 Dipole=-0.5564213,-1.2977383,1.2533447 Quadrupole=0.3219768,3.1882997,-3.5102765,2.0593785,-5.2697426,-1.47663 PG=C01 [X(C15H17Cl2N3O2)] 0 1.5653821509 2.1889988862 1.865306742 0 4.6730724863 -0.2646298842 -1.7785548008 0 -1.559884268 -0.9029749803 0.5794487127 0 -0.7428828964 0.2514916117 2.3231469576 0 -1.5778006914 1.5483459575 -1.0073716701 0 -0.7310911323 2.3497270075 -1.7072222914 0 -1.9805375365 1.0901277614 -3.1142609156 0 -0.7691634595 0.2278739931 0.913681885 0 -1.3653213855 -1.9004213169 1.6071566996 0 -0.6454542958 -1.1152433339 2.7309692422 0 -2.7148035776 -2.4830709609 1.9967756359 0 -1.5184729994 1.4807200382 0.4397357794 0 0.6297478717 0.1117658572 0.2880187999 0 -3.4389773839 -3.1690689992 0.8350340909 0 1.7061653203 0.936688505 0.6389053063 0 0.8390748801 -0.8173282397 -0.7351025672 0 -4.7997810242 -3.7388794467 1.2431901041 0 2.9460024324 0.8220964689 0.0154687386 0 2.0641959365 -0.9484356963 -1.3780637945 0 -2.3049233906 0.8000312201 -1.867744684 0 3.1121009963 -0.1236846674 -0.9884147663 0 -1.0154299835 2.0407156638 -2.9605874672 0 -0.7130066625 -2.6863633949 1.2083475332 0 -1.1348301942 -1.2071532469 3.700670579 0 0.4053481913 -1.4104650577 2.8206020847 0 -3.3339870305 -1.6745980909 2.4035780687 0 -2.5532121239 -3.202885242 2.8092202792 0 -1.0108086333 2.3740185517 0.7942267636 0 -2.5257000109 1.4396560304 0.8545167535 0 -2.8046130912 -3.9722199968 0.4404231758 0 -3.5649116959 -2.4485044912 0.0213739367 0 0.0084460393 -1.4410575327 -1.0369567773 0 -4.6950631736 -4.4811972085 2.0408940408 0 -5.4622679689 -2.9490976811 1.611077553 0 -5.2972557208 -4.2242375662 0.39956909 0 3.7620773344 1.4694025123 0.3044500344 0 2.2011351419 -1.6716862472 -2.1708639031 0 -3.0270396796 0.0714067259 -1.5357940926 0 -0.515494243 2.5177939287 -3.7894450196