Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization propiconazole_RR CONF121 water EM64L-G16RevC.01 8-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 scrf=(smd,Solvent=Water) 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-2622246/Gau-27432.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622246/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF121/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF121 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 1.7313 1.7275 1.3921 1.4231 1.4041 1.4216 1.3355 1.4387 1.334 1.3064 1.3103 1.3464 1.533 1.5282 1.5228 1.5224 1.0923 1.091 1.0937 1.524 1.0937 1.0948 1.0897 1.0875 1.3935 1.3919 1.5205 1.0941 1.0938 1.3872 1.3842 1.0801 1.0904 1.0914 1.0914 1.3831 1.081 1.3834 1.0807 1.0779 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 108.4156 109.6176 122.1484 109.6982 127.8704 102.2758 101.8879 106.5044 109.8914 112.5998 108.6799 109.8238 109.2465 101.3998 112.8091 106.8531 114.4177 111.4072 109.5217 103.6245 109.2258 110.0147 113.4782 111.9261 108.4588 112.1431 108.5945 110.5561 109.3629 109.3683 106.6556 111.5389 108.9589 108.2413 109.0512 111.3523 107.5917 123.0369 119.7877 117.1636 112.2372 110.1257 109.3535 109.1455 109.6702 106.1231 122.0374 116.1124 121.8489 122.2164 119.5933 118.1889 111.402 111.2717 111.326 107.55 107.5655 107.5246 118.9931 120.2471 120.7598 118.8074 120.1583 121.0337 110.5565 123.1659 126.2542 119.1644 119.8852 120.9495 115.5731 121.4234 123.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24.9662 142.5113 -95.4619 -32.5903 90.2483 -149.3422 -5.5371 -123.8813 116.6623 -14.2097 -135.4532 105.6057 -175.2218 -0.8862 94.5493 -145.0107 -28.2865 -78.6904 41.7496 158.4739 0.9559 179.2942 174.8791 -6.7827 0.5686 -179.2506 -0.5557 -178.8307 -0.024 179.792 -57.2556 -177.6413 63.7834 58.9277 -61.4581 179.9667 178.7441 58.3584 -60.2169 -46.0888 135.198 -164.5889 16.698 76.3019 -102.4112 27.7929 146.132 -90.7094 -93.9325 24.4065 147.5651 141.166 -100.495 22.6636 167.647 46.6784 -70.0094 -77.113 161.9183 45.2305 48.7787 -72.19 171.1223 179.0123 57.1965 -59.0472 -60.4633 177.7209 61.4772 55.9962 -65.8196 177.9367 -0.8352 179.6027 177.9095 -1.6526 -179.9559 -0.401 1.2567 -179.1884 179.1864 -60.8046 59.1209 -58.4402 61.5688 -178.5057 57.4265 177.4355 -62.639 -178.7563 1.2002 0.8303 -179.2132 -0.0442 179.6834 -179.6051 0.1225 -179.8832 0.4593 0.1606 -179.4969 179.5028 -0.8422 -0.2224 179.4327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2174.7103528771 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= 2.23D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.92D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00358 0.00435 0.00478 0.00489 0.00868 0.01033 0.01518 0.01539 0.01847 0.02196 0.02250 0.02264 0.02284 0.02303 0.02309 0.02314 0.02653 0.02671 0.03343 0.03557 0.03653 0.03656 0.03780 0.04400 0.04552 0.04903 0.04918 0.04983 0.05322 0.05520 0.05566 0.05618 0.05992 0.07313 0.07674 0.08254 0.08324 0.09157 0.09504 0.09833 0.10649 0.11304 0.12176 0.12273 0.12960 0.15289 0.15629 0.15844 0.15973 0.16000 0.16000 0.16001 0.16003 0.16025 0.16093 0.19721 0.20689 0.21024 0.21951 0.22060 0.22438 0.22731 0.23366 0.24091 0.24747 0.25027 0.25047 0.26966 0.27200 0.29135 0.29562 0.29997 0.30256 0.30726 0.31808 0.32626 0.34332 0.34353 0.34380 0.34388 0.34486 0.34595 0.34644 0.34663 0.34744 0.34752 0.34830 0.35151 0.35696 0.35897 0.35905 0.36110 0.36252 0.36854 0.38502 0.39054 0.40479 0.41618 0.43581 0.45288 0.45974 0.47958 0.48398 0.49290 0.50837 0.53160 0.54154 0.58054 0.60639 0.64286 -5.71611149e-08 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 3.33838 3.32935 2.67245 2.74075 2.69167 2.72946 2.57584 2.74325 2.53994 2.49585 2.50743 2.57553 2.91300 2.90688 2.88201 2.88411 2.06185 2.05906 2.06526 2.89457 2.06931 2.06912 2.05910 2.05355 2.64677 2.64245 2.89103 2.07060 2.07173 2.63238 2.62682 2.04254 2.06710 2.06897 2.06899 2.62297 2.04345 2.62394 2.04486 2.03645 2.03864 1.89011 1.90605 2.13245 1.91067 2.23474 1.79087 1.79110 1.85611 1.91927 1.96290 1.89451 1.91632 1.91295 1.76432 1.95302 1.84913 2.00939 1.94876 1.92733 1.80786 1.88861 1.90660 1.98331 1.95098 1.92117 1.96579 1.88283 1.91249 1.91317 1.91753 1.86926 1.95435 1.89513 1.88879 1.88459 1.93774 1.90231 2.15668 2.08258 2.04385 1.95821 1.91435 1.90515 1.91013 1.91501 1.85830 2.13647 2.01776 2.12895 2.13467 2.07066 2.07778 1.94341 1.93666 1.93731 1.88221 1.88229 1.87937 2.07078 2.10170 2.11071 2.06836 2.10518 2.10963 1.92717 2.14287 2.21305 2.07521 2.08842 2.11956 2.00487 2.12474 2.15355 0.39648 2.44443 -1.70166 -0.58104 1.56637 -2.61536 -0.02436 -2.08870 2.10366 -0.32918 -2.43944 1.75219 -3.05174 -0.01254 1.63196 -2.57196 -0.50942 -1.38697 0.69229 2.75483 0.01456 -3.14124 3.04609 -0.10971 0.00683 -3.12794 -0.00960 -3.13627 0.00148 3.13612 -0.98983 -3.07529 1.12349 1.03407 -1.05138 -3.13579 3.12700 1.04154 -1.04286 -0.86863 2.28634 -2.93162 0.22335 1.27203 -1.85619 0.54011 2.58514 -1.51051 -1.56790 0.47713 2.66466 2.49968 -1.73848 0.44906 2.94219 0.82844 -1.20091 -1.33949 2.82994 0.80059 0.88696 -1.22680 3.02704 3.13773 1.01094 -1.01890 -1.04911 3.10729 1.07744 1.00048 -1.12631 3.12703 -0.01048 3.13294 3.11801 -0.02176 -3.13700 -0.00850 0.01711 -3.13757 3.13610 -1.05032 1.03879 -1.01789 1.07888 -3.11519 1.01518 3.11195 -1.08212 -3.12921 0.01267 0.01068 -3.13063 -0.00149 3.13484 -3.12994 0.00639 -3.13803 0.00605 0.00328 -3.13583 3.13357 -0.01052 -0.00274 3.13634 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00002 -0.00014 0.00005 -0.00011 -0.00009 0.00002 0.00006 0.00006 -0.00000 -0.00002 0.00000 -0.00000 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00006 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00007 0.00003 0.00013 -0.00003 -0.00009 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 0.00011 -0.00006 0.00008 0.00002 0.00000 0.00006 -0.00010 -0.00001 0.00004 -0.00005 0.00001 0.00011 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00005 0.00000 0.00010 -0.00003 -0.00008 0.00007 -0.00015 0.00010 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00007 0.00003 -0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00026 -0.00017 -0.00013 0.00010 -0.00000 0.00008 0.00033 0.00034 0.00021 -0.00023 -0.00017 -0.00025 -0.00013 -0.00009 -0.00035 -0.00023 -0.00017 -0.00040 -0.00028 -0.00023 0.00007 0.00003 0.00013 0.00009 0.00008 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00008 -0.00016 -0.00003 -0.00009 -0.00017 0.00001 -0.00005 -0.00013 -0.00014 -0.00011 -0.00002 0.00001 -0.00017 -0.00014 0.00008 0.00004 -0.00000 0.00011 0.00007 0.00003 0.00015 0.00011 0.00007 -0.00001 -0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00010 -0.00010 -0.00008 -0.00010 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00007 -0.00007 -0.00007 -0.00003 0.00004 -0.00006 0.00001 -0.00003 -0.00001 -0.00000 0.00002 -0.00010 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 0.00004 0.00005 -0.00002 -0.00002 0.00001 0.00009 -0.00002 0.00007 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00009 -0.00010 0.00013 0.00015 0.00006 0.00006 -0.00003 0.00008 0.00002 -0.00000 -0.00006 -0.00006 -0.00002 -0.00000 -0.00002 -0.00009 -0.00006 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00004 0.00004 0.00001 0.00001 0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00009 0.00004 0.00006 -0.00001 0.00004 0.00004 0.00005 -0.00005 -0.00009 0.00000 0.00004 0.00002 -0.00003 -0.00001 0.00007 -0.00002 -0.00002 0.00003 -0.00002 -0.00008 0.00001 0.00004 0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00008 0.00001 0.00005 -0.00004 0.00014 -0.00009 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00006 0.00001 -0.00003 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00008 0.00005 0.00004 -0.00002 0.00000 0.00001 -0.00004 0.00007 -0.00003 -0.00001 -0.00005 0.00006 -0.00002 0.00001 0.00001 -0.00002 -0.00007 -0.00001 0.00002 0.00010 0.00005 -0.00001 -0.00005 -0.00004 0.00001 -0.00001 0.00003 -0.00008 -0.00001 0.00004 -0.00005 -0.00012 -0.00004 -0.00013 -0.00021 0.00000 -0.00001 0.00007 0.00005 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00002 0.00000 0.00006 0.00011 0.00003 0.00009 0.00013 -0.00000 0.00006 0.00010 0.00004 -0.00008 0.00002 -0.00010 0.00010 -0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00012 0.00008 -0.00001 0.00012 0.00011 0.00001 -0.00000 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00008 -0.00009 0.00001 -0.00000 -0.00001 -0.00011 -0.00000 -0.00010 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00009 0.00011 -0.00002 0.00000 0.00004 -0.00008 0.00002 -0.00003 -0.00007 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00009 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00009 0.00002 -0.00006 0.00012 0.00004 -0.00003 0.00004 -0.00003 -0.00003 0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00000 0.00002 -0.00003 -0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00002 -0.00028 -0.00024 -0.00014 0.00013 0.00010 0.00013 0.00032 0.00029 0.00017 -0.00022 -0.00018 -0.00022 -0.00021 -0.00009 -0.00030 -0.00028 -0.00029 -0.00045 -0.00042 -0.00043 0.00007 0.00001 0.00020 0.00014 0.00008 0.00001 -0.00002 0.00004 -0.00004 0.00003 -0.00002 -0.00002 -0.00005 -0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00011 -0.00020 -0.00000 -0.00009 -0.00007 -0.00016 0.00007 0.00003 0.00004 0.00009 0.00005 0.00006 0.00013 0.00009 0.00010 -0.00002 -0.00003 -0.00000 -0.00002 -0.00002 0.00000 -0.00007 -0.00007 -0.00005 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00006 -0.00008 0.00003 0.00001 0.00009 0.00010 0.00000 0.00002 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00012 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00000 0.00001 3.33836 3.32935 2.67249 2.74067 2.69168 2.72943 2.57577 2.74327 2.53994 2.49585 2.50741 2.57551 2.91298 2.90679 2.88200 2.88412 2.06186 2.05906 2.06525 2.89454 2.06930 2.06912 2.05910 2.05355 2.64677 2.64245 2.89103 2.07060 2.07173 2.63237 2.62681 2.04254 2.06709 2.06896 2.06898 2.62296 2.04344 2.62393 2.04485 2.03645 2.03863 1.89014 1.90604 2.13249 1.91067 2.23472 1.79088 1.79110 1.85611 1.91928 1.96280 1.89454 1.91626 1.91307 1.76436 1.95299 1.84917 2.00936 1.94873 1.92734 1.80783 1.88860 1.90663 1.98329 1.95097 1.92120 1.96580 1.88282 1.91245 1.91317 1.91755 1.86926 1.95436 1.89510 1.88875 1.88462 1.93774 1.90233 2.15667 2.08261 2.04384 1.95821 1.91438 1.90515 1.91012 1.91500 1.85830 2.13648 2.01774 2.12897 2.13467 2.07065 2.07779 1.94341 1.93666 1.93731 1.88222 1.88230 1.87937 2.07075 2.10172 2.11071 2.06835 2.10519 2.10963 1.92716 2.14287 2.21305 2.07520 2.08840 2.11958 2.00485 2.12474 2.15357 0.39620 2.44419 -1.70180 -0.58091 1.56647 -2.61523 -0.02404 -2.08841 2.10383 -0.32940 -2.43962 1.75196 -3.05195 -0.01263 1.63166 -2.57224 -0.50971 -1.38742 0.69187 2.75440 0.01463 -3.14123 3.04629 -0.10957 0.00692 -3.12793 -0.00962 -3.13623 0.00144 3.13616 -0.98985 -3.07531 1.12344 1.03407 -1.05139 -3.13582 3.12700 1.04155 -1.04289 -0.86874 2.28615 -2.93162 0.22326 1.27196 -1.85635 0.54018 2.58517 -1.51047 -1.56781 0.47718 2.66473 2.49981 -1.73839 0.44916 2.94217 0.82841 -1.20091 -1.33950 2.82992 0.80060 0.88689 -1.22687 3.02699 3.13762 1.01083 -1.01902 -1.04922 3.10717 1.07732 1.00038 -1.12641 3.12692 -0.01054 3.13285 3.11804 -0.02175 -3.13692 -0.00840 0.01712 -3.13755 3.13596 -1.05046 1.03866 -1.01801 1.07876 -3.11531 1.01506 3.11183 -1.08224 -3.12924 0.01263 0.01066 -3.13065 -0.00150 3.13482 -3.12997 0.00636 -3.13801 0.00606 0.00330 -3.13581 3.13356 -0.01052 -0.00275 3.13635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001023 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.364072e-08 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 1.7666 1.7618 1.4142 1.4503 1.4244 1.4444 1.3631 1.4517 1.3441 1.3207 1.3269 1.3629 1.5415 1.5383 1.5251 1.5262 1.0911 1.0896 1.0929 1.5317 1.095 1.0949 1.0896 1.0867 1.4006 1.3983 1.5299 1.0957 1.0963 1.393 1.3901 1.0809 1.0939 1.0949 1.0949 1.388 1.0813 1.3885 1.0821 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 108.2951 109.2085 122.1807 109.4733 128.0414 102.6091 102.6223 106.3475 109.9658 112.4656 108.5476 109.7972 109.6037 101.0882 111.8998 105.9472 115.1298 111.6559 110.428 103.5827 108.2095 109.24 113.6355 111.7827 110.0751 112.6315 107.878 109.5774 109.6168 109.8662 107.1009 111.9759 108.5827 108.2194 107.9793 111.0245 108.9946 123.5689 119.323 117.1039 112.1973 109.6845 109.1571 109.4424 109.7218 106.4729 122.411 115.6092 121.9797 122.3076 118.64 119.0483 111.3494 110.9627 110.9997 107.8429 107.8475 107.6797 118.6467 120.4188 120.9345 118.5084 120.618 120.8729 110.4185 122.7776 126.7981 118.9007 119.6575 121.4417 114.8705 121.7389 123.3893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22.7167 140.0557 -97.4979 -33.2909 89.7466 -149.849 -1.3955 -119.6739 120.531 -18.8607 -139.7697 100.3928 -174.852 -0.7182 93.5046 -147.3626 -29.1875 -79.4676 39.6652 157.8403 0.8341 -179.98 174.5281 -6.286 0.3916 -179.2177 -0.5498 -179.6951 0.0847 179.6867 -56.7131 -176.201 64.3714 59.248 -60.2399 -179.6675 179.1638 59.676 -59.7517 -49.7688 130.9978 -167.9694 12.7971 72.8817 -106.3518 30.946 148.1175 -86.546 -89.834 27.3374 152.6739 143.2212 -99.6074 25.7291 168.5753 47.4662 -68.8069 -76.7471 162.1437 45.8706 50.8188 -70.2904 173.4365 179.779 57.9228 -58.3787 -60.1094 178.0344 61.7329 57.3235 -64.5326 179.1658 -0.6003 179.504 178.6489 -1.2468 -179.7371 -0.4871 0.9804 -179.7695 179.6851 -60.179 59.5184 -58.3207 61.8152 -178.4874 58.1657 178.3017 -62.0009 -179.2906 0.7257 0.6117 -179.372 -0.0854 179.6131 -179.3325 0.366 -179.7958 0.3467 0.1879 -179.6697 179.5405 -0.603 -0.1572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0477101865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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 5.323977 0.000000 2.947908 6.722287 0.000000 4.513340 6.632084 2.240551 0.000000 4.490239 8.138309 2.834652 2.833291 0.000000 4.611106 8.956212 3.142293 3.863610 1.335538 0.000000 6.533652 10.163307 4.405185 4.077800 2.173495 2.244579 0.000000 3.150625 6.048225 1.392148 1.404063 2.457576 3.305144 4.284317 0.000000 4.103673 7.196007 1.423052 2.315146 3.763175 4.096726 4.834766 2.283602 0.000000 5.059954 7.492026 2.280516 1.421612 3.477286 4.167414 4.224058 2.309259 1.522831 0.000000 4.226246 6.494322 2.454109 3.206049 5.109863 5.492014 6.335477 3.122115 1.522441 2.560009 0.000000 3.451750 6.720320 2.395957 2.387558 1.438723 2.428676 3.569147 1.533048 3.546149 3.420340 4.587770 0.000000 2.738393 4.520497 2.430738 2.400415 3.783152 4.628898 5.738034 1.528168 3.174254 3.368336 3.323018 2.496002 0.000000 5.689088 7.579757 3.787537 4.252579 6.270535 6.590624 7.140977 4.492430 2.527706 3.236550 1.523960 5.940199 4.768685 0.000000 1.731275 3.975234 2.983719 3.704650 4.556493 5.137812 6.642424 2.568877 3.896480 4.496923 3.796271 3.234331 1.393516 5.281985 0.000000 4.000870 3.977709 3.591999 2.722995 4.664969 5.706941 6.446075 2.527078 3.976366 3.777202 3.896248 3.425098 1.391912 5.130736 2.377043 0.000000 6.312582 7.359013 4.973730 5.411903 7.590359 7.950934 8.606811 5.572610 3.883843 4.584444 2.527495 7.078044 5.480868 1.520504 5.789088 5.653891 0.000000 2.652493 2.688046 4.315767 4.813465 5.864813 6.489730 7.964392 3.847381 5.064927 5.627525 4.650728 4.484249 2.430292 6.017689 1.387202 2.761840 6.210189 0.000000 4.496111 2.698013 4.762854 4.096320 5.947231 6.951628 7.795967 3.818814 5.130007 5.065001 4.738975 4.622262 2.430598 5.889647 2.767028 1.384217 6.090416 2.407170 0.000000 5.739524 8.953973 3.700653 3.015168 1.334022 2.182735 1.310314 3.241690 4.248023 3.517216 5.657942 2.491175 4.608838 6.613839 5.602758 5.219084 8.000398 6.870123 6.553512 0.000000 3.948471 1.727471 5.037958 4.953983 6.445558 7.274612 8.458498 4.320804 5.572976 5.848236 5.050630 5.043850 2.793082 6.279698 2.386853 2.382264 6.340580 1.383058 1.383363 7.265751 0.000000 5.879275 10.089899 4.048426 4.420880 2.057264 1.306421 1.346413 4.227729 4.687745 4.509943 6.183136 3.445523 5.666227 7.077737 6.326077 6.618894 8.528499 7.687470 7.930093 2.063153 8.386602 0.000000 4.645415 8.186266 2.029635 3.197354 4.076039 4.092226 4.794690 3.156467 1.092276 2.174007 2.149948 4.173748 4.176788 2.682883 4.764740 5.058054 4.127554 5.964341 6.206435 4.499392 6.580281 4.508344 0.000000 5.808087 7.540134 3.205863 2.057364 4.491470 5.244399 5.099752 3.134508 2.198442 1.091012 2.662401 4.345131 3.865451 2.939191 5.030219 3.936651 4.143556 5.989838 5.096719 4.391640 6.001911 5.518228 2.820945 0.000000 5.719816 8.510771 2.811683 2.069170 3.276963 3.832277 3.457503 2.945731 2.181521 1.093699 3.447010 3.668310 4.238970 3.922295 5.353541 4.708709 5.367748 6.563628 6.042888 3.014671 6.841121 3.867548 2.363850 1.772595 0.000000 3.658361 6.319730 2.607598 3.937273 5.436488 5.649011 6.828503 3.473589 2.139118 3.461714 1.093678 4.827942 3.485093 2.150299 3.541017 4.265167 2.770390 4.325612 4.948598 6.185845 4.956147 6.473038 2.545987 3.721996 4.284702 0.000000 4.232162 5.600885 2.810047 2.985390 5.266911 5.872227 6.651758 2.988163 2.164903 2.721133 1.094771 4.517172 2.781531 2.151182 3.365906 3.036475 2.735937 4.032386 3.764700 5.793146 4.189778 6.628644 3.058948 2.631734 3.772035 1.755279 0.000000 4.115419 6.521045 3.324137 2.643691 2.067843 3.243005 3.941277 2.151317 4.331289 3.924445 5.260799 1.089667 2.703175 6.592743 3.556288 3.234642 7.660005 4.601582 4.350166 2.715236 4.919346 4.091123 5.064955 4.697195 4.195982 5.588151 4.994097 0.000000 2.801278 6.606541 2.709425 3.338828 2.057217 2.547075 4.203652 2.178763 4.066417 4.272875 4.985222 1.087518 2.752088 6.420630 2.997897 3.866954 7.478137 4.212021 4.873346 3.308984 5.002499 3.768595 4.614701 5.222061 4.559004 4.989932 4.963278 1.756810 0.000000 6.360591 7.984184 4.129876 4.053347 6.269804 6.710301 6.913522 4.630046 2.756104 2.920970 2.160278 6.047530 5.033076 1.094062 5.787201 5.205846 2.144778 6.554481 6.046162 6.395011 6.655765 7.048689 2.951520 2.323277 3.509278 3.059306 2.525097 6.597502 6.687934 0.000000 5.977706 8.459723 4.006295 4.810228 6.437283 6.545911 7.125488 4.961662 2.758535 3.648240 2.150262 6.292854 5.439117 1.093789 5.867633 5.986719 2.151263 6.705066 6.816100 6.784854 7.126406 6.942958 2.461975 3.533821 4.097393 2.484133 3.053240 7.064225 6.712871 1.748708 0.000000 4.876569 4.818058 3.868783 2.346083 4.600255 5.764546 6.115449 2.712260 4.032570 3.426834 4.112712 3.569652 2.142190 5.169000 3.362925 1.080116 5.796749 3.841793 2.120196 4.876514 3.352986 6.500868 5.101048 3.431998 4.279581 4.717252 3.267561 3.244793 4.261403 5.015259 6.048269 0.000000 7.366200 8.327511 5.890600 6.239567 8.427826 8.753671 9.260192 6.524104 4.691829 5.277955 3.479953 8.018779 6.519836 2.170470 6.874706 6.640151 1.090409 7.290295 7.074327 8.738408 7.373363 9.225123 4.780621 4.726937 5.942713 3.765340 3.747243 8.603277 8.464003 2.487221 2.488781 6.691156 0.000000 6.378424 6.642175 5.198642 5.306798 7.724715 8.247555 8.855534 5.536534 4.207301 4.689672 2.800114 7.068816 5.219617 2.169626 5.577030 5.141919 1.091431 5.826643 5.414736 8.113829 5.737479 8.877412 4.689040 4.126163 5.587864 3.151722 2.559774 7.513305 7.507022 2.505717 3.067220 5.260563 1.760096 0.000000 5.984646 7.194142 5.098561 5.908615 7.863222 8.115416 9.028178 5.815567 4.209710 5.179858 2.787877 7.279066 5.607100 2.170309 5.650232 5.927947 1.091442 5.982647 6.256675 8.429685 6.266641 8.797485 4.399235 4.918744 5.982574 2.583872 3.077241 7.926309 7.525802 3.063355 2.521105 6.253685 1.760278 1.760644 0.000000 2.764426 2.837554 4.997472 5.784414 6.590264 7.065968 8.721619 4.713345 5.798189 6.526679 5.318146 5.243543 3.405407 6.649384 2.145580 3.842787 6.730340 1.080963 3.388630 7.687612 2.147224 8.315298 6.601827 6.927022 7.441108 4.800122 4.812287 5.429793 4.789143 7.300847 7.255684 4.922755 7.800141 6.407053 6.339818 0.000000 5.576714 2.859019 5.672129 4.695640 6.716941 7.805804 8.442319 4.668843 5.896630 5.643645 5.453492 5.449585 3.403765 6.440536 3.847719 2.141781 6.532050 3.390191 1.080749 7.174600 2.150176 8.707880 6.985307 5.506244 6.605595 5.772066 4.407911 5.043949 5.796870 6.470912 7.435988 2.437465 7.437107 5.727496 6.794456 4.287134 0.000000 6.196421 8.753776 4.149535 2.838604 2.124770 3.209218 2.132871 3.404616 4.547612 3.517358 5.835014 2.819121 4.606218 6.742921 5.758935 4.927254 8.067203 6.921913 6.234391 1.077864 7.111665 3.119664 4.962186 4.194863 3.106643 6.486701 5.800195 2.676143 3.785025 6.395685 7.052738 4.398303 8.789038 8.055140 8.592441 7.827088 6.715795 0.000000 6.517409 11.005058 4.792362 5.399714 3.096237 2.083159 2.135037 5.167176 5.363543 5.327241 6.844989 4.432545 6.598468 7.642391 7.156993 7.616211 9.105638 8.526611 8.917394 3.104684 9.308189 1.078640 4.992402 6.320675 4.616006 7.061058 7.405219 5.125289 4.619653 7.653156 7.365721 7.532383 9.747416 9.553477 9.328588 9.083188 9.724805 4.131919 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3331162 0.1617420 0.1335049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.381232 0.000000 3.054707 6.783892 0.000000 4.597411 6.683729 2.272159 0.000000 4.503847 8.220266 2.864886 2.866567 0.000000 4.628761 9.051778 3.167851 3.912407 1.363076 0.000000 6.578462 10.267355 4.449163 4.132584 2.193520 2.261857 0.000000 3.204947 6.099650 1.414199 1.424368 2.481597 3.341133 4.331765 0.000000 4.286495 7.295966 1.450345 2.333830 3.780841 4.108519 4.846551 2.321889 0.000000 5.195965 7.614142 2.297869 1.444369 3.448187 4.136514 4.187122 2.338539 1.525094 0.000000 4.452187 6.587195 2.466581 3.190840 5.127446 5.512258 6.347853 3.140110 1.526206 2.575295 0.000000 3.446152 6.789832 2.421757 2.408706 1.451665 2.464349 3.603080 1.541493 3.576950 3.417817 4.613578 0.000000 2.781183 4.562162 2.455351 2.424712 3.818050 4.674761 5.797060 1.538254 3.235128 3.438028 3.368685 2.516658 0.000000 5.932999 7.667168 3.820568 4.245549 6.298533 6.623283 7.159532 4.523436 2.544538 3.262817 1.531740 5.975141 4.819434 0.000000 1.766596 4.012096 3.039738 3.745678 4.579752 5.175029 6.693500 2.590472 4.013230 4.598197 3.932041 3.237487 1.400610 5.423562 0.000000 4.048858 4.015546 3.594651 2.723132 4.725090 5.774976 6.524998 2.535419 3.984372 3.820863 3.860151 3.478634 1.398326 5.088861 2.387810 0.000000 6.558691 7.430461 5.000494 5.401140 7.621618 7.988480 8.633125 5.597353 3.905817 4.626117 2.541130 7.112215 5.520413 1.529866 5.926252 5.592076 0.000000 2.681158 2.719245 4.368131 4.853607 5.899720 6.538396 8.024861 3.873163 5.177551 5.736989 4.783898 4.502650 2.443105 6.158048 1.392994 2.776296 6.349825 0.000000 4.544491 2.730015 4.776607 4.104029 6.011993 7.026904 7.879861 3.835231 5.156108 5.126234 4.727359 4.678849 2.442394 5.864807 2.780393 1.390052 6.039638 2.421835 0.000000 5.775664 9.047833 3.746157 3.061520 1.344079 2.210439 1.326875 3.282066 4.268872 3.489590 5.674600 2.513682 4.660201 6.636728 5.642724 5.293587 8.028688 6.919672 6.630878 0.000000 3.983214 1.761816 5.066644 4.974328 6.492624 7.334755 8.527743 4.337915 5.640747 5.934968 5.112111 5.078658 2.800399 6.339105 2.391836 2.388037 6.387845 1.388015 1.388532 7.325710 0.000000 5.921137 10.200432 4.088323 4.483135 2.094836 1.320745 1.362912 4.279900 4.699302 4.476089 6.201716 3.493367 5.728784 7.105179 6.381882 6.700786 8.563304 7.753310 8.018810 2.099639 8.461680 0.000000 4.806968 8.274675 2.040470 3.227879 4.084642 4.083853 4.801229 3.186448 1.091083 2.178190 2.163836 4.193085 4.223361 2.729459 4.861809 5.062305 4.173665 6.060341 6.225627 4.518233 6.635729 4.502881 0.000000 5.988808 7.717827 3.233627 2.063261 4.455326 5.205436 5.028588 3.175611 2.201274 1.089607 2.695858 4.350356 3.969104 2.965077 5.177566 4.010309 4.203023 6.154577 5.197353 4.338824 6.141385 5.460518 2.820261 0.000000 5.777558 8.598666 2.786365 2.078687 3.159165 3.709889 3.346178 2.922634 2.181132 1.092887 3.475753 3.587357 4.259138 3.998491 5.392502 4.730311 5.457023 6.617741 6.081873 2.908492 6.888931 3.748799 2.376622 1.788616 0.000000 3.902880 6.407463 2.603228 3.923154 5.457536 5.669925 6.844312 3.484166 2.134129 3.468725 1.095031 4.856133 3.518790 2.161378 3.677551 4.222980 2.784134 4.460499 4.929601 6.206857 5.011568 6.492881 2.538640 3.751960 4.290912 0.000000 4.419451 5.694506 2.792131 2.927800 5.250358 5.865159 6.637050 2.966118 2.155940 2.728107 1.094932 4.506134 2.798458 2.164480 3.479334 2.969408 2.766073 4.155955 3.737251 5.777613 4.246230 6.623040 3.062057 2.682322 3.785383 1.761563 0.000000 4.100544 6.595128 3.341128 2.634665 2.074311 3.283200 3.966649 2.144860 4.345445 3.904273 5.268032 1.089631 2.718163 6.601649 3.550311 3.298488 7.669520 4.615074 4.418041 2.721402 4.957694 4.139472 5.071152 4.682368 4.102349 5.604384 4.965129 0.000000 2.755825 6.674617 2.730924 3.358198 2.067529 2.579613 4.233616 2.181528 4.103720 4.273910 5.025330 1.086693 2.763685 6.470955 2.986311 3.917285 7.527757 4.220961 4.930436 3.327560 5.035240 3.812672 4.635047 5.237185 4.475691 5.035050 4.967386 1.771721 0.000000 6.581344 8.063431 4.164772 4.039151 6.286926 6.736136 6.923784 4.655866 2.774139 2.949101 2.162750 6.070286 5.078228 1.095714 5.913219 5.161053 2.158013 6.679661 6.017340 6.406552 6.706958 7.070297 3.011201 2.339736 3.610742 3.066144 2.525319 6.588499 6.724093 0.000000 6.232866 8.551150 4.044532 4.814313 6.472803 6.582608 7.146258 5.001033 2.769755 3.660719 2.156447 6.336824 5.495445 1.096313 6.014190 5.955282 2.162026 6.849065 6.799832 6.813192 7.189771 6.971231 2.504749 3.529894 4.162168 2.495667 3.064210 7.082908 6.773636 1.756060 0.000000 4.916226 4.865040 3.835395 2.305619 4.657555 5.824383 6.190111 2.698444 3.973710 3.412522 3.992756 3.623912 2.138324 5.034743 3.368292 1.080866 5.644555 3.857143 2.135309 4.951613 3.366209 6.574042 5.047671 3.429309 4.269042 4.602211 3.110105 3.322704 4.312999 4.875476 5.928472 0.000000 7.621521 8.394308 5.926668 6.231246 8.463207 8.797408 9.288608 6.554360 4.718066 5.320126 3.496133 8.056567 6.562537 2.180707 7.015022 6.577559 1.093861 7.431602 7.019087 8.768135 7.418866 9.264366 4.838614 4.775808 6.047246 3.785209 3.776027 8.612071 8.518588 2.501371 2.504964 6.535095 0.000000 6.588352 6.692849 5.208850 5.278762 7.739002 8.271109 8.872549 5.540829 4.223502 4.734421 2.804592 7.082178 5.236735 2.176618 5.686476 5.057189 1.094851 5.941615 5.339178 8.129017 5.763359 8.902607 4.728995 4.206011 5.677094 3.152556 2.581632 7.502079 7.532831 2.518340 3.077441 5.088907 1.768940 0.000000 6.237761 7.273270 5.114576 5.899092 7.894858 8.149121 9.052483 5.837465 4.222941 5.213332 2.800000 7.315612 5.645016 2.177090 5.791379 5.870108 1.094861 6.130695 6.211455 8.458893 6.319810 8.827601 4.424706 4.974682 6.048704 2.596102 3.113229 7.944635 7.579235 3.074726 2.524574 6.111641 1.769000 1.767910 0.000000 2.783629 2.862188 5.061392 5.830454 6.617728 7.108219 8.775588 4.742041 5.933415 6.647527 5.490660 5.253189 3.419245 6.837951 2.152923 3.857633 6.928803 1.081346 3.403017 7.729316 2.153837 8.375327 6.721801 7.107645 7.501415 4.984897 4.972527 5.431591 4.787008 7.468284 7.450505 4.938482 8.003290 6.577596 6.554820 0.000000 5.626345 2.879255 5.679968 4.699986 6.796240 7.893823 8.540760 4.688385 5.901335 5.694567 5.403871 5.521202 3.419540 6.364623 3.862478 2.152985 6.418022 3.403224 1.082091 7.267690 2.154282 8.809419 6.985921 5.589679 6.649103 5.716279 4.343566 5.134044 5.869886 6.392060 7.370773 2.466030 7.312706 5.586033 6.688628 4.298855 0.000000 6.228791 8.844147 4.191632 2.878405 2.129830 3.236455 2.152887 3.439656 4.566524 3.498083 5.844156 2.834204 4.655096 6.754690 5.792918 5.004916 8.083966 6.965981 6.313040 1.077643 7.168954 3.156360 4.983220 4.147192 3.029641 6.500183 5.777873 2.670830 3.796239 6.395206 7.069364 4.486985 8.804675 8.060235 8.611816 7.861412 6.814228 0.000000 6.563477 11.114463 4.830329 5.460790 3.135209 2.099340 2.153981 5.218885 5.371282 5.290038 6.861697 4.482046 6.659666 7.668799 7.215289 7.693113 9.139641 8.594081 9.001976 3.141245 9.382068 1.078800 4.982377 6.255127 4.503389 7.079207 7.399249 5.176829 4.668772 7.675131 7.393044 7.597292 9.787191 9.578288 9.356478 9.147140 9.820369 4.169398 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3265288 0.1590009 0.1304617 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= 616 615 615 615 616 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 2150.3868559647 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 -0.0470163073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.8739783111 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 -0.0475373053 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.3581834617 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 -0.0475841062 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.4133075547 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 -0.0475006733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.2264172661 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 -0.0474382129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.5980613625 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 -0.0474628412 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.5864291448 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 -0.0474762098 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.2193806877 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 -0.0474732842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.8622572529 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 -0.0474644285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.8021835042 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 -0.0474625940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2153.8143643352 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 -0.0474632052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.41D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.43D-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= 616 615 615 615 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72766440996 -1816.94626026331 -0.218595853354 -1817.23332965943 -0.287069396117 -1817.24754871583 -0.014219056395 -1817.25845519914 -0.010906483316 -1817.25881269109 -0.000357491949 -1817.25885289133 -0.000040200242 -1817.25885565463 -0.000002763293 -1817.25885592825 -0.000000273627 -1817.25885595287 -0.000000024613 -1817.25885595601 -0.000000003140 -1817.25885595646 -0.000000000450 -1817.25885595635 0.000000000106 -1817.25885595634 0.000000000007 -1817.25885595635 -0.000000000009 -1817.25885596 15 1.812065972447e+03 -8.625790499135e+03 2.821796986655e+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. -1.20650079e+00 1.01751563e+00 -1.34539337e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0.000262677 0.003421957 0.015941243 0.000044450 -0.015412313 -0.001647059 -0.000858798 0.003737315 0.015154535 0.006707504 0.001071703 -0.014066849 0.002844276 -0.010288381 -0.007754248 -0.002193649 -0.003279204 0.018687390 0.000309113 0.014345981 -0.004909322 0.010779670 -0.009019778 0.000328457 -0.011953447 0.004220857 -0.003663148 -0.009944127 0.008600769 -0.004141883 -0.000384858 -0.003277129 0.000224932 0.006131602 -0.006025724 0.001463162 0.000395030 -0.000466837 -0.000952226 -0.001493544 0.002256973 -0.000950793 0.000157698 -0.002617524 -0.005985505 0.000273419 0.001833054 -0.004702943 -0.002735674 -0.002167959 -0.000443385 -0.000165734 -0.003578324 0.003698757 0.000167611 -0.000598296 -0.005026880 0.003419419 -0.005507969 -0.015240763 0.000002659 0.007875579 0.001137412 -0.002527396 0.015720541 0.010132343 0.000920345 -0.000205815 0.000451820 0.000239142 -0.001409718 0.000284697 0.001865624 0.000138105 0.001075643 0.000491780 0.000233298 0.001417193 0.001642666 0.000484318 -0.000297551 -0.001466702 0.000057334 -0.001740690 -0.001494898 0.000037033 0.000422823 0.000917222 0.000632900 -0.001107050 -0.000449955 0.001151681 0.001445290 -0.000348021 0.001969880 0.000336883 -0.002210719 0.000832332 -0.000806740 0.001229313 -0.001423843 -0.001505469 0.000005335 -0.000981974 0.002233097 0.000019067 -0.000342628 0.000404575 0.000020016 -0.001019707 -0.000715129 -0.000548217 -0.001304828 0.000393313 -0.000069897 0.000306343 0.000424070 0.018687390 0.005312110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26361670529 -1817.26362215523 -0.000005449942 -1817.26362212584 0.000000029386 -1817.26362223063 -0.000000104787 -1817.26362223314 -0.000000002512 -1817.26362223394 -0.000000000794 -1817.26362223394 -0.000000000001 -1817.26362223406 -0.000000000126 -1817.26362223404 0.000000000026 -1817.26362223 9 1.811337995218e+03 -8.583558631527e+03 2.801183370880e+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) PT111291.300S Wed Sep 8 16:02:51 2021 -1.10825783e+00 1.18406338e+00 -1.36767060e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2636222 2.898E-9 1.17E-5 9.8962025,-15.1592861,5.2630836,-9.033214,-0.9575496,-1.5885868 C01 [X(C15H17Cl2N3O2)] -0.9458115 -0.8331684 -1.7064687 -0.000003624 0.000003503 0.000009706 -0.000003704 -0.000014404 0.000010455 -0.000041730 -0.000009388 -0.000002409 -0.000003991 -0.000012561 -0.000001089 -0.000003206 0.000025752 0.000024718 -0.000009543 -0.000002796 -0.000048259 -0.000000247 -0.000014723 0.000001978 0.000035782 -0.000025195 -0.000006657 0.000031477 -0.000004612 0.000002598 -0.000000844 0.000004902 -0.000001088 -0.000005714 0.000004657 0.000002527 -0.000002509 -0.000000389 -0.000003483 -0.000016181 0.000040536 0.000003125 0.000010693 0.000004796 0.000000394 -0.000004424 0.000001791 -0.000010253 -0.000006414 -0.000012675 0.000005653 -0.000003243 -0.000003106 -0.000004742 -0.000004635 -0.000014930 0.000028438 0.000001197 -0.000013127 0.000008701 0.000001960 0.000002500 0.000019244 -0.000001580 0.000031251 0.000004394 0.000018049 -0.000002462 -0.000016118 -0.000003000 0.000008759 -0.000007712 0.000000744 -0.000005794 -0.000003000 0.000000620 -0.000004107 -0.000007245 -0.000001028 0.000004620 -0.000001490 0.000004451 -0.000002301 -0.000001118 0.000001486 -0.000004171 0.000002191 0.000006328 0.000005413 -0.000000491 0.000000977 -0.000000069 -0.000005792 -0.000000056 0.000002146 -0.000006886 0.000003771 -0.000001729 0.000002634 0.000002012 0.000001675 -0.000001937 -0.000000566 0.000001911 -0.000000004 -0.000000847 0.000003816 -0.000001998 -0.000003090 0.000004731 0.000005107 -0.000002027 -0.000005231 0.000009689 0.000002292 -0.000002065 -0.000002089 0.000000365 0.000003076 -0.000007693 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-CIBELES2-305 PAULAPLA Optimization propiconazole_RR CONF121 water 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_RR CONF121 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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_RR/water/CONF121/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 1.7666 1.7618 1.4142 1.4503 1.4244 1.4444 1.3631 1.4517 1.3441 1.3207 1.3269 1.3629 1.5415 1.5383 1.5251 1.5262 1.0911 1.0896 1.0929 1.5317 1.095 1.0949 1.0896 1.0867 1.4006 1.3983 1.5299 1.0957 1.0963 1.393 1.3901 1.0809 1.0939 1.0949 1.0949 1.388 1.0813 1.3885 1.0821 1.0776 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 108.2951 109.2085 122.1807 109.4733 128.0414 102.6091 102.6223 106.3475 109.9658 112.4656 108.5476 109.7972 109.6037 101.0882 111.8998 105.9472 115.1298 111.6559 110.428 103.5827 108.2095 109.24 113.6355 111.7827 110.0751 112.6315 107.878 109.5774 109.6168 109.8662 107.1009 111.9759 108.5827 108.2194 107.9793 111.0245 108.9946 123.5689 119.323 117.1039 112.1973 109.6845 109.1571 109.4424 109.7218 106.4729 122.411 115.6092 121.9797 122.3076 118.64 119.0483 111.3494 110.9627 110.9997 107.8429 107.8475 107.6797 118.6467 120.4188 120.9345 118.5084 120.618 120.8729 110.4185 122.7776 126.7981 118.9007 119.6575 121.4417 114.8705 121.7389 123.3893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22.7167 140.0557 -97.4979 -33.2909 89.7466 -149.849 -1.3955 -119.6739 120.531 -18.8607 -139.7697 100.3928 -174.852 -0.7182 93.5046 -147.3626 -29.1875 -79.4676 39.6652 157.8403 0.8341 -179.98 174.5281 -6.286 0.3916 -179.2177 -0.5498 -179.6951 0.0847 179.6867 -56.7131 -176.201 64.3714 59.248 -60.2399 -179.6675 179.1638 59.676 -59.7517 -49.7688 130.9978 -167.9694 12.7971 72.8817 -106.3518 30.946 148.1175 -86.546 -89.834 27.3374 152.6739 143.2212 -99.6074 25.7291 168.5753 47.4662 -68.8069 -76.7471 162.1437 45.8706 50.8188 -70.2904 173.4365 179.779 57.9228 -58.3787 -60.1094 178.0344 61.7329 57.3235 -64.5326 179.1658 -0.6003 179.504 178.6489 -1.2468 -179.7371 -0.4871 0.9804 -179.7695 179.6851 -60.179 59.5184 -58.3207 61.8152 -178.4874 58.1657 178.3017 -62.0009 -179.2906 0.7257 0.6117 -179.372 -0.0854 179.6131 -179.3325 0.366 -179.7958 0.3467 0.1879 -179.6697 179.5405 -0.603 -0.1572 179.6993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00204 0.00279 0.00378 0.00400 0.00507 0.00695 0.00898 0.01148 0.01298 0.01703 0.01757 0.02046 0.02370 0.02396 0.02483 0.02720 0.02984 0.03408 0.03582 0.03651 0.03681 0.03811 0.03892 0.03942 0.04201 0.04414 0.04483 0.04532 0.05146 0.05214 0.05582 0.05856 0.06286 0.06698 0.07011 0.07242 0.07289 0.08438 0.09170 0.09251 0.09540 0.09961 0.10762 0.11129 0.11243 0.11751 0.11899 0.11999 0.12018 0.12211 0.12302 0.13713 0.13898 0.14920 0.15372 0.15585 0.15753 0.17678 0.17979 0.18281 0.19357 0.20118 0.20677 0.21797 0.22166 0.22435 0.22473 0.23763 0.24115 0.25164 0.25242 0.25547 0.26100 0.27485 0.28421 0.28926 0.29516 0.30109 0.30919 0.32046 0.32228 0.32691 0.32832 0.33024 0.33202 0.33328 0.33578 0.33995 0.34170 0.34464 0.34602 0.34774 0.35259 0.36142 0.36352 0.36502 0.36986 0.37144 0.37548 0.38066 0.38516 0.39812 0.41836 0.42745 0.45180 0.46471 0.48741 0.50249 0.52123 0.54854 Angle between quadratic step and forces= 72.80 degrees. 1 2 0.00036642 0.00000011 0.00000006 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 3.33838 3.32935 2.67245 2.74075 2.69167 2.72946 2.57584 2.74325 2.53994 2.49585 2.50743 2.57553 2.91300 2.90688 2.88201 2.88411 2.06185 2.05906 2.06526 2.89457 2.06931 2.06912 2.05910 2.05355 2.64677 2.64245 2.89103 2.07060 2.07173 2.63238 2.62682 2.04254 2.06710 2.06897 2.06899 2.62297 2.04345 2.62394 2.04486 2.03645 2.03864 1.89011 1.90605 2.13245 1.91067 2.23474 1.79087 1.79110 1.85611 1.91927 1.96290 1.89451 1.91632 1.91295 1.76432 1.95302 1.84913 2.00939 1.94876 1.92733 1.80786 1.88861 1.90660 1.98331 1.95098 1.92117 1.96579 1.88283 1.91249 1.91317 1.91753 1.86926 1.95435 1.89513 1.88879 1.88459 1.93774 1.90231 2.15668 2.08258 2.04385 1.95821 1.91435 1.90515 1.91013 1.91501 1.85830 2.13647 2.01776 2.12895 2.13467 2.07066 2.07778 1.94341 1.93666 1.93731 1.88221 1.88229 1.87937 2.07078 2.10170 2.11071 2.06836 2.10518 2.10963 1.92717 2.14287 2.21305 2.07521 2.08842 2.11956 2.00487 2.12474 2.15355 0.39648 2.44443 -1.70166 -0.58104 1.56637 -2.61536 -0.02436 -2.08870 2.10366 -0.32918 -2.43944 1.75219 -3.05174 -0.01254 1.63196 -2.57196 -0.50942 -1.38697 0.69229 2.75483 0.01456 -3.14124 3.04609 -0.10971 0.00683 -3.12794 -0.00960 -3.13627 0.00148 3.13612 -0.98983 -3.07529 1.12349 1.03407 -1.05138 -3.13579 3.12700 1.04154 -1.04286 -0.86863 2.28634 -2.93162 0.22335 1.27203 -1.85619 0.54011 2.58514 -1.51051 -1.56790 0.47713 2.66466 2.49968 -1.73848 0.44906 2.94219 0.82844 -1.20091 -1.33949 2.82994 0.80059 0.88696 -1.22680 3.02704 3.13773 1.01094 -1.01890 -1.04911 3.10729 1.07744 1.00048 -1.12631 3.12703 -0.01048 3.13294 3.11801 -0.02176 -3.13700 -0.00850 0.01711 -3.13757 3.13610 -1.05032 1.03879 -1.01789 1.07888 -3.11519 1.01518 3.11195 -1.08212 -3.12921 0.01267 0.01068 -3.13063 -0.00149 3.13484 -3.12994 0.00639 -3.13803 0.00605 0.00328 -3.13583 3.13357 -0.01052 -0.00274 3.13634 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00008 0.00011 -0.00012 -0.00001 -0.00001 -0.00012 0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00014 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00004 0.00001 0.00003 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00005 -0.00019 -0.00003 -0.00004 0.00021 0.00009 -0.00007 0.00008 -0.00003 -0.00006 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00004 0.00001 0.00003 -0.00001 -0.00005 0.00000 0.00003 -0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00010 -0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00007 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00006 -0.00002 -0.00000 0.00002 -0.00039 -0.00040 -0.00023 0.00025 0.00024 0.00025 0.00036 0.00032 0.00011 -0.00018 -0.00012 -0.00014 -0.00039 -0.00005 -0.00048 -0.00052 -0.00061 -0.00089 -0.00093 -0.00102 0.00001 0.00002 0.00039 0.00039 0.00007 -0.00003 0.00003 0.00002 -0.00006 0.00004 0.00004 0.00009 0.00010 0.00005 0.00010 0.00012 0.00011 0.00016 0.00017 -0.00022 -0.00039 -0.00008 -0.00025 -0.00014 -0.00032 -0.00002 -0.00008 -0.00006 0.00001 -0.00004 -0.00002 0.00009 0.00004 0.00005 0.00003 0.00002 0.00006 0.00008 0.00007 0.00011 -0.00002 -0.00004 0.00000 -0.00023 -0.00022 -0.00023 -0.00022 -0.00021 -0.00022 -0.00021 -0.00020 -0.00021 -0.00014 -0.00015 0.00003 0.00002 0.00016 0.00020 -0.00001 0.00004 -0.00026 -0.00026 -0.00025 -0.00024 -0.00024 -0.00023 -0.00026 -0.00026 -0.00026 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 -0.00005 -0.00009 0.00001 -0.00000 0.00004 0.00002 -0.00000 0.00001 0.00003 0.00004 0.00004 0.00008 0.00011 -0.00012 -0.00001 -0.00001 -0.00012 0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00014 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00004 0.00001 0.00003 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00005 -0.00019 -0.00003 -0.00004 0.00021 0.00009 -0.00007 0.00008 -0.00003 -0.00006 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00004 0.00001 0.00003 -0.00001 -0.00005 0.00000 0.00003 -0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00010 -0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00007 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00006 -0.00002 -0.00000 0.00002 -0.00039 -0.00040 -0.00023 0.00025 0.00024 0.00025 0.00036 0.00032 0.00011 -0.00018 -0.00012 -0.00014 -0.00039 -0.00005 -0.00048 -0.00052 -0.00061 -0.00089 -0.00093 -0.00102 0.00001 0.00002 0.00039 0.00039 0.00007 -0.00003 0.00003 0.00002 -0.00006 0.00004 0.00004 0.00009 0.00010 0.00005 0.00010 0.00012 0.00011 0.00016 0.00017 -0.00022 -0.00039 -0.00008 -0.00025 -0.00014 -0.00032 -0.00002 -0.00008 -0.00006 0.00001 -0.00004 -0.00002 0.00009 0.00004 0.00005 0.00003 0.00002 0.00006 0.00008 0.00007 0.00011 -0.00002 -0.00004 0.00000 -0.00023 -0.00022 -0.00023 -0.00022 -0.00021 -0.00022 -0.00021 -0.00020 -0.00021 -0.00014 -0.00015 0.00003 0.00002 0.00016 0.00020 -0.00001 0.00004 -0.00026 -0.00026 -0.00025 -0.00024 -0.00024 -0.00023 -0.00026 -0.00026 -0.00026 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 -0.00005 -0.00009 0.00001 -0.00000 0.00004 0.00002 -0.00000 0.00001 0.00003 0.00004 3.33843 3.32943 2.67255 2.74063 2.69166 2.72945 2.57572 2.74328 2.53992 2.49584 2.50740 2.57549 2.91299 2.90674 2.88199 2.88412 2.06187 2.05906 2.06525 2.89453 2.06930 2.06914 2.05911 2.05355 2.64679 2.64246 2.89105 2.07060 2.07173 2.63239 2.62682 2.04255 2.06709 2.06896 2.06899 2.62297 2.04343 2.62391 2.04485 2.03645 2.03864 1.89015 1.90606 2.13249 1.91067 2.23475 1.79089 1.79109 1.85612 1.91931 1.96270 1.89448 1.91628 1.91315 1.76441 1.95295 1.84921 2.00936 1.94871 1.92733 1.80783 1.88860 1.90663 1.98328 1.95101 1.92118 1.96582 1.88282 1.91244 1.91318 1.91756 1.86925 1.95437 1.89509 1.88877 1.88457 1.93784 1.90226 2.15668 2.08262 2.04381 1.95821 1.91438 1.90515 1.91011 1.91500 1.85830 2.13648 2.01771 2.12900 2.13468 2.07064 2.07780 1.94341 1.93666 1.93731 1.88222 1.88229 1.87937 2.07071 2.10175 2.11073 2.06834 2.10519 2.10964 1.92717 2.14289 2.21303 2.07519 2.08838 2.11961 2.00485 2.12474 2.15357 0.39609 2.44404 -1.70189 -0.58078 1.56661 -2.61511 -0.02399 -2.08838 2.10377 -0.32936 -2.43957 1.75205 -3.05214 -0.01259 1.63149 -2.57248 -0.51003 -1.38786 0.69136 2.75381 0.01457 -3.14122 3.04647 -0.10932 0.00691 -3.12797 -0.00957 -3.13625 0.00141 3.13616 -0.98979 -3.07520 1.12360 1.03412 -1.05128 -3.13567 3.12711 1.04170 -1.04269 -0.86885 2.28595 -2.93170 0.22310 1.27188 -1.85651 0.54009 2.58506 -1.51057 -1.56789 0.47709 2.66464 2.49977 -1.73844 0.44911 2.94223 0.82846 -1.20085 -1.33941 2.83001 0.80070 0.88693 -1.22684 3.02704 3.13751 1.01072 -1.01913 -1.04932 3.10708 1.07722 1.00027 -1.12651 3.12682 -0.01062 3.13278 3.11804 -0.02174 -3.13685 -0.00830 0.01710 -3.13753 3.13583 -1.05058 1.03854 -1.01813 1.07864 -3.11542 1.01492 3.11169 -1.08238 -3.12923 0.01262 0.01066 -3.13067 -0.00150 3.13480 -3.13000 0.00630 -3.13802 0.00605 0.00331 -3.13580 3.13357 -0.01052 -0.00271 3.13639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001773 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.393056e-08 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 1.7666 1.7618 1.4142 1.4503 1.4244 1.4444 1.3631 1.4517 1.3441 1.3207 1.3269 1.3629 1.5415 1.5383 1.5251 1.5262 1.0911 1.0896 1.0929 1.5317 1.095 1.0949 1.0896 1.0867 1.4006 1.3983 1.5299 1.0957 1.0963 1.393 1.3901 1.0809 1.0939 1.0949 1.0949 1.388 1.0813 1.3885 1.0821 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 108.2951 109.2085 122.1807 109.4733 128.0414 102.6091 102.6223 106.3475 109.9658 112.4656 108.5476 109.7972 109.6037 101.0882 111.8998 105.9472 115.1298 111.6559 110.428 103.5827 108.2095 109.24 113.6355 111.7827 110.0751 112.6315 107.878 109.5774 109.6168 109.8662 107.1009 111.9759 108.5827 108.2194 107.9793 111.0245 108.9946 123.5689 119.323 117.1039 112.1973 109.6845 109.1571 109.4424 109.7218 106.4729 122.411 115.6092 121.9797 122.3076 118.64 119.0483 111.3494 110.9627 110.9997 107.8429 107.8475 107.6797 118.6467 120.4188 120.9345 118.5084 120.618 120.8729 110.4185 122.7776 126.7981 118.9007 119.6575 121.4417 114.8705 121.7389 123.3893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22.7167 140.0557 -97.4979 -33.2909 89.7466 -149.849 -1.3955 -119.6739 120.531 -18.8607 -139.7697 100.3928 -174.852 -0.7182 93.5046 -147.3626 -29.1875 -79.4676 39.6652 157.8403 0.8341 -179.98 174.5281 -6.286 0.3916 -179.2177 -0.5498 -179.6951 0.0847 179.6867 -56.7131 -176.201 64.3714 59.248 -60.2399 -179.6675 179.1638 59.676 -59.7517 -49.7688 130.9978 -167.9694 12.7971 72.8817 -106.3518 30.946 148.1175 -86.546 -89.834 27.3374 152.6739 143.2212 -99.6074 25.7291 168.5753 47.4662 -68.8069 -76.7471 162.1437 45.8706 50.8188 -70.2904 173.4365 179.779 57.9228 -58.3787 -60.1094 178.0344 61.7329 57.3235 -64.5326 179.1658 -0.6003 179.504 178.6489 -1.2468 -179.7371 -0.4871 0.9804 -179.7695 179.6851 -60.179 59.5184 -58.3207 61.8152 -178.4874 58.1657 178.3017 -62.0009 -179.2906 0.7257 0.6117 -179.372 -0.0854 179.6131 -179.3325 0.366 -179.7958 0.3467 0.1879 -179.6697 179.5405 -0.603 -0.1572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2153.8143643352 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 -0.0474632052 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381232 0.000000 3.054707 6.783892 0.000000 4.597411 6.683729 2.272159 0.000000 4.503847 8.220266 2.864886 2.866567 0.000000 4.628761 9.051778 3.167851 3.912407 1.363076 0.000000 6.578462 10.267355 4.449163 4.132584 2.193520 2.261857 0.000000 3.204947 6.099650 1.414199 1.424368 2.481597 3.341133 4.331765 0.000000 4.286495 7.295966 1.450345 2.333830 3.780841 4.108519 4.846551 2.321889 0.000000 5.195965 7.614142 2.297869 1.444369 3.448187 4.136514 4.187122 2.338539 1.525094 0.000000 4.452187 6.587195 2.466581 3.190840 5.127446 5.512258 6.347853 3.140110 1.526206 2.575295 0.000000 3.446152 6.789832 2.421757 2.408706 1.451665 2.464349 3.603080 1.541493 3.576950 3.417817 4.613578 0.000000 2.781183 4.562162 2.455351 2.424712 3.818050 4.674761 5.797060 1.538254 3.235128 3.438028 3.368685 2.516658 0.000000 5.932999 7.667168 3.820568 4.245549 6.298533 6.623283 7.159532 4.523436 2.544538 3.262817 1.531740 5.975141 4.819434 0.000000 1.766596 4.012096 3.039738 3.745678 4.579752 5.175029 6.693500 2.590472 4.013230 4.598197 3.932041 3.237487 1.400610 5.423562 0.000000 4.048858 4.015546 3.594651 2.723132 4.725090 5.774976 6.524998 2.535419 3.984372 3.820863 3.860151 3.478634 1.398326 5.088861 2.387810 0.000000 6.558691 7.430461 5.000494 5.401140 7.621618 7.988480 8.633125 5.597353 3.905817 4.626117 2.541130 7.112215 5.520413 1.529866 5.926252 5.592076 0.000000 2.681158 2.719245 4.368131 4.853607 5.899720 6.538396 8.024861 3.873163 5.177551 5.736989 4.783898 4.502650 2.443105 6.158048 1.392994 2.776296 6.349825 0.000000 4.544491 2.730015 4.776607 4.104029 6.011993 7.026904 7.879861 3.835231 5.156108 5.126234 4.727359 4.678849 2.442394 5.864807 2.780393 1.390052 6.039638 2.421835 0.000000 5.775664 9.047833 3.746157 3.061520 1.344079 2.210439 1.326875 3.282066 4.268872 3.489590 5.674600 2.513682 4.660201 6.636728 5.642724 5.293587 8.028688 6.919672 6.630878 0.000000 3.983214 1.761816 5.066644 4.974328 6.492624 7.334755 8.527743 4.337915 5.640747 5.934968 5.112111 5.078658 2.800399 6.339105 2.391836 2.388037 6.387845 1.388015 1.388532 7.325710 0.000000 5.921137 10.200432 4.088323 4.483135 2.094836 1.320745 1.362912 4.279900 4.699302 4.476089 6.201716 3.493367 5.728784 7.105179 6.381882 6.700786 8.563304 7.753310 8.018810 2.099639 8.461680 0.000000 4.806968 8.274675 2.040470 3.227879 4.084642 4.083853 4.801229 3.186448 1.091083 2.178190 2.163836 4.193085 4.223361 2.729459 4.861809 5.062305 4.173665 6.060341 6.225627 4.518233 6.635729 4.502881 0.000000 5.988808 7.717827 3.233627 2.063261 4.455326 5.205436 5.028588 3.175611 2.201274 1.089607 2.695858 4.350356 3.969104 2.965077 5.177566 4.010309 4.203023 6.154577 5.197353 4.338824 6.141385 5.460518 2.820261 0.000000 5.777558 8.598666 2.786365 2.078687 3.159165 3.709889 3.346178 2.922634 2.181132 1.092887 3.475753 3.587357 4.259138 3.998491 5.392502 4.730311 5.457023 6.617741 6.081873 2.908492 6.888931 3.748799 2.376622 1.788616 0.000000 3.902880 6.407463 2.603228 3.923154 5.457536 5.669925 6.844312 3.484166 2.134129 3.468725 1.095031 4.856133 3.518790 2.161378 3.677551 4.222980 2.784134 4.460499 4.929601 6.206857 5.011568 6.492881 2.538640 3.751960 4.290912 0.000000 4.419451 5.694506 2.792131 2.927800 5.250358 5.865159 6.637050 2.966118 2.155940 2.728107 1.094932 4.506134 2.798458 2.164480 3.479334 2.969408 2.766073 4.155955 3.737251 5.777613 4.246230 6.623040 3.062057 2.682322 3.785383 1.761563 0.000000 4.100544 6.595128 3.341128 2.634665 2.074311 3.283200 3.966649 2.144860 4.345445 3.904273 5.268032 1.089631 2.718163 6.601649 3.550311 3.298488 7.669520 4.615074 4.418041 2.721402 4.957694 4.139472 5.071152 4.682368 4.102349 5.604384 4.965129 0.000000 2.755825 6.674617 2.730924 3.358198 2.067529 2.579613 4.233616 2.181528 4.103720 4.273910 5.025330 1.086693 2.763685 6.470955 2.986311 3.917285 7.527757 4.220961 4.930436 3.327560 5.035240 3.812672 4.635047 5.237185 4.475691 5.035050 4.967386 1.771721 0.000000 6.581344 8.063431 4.164772 4.039151 6.286926 6.736136 6.923784 4.655866 2.774139 2.949101 2.162750 6.070286 5.078228 1.095714 5.913219 5.161053 2.158013 6.679661 6.017340 6.406552 6.706958 7.070297 3.011201 2.339736 3.610742 3.066144 2.525319 6.588499 6.724093 0.000000 6.232866 8.551150 4.044532 4.814313 6.472803 6.582608 7.146258 5.001033 2.769755 3.660719 2.156447 6.336824 5.495445 1.096313 6.014190 5.955282 2.162026 6.849065 6.799832 6.813192 7.189771 6.971231 2.504749 3.529894 4.162168 2.495667 3.064210 7.082908 6.773636 1.756060 0.000000 4.916226 4.865040 3.835395 2.305619 4.657555 5.824383 6.190111 2.698444 3.973710 3.412522 3.992756 3.623912 2.138324 5.034743 3.368292 1.080866 5.644555 3.857143 2.135309 4.951613 3.366209 6.574042 5.047671 3.429309 4.269042 4.602211 3.110105 3.322704 4.312999 4.875476 5.928472 0.000000 7.621521 8.394308 5.926668 6.231246 8.463207 8.797408 9.288608 6.554360 4.718066 5.320126 3.496133 8.056567 6.562537 2.180707 7.015022 6.577559 1.093861 7.431602 7.019087 8.768135 7.418866 9.264366 4.838614 4.775808 6.047246 3.785209 3.776027 8.612071 8.518588 2.501371 2.504964 6.535095 0.000000 6.588352 6.692849 5.208850 5.278762 7.739002 8.271109 8.872549 5.540829 4.223502 4.734421 2.804592 7.082178 5.236735 2.176618 5.686476 5.057189 1.094851 5.941615 5.339178 8.129017 5.763359 8.902607 4.728995 4.206011 5.677094 3.152556 2.581632 7.502079 7.532831 2.518340 3.077441 5.088907 1.768940 0.000000 6.237761 7.273270 5.114576 5.899092 7.894858 8.149121 9.052483 5.837465 4.222941 5.213332 2.800000 7.315612 5.645016 2.177090 5.791379 5.870108 1.094861 6.130695 6.211455 8.458893 6.319810 8.827601 4.424706 4.974682 6.048704 2.596102 3.113229 7.944635 7.579235 3.074726 2.524574 6.111641 1.769000 1.767910 0.000000 2.783629 2.862188 5.061392 5.830454 6.617728 7.108219 8.775588 4.742041 5.933415 6.647527 5.490660 5.253189 3.419245 6.837951 2.152923 3.857633 6.928803 1.081346 3.403017 7.729316 2.153837 8.375327 6.721801 7.107645 7.501415 4.984897 4.972527 5.431591 4.787008 7.468284 7.450505 4.938482 8.003290 6.577596 6.554820 0.000000 5.626345 2.879255 5.679968 4.699986 6.796240 7.893823 8.540760 4.688385 5.901335 5.694567 5.403871 5.521202 3.419540 6.364623 3.862478 2.152985 6.418022 3.403224 1.082091 7.267690 2.154282 8.809419 6.985921 5.589679 6.649103 5.716279 4.343566 5.134044 5.869886 6.392060 7.370773 2.466030 7.312706 5.586033 6.688628 4.298855 0.000000 6.228791 8.844147 4.191632 2.878405 2.129830 3.236455 2.152887 3.439656 4.566524 3.498083 5.844156 2.834204 4.655096 6.754690 5.792918 5.004916 8.083966 6.965981 6.313040 1.077643 7.168954 3.156360 4.983220 4.147192 3.029641 6.500183 5.777873 2.670830 3.796239 6.395206 7.069364 4.486985 8.804675 8.060235 8.611816 7.861412 6.814228 0.000000 6.563477 11.114463 4.830329 5.460790 3.135209 2.099340 2.153981 5.218885 5.371282 5.290038 6.861697 4.482046 6.659666 7.668799 7.215289 7.693113 9.139641 8.594081 9.001976 3.141245 9.382068 1.078800 4.982377 6.255127 4.503389 7.079207 7.399249 5.176829 4.668772 7.675131 7.393044 7.597292 9.787191 9.578288 9.356478 9.147140 9.820369 4.169398 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3265288 0.1590009 0.1304617 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= 2.41D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.43D-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= 616 615 615 615 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26362223396 -1817.26362223 1 1.811337995280e+03 -8.583558632284e+03 2.801183371575e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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. 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= 2.53D+02 6.64D+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= 4.16D+01 7.63D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.11D-01 4.26D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.86D-03 2.84D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.73D-06 2.72D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.73D-08 1.25D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.66D-11 3.67D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.09D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.053 18.893 246.151 13.035 -21.453 319.773 385.004 22.512 250.569 13.924 -27.080 353.279 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105718.800S Wed Sep 8 17:16:29 2021 -1.10825741e+00 1.18406325e+00 -1.36767014e+00 3.77053265e+02 1.88929981e+01 2.46150712e+02 1.30349711e+01 -2.14528496e+01 3.19772936e+02 -6.5082 -3.9811 0.0001 0.0018 0.0024 10.2003 24.0795 31.6786 33.7095 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 24.0601 31.6366 33.6551 51.4676 67.8755 78.6345 92.3830 94.9804 127.6204 143.4940 155.1999 167.9331 173.9739 201.6807 248.3753 254.8201 262.7525 295.8381 328.2024 331.2704 371.3952 384.4625 401.5498 436.2852 461.8398 462.7187 505.6439 517.2041 573.7797 642.3835 669.0466 678.2265 689.1794 715.5747 739.9449 746.1893 777.2915 792.2704 813.8583 839.1754 863.5144 877.4967 884.2537 886.5987 906.1604 910.2910 912.4339 922.6127 966.6649 982.3273 991.8802 1008.5219 1021.8298 1026.8458 1055.9103 1067.5165 1071.0727 1085.0085 1117.7185 1125.6923 1129.0692 1160.4963 1164.3471 1187.8012 1208.2825 1227.9951 1237.1375 1244.1977 1263.6923 1285.0832 1289.0401 1300.0418 1307.1302 1326.6333 1333.3829 1352.2388 1376.3887 1383.5870 1391.1055 1398.5037 1403.7903 1406.2578 1411.7000 1458.7624 1468.1278 1480.1993 1480.8730 1483.0503 1492.5412 1495.7202 1511.0893 1537.7832 1591.3805 1618.5705 3011.7942 3015.2618 3028.2226 3038.0780 3052.0065 3067.0654 3077.7981 3081.1798 3091.3967 3108.7721 3122.1419 3172.3097 3205.6194 3216.0157 3222.0046 3262.7532 3280.3652 6.1269 6.1880 7.5156 4.2606 3.3015 3.5619 4.8741 2.3794 2.4974 6.8657 4.5291 6.4462 6.3316 16.6107 5.7793 1.1258 7.8245 7.3985 5.0975 3.3896 5.9262 2.1802 10.5298 3.0432 3.3358 3.2486 7.6716 5.5643 4.3822 4.4311 4.5942 4.9651 3.7773 5.6413 1.7804 3.8589 1.7864 6.5849 6.0956 1.5434 1.9859 2.3738 1.4494 1.4878 1.4213 7.1919 1.6609 1.9686 4.9758 1.4614 2.2999 4.1938 3.2344 3.9103 2.6148 3.5250 4.2267 1.8998 2.8342 2.0875 1.9689 2.1741 1.5132 2.6801 2.2464 2.5366 1.6158 1.7159 1.3304 1.9771 1.6336 1.3135 5.5294 1.5010 1.8481 1.4529 1.3200 1.5218 1.7969 1.5683 1.2801 2.2090 1.6255 1.2875 1.0629 1.0598 1.0477 2.5993 2.4264 1.0950 1.0948 3.4893 7.7161 6.4562 1.0555 1.0395 1.0595 1.1000 1.0640 1.1021 1.1029 1.1017 1.0897 1.0620 1.1052 1.1059 1.0909 1.0935 1.0936 1.0952 1.0986 0.0021 0.0036 0.0050 0.0066 0.0090 0.0130 0.0245 0.0126 0.0240 0.0833 0.0643 0.1071 0.1129 0.3981 0.2101 0.0431 0.3183 0.3815 0.3235 0.2192 0.4816 0.1899 1.0003 0.3413 0.4192 0.4098 1.1557 0.8770 0.8500 1.0773 1.2116 1.3456 1.0570 1.7019 0.5743 1.2660 0.6359 2.4353 2.3788 0.6404 0.8725 1.0769 0.6677 0.6890 0.6876 3.5112 0.8147 0.9873 2.7395 0.8309 1.3332 2.5132 1.9898 2.4292 1.7177 2.3668 2.8569 1.3177 2.0862 1.5585 1.4788 1.7251 1.2087 2.2278 1.9323 2.2537 1.4570 1.5650 1.2517 1.9238 1.5993 1.3079 5.5663 1.5564 1.9359 1.5652 1.4734 1.7165 2.0487 1.8072 1.4862 2.5739 1.9086 1.6142 1.3498 1.3681 1.3536 3.3684 3.1847 1.4433 1.4729 4.8616 11.5131 9.9654 5.6410 5.5682 5.7246 5.9821 5.8391 6.1081 6.1557 6.1624 6.1357 6.0470 6.3476 6.5569 6.6050 6.6633 6.6888 6.8692 6.9654 1.1818 1.2944 0.6137 2.0043 1.3054 1.7078 0.1395 3.7174 0.6619 1.3458 0.9633 0.1164 1.1943 1.6605 3.3627 0.0120 3.1712 4.0307 1.6953 1.3174 0.5542 4.4092 10.3720 5.8348 9.9206 8.6915 59.5565 10.8155 10.0435 8.0653 45.8055 30.1450 23.6616 6.3701 0.4836 14.5558 17.2125 105.6351 32.6522 51.1473 4.4121 56.7495 32.0487 26.1424 9.2880 7.4512 5.6027 25.2291 76.7861 9.6129 58.9384 104.8994 51.9483 114.1940 10.8855 121.5319 19.5577 14.6176 72.1649 94.5644 19.5412 54.7040 8.8925 139.8316 32.8167 92.3178 43.3821 125.3730 8.2474 16.6791 40.4541 7.3761 7.4754 12.3303 11.6638 1.2038 2.9909 5.2264 10.9837 3.1574 5.8080 40.1024 29.5757 30.1814 1.8493 5.0468 9.0124 25.6727 94.5715 16.9442 7.3130 114.9463 54.4941 109.0047 62.3632 26.4714 65.9471 11.1297 55.2814 9.5078 127.2136 73.5857 87.2586 10.0459 31.7980 0.2657 0.0191 3.6138 1.6416 1.7106 5.2508 0.07 -0.02 -0.04 0.00 0.18 0.08 0.05 -0.02 -0.08 0.03 -0.05 -0.07 0.04 -0.02 0.01 -0.02 -0.12 0.05 0.06 0.06 0.15 0.04 -0.03 -0.07 -0.05 -0.02 -0.08 -0.08 0.02 -0.10 -0.09 -0.09 -0.03 0.04 -0.03 -0.07 0.03 -0.03 -0.04 -0.18 -0.08 -0.01 0.05 0.01 -0.02 0.02 -0.01 -0.03 -0.22 -0.16 0.03 0.04 0.06 0.02 0.01 0.04 0.01 0.09 0.08 0.08 0.02 0.09 0.03 -0.00 -0.07 0.13 -0.05 0.03 -0.10 -0.19 -0.01 -0.09 -0.08 0.13 -0.14 -0.05 -0.13 -0.02 -0.09 -0.12 -0.01 0.08 -0.01 -0.09 0.00 -0.06 -0.10 -0.22 -0.04 -0.02 -0.18 -0.04 -0.03 0.01 -0.04 -0.04 -0.29 -0.15 0.04 -0.22 -0.19 0.04 -0.19 -0.20 0.04 0.04 0.10 0.03 -0.01 0.05 0.02 0.13 0.17 0.06 -0.03 -0.12 0.18 -0.05 -0.11 0.02 -0.01 0.18 -0.03 -0.03 -0.03 0.09 0.04 -0.04 0.09 0.05 0.01 0.01 0.12 0.18 -0.03 -0.00 -0.00 -0.17 0.02 -0.04 0.08 -0.03 -0.03 0.08 0.05 -0.05 0.11 -0.06 -0.05 -0.01 0.05 -0.02 0.11 0.02 -0.06 0.04 -0.08 -0.05 -0.03 -0.01 -0.05 0.02 0.05 -0.02 0.03 -0.12 -0.09 -0.17 -0.02 0.01 -0.00 0.04 0.04 0.00 -0.02 -0.09 -0.07 0.01 0.06 -0.01 0.09 0.16 -0.14 -0.08 -0.01 0.12 0.10 -0.05 0.08 0.05 -0.07 0.18 -0.12 -0.04 -0.03 -0.01 -0.08 -0.05 0.02 -0.08 0.16 0.12 0.02 0.16 0.00 -0.07 -0.00 -0.16 -0.01 0.02 0.08 -0.03 0.04 -0.14 -0.09 -0.18 -0.04 -0.13 -0.24 -0.21 -0.08 -0.21 -0.05 0.03 -0.01 0.07 0.07 -0.00 -0.09 -0.23 -0.05 0.13 0.27 -0.21 -0.05 0.27 0.09 0.05 -0.03 -0.09 0.06 -0.00 0.02 0.05 0.00 0.02 0.00 -0.05 -0.03 0.06 -0.07 -0.07 -0.01 -0.12 -0.14 0.04 0.01 0.03 -0.01 0.01 0.03 -0.02 0.04 0.02 -0.05 -0.06 0.07 -0.00 -0.01 0.03 0.03 0.02 0.02 -0.13 -0.05 0.11 -0.00 0.13 0.03 0.07 -0.10 -0.03 -0.17 -0.12 0.16 0.00 0.12 0.00 0.08 -0.11 -0.06 -0.04 -0.08 -0.07 0.04 -0.01 -0.04 0.05 -0.11 -0.13 -0.02 0.04 0.02 -0.08 0.03 0.03 -0.02 0.10 0.01 -0.03 -0.11 0.07 -0.04 -0.07 0.06 -0.05 -0.03 0.06 0.01 0.03 0.06 -0.16 0.01 0.10 -0.13 -0.03 0.10 0.10 -0.18 -0.05 -0.23 -0.11 0.19 -0.17 -0.14 0.17 -0.14 -0.18 0.17 -0.03 0.20 0.02 0.11 -0.21 -0.10 -0.09 -0.07 -0.06 0.09 -0.14 -0.17 -0.04 0.04 0.01 -0.03 0.07 -0.01 -0.01 -0.05 -0.04 -0.01 -0.10 -0.04 0.02 -0.00 0.02 0.01 0.14 0.03 -0.01 0.14 0.01 -0.00 -0.08 -0.02 0.00 -0.06 -0.06 -0.05 -0.07 -0.08 0.03 -0.03 0.00 0.03 -0.06 0.02 -0.00 -0.08 -0.02 0.07 -0.03 0.00 -0.02 -0.01 -0.01 0.01 -0.13 -0.04 0.13 0.03 0.23 -0.03 0.03 -0.00 0.01 -0.10 -0.04 0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.01 0.21 0.02 0.04 -0.07 -0.10 -0.11 -0.09 -0.08 -0.05 -0.03 -0.13 0.08 -0.02 0.03 -0.02 -0.01 0.04 0.05 -0.10 0.04 0.04 -0.03 0.05 -0.08 -0.03 -0.06 0.20 -0.08 -0.10 0.02 -0.19 -0.06 0.16 0.02 0.22 -0.02 0.07 0.36 0.29 0.04 0.31 -0.04 0.09 0.01 0.02 -0.14 -0.05 0.01 -0.08 0.01 -0.02 0.33 0.02 -0.01 0.06 0.01 -0.02 0.02 0.03 -0.01 -0.07 0.01 -0.03 0.04 0.01 -0.00 0.00 -0.05 -0.02 -0.08 -0.04 -0.02 0.17 0.03 -0.01 -0.02 -0.02 0.02 -0.06 0.07 0.06 -0.03 0.08 0.03 -0.05 0.02 -0.00 -0.02 -0.08 -0.01 -0.03 -0.02 0.08 -0.04 0.11 -0.01 0.02 0.00 -0.00 -0.10 -0.03 0.05 -0.04 -0.17 -0.01 0.04 0.02 -0.00 -0.10 -0.02 -0.00 0.15 -0.01 -0.01 -0.02 0.00 -0.03 0.03 0.01 0.01 -0.09 0.11 0.14 0.02 0.10 0.05 -0.10 0.11 -0.06 -0.09 -0.02 0.08 0.00 -0.06 0.01 0.02 -0.11 -0.01 -0.06 -0.11 0.30 -0.01 0.21 -0.09 -0.07 0.29 -0.00 -0.15 -0.05 0.09 -0.03 -0.06 0.23 0.01 -0.37 -0.20 -0.10 -0.29 -0.02 0.09 0.03 -0.00 -0.15 -0.04 0.01 0.24 -0.02 -0.04 -0.00 0.03 -0.05 -0.03 0.04 0.00 0.02 -0.05 0.01 0.02 0.03 0.00 -0.05 0.03 0.01 0.01 0.01 0.09 -0.20 -0.03 -0.03 0.15 -0.04 0.00 -0.01 0.05 -0.00 0.01 -0.00 -0.05 -0.01 -0.02 0.01 0.02 0.04 0.01 -0.01 0.08 0.00 -0.02 0.04 -0.00 0.00 -0.16 -0.02 -0.02 0.03 0.02 -0.00 0.03 0.03 0.03 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.01 -0.06 0.21 0.01 0.00 0.00 -0.01 0.06 -0.11 -0.06 0.02 0.02 -0.04 -0.11 -0.04 -0.02 -0.05 0.04 -0.06 0.11 0.14 0.10 -0.06 -0.06 0.15 -0.02 -0.05 0.11 0.06 0.02 0.11 -0.18 -0.11 -0.25 0.13 0.08 -0.32 0.04 0.00 0.05 0.01 0.01 -0.19 -0.12 -0.06 0.18 0.22 0.18 0.10 -0.04 -0.02 -0.01 0.04 0.02 0.00 -0.13 0.40 0.04 0.11 -0.23 -0.11 0.00 0.04 0.01 0.03 -0.07 -0.04 0.11 -0.06 -0.00 0.05 -0.05 -0.00 -0.06 -0.09 -0.02 -0.09 0.03 -0.00 -0.11 0.14 0.01 0.02 -0.02 0.00 0.11 -0.06 0.01 0.05 -0.04 -0.02 0.11 -0.08 0.07 -0.06 -0.07 -0.03 0.00 0.08 0.03 0.00 -0.08 -0.07 0.01 0.05 0.02 -0.01 0.18 0.06 -0.05 -0.18 -0.04 0.01 0.02 0.00 -0.01 0.19 0.05 -0.07 -0.02 -0.01 0.01 0.07 0.01 -0.12 0.16 0.01 0.13 -0.06 -0.02 0.02 -0.04 0.00 0.05 -0.03 -0.06 0.21 -0.02 0.12 0.05 -0.15 0.17 -0.08 -0.03 -0.04 -0.09 -0.07 -0.04 -0.08 -0.14 -0.12 0.03 0.03 -0.15 -0.01 0.24 0.08 -0.16 -0.18 -0.16 -0.08 -0.32 0.05 0.04 -0.12 0.01 0.01 -0.04 -0.02 -0.01 0.25 0.07 -0.06 -0.08 -0.02 -0.14 0.28 0.03 -0.01 -0.01 0.01 0.01 -0.02 -0.03 0.03 0.02 -0.03 0.04 -0.10 -0.02 0.00 -0.03 0.04 0.04 -0.03 0.02 -0.03 0.04 -0.02 0.01 -0.03 0.01 -0.03 0.01 -0.08 -0.10 -0.01 -0.11 -0.03 0.00 -0.04 0.00 -0.03 0.08 0.01 0.01 0.02 0.03 0.02 0.16 0.00 -0.01 0.01 0.01 0.06 0.03 0.01 0.04 -0.03 0.00 -0.01 -0.00 0.01 0.07 0.02 -0.04 0.02 0.02 0.01 0.02 0.00 0.02 0.01 -0.02 -0.01 0.04 -0.14 -0.25 -0.07 -0.11 -0.09 0.12 -0.19 -0.08 -0.11 -0.09 -0.00 0.11 -0.13 -0.02 -0.09 0.13 0.02 0.03 0.13 0.24 0.13 0.28 -0.12 -0.08 0.36 0.01 0.09 0.04 0.08 0.05 0.19 0.19 0.19 -0.27 -0.24 -0.12 -0.17 -0.00 -0.04 -0.01 0.01 0.11 0.03 -0.08 0.03 0.03 0.04 0.01 -0.05 0.00 -0.01 0.00 0.00 0.02 -0.02 0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.04 -0.00 0.02 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.17 0.08 -0.05 0.04 0.03 0.24 0.01 0.00 -0.03 0.00 -0.01 0.01 0.03 0.01 0.03 -0.00 -0.01 0.01 0.01 -0.04 -0.00 0.02 0.02 -0.12 -0.00 -0.00 0.00 0.01 -0.04 -0.01 0.03 -0.05 -0.01 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.09 -0.04 -0.06 -0.37 0.05 0.01 -0.16 0.24 -0.21 0.25 0.13 0.34 -0.11 -0.04 0.42 0.02 0.02 -0.05 -0.00 -0.02 -0.05 0.03 -0.13 0.01 0.01 0.12 -0.01 0.02 -0.05 -0.01 0.01 -0.00 -0.28 0.04 -0.10 -0.09 -0.01 0.17 -0.11 -0.01 0.01 0.00 0.02 -0.06 -0.02 0.05 -0.09 -0.02 -0.02 0.03 0.03 0.15 -0.04 -0.04 0.10 0.05 0.01 -0.02 0.03 0.04 0.11 -0.00 0.06 -0.13 -0.18 0.00 -0.13 -0.09 -0.00 -0.20 0.08 -0.02 0.02 0.02 0.03 -0.11 0.04 0.05 -0.04 0.07 0.07 -0.13 0.03 -0.01 -0.12 -0.05 0.03 0.05 0.03 -0.01 -0.05 0.03 -0.03 0.08 0.01 -0.00 0.09 -0.08 -0.05 0.03 0.16 -0.01 0.09 0.00 0.00 0.10 -0.13 -0.05 -0.18 -0.07 -0.00 0.11 -0.04 -0.02 -0.17 0.06 -0.01 -0.16 0.08 0.08 -0.08 0.03 0.05 -0.02 0.17 0.11 -0.18 0.06 -0.03 -0.10 0.04 -0.04 -0.19 -0.01 0.03 -0.17 -0.04 0.02 -0.06 -0.01 -0.04 -0.00 -0.02 -0.05 0.11 -0.12 -0.05 0.14 0.14 -0.05 -0.04 0.22 0.03 0.05 0.25 0.02 0.08 0.03 0.01 0.10 -0.21 -0.07 -0.20 -0.11 0.00 -0.17 0.17 -0.03 0.02 0.11 -0.03 0.00 -0.05 0.03 -0.08 -0.10 0.02 0.07 -0.05 0.02 0.06 -0.01 -0.01 0.05 -0.00 -0.01 0.06 0.00 -0.00 0.01 -0.08 -0.03 -0.17 -0.08 0.08 -0.08 0.00 0.10 -0.18 -0.08 0.04 0.05 -0.06 -0.03 0.00 -0.04 -0.06 -0.03 -0.11 -0.04 0.01 -0.01 -0.05 -0.03 0.10 -0.02 0.11 0.12 -0.04 0.01 -0.00 -0.03 -0.05 0.17 0.02 0.07 -0.01 -0.01 -0.01 0.06 0.00 0.05 0.01 -0.00 -0.22 -0.06 0.13 -0.11 -0.01 0.10 -0.07 0.11 0.15 -0.21 -0.02 0.04 -0.18 -0.07 0.03 0.09 -0.06 -0.04 0.06 -0.07 -0.04 -0.04 -0.22 -0.06 0.05 -0.17 -0.09 -0.04 0.15 -0.01 0.30 0.08 -0.17 0.00 0.18 0.05 0.14 0.31 0.01 0.03 -0.03 -0.03 -0.08 0.28 0.06 0.08 -0.02 -0.01 0.05 0.02 0.01 -0.01 -0.15 0.01 0.03 -0.11 -0.07 0.02 -0.02 -0.00 -0.02 0.00 -0.00 0.02 0.00 -0.06 -0.02 0.01 -0.03 0.05 -0.01 0.02 0.01 -0.02 0.00 -0.05 -0.01 -0.01 -0.04 0.00 -0.00 -0.07 -0.03 -0.05 0.02 -0.01 -0.08 0.00 0.04 0.06 -0.02 -0.03 -0.02 -0.04 0.22 0.11 0.02 -0.05 0.03 0.04 0.05 0.00 -0.07 0.42 0.15 0.02 -0.02 0.02 0.07 -0.01 -0.03 -0.02 0.20 0.08 -0.00 0.01 0.02 -0.08 0.03 -0.00 -0.04 0.00 -0.00 -0.03 0.01 0.01 -0.12 -0.04 -0.07 -0.04 -0.01 -0.09 0.03 0.06 -0.12 0.02 -0.07 -0.12 -0.02 -0.04 -0.02 0.01 -0.09 -0.03 0.06 -0.21 -0.01 0.12 0.04 0.01 0.00 0.12 0.01 0.04 0.07 0.01 -0.10 0.55 0.19 0.07 -0.22 -0.04 0.11 -0.02 -0.04 -0.03 0.02 0.05 -0.05 0.01 0.19 0.05 0.08 -0.11 0.07 -0.00 -0.02 -0.10 0.05 -0.02 0.01 -0.03 -0.15 -0.11 0.00 -0.08 0.06 0.00 0.05 0.01 0.00 0.01 -0.05 0.02 -0.04 -0.04 0.02 -0.02 -0.09 -0.03 -0.11 0.01 0.00 -0.19 0.03 -0.04 0.12 -0.03 -0.02 -0.04 0.02 -0.12 0.10 0.05 0.02 0.13 0.04 0.08 0.01 0.03 -0.19 0.03 0.06 0.04 0.09 0.10 -0.03 -0.08 0.05 -0.07 0.03 -0.07 0.02 0.04 -0.09 0.08 -0.03 -0.01 0.03 -0.03 -0.04 -0.02 -0.02 -0.18 -0.06 -0.15 -0.03 0.00 -0.19 -0.00 0.16 -0.29 -0.02 -0.14 -0.29 -0.02 -0.00 -0.03 -0.00 -0.11 -0.03 0.06 0.08 0.17 0.14 0.07 0.08 0.00 0.20 -0.01 0.03 0.06 0.00 0.00 -0.25 -0.01 0.07 0.13 0.11 0.21 -0.05 -0.11 -0.14 0.05 0.12 0.45 0.11 -0.08 -0.08 0.07 -0.33 -0.09 -0.03 0.04 -0.24 -0.03 0.03 -0.03 0.17 0.07 0.01 0.08 0.04 -0.01 -0.07 -0.02 -0.12 -0.05 0.06 -0.01 -0.07 0.01 -0.04 -0.14 0.01 0.02 -0.04 0.01 -0.02 0.02 0.07 -0.10 -0.06 0.08 0.03 -0.05 0.01 -0.04 -0.04 0.11 -0.09 -0.02 0.09 0.02 -0.07 0.01 -0.07 -0.04 0.18 -0.07 -0.00 0.15 -0.05 0.08 0.04 -0.07 -0.02 0.14 0.03 -0.06 -0.01 0.02 -0.08 -0.01 0.08 -0.09 0.00 -0.05 -0.30 0.02 0.02 -0.03 0.01 0.01 -0.03 0.02 0.04 -0.02 0.07 0.05 -0.01 0.07 0.03 -0.05 0.01 0.02 -0.05 0.02 -0.11 -0.02 0.09 -0.01 -0.07 0.03 0.04 -0.07 -0.01 0.01 -0.11 -0.00 -0.06 -0.04 0.19 -0.10 0.01 0.17 -0.09 0.11 0.05 0.07 -0.16 -0.05 -0.03 -0.03 0.01 0.08 0.02 0.04 0.11 -0.03 -0.02 -0.06 0.05 -0.03 -0.10 0.25 0.08 -0.05 0.15 0.05 -0.06 -0.11 -0.02 -0.04 0.05 -0.01 -0.02 -0.05 -0.00 -0.05 0.04 -0.03 -0.08 -0.20 -0.03 -0.06 0.10 0.05 -0.00 0.09 0.01 0.03 -0.23 -0.02 0.02 0.04 0.00 0.03 0.04 -0.02 0.14 -0.08 -0.01 0.04 -0.01 -0.03 0.05 -0.04 -0.06 -0.12 0.12 0.04 0.07 -0.03 -0.04 -0.02 -0.08 -0.02 -0.06 0.03 -0.01 -0.10 0.06 0.02 -0.05 0.06 -0.08 -0.12 -0.22 -0.05 -0.03 -0.19 -0.08 0.01 0.01 0.07 -0.04 0.14 0.08 0.04 -0.28 -0.02 0.08 -0.32 -0.03 0.05 0.06 0.00 0.28 -0.10 -0.02 0.09 0.01 -0.00 0.13 -0.02 -0.01 0.03 -0.03 -0.05 0.05 -0.08 -0.07 -0.18 0.18 0.06 0.03 -0.23 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.01 0.00 0.01 0.01 0.01 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 0.02 -0.01 0.02 -0.00 0.09 0.09 0.09 -0.04 -0.06 0.13 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.10 -0.05 -0.13 0.06 0.03 -0.17 0.00 0.00 -0.00 0.09 0.05 0.57 0.13 0.40 -0.29 -0.20 -0.46 -0.15 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.07 0.22 -0.01 0.03 -0.32 -0.04 -0.00 -0.12 -0.08 -0.03 -0.06 0.13 -0.02 -0.08 0.06 -0.02 -0.02 -0.05 0.00 -0.10 -0.09 -0.04 -0.04 -0.07 -0.02 -0.03 -0.15 -0.01 0.08 0.13 0.04 -0.02 -0.02 -0.02 0.01 -0.14 -0.07 0.04 0.14 0.03 0.07 -0.06 -0.00 0.07 -0.03 -0.07 -0.08 -0.04 0.01 0.08 0.06 -0.01 0.07 0.15 -0.03 -0.04 0.07 -0.02 0.13 0.14 -0.01 -0.05 -0.06 -0.00 0.04 -0.20 -0.02 0.08 -0.12 -0.03 -0.03 -0.25 0.04 0.14 0.16 0.07 -0.00 0.15 0.11 0.02 -0.05 -0.02 0.03 -0.04 -0.02 0.04 0.17 0.04 -0.01 0.20 0.05 0.12 -0.06 -0.04 -0.26 -0.02 -0.05 -0.03 -0.21 0.04 -0.04 -0.06 0.02 0.02 0.09 -0.04 0.02 0.23 0.01 -0.03 0.12 -0.02 -0.05 -0.15 0.01 0.02 0.00 -0.01 -0.06 0.01 0.01 -0.06 0.01 0.10 0.38 -0.25 0.11 -0.05 0.21 -0.15 -0.16 0.11 -0.11 0.06 -0.08 0.03 0.01 -0.03 0.10 -0.01 -0.02 0.01 -0.02 -0.03 0.00 0.03 0.05 -0.05 -0.02 -0.01 -0.04 -0.02 0.08 0.04 0.04 0.05 -0.01 -0.03 0.05 0.02 -0.00 0.04 0.03 -0.02 -0.04 0.01 -0.03 -0.03 0.01 0.00 -0.08 -0.00 0.06 0.13 -0.09 -0.02 -0.08 -0.01 -0.09 -0.07 0.02 0.00 -0.01 0.00 -0.29 -0.17 -0.02 0.01 0.29 -0.08 -0.04 0.06 -0.07 0.06 0.09 -0.09 -0.06 0.10 -0.09 0.14 -0.16 -0.09 0.04 0.10 -0.00 0.02 0.06 0.01 0.01 0.05 0.04 -0.12 -0.03 -0.01 -0.01 -0.12 0.04 0.03 -0.07 0.03 -0.02 -0.03 0.01 0.03 -0.14 -0.03 0.17 0.20 -0.13 -0.14 -0.19 0.10 -0.01 -0.03 0.11 -0.04 0.01 -0.07 -0.01 -0.04 -0.14 0.21 -0.00 -0.14 -0.03 0.07 0.06 -0.00 0.05 0.04 -0.05 -0.03 -0.02 0.04 -0.00 -0.17 0.01 -0.02 -0.03 0.18 0.00 0.01 -0.01 -0.02 0.12 -0.01 0.01 -0.02 0.03 -0.03 -0.08 -0.10 -0.00 0.04 0.07 -0.02 0.00 -0.06 -0.05 -0.02 -0.05 0.13 -0.01 0.05 -0.00 0.06 -0.07 -0.00 0.07 -0.08 0.04 0.03 -0.03 0.00 0.10 -0.00 -0.03 -0.02 -0.00 -0.07 0.02 0.34 0.03 -0.04 0.19 -0.05 0.21 0.20 -0.01 0.21 -0.13 -0.08 0.28 0.07 -0.10 0.02 -0.06 0.11 0.03 -0.12 -0.07 0.02 -0.08 0.05 -0.00 -0.11 -0.06 -0.07 0.12 0.11 -0.01 -0.05 0.24 -0.06 -0.13 0.20 -0.04 0.10 0.00 0.09 -0.12 0.01 0.11 -0.13 0.07 0.05 0.03 -0.08 -0.06 -0.00 0.01 -0.06 0.02 0.00 0.04 0.12 -0.00 0.02 -0.10 -0.08 0.02 -0.00 0.04 -0.04 -0.03 0.02 -0.03 0.03 -0.01 0.02 -0.01 -0.03 0.07 0.04 0.00 -0.06 0.08 -0.18 -0.02 -0.02 -0.03 0.09 -0.00 -0.03 0.02 -0.02 0.04 0.05 -0.14 0.01 0.06 -0.04 0.03 0.00 0.03 0.05 0.02 -0.07 0.18 -0.01 -0.03 -0.00 -0.04 0.04 -0.02 -0.04 0.03 0.03 -0.03 0.02 -0.02 -0.06 -0.01 -0.01 0.01 0.06 0.05 -0.12 0.31 -0.17 -0.13 0.07 -0.38 0.12 0.17 -0.07 0.16 -0.11 -0.09 0.22 -0.04 -0.02 0.03 0.08 -0.05 0.03 -0.13 -0.04 0.05 -0.13 0.03 0.03 0.05 0.06 0.05 0.14 0.15 -0.04 -0.09 0.30 -0.04 -0.15 0.31 -0.03 -0.05 -0.00 -0.05 0.08 -0.04 -0.07 0.07 0.04 -0.04 -0.03 -0.03 0.04 -0.01 -0.03 0.03 0.07 0.06 -0.01 -0.16 -0.03 -0.04 -0.01 -0.03 -0.07 0.04 -0.07 0.01 0.09 -0.05 0.01 0.05 0.04 -0.00 -0.07 0.00 -0.08 -0.08 -0.05 -0.01 0.00 -0.06 0.01 -0.03 0.02 0.04 -0.01 -0.02 -0.02 -0.08 0.21 0.00 0.03 0.00 0.00 -0.00 0.16 0.04 -0.12 0.29 0.04 0.01 -0.05 0.00 0.03 0.02 0.06 -0.03 -0.21 -0.04 0.05 -0.04 0.01 0.06 -0.25 -0.02 0.07 0.03 -0.00 -0.07 -0.10 0.01 0.11 -0.03 -0.01 0.00 -0.11 0.12 0.03 0.07 0.07 -0.11 0.06 0.10 0.02 -0.06 -0.00 -0.03 0.01 -0.00 0.02 -0.03 -0.01 0.04 0.01 -0.01 -0.17 0.50 0.09 -0.05 -0.04 0.01 0.04 -0.09 -0.01 0.01 -0.09 -0.00 0.03 0.10 0.09 -0.08 -0.37 -0.04 0.06 -0.07 0.01 0.07 0.08 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.04 0.06 -0.01 -0.01 0.02 -0.02 0.00 -0.03 -0.11 -0.07 -0.03 -0.08 0.05 0.01 0.04 -0.00 0.04 -0.01 -0.02 0.03 -0.02 0.02 0.01 -0.01 -0.02 -0.03 0.03 -0.01 0.04 0.17 0.00 -0.00 -0.02 0.01 -0.06 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 0.04 -0.04 -0.00 0.01 -0.00 0.01 -0.02 0.01 0.01 0.08 -0.01 -0.07 -0.00 0.01 0.02 -0.05 0.01 0.04 -0.02 0.04 -0.02 0.08 0.02 -0.03 0.02 -0.03 0.05 0.05 -0.03 0.06 -0.06 -0.05 0.08 -0.25 -0.29 0.46 0.20 0.39 0.48 0.02 -0.09 0.01 0.02 -0.07 0.01 -0.02 -0.03 -0.03 0.05 -0.04 -0.01 0.04 -0.03 -0.01 0.03 -0.03 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.02 0.17 -0.00 -0.10 -0.11 0.02 0.11 0.20 -0.06 0.27 -0.21 -0.04 0.06 -0.06 0.01 -0.01 -0.05 0.00 -0.02 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.02 -0.00 -0.03 -0.01 -0.02 0.00 0.02 -0.00 0.00 0.00 0.01 0.03 0.02 0.01 -0.01 0.01 0.04 0.02 0.06 0.07 0.09 -0.03 0.01 -0.02 -0.00 0.01 0.10 -0.27 0.06 0.07 -0.32 0.01 -0.01 -0.00 -0.02 0.05 -0.34 0.01 0.00 0.00 -0.03 -0.01 -0.03 0.08 -0.02 -0.03 -0.00 -0.09 0.05 0.03 0.01 0.04 -0.06 0.01 0.06 -0.01 -0.02 0.02 -0.00 0.03 0.02 0.01 -0.03 0.00 0.02 -0.02 0.00 0.21 0.13 0.07 -0.01 -0.02 -0.00 0.02 -0.04 -0.00 0.01 -0.03 -0.00 -0.14 0.13 -0.34 0.23 0.09 -0.41 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.17 0.02 0.05 -0.04 0.01 0.01 -0.03 0.02 0.03 -0.03 0.02 -0.01 0.02 -0.01 -0.01 0.07 0.06 -0.05 0.09 -0.11 0.07 -0.04 -0.06 -0.06 -0.04 0.07 -0.01 0.07 -0.08 -0.01 0.02 0.04 0.01 -0.12 0.04 -0.03 0.03 0.02 0.03 -0.07 0.00 0.07 -0.08 -0.01 -0.01 -0.05 -0.01 0.02 0.04 0.02 -0.00 -0.03 0.01 -0.01 0.04 0.01 0.02 0.01 -0.01 -0.05 0.16 -0.15 0.23 -0.09 -0.19 0.07 -0.12 0.12 0.19 -0.05 0.17 -0.20 -0.07 0.23 0.05 0.35 -0.27 -0.13 -0.18 -0.29 0.04 -0.18 0.04 0.04 -0.15 0.04 0.06 -0.17 -0.02 0.10 -0.09 -0.03 0.08 -0.09 -0.01 0.05 -0.05 -0.01 -0.01 -0.15 -0.04 0.03 0.05 0.02 -0.02 -0.04 0.02 0.03 0.03 -0.03 0.03 -0.02 0.04 0.06 0.01 -0.00 -0.08 -0.02 0.04 0.02 -0.01 0.03 0.01 -0.02 -0.00 0.04 -0.02 -0.00 0.03 0.02 0.00 -0.06 0.03 0.01 0.15 -0.05 0.04 -0.02 0.02 -0.03 0.10 -0.08 -0.04 -0.03 0.02 0.00 -0.09 0.11 -0.01 -0.09 -0.05 0.00 -0.05 0.16 0.05 -0.07 -0.10 -0.09 -0.04 0.09 -0.00 0.00 -0.11 -0.03 -0.09 0.06 -0.03 0.03 -0.02 0.00 -0.01 0.04 -0.00 0.03 0.02 0.00 0.18 -0.11 0.05 -0.25 0.03 0.09 -0.02 0.14 -0.29 -0.01 -0.18 -0.11 0.24 -0.16 -0.15 -0.03 0.02 -0.00 -0.03 0.01 -0.00 -0.09 -0.00 0.01 -0.09 -0.03 -0.00 -0.02 -0.31 -0.15 0.16 0.06 -0.02 -0.09 0.21 -0.00 -0.07 0.19 0.00 0.01 -0.35 -0.12 -0.14 0.05 -0.01 0.05 -0.04 -0.00 0.03 0.04 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.12 -0.07 -0.05 -0.02 -0.02 -0.05 -0.00 0.01 0.00 0.01 0.01 0.00 0.01 -0.00 0.00 0.00 -0.03 -0.03 -0.14 -0.02 0.01 -0.01 -0.04 0.06 -0.09 0.09 0.02 -0.01 -0.04 0.01 -0.02 0.13 0.04 0.08 0.09 -0.02 -0.03 0.20 0.06 0.02 -0.12 -0.03 0.01 -0.05 0.00 0.02 -0.13 -0.04 -0.01 0.07 0.02 0.01 0.01 0.00 -0.01 0.03 0.01 0.01 -0.00 0.00 -0.17 0.02 0.01 0.17 -0.03 -0.01 -0.01 -0.12 0.26 -0.07 0.20 0.05 -0.18 0.20 0.07 -0.01 -0.12 0.06 0.02 0.04 0.07 0.07 0.07 -0.03 0.08 0.09 -0.02 0.07 -0.39 -0.11 -0.20 -0.02 0.03 0.06 -0.18 0.01 0.05 -0.17 0.00 0.06 -0.43 -0.13 0.00 0.08 0.02 0.01 0.02 0.00 0.01 -0.01 0.00 0.06 0.00 0.08 0.19 0.01 0.01 0.22 0.03 -0.04 0.10 -0.04 0.05 0.00 -0.01 -0.00 0.03 -0.01 -0.01 0.03 0.01 0.00 -0.06 0.02 0.04 -0.06 0.08 -0.02 0.04 0.03 0.04 -0.07 0.05 0.02 -0.04 0.01 -0.00 -0.22 -0.08 -0.03 0.05 0.03 -0.00 -0.16 -0.25 -0.01 -0.23 -0.01 -0.07 0.03 -0.04 0.00 -0.19 0.03 -0.00 -0.22 -0.03 -0.16 0.03 -0.01 0.00 -0.08 0.11 -0.05 0.03 0.01 0.00 -0.11 0.17 -0.02 0.13 -0.04 -0.08 0.05 0.01 0.20 -0.02 0.10 0.06 -0.14 0.09 0.07 -0.03 0.08 -0.04 -0.04 -0.06 -0.05 0.05 0.00 -0.01 0.05 0.01 0.00 -0.17 0.05 -0.01 -0.09 -0.03 0.01 0.06 -0.12 0.00 0.05 -0.11 -0.00 -0.34 0.16 -0.04 -0.28 -0.12 -0.15 0.05 -0.02 -0.00 0.02 0.03 0.01 -0.02 -0.02 0.07 -0.04 0.00 -0.04 0.11 0.05 0.13 -0.10 -0.07 0.12 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.02 0.02 0.11 -0.02 0.05 -0.01 -0.06 -0.12 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 0.06 0.08 -0.20 0.02 0.01 0.00 0.22 0.01 -0.16 -0.11 0.03 -0.21 0.01 -0.02 0.00 0.22 0.03 -0.01 -0.13 -0.03 0.01 0.00 0.00 -0.01 0.01 0.03 0.11 -0.00 -0.00 -0.00 -0.00 0.16 -0.12 -0.01 -0.17 -0.09 -0.07 -0.17 0.03 -0.02 0.03 0.01 -0.06 0.03 0.02 0.01 0.20 -0.12 -0.01 -0.19 -0.13 0.03 -0.00 0.00 0.01 -0.01 0.01 -0.25 0.01 -0.31 -0.03 -0.01 0.00 0.02 -0.05 0.01 0.02 -0.04 0.00 0.37 0.04 0.08 -0.28 -0.12 0.07 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.02 -0.00 -0.04 -0.04 -0.00 0.01 -0.02 -0.05 -0.01 0.00 0.00 0.03 -0.02 0.00 0.02 0.02 0.00 -0.04 0.03 -0.03 -0.01 -0.06 0.02 -0.02 -0.03 0.00 0.01 -0.00 -0.00 -0.05 0.03 -0.01 -0.02 0.19 0.07 -0.00 0.01 -0.00 0.04 -0.21 -0.05 0.04 0.08 0.05 -0.01 0.01 0.00 0.03 -0.08 -0.02 0.08 -0.15 -0.02 0.02 -0.02 0.01 -0.03 0.35 0.11 0.03 0.01 0.00 0.00 -0.09 0.03 -0.03 0.01 0.05 -0.02 -0.02 -0.02 -0.03 0.00 -0.02 0.02 0.02 -0.03 -0.05 -0.01 0.02 -0.05 0.07 0.02 -0.01 0.01 -0.01 -0.00 0.02 -0.01 0.08 -0.12 -0.01 -0.01 0.01 0.00 -0.01 0.02 -0.00 -0.01 0.01 0.00 0.06 -0.30 -0.08 0.19 -0.69 -0.19 0.04 -0.04 0.00 0.03 0.03 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.06 -0.05 0.03 0.04 -0.07 -0.07 -0.04 0.20 0.02 0.04 -0.18 -0.02 -0.02 0.12 0.01 -0.06 0.09 -0.01 -0.02 -0.08 0.05 -0.04 -0.09 0.01 -0.00 0.00 0.01 -0.06 0.27 -0.00 -0.01 -0.01 -0.01 0.01 0.03 -0.01 0.01 -0.05 -0.01 0.05 -0.04 -0.03 -0.02 0.01 0.00 -0.01 0.04 0.04 0.03 0.05 0.02 0.04 -0.20 -0.02 0.04 -0.08 -0.01 0.00 0.03 0.00 0.01 -0.06 0.01 -0.04 -0.05 0.06 -0.04 -0.07 0.02 -0.10 0.03 -0.03 0.02 0.04 -0.05 -0.04 0.28 -0.01 -0.09 0.27 -0.02 -0.00 0.02 -0.01 0.01 0.05 -0.02 0.05 0.01 -0.01 -0.05 0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.03 0.19 0.08 0.00 0.22 0.08 0.12 -0.62 -0.06 0.00 0.05 -0.00 -0.01 0.01 -0.02 0.04 0.01 -0.01 -0.04 0.02 0.01 -0.02 0.03 0.02 0.03 0.18 0.03 -0.06 -0.07 -0.00 -0.09 0.11 0.01 0.09 -0.07 -0.00 0.01 0.03 -0.02 0.02 0.03 -0.00 0.00 -0.00 -0.00 0.20 -0.07 0.01 0.07 -0.05 0.06 -0.01 -0.01 0.00 0.07 0.08 0.05 -0.15 -0.01 0.19 0.01 -0.01 -0.00 0.09 0.00 -0.14 -0.13 -0.07 -0.05 -0.02 -0.13 -0.04 -0.09 0.08 -0.03 -0.07 -0.06 -0.01 -0.00 0.03 -0.01 0.01 0.02 -0.02 0.01 0.03 -0.01 0.04 -0.01 0.01 -0.01 -0.02 0.02 0.27 -0.10 -0.00 0.26 -0.10 0.01 0.00 -0.00 0.01 -0.01 -0.02 0.01 -0.16 -0.02 0.19 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.19 -0.20 0.01 -0.19 -0.15 -0.02 -0.53 -0.06 -0.04 -0.19 -0.03 -0.01 0.01 -0.04 0.03 0.01 -0.01 0.00 -0.02 0.06 0.02 -0.06 -0.09 0.01 -0.14 -0.01 0.02 0.01 0.01 0.04 -0.13 -0.02 0.02 0.08 -0.02 -0.01 -0.06 0.06 -0.04 -0.08 0.01 0.00 -0.00 0.01 -0.07 0.17 -0.01 0.06 0.01 0.11 0.01 0.01 -0.00 0.14 -0.05 0.05 -0.14 -0.13 0.23 -0.01 0.01 0.00 0.13 0.10 -0.15 -0.14 0.02 -0.02 -0.01 0.11 0.02 -0.06 -0.04 -0.07 0.01 0.08 0.01 0.03 -0.04 -0.00 -0.02 -0.03 0.06 -0.04 -0.07 0.02 -0.10 0.01 -0.03 0.05 0.03 -0.06 -0.16 0.19 0.00 -0.15 0.21 -0.01 -0.01 -0.00 -0.01 0.01 0.03 -0.02 -0.12 -0.13 0.25 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.13 0.20 -0.11 0.01 0.15 -0.08 -0.06 0.47 0.06 -0.02 0.28 0.03 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 -0.02 -0.00 -0.13 -0.02 -0.02 0.25 0.02 -0.01 0.23 0.02 -0.01 0.03 -0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.00 0.03 0.03 0.00 0.00 -0.00 0.03 -0.04 0.00 -0.01 -0.04 0.03 -0.00 0.00 0.00 0.03 0.03 -0.02 -0.02 0.02 0.00 0.04 -0.07 0.00 0.00 -0.03 -0.02 0.08 -0.24 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 0.01 -0.04 -0.00 -0.01 0.02 0.01 -0.02 -0.12 0.03 0.01 -0.13 0.04 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.06 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.11 0.01 0.00 0.08 0.00 0.10 -0.20 -0.03 0.18 -0.79 -0.08 0.02 -0.01 0.03 0.03 0.00 0.01 0.02 -0.01 0.11 0.01 -0.04 -0.12 0.10 -0.14 -0.00 -0.08 0.06 0.04 -0.08 -0.01 -0.01 0.14 0.04 -0.01 -0.01 -0.07 0.06 -0.05 -0.10 -0.01 -0.00 -0.00 0.01 0.22 0.27 -0.00 0.06 -0.14 -0.10 0.01 0.02 -0.00 -0.13 0.14 -0.03 0.02 0.10 -0.06 -0.01 0.01 0.00 -0.13 -0.09 0.02 0.03 -0.09 0.01 -0.05 0.03 -0.03 -0.07 0.09 0.03 -0.08 -0.05 -0.00 0.04 -0.00 -0.05 -0.01 -0.02 0.06 -0.05 -0.10 0.02 -0.11 0.01 -0.03 0.05 0.02 -0.06 0.14 0.29 0.01 0.10 0.30 -0.03 -0.01 -0.00 -0.02 0.02 0.04 -0.03 -0.08 0.29 -0.05 -0.04 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.09 -0.36 -0.06 -0.00 -0.16 0.01 -0.18 0.21 0.02 -0.05 -0.12 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.09 0.09 0.01 0.07 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.04 -0.04 -0.09 -0.09 0.05 0.02 -0.06 -0.01 -0.02 -0.07 0.01 0.03 -0.00 0.01 0.04 0.01 0.01 0.02 -0.05 -0.01 -0.02 -0.02 -0.00 -0.01 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 -0.11 -0.02 -0.06 -0.03 0.07 0.02 0.05 0.09 -0.13 0.39 0.23 0.14 -0.33 -0.13 0.32 -0.01 -0.00 0.02 0.01 0.06 0.02 0.33 0.26 0.14 -0.24 -0.15 0.28 -0.01 -0.06 -0.03 -0.04 0.03 0.06 -0.14 0.05 0.10 0.15 -0.04 0.06 -0.01 0.06 0.01 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.02 0.03 0.00 0.01 -0.04 0.02 0.06 -0.02 0.00 -0.10 0.06 0.01 0.01 -0.04 -0.01 0.02 -0.05 -0.01 -0.00 0.08 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.02 -0.01 -0.00 0.01 0.03 0.17 -0.06 -0.00 0.01 0.28 0.05 -0.00 -0.01 0.02 -0.03 -0.16 -0.12 0.02 -0.05 -0.03 0.00 -0.00 0.00 -0.09 0.05 0.00 -0.02 0.10 0.07 -0.03 0.00 -0.03 -0.05 -0.13 -0.04 -0.06 -0.01 0.00 0.04 0.01 -0.02 0.03 0.03 0.02 -0.02 -0.04 0.01 -0.15 -0.09 -0.05 0.10 0.09 -0.12 0.20 -0.08 0.00 0.20 -0.07 0.01 -0.16 -0.11 -0.07 0.12 0.07 -0.13 0.02 -0.51 -0.22 0.01 -0.01 -0.03 0.07 -0.03 -0.05 -0.08 0.02 -0.03 -0.11 0.38 0.12 0.02 -0.05 0.02 -0.09 -0.01 -0.01 -0.05 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.08 -0.07 -0.01 -0.07 -0.03 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.05 0.03 0.06 0.09 -0.07 -0.03 0.11 0.04 0.00 -0.01 0.04 -0.01 -0.00 -0.01 0.02 0.01 -0.03 -0.03 -0.08 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.07 0.05 0.05 -0.02 -0.04 0.08 -0.08 -0.07 0.16 0.05 0.18 0.03 0.08 -0.22 0.07 0.06 -0.00 -0.01 0.03 -0.02 -0.02 0.43 0.17 0.17 -0.38 -0.13 0.33 0.02 -0.06 -0.02 0.10 -0.01 0.13 -0.27 0.16 0.17 0.30 -0.08 0.10 -0.01 0.02 0.01 0.00 -0.03 -0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.04 0.01 -0.06 -0.07 -0.01 -0.01 0.01 -0.04 -0.08 0.02 0.01 0.11 0.11 -0.08 0.00 -0.05 0.01 0.03 -0.07 -0.01 -0.01 -0.06 -0.01 0.01 -0.02 -0.05 -0.05 0.03 0.01 -0.01 0.00 -0.01 -0.01 0.24 0.14 0.01 -0.18 0.02 0.08 0.01 0.01 0.02 0.10 -0.10 0.24 -0.05 0.02 -0.07 -0.01 0.01 0.01 0.12 -0.02 0.17 -0.06 0.10 -0.22 -0.03 0.00 -0.04 0.29 0.00 0.02 -0.08 -0.02 0.01 -0.06 -0.09 0.02 -0.03 -0.03 -0.03 0.03 0.05 -0.05 0.06 -0.04 0.01 -0.06 0.05 0.02 0.25 0.11 0.02 0.25 0.10 -0.02 -0.11 -0.01 -0.04 0.10 0.03 -0.08 0.24 -0.25 -0.00 -0.04 0.01 -0.04 0.07 -0.04 -0.05 -0.10 0.03 -0.03 -0.06 0.06 0.09 -0.21 -0.16 -0.19 -0.16 0.14 0.00 -0.05 -0.04 -0.03 0.02 -0.01 0.03 0.03 0.01 0.01 -0.02 -0.03 -0.30 -0.02 -0.02 0.36 0.03 -0.05 -0.00 -0.01 0.01 0.02 -0.02 -0.00 -0.00 -0.01 0.01 -0.07 -0.03 -0.06 -0.08 -0.03 -0.04 0.08 0.05 -0.02 -0.04 0.04 0.19 -0.03 0.06 0.04 -0.02 0.01 -0.00 0.02 -0.02 0.02 -0.13 0.02 0.03 0.06 -0.02 0.01 0.01 -0.03 0.03 -0.10 0.03 0.03 0.14 -0.01 -0.01 -0.00 -0.13 -0.06 -0.02 -0.02 -0.00 0.00 -0.06 -0.20 0.06 -0.14 -0.22 -0.07 -0.03 0.00 0.03 0.17 -0.05 0.01 -0.04 0.02 0.04 -0.00 0.12 0.03 -0.03 0.29 0.01 -0.09 0.02 -0.02 0.07 0.01 -0.05 -0.02 -0.36 -0.12 0.02 -0.00 -0.05 0.05 -0.01 -0.04 -0.11 0.07 -0.02 0.06 0.07 -0.02 0.20 -0.34 -0.02 -0.05 0.10 0.02 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.04 -0.00 -0.00 0.03 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.02 0.02 -0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.01 0.05 -0.00 0.00 -0.01 0.10 0.03 0.00 -0.00 0.00 0.00 -0.02 -0.02 0.02 -0.10 -0.02 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 -0.11 -0.02 -0.00 -0.00 -0.01 -0.02 0.05 0.01 -0.02 -0.00 0.00 -0.01 -0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.00 0.01 0.03 -0.00 0.00 -0.01 0.01 0.01 0.06 -0.01 0.00 0.07 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 -0.09 0.54 0.17 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.02 0.02 -0.00 0.01 -0.01 -0.01 -0.10 0.74 0.22 -0.03 0.02 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.04 0.03 0.02 0.01 -0.05 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.05 -0.01 -0.08 -0.11 -0.00 0.15 0.13 -0.03 -0.12 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.04 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.04 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.12 -0.20 0.02 0.11 0.21 -0.11 -0.00 0.34 0.44 0.04 0.02 -0.09 -0.08 0.14 -0.02 -0.02 0.00 -0.02 -0.01 0.00 -0.26 0.20 -0.03 0.15 -0.08 -0.09 0.00 -0.01 -0.01 0.17 -0.06 -0.18 0.19 -0.03 -0.15 -0.33 0.24 -0.06 -0.01 -0.01 0.00 -0.01 -0.03 -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 0.03 -0.11 -0.02 -0.01 -0.09 0.01 -0.01 0.02 -0.03 0.00 -0.06 0.02 0.01 0.00 -0.05 -0.01 0.15 -0.02 -0.09 0.02 0.05 0.06 0.02 0.01 -0.03 -0.01 0.01 0.01 0.20 -0.00 -0.01 -0.00 0.03 0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.02 0.03 0.00 0.02 0.02 -0.03 0.00 0.00 0.03 0.02 -0.01 -0.03 -0.02 -0.01 0.00 -0.02 -0.00 -0.00 -0.09 -0.17 0.16 -0.02 0.15 0.15 0.04 0.10 -0.03 0.04 0.01 0.02 -0.04 -0.03 0.04 0.09 0.56 -0.16 -0.04 -0.57 -0.21 0.01 0.04 -0.01 0.04 -0.01 -0.01 -0.02 -0.02 -0.02 -0.09 0.03 -0.00 0.01 -0.02 -0.01 -0.04 0.00 -0.01 0.06 -0.02 -0.02 0.02 -0.06 0.01 0.02 0.11 -0.03 -0.06 -0.00 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.02 -0.00 0.02 0.00 -0.00 0.00 0.00 0.02 -0.17 -0.05 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.06 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 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.14 0.93 0.28 -0.01 0.05 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.05 0.01 -0.01 0.01 -0.00 0.00 0.05 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.18 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.01 0.02 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.05 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.21 0.92 0.12 -0.05 0.20 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 0.03 0.00 -0.02 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 -0.01 0.04 -0.00 0.00 0.00 0.00 0.04 -0.18 -0.01 -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 -0.01 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 -0.00 -0.02 0.01 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 0.04 -0.20 -0.03 -0.17 0.94 0.11 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 -0.03 0.17 -0.19 -0.04 0.04 0.32 0.08 -0.23 0.02 0.01 -0.03 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.18 0.04 0.28 0.01 0.00 -0.00 -0.29 -0.04 -0.30 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.01 0.08 -0.05 0.02 -0.09 0.06 0.03 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.13 -0.22 0.39 -0.47 0.03 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 0.01 0.03 0.06 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.06 -0.07 -0.01 -0.08 -0.05 0.02 -0.02 0.10 0.07 0.05 -0.00 0.02 0.04 -0.00 0.00 0.00 -0.04 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.05 -0.08 -0.18 0.20 0.03 -0.14 -0.04 -0.03 0.30 -0.13 -0.12 -0.09 0.20 0.27 -0.18 -0.00 0.10 -0.01 -0.02 -0.06 -0.02 0.02 -0.12 0.02 -0.21 0.29 0.01 0.00 -0.00 0.00 0.41 -0.11 0.08 -0.27 0.28 0.08 0.21 0.06 0.07 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.00 -0.03 -0.04 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.03 0.04 0.07 0.08 0.01 -0.03 -0.04 0.16 -0.05 0.01 0.02 0.01 -0.01 -0.00 -0.00 -0.11 -0.04 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 -0.12 0.03 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.03 0.24 -0.11 -0.03 0.01 0.07 0.04 -0.27 0.04 0.38 0.03 -0.14 0.07 0.10 0.02 0.04 -0.01 0.01 -0.01 -0.01 -0.23 0.20 0.02 -0.10 -0.07 0.03 -0.00 -0.00 -0.00 0.52 -0.21 -0.16 0.14 0.06 -0.12 -0.16 0.22 -0.02 0.02 0.00 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.13 -0.07 -0.02 0.08 0.06 -0.07 0.05 0.01 0.01 0.00 -0.09 0.02 0.00 0.03 0.33 0.02 -0.05 -0.03 -0.19 0.03 0.01 -0.15 0.00 -0.02 0.05 0.01 -0.08 -0.05 0.04 0.15 0.04 0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.04 0.01 0.03 -0.00 -0.04 -0.00 -0.09 -0.05 0.15 -0.09 0.00 -0.17 -0.01 -0.02 0.04 0.08 0.02 0.00 0.05 0.02 -0.00 -0.04 -0.15 0.03 -0.27 -0.09 0.21 0.02 0.00 -0.30 -0.08 0.10 -0.01 -0.09 0.18 0.01 -0.12 0.15 -0.07 -0.27 -0.07 -0.03 -0.04 0.00 0.00 -0.06 0.10 -0.00 0.00 -0.15 -0.02 0.20 -0.07 -0.00 -0.07 0.10 0.00 0.01 0.07 0.02 -0.16 -0.08 0.11 -0.18 0.18 -0.09 0.04 0.05 0.02 -0.00 -0.03 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.05 -0.00 0.01 0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.00 -0.01 -0.06 -0.00 0.01 -0.03 0.01 -0.00 0.01 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.02 -0.12 -0.04 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.10 0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.02 -0.02 -0.02 -0.08 0.01 0.10 0.01 0.02 -0.08 -0.02 -0.01 -0.00 -0.04 0.09 -0.00 0.00 -0.07 0.01 0.05 0.00 0.02 -0.01 -0.02 -0.00 -0.02 0.06 -0.01 -0.10 0.69 0.21 0.06 -0.02 0.01 -0.05 0.04 0.01 0.03 0.01 0.01 -0.01 0.08 0.02 0.09 -0.58 -0.16 -0.01 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.14 0.02 -0.01 -0.02 -0.02 0.01 -0.00 -0.02 0.01 -0.01 0.09 -0.00 0.00 -0.02 -0.10 0.01 -0.00 -0.03 -0.15 -0.04 0.08 -0.01 0.06 -0.01 0.02 0.01 0.01 -0.03 -0.07 -0.04 -0.05 -0.01 0.00 0.00 0.03 0.01 -0.00 0.02 0.00 0.07 -0.01 -0.01 -0.03 -0.04 0.03 0.03 -0.05 0.03 -0.05 0.04 0.01 0.00 -0.02 -0.03 -0.00 0.00 -0.02 -0.01 -0.00 -0.10 0.03 -0.07 -0.23 0.13 0.37 0.07 0.14 -0.24 0.03 -0.15 -0.01 -0.13 0.30 -0.02 -0.04 -0.19 0.05 0.14 0.08 0.05 -0.01 -0.15 -0.01 -0.05 0.25 -0.05 0.04 -0.32 -0.13 0.13 -0.03 0.08 -0.18 0.14 0.07 0.16 -0.02 0.04 0.04 -0.02 -0.06 -0.00 0.21 0.12 -0.01 0.00 -0.01 0.03 0.01 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.05 0.04 -0.12 -0.22 0.01 -0.01 0.01 -0.02 0.01 -0.00 0.06 0.00 0.00 -0.01 0.08 -0.02 -0.02 -0.13 -0.07 0.06 0.10 0.29 -0.06 0.12 -0.05 -0.01 -0.02 0.03 -0.07 0.05 0.02 0.01 0.10 -0.04 -0.01 -0.01 0.01 -0.05 -0.01 -0.02 0.00 -0.11 0.01 0.01 -0.02 -0.02 0.04 -0.02 0.02 -0.05 0.00 -0.00 0.01 0.03 0.00 0.01 -0.00 -0.00 -0.01 -0.31 -0.11 0.32 0.30 0.07 -0.40 0.07 -0.03 0.16 0.07 0.02 -0.01 0.07 0.05 -0.01 -0.14 -0.06 0.02 0.01 0.17 0.04 0.06 0.02 -0.01 0.06 0.07 -0.02 -0.02 0.10 0.04 0.13 -0.02 -0.01 -0.17 0.19 -0.00 -0.13 0.18 0.03 0.00 -0.01 0.06 -0.03 -0.05 -0.06 0.01 0.01 0.00 0.04 0.02 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.05 -0.05 0.07 0.11 0.00 0.02 0.02 -0.05 0.01 -0.02 0.24 0.01 0.01 -0.06 -0.01 0.04 0.09 -0.03 -0.07 0.10 -0.07 -0.08 -0.13 0.02 0.01 0.01 -0.04 -0.06 -0.02 0.00 -0.03 -0.00 0.05 -0.05 -0.04 0.00 0.00 0.01 -0.00 0.02 -0.00 -0.06 0.01 0.05 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.05 0.02 -0.12 -0.01 -0.00 0.00 -0.06 -0.02 0.00 0.07 -0.20 0.07 0.18 -0.09 -0.26 -0.05 -0.13 0.15 -0.21 0.37 -0.01 0.12 -0.14 -0.01 -0.21 -0.05 0.03 0.09 -0.05 0.03 0.07 0.18 0.01 0.05 -0.25 0.06 0.02 -0.10 -0.04 0.03 -0.02 -0.11 0.07 0.01 -0.08 -0.28 0.17 -0.02 0.01 -0.01 -0.01 -0.03 0.04 0.02 0.11 0.05 -0.15 0.09 0.04 -0.20 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.04 -0.09 -0.04 -0.05 -0.05 -0.04 0.01 0.02 -0.05 0.01 -0.02 0.25 0.01 0.01 -0.07 0.09 -0.08 0.08 0.06 0.12 -0.09 0.03 0.03 0.12 -0.04 -0.02 -0.01 -0.07 0.05 0.01 0.07 0.03 0.01 -0.09 0.07 0.03 -0.02 0.02 -0.08 -0.02 -0.03 0.03 0.09 -0.01 -0.04 -0.03 -0.03 0.07 -0.04 0.02 -0.07 0.06 0.02 -0.13 0.05 0.00 0.01 -0.06 -0.01 0.01 -0.01 0.08 0.01 -0.18 0.09 0.30 0.03 0.14 -0.08 0.18 -0.33 0.01 -0.06 -0.00 0.01 -0.28 0.16 0.01 -0.06 0.02 -0.00 -0.09 -0.10 -0.00 -0.07 0.17 -0.03 -0.01 0.08 0.08 -0.09 0.03 0.08 0.04 -0.11 0.05 0.26 -0.21 0.00 0.02 -0.02 0.10 -0.03 -0.02 -0.09 0.16 0.06 -0.18 0.10 0.05 -0.20 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.06 0.01 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 0.02 -0.01 -0.01 -0.13 0.02 -0.03 0.07 -0.05 -0.01 -0.11 0.03 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.16 0.19 -0.02 0.01 -0.00 0.02 0.00 0.01 -0.02 0.18 -0.05 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.10 -0.16 -0.10 0.26 0.09 -0.17 -0.04 -0.14 0.21 -0.11 -0.10 -0.00 0.10 -0.31 0.02 -0.01 -0.03 0.00 0.02 0.00 0.01 -0.20 0.42 0.01 -0.24 0.22 0.04 0.00 -0.01 -0.03 0.04 -0.04 -0.06 0.31 -0.21 -0.06 0.13 -0.14 -0.04 -0.01 0.00 -0.02 -0.02 -0.00 0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.03 -0.00 -0.11 0.00 0.02 -0.07 -0.05 0.00 -0.06 0.02 0.01 -0.04 -0.00 -0.00 0.04 0.08 -0.08 0.28 -0.02 0.05 0.01 0.00 -0.04 -0.00 0.02 -0.02 0.00 0.02 0.05 -0.15 0.02 0.00 0.06 -0.01 0.02 -0.00 0.03 -0.02 0.07 0.04 0.03 -0.11 0.01 0.00 0.00 0.01 0.01 -0.04 -0.04 -0.01 0.00 -0.05 -0.03 0.17 -0.07 -0.01 0.01 0.04 0.01 -0.04 -0.12 -0.16 0.29 -0.06 0.04 0.12 0.02 0.11 0.00 0.04 -0.04 0.01 0.06 -0.08 -0.00 -0.41 -0.15 0.11 0.39 0.30 0.13 -0.01 0.04 0.00 -0.01 0.02 0.00 0.01 0.07 -0.11 -0.01 0.00 -0.00 0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.05 -0.22 -0.07 0.09 -0.12 -0.06 0.21 0.04 -0.01 -0.04 -0.01 0.01 -0.03 0.01 0.00 0.00 -0.02 -0.02 0.03 -0.04 -0.02 0.03 0.00 0.02 0.02 -0.00 -0.01 0.05 0.01 0.00 -0.02 0.17 -0.06 -0.13 -0.01 0.03 0.00 0.01 0.02 0.01 0.01 0.00 -0.01 -0.06 0.02 0.08 -0.01 0.02 0.04 0.01 -0.01 0.01 0.09 -0.09 0.31 0.07 0.05 -0.19 -0.01 0.00 -0.01 -0.01 0.03 -0.11 -0.01 -0.03 0.11 0.03 0.01 -0.09 -0.13 -0.01 -0.02 -0.02 -0.00 0.02 -0.04 0.09 -0.00 -0.04 -0.09 -0.08 0.01 0.01 -0.04 0.06 -0.05 0.00 -0.01 0.01 0.01 0.02 0.20 -0.06 -0.33 -0.07 -0.07 0.00 -0.06 -0.00 0.02 0.02 -0.02 -0.14 0.15 -0.30 -0.01 0.01 0.02 -0.03 0.02 0.01 0.02 -0.01 0.01 -0.34 0.05 -0.31 -0.25 -0.12 0.22 0.12 0.05 -0.13 0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.02 -0.05 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.05 0.02 0.09 -0.10 -0.08 -0.00 0.10 0.05 -0.05 0.13 0.03 -0.00 0.03 -0.02 0.01 0.01 0.02 -0.04 -0.10 -0.02 0.00 -0.00 0.00 0.01 0.00 -0.02 0.01 0.04 0.02 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.41 -0.18 -0.42 0.17 0.26 0.15 -0.02 -0.05 0.15 -0.24 0.27 -0.02 0.03 0.09 -0.04 -0.07 0.02 0.01 0.02 0.05 0.01 0.07 -0.11 0.03 0.02 -0.37 0.06 0.01 0.03 -0.00 -0.19 0.06 -0.03 0.11 -0.14 -0.01 -0.07 -0.07 -0.03 0.02 0.00 0.01 -0.04 -0.01 0.01 0.00 -0.00 0.02 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.02 0.05 -0.01 0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.00 0.00 -0.01 -0.08 0.00 -0.04 -0.10 -0.03 0.05 0.00 -0.00 0.00 -0.01 0.04 -0.13 0.05 -0.03 0.15 0.00 -0.00 0.02 0.30 0.05 -0.02 -0.00 0.00 -0.02 0.01 -0.02 -0.01 -0.01 0.00 0.02 0.01 0.02 0.01 -0.02 0.01 -0.00 0.02 -0.01 -0.01 -0.07 0.03 0.00 0.02 0.02 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.48 -0.01 -0.16 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.48 0.06 -0.43 -0.20 -0.12 0.29 0.06 0.01 0.00 0.03 0.01 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.03 -0.00 -0.02 0.03 0.00 0.00 -0.10 -0.03 0.15 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.03 -0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.01 0.07 0.00 0.08 -0.02 -0.00 -0.00 -0.05 0.01 -0.20 0.01 0.03 -0.03 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.05 0.05 -0.01 0.03 -0.07 -0.02 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.02 -0.00 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.03 -0.01 0.03 0.05 0.02 -0.03 0.68 0.16 -0.11 0.22 0.11 -0.57 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -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 0.01 -0.04 0.00 0.06 0.03 -0.06 0.03 0.01 0.04 -0.11 -0.11 0.08 -0.00 0.02 0.00 -0.01 0.01 0.01 0.13 0.09 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.08 0.05 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 0.20 0.14 -0.31 -0.06 0.08 0.18 0.03 0.06 -0.04 -0.32 0.05 0.02 0.02 -0.11 -0.04 -0.01 0.02 0.00 -0.02 0.02 -0.00 0.09 0.36 -0.03 -0.00 0.15 0.03 0.03 0.02 0.02 0.37 -0.15 -0.11 -0.06 0.25 -0.10 -0.24 0.33 0.03 0.03 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.05 -0.03 0.02 -0.04 0.02 -0.01 0.00 -0.03 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.02 0.16 0.03 0.12 -0.01 0.02 -0.09 0.04 -0.01 -0.09 -0.01 -0.07 0.02 -0.05 -0.00 0.08 -0.01 -0.03 0.05 0.02 0.06 0.05 -0.01 0.06 -0.02 0.01 -0.01 -0.03 -0.03 -0.04 -0.05 -0.02 0.03 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.09 -0.06 0.09 0.28 0.26 0.06 -0.13 -0.37 0.04 0.15 -0.01 0.03 -0.31 0.11 0.09 -0.06 0.00 -0.01 0.20 -0.10 0.02 -0.09 -0.09 -0.03 0.12 0.14 -0.08 -0.29 -0.03 -0.19 0.11 -0.03 0.08 -0.18 0.13 0.05 0.12 0.03 0.04 -0.22 -0.02 -0.07 0.17 0.05 -0.09 -0.09 -0.02 0.05 0.02 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.02 0.00 0.00 0.01 0.01 0.00 -0.00 -0.04 0.01 0.01 -0.06 0.01 -0.03 0.05 -0.01 0.02 0.04 0.01 0.05 0.01 0.00 -0.00 0.05 0.02 -0.04 -0.02 -0.01 -0.04 0.07 -0.01 0.06 -0.06 -0.01 0.00 0.01 0.01 0.03 -0.04 -0.02 0.06 0.05 0.01 -0.01 -0.01 -0.00 0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.00 -0.08 -0.16 -0.12 0.01 0.08 0.23 0.00 -0.10 -0.01 -0.02 0.17 -0.05 -0.06 -0.04 0.02 0.01 0.12 -0.05 -0.00 0.07 0.06 0.01 -0.07 -0.09 0.05 -0.50 0.01 -0.26 -0.05 0.01 -0.06 0.11 -0.07 -0.03 -0.08 -0.00 -0.02 -0.17 -0.02 -0.01 0.54 0.15 -0.25 -0.05 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.08 -0.01 -0.03 -0.05 0.00 -0.00 0.00 -0.03 -0.00 -0.00 0.02 0.01 0.00 0.01 -0.05 0.27 -0.01 -0.08 0.02 -0.06 0.06 -0.01 0.04 0.05 0.01 0.05 0.02 -0.07 0.01 0.12 -0.03 0.01 -0.03 -0.02 -0.06 0.00 0.00 0.01 0.07 0.02 0.00 0.01 0.02 0.04 -0.04 0.00 -0.01 -0.07 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.13 -0.18 -0.06 0.10 0.06 0.14 -0.05 -0.08 -0.08 -0.02 0.18 0.01 -0.08 0.03 -0.02 -0.02 0.22 -0.16 0.02 0.10 0.06 0.02 -0.10 -0.11 0.06 0.27 -0.05 0.09 -0.05 0.01 -0.08 0.13 -0.08 -0.04 -0.11 0.00 -0.02 -0.18 -0.00 -0.10 -0.58 -0.16 0.23 -0.08 -0.01 0.03 0.03 0.01 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.10 -0.00 0.17 -0.01 0.00 -0.07 -0.06 -0.01 0.01 -0.04 0.03 0.12 -0.01 0.01 -0.03 -0.01 -0.00 -0.01 0.01 0.00 0.02 -0.06 -0.02 -0.07 0.08 -0.01 0.03 -0.00 -0.00 -0.03 0.02 0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.02 0.06 0.03 -0.11 0.00 -0.00 0.01 -0.04 -0.01 -0.01 -0.08 -0.13 0.17 0.06 0.22 0.20 -0.02 -0.08 -0.04 -0.01 -0.06 0.00 0.04 0.02 -0.03 0.32 -0.35 0.02 -0.46 0.36 0.06 0.05 0.03 0.00 -0.04 -0.03 0.02 -0.17 -0.00 -0.12 -0.01 -0.00 -0.03 0.04 -0.02 -0.02 -0.05 0.01 -0.01 -0.10 -0.01 -0.04 -0.03 -0.01 -0.01 0.24 0.07 -0.17 -0.10 -0.02 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.02 0.01 0.04 -0.01 -0.07 -0.03 -0.00 0.04 0.01 0.00 -0.02 0.00 -0.07 -0.17 -0.14 -0.02 0.04 -0.02 0.03 0.01 0.00 0.00 -0.03 -0.01 -0.03 0.03 0.06 0.00 0.19 0.03 0.02 0.01 0.01 0.05 0.05 0.01 -0.00 0.04 0.00 0.01 -0.01 -0.01 -0.03 -0.07 -0.02 0.02 -0.06 0.00 -0.03 0.01 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.03 0.11 -0.00 -0.07 -0.06 -0.26 -0.27 0.05 0.25 0.20 -0.01 0.14 0.01 -0.07 -0.08 0.05 0.15 -0.07 0.04 0.07 -0.03 -0.05 -0.10 -0.01 -0.01 0.09 0.03 -0.04 -0.04 0.02 -0.03 0.03 -0.00 0.06 -0.10 0.04 0.04 0.09 -0.01 0.02 -0.32 -0.01 -0.12 -0.36 -0.09 0.11 0.35 0.08 -0.08 -0.15 -0.05 0.22 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.01 0.02 -0.12 -0.01 -0.02 0.05 0.01 0.02 -0.02 0.01 -0.10 0.02 0.00 -0.01 -0.02 0.02 -0.01 -0.02 -0.00 -0.02 0.02 0.01 0.03 0.07 0.01 0.01 -0.03 -0.00 -0.01 -0.01 -0.01 -0.05 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.04 0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.15 0.08 0.11 0.12 0.28 0.23 -0.07 -0.30 -0.22 0.03 -0.17 -0.00 0.03 0.12 -0.04 0.07 0.01 0.00 0.05 -0.02 -0.02 0.12 0.00 0.01 -0.11 0.00 0.04 0.02 -0.00 0.01 -0.03 -0.00 -0.07 0.10 -0.04 -0.04 -0.11 0.01 -0.02 0.04 0.00 0.01 0.06 0.01 -0.02 0.53 0.13 -0.12 -0.23 -0.08 0.35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.04 -0.02 -0.02 -0.03 0.00 0.03 0.03 0.01 -0.01 -0.03 -0.00 -0.06 0.08 0.13 0.05 0.01 -0.01 -0.01 0.03 -0.00 0.03 -0.02 -0.01 -0.03 0.03 -0.04 -0.02 -0.08 -0.03 0.01 0.01 0.01 0.06 -0.03 -0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.01 -0.05 0.04 0.01 -0.01 0.03 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.19 -0.17 -0.14 -0.17 -0.29 -0.18 0.08 0.37 0.26 -0.05 0.21 0.00 0.00 -0.16 0.03 0.04 -0.06 -0.01 -0.03 0.07 0.04 -0.15 0.01 -0.01 0.15 -0.04 -0.05 -0.02 -0.02 -0.02 0.03 0.00 0.09 -0.12 0.04 0.05 0.14 -0.02 0.02 0.19 0.01 0.08 0.14 0.04 -0.04 0.36 0.09 -0.11 -0.19 -0.06 0.24 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.09 0.03 0.01 0.03 -0.01 -0.04 0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 0.08 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.21 -0.22 0.06 0.31 0.30 0.00 -0.17 -0.24 -0.18 0.37 -0.01 0.21 -0.32 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.27 0.18 -0.00 0.22 -0.13 -0.07 0.01 0.00 0.01 -0.02 0.03 0.14 -0.17 0.02 0.09 0.21 -0.08 0.01 -0.04 -0.00 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.10 0.02 -0.01 0.16 0.03 -0.00 -0.04 -0.02 0.07 0.01 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.01 -0.01 -0.02 0.01 -0.05 -0.00 -0.00 -0.00 0.07 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.03 -0.13 -0.02 -0.08 0.00 0.05 -0.03 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 0.01 -0.00 -0.01 0.02 0.00 -0.31 0.10 -0.00 0.10 -0.06 0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 0.30 -0.02 0.21 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.33 0.00 -0.18 0.09 0.03 -0.03 -0.12 -0.03 0.03 -0.54 -0.16 0.42 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 0.01 -0.02 0.07 0.01 0.01 -0.01 -0.01 0.04 -0.03 -0.01 -0.03 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.00 0.00 0.06 -0.00 0.04 -0.00 -0.01 -0.00 -0.12 -0.03 0.04 0.06 0.01 0.01 0.00 0.01 0.00 0.05 0.00 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.03 -0.09 -0.06 -0.01 -0.04 -0.02 0.12 -0.05 0.02 0.02 -0.00 -0.01 -0.04 -0.04 -0.02 0.04 -0.00 -0.01 0.03 0.00 -0.10 0.04 -0.00 0.05 -0.05 -0.01 0.00 -0.00 0.00 -0.03 0.06 -0.00 -0.50 0.03 -0.33 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.54 -0.01 0.31 -0.20 -0.06 0.07 -0.09 -0.02 0.02 -0.23 -0.07 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.02 0.04 -0.01 0.02 0.00 0.00 -0.01 0.04 -0.08 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.04 -0.01 -0.08 0.00 0.02 0.01 -0.02 -0.02 0.00 -0.02 0.03 0.04 0.02 -0.02 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 0.01 -0.08 0.42 -0.12 -0.00 -0.02 -0.02 0.01 0.07 0.07 -0.17 0.47 0.00 -0.19 0.34 -0.01 -0.02 0.00 -0.00 -0.01 0.03 0.01 -0.04 0.02 0.01 -0.28 0.48 -0.00 -0.00 0.00 -0.01 -0.15 0.06 -0.03 0.09 -0.10 0.03 -0.09 -0.07 -0.05 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.03 0.01 -0.01 0.04 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.03 0.02 0.00 -0.02 0.00 -0.04 0.04 0.01 0.02 0.03 0.00 0.04 -0.02 0.02 -0.06 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.01 0.05 -0.01 0.01 -0.00 0.03 0.00 -0.11 0.37 -0.00 0.04 -0.01 0.12 0.06 -0.14 -0.15 0.02 -0.15 -0.02 -0.02 0.00 -0.16 0.02 -0.15 0.17 0.06 -0.12 -0.03 -0.00 -0.01 0.02 -0.07 0.23 -0.02 -0.00 -0.03 0.08 0.03 -0.14 0.01 -0.05 -0.05 -0.01 -0.11 -0.14 0.13 -0.27 -0.01 0.07 -0.18 0.02 0.08 0.02 -0.01 -0.04 -0.05 -0.02 0.08 -0.12 -0.00 0.09 -0.17 0.00 -0.29 0.04 -0.24 0.08 -0.03 -0.01 -0.00 0.04 -0.03 0.01 0.04 0.02 0.31 0.00 0.12 -0.16 -0.04 0.04 -0.10 -0.02 0.01 -0.11 -0.03 0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 0.03 0.00 0.03 0.07 0.01 0.06 0.00 0.00 -0.01 0.05 0.02 -0.08 -0.02 -0.01 0.01 0.01 -0.04 0.06 0.02 0.01 0.02 -0.00 -0.00 0.01 0.00 -0.04 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.04 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.06 -0.01 -0.03 0.00 -0.00 0.01 -0.00 0.00 -0.05 -0.18 -0.19 0.36 -0.04 -0.02 0.02 -0.01 0.04 0.13 -0.13 0.06 0.02 -0.06 0.37 -0.07 0.24 -0.07 -0.00 -0.15 0.03 -0.02 -0.26 0.55 -0.00 0.08 -0.23 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 -0.11 0.00 0.07 0.09 -0.06 -0.02 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.09 -0.01 -0.03 -0.09 -0.02 0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.10 0.02 0.04 -0.03 0.00 -0.05 -0.12 -0.01 -0.09 -0.00 -0.00 -0.04 0.03 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.05 -0.04 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.00 -0.01 0.02 0.01 -0.01 0.10 0.01 0.07 0.00 -0.00 0.01 -0.01 -0.01 0.08 -0.08 0.11 0.05 -0.01 -0.09 -0.09 -0.02 -0.06 -0.02 -0.01 -0.18 0.01 -0.07 0.34 -0.04 -0.41 0.15 0.00 0.28 -0.12 0.02 -0.18 0.45 -0.00 0.12 -0.35 0.02 -0.04 0.00 -0.03 -0.02 0.01 0.04 -0.09 0.02 0.04 0.09 -0.04 -0.01 0.06 -0.00 0.04 -0.05 -0.01 0.02 0.10 0.01 0.08 0.12 0.03 -0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.05 -0.01 -0.00 -0.00 -0.03 -0.01 0.01 -0.01 -0.00 0.01 0.04 0.01 0.03 -0.00 0.00 0.06 -0.01 -0.04 0.12 0.02 0.01 -0.03 0.02 0.02 0.01 0.03 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.02 -0.03 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.04 -0.00 -0.04 -0.00 0.00 -0.00 0.02 0.01 -0.03 0.09 0.55 -0.39 0.03 -0.02 -0.08 0.04 0.10 0.05 0.15 -0.38 -0.01 -0.13 0.28 0.03 0.06 -0.02 -0.01 -0.12 0.11 0.02 -0.01 0.15 0.00 0.12 -0.34 0.02 0.02 -0.00 0.01 0.04 -0.02 -0.01 -0.02 0.03 -0.01 0.06 -0.02 0.01 -0.07 0.00 -0.04 0.05 0.02 -0.03 0.02 0.01 -0.06 -0.03 -0.01 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.02 0.02 0.00 0.01 -0.02 0.02 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.01 -0.03 0.06 -0.03 -0.03 -0.01 -0.04 -0.08 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.04 0.08 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.02 -0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.32 0.29 0.23 0.01 0.24 0.23 0.05 0.33 0.45 -0.10 0.15 -0.00 0.05 -0.02 -0.01 -0.03 0.05 -0.01 -0.08 0.02 0.00 0.17 -0.32 0.01 0.15 -0.25 -0.01 0.00 -0.00 0.01 0.11 -0.04 -0.01 0.05 0.02 -0.07 0.06 0.04 0.05 0.03 -0.00 0.03 -0.05 -0.02 0.03 -0.06 -0.02 0.05 0.02 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.02 0.02 -0.00 0.01 -0.05 0.03 0.01 -0.01 -0.03 -0.00 -0.02 0.00 -0.00 -0.02 -0.03 0.04 0.07 0.02 -0.05 -0.10 -0.04 0.04 -0.02 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.05 -0.08 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.04 0.00 0.03 -0.00 0.00 -0.01 -0.04 -0.01 0.03 0.23 -0.19 -0.09 0.03 0.30 0.29 0.09 0.35 0.34 0.18 -0.31 -0.00 -0.04 -0.07 0.04 0.10 -0.03 0.00 -0.12 -0.00 -0.02 -0.13 0.30 -0.01 -0.15 0.28 -0.00 0.00 -0.00 0.01 -0.12 0.04 0.00 -0.06 0.01 0.08 -0.09 -0.02 -0.05 0.03 -0.00 0.02 -0.04 -0.01 0.03 -0.12 -0.04 0.09 0.04 0.02 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.00 -0.10 0.08 0.01 -0.01 -0.05 -0.01 -0.03 0.04 0.01 0.04 -0.01 -0.01 0.01 0.00 0.02 0.03 0.02 -0.02 0.00 -0.07 0.06 0.02 0.00 -0.01 0.01 -0.02 0.03 -0.00 -0.04 -0.00 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.04 0.01 -0.01 -0.04 -0.01 0.00 0.09 0.01 0.06 0.00 -0.01 0.03 -0.09 -0.02 0.07 0.02 0.07 -0.08 -0.01 -0.11 -0.11 -0.02 -0.12 -0.15 -0.03 0.06 -0.00 -0.05 0.11 -0.01 0.63 -0.42 0.09 -0.05 -0.19 -0.13 0.04 -0.08 0.00 0.05 -0.11 0.00 0.01 0.01 -0.02 0.06 -0.01 -0.01 0.04 -0.02 -0.04 0.05 -0.02 0.02 -0.08 0.01 -0.08 0.14 0.05 -0.09 -0.24 -0.07 0.18 0.08 0.04 -0.16 -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 -0.02 0.05 -0.05 -0.01 0.01 0.02 0.00 0.01 0.06 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.00 0.00 -0.00 -0.12 0.09 -0.02 -0.02 0.00 -0.02 0.00 -0.00 -0.00 0.03 0.00 0.01 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.03 -0.01 0.00 0.03 0.00 0.00 -0.06 -0.01 -0.03 -0.00 0.01 -0.03 0.04 0.01 -0.04 -0.00 0.03 0.00 -0.00 0.10 0.09 0.02 0.09 0.13 0.02 -0.03 -0.00 -0.01 0.01 0.01 0.28 -0.35 0.12 0.64 -0.42 -0.11 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.04 0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.09 -0.01 0.08 -0.09 -0.03 0.07 0.18 0.04 -0.12 -0.07 -0.02 0.11 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.00 0.03 0.00 0.01 -0.02 -0.01 0.01 -0.12 0.07 0.01 -0.02 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 -0.00 -0.00 0.00 0.11 -0.12 -0.04 0.00 0.01 0.02 0.01 0.00 -0.02 0.00 0.01 0.00 -0.07 0.09 0.01 -0.03 0.03 -0.01 -0.06 0.04 0.01 -0.01 0.05 -0.00 -0.02 0.04 -0.00 0.00 -0.01 0.02 0.53 -0.04 -0.08 0.34 -0.38 -0.21 0.40 -0.35 0.16 0.06 -0.01 0.06 -0.08 -0.03 0.06 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.02 -0.00 0.03 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.04 0.04 -0.03 -0.03 -0.01 -0.01 -0.02 -0.03 0.06 0.01 -0.02 0.01 -0.00 0.04 -0.02 0.08 0.04 -0.05 0.00 -0.13 -0.01 -0.03 0.08 0.03 -0.05 -0.04 0.04 0.00 0.11 0.03 -0.03 -0.13 -0.01 -0.02 -0.03 -0.00 -0.01 0.02 -0.04 0.13 0.03 0.01 -0.02 -0.19 0.16 0.12 -0.01 0.04 0.04 0.01 0.08 0.16 -0.00 -0.12 -0.01 0.13 -0.28 0.02 -0.07 0.03 -0.00 0.19 -0.09 0.00 -0.08 0.16 -0.01 -0.06 0.17 -0.00 -0.02 0.04 -0.12 0.19 -0.00 -0.02 0.11 -0.17 -0.05 0.13 -0.15 0.04 -0.26 0.05 -0.28 0.39 0.14 -0.29 0.09 0.02 -0.05 -0.03 -0.01 0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.06 0.09 0.05 0.02 -0.03 -0.04 0.04 -0.11 -0.02 -0.00 -0.00 0.00 0.02 -0.01 0.04 -0.05 0.06 -0.01 -0.05 -0.00 -0.01 0.03 0.01 -0.02 0.01 -0.02 0.01 0.04 0.01 -0.01 -0.05 -0.00 -0.01 -0.02 -0.00 -0.00 0.01 -0.02 0.05 0.02 0.00 -0.01 0.36 -0.47 -0.09 0.01 0.16 0.18 0.04 0.09 0.02 0.02 0.18 0.02 -0.25 0.47 -0.03 -0.11 0.06 -0.01 0.07 -0.03 0.01 0.12 -0.20 0.01 0.08 -0.20 -0.00 -0.01 0.02 -0.05 -0.04 -0.02 -0.02 0.00 0.08 -0.03 -0.00 0.05 0.01 -0.09 0.02 -0.10 0.14 0.05 -0.11 0.06 0.01 -0.03 -0.02 -0.01 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.00 -0.06 -0.02 -0.01 0.02 -0.01 -0.00 -0.02 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -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 -0.04 -0.01 0.05 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.49 0.39 -0.42 0.23 0.41 0.41 -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 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.10 0.02 0.01 -0.03 -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 0.01 -0.01 0.00 0.00 0.00 0.04 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.03 -0.01 0.01 -0.00 -0.03 0.01 -0.35 -0.15 -0.19 -0.26 -0.09 0.33 0.00 0.00 -0.00 0.00 0.00 0.00 0.39 0.16 0.21 0.29 0.11 -0.36 0.00 -0.00 0.00 0.16 -0.02 -0.02 -0.15 -0.13 0.21 -0.21 -0.15 -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 0.01 -0.01 0.00 0.00 0.00 0.05 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.03 -0.01 0.01 -0.00 -0.03 0.01 -0.32 -0.12 -0.18 -0.22 -0.10 0.31 0.00 0.00 -0.00 0.01 0.00 0.00 -0.12 0.01 -0.03 -0.05 0.01 0.06 0.01 -0.00 0.00 -0.31 -0.01 -0.34 0.14 0.44 -0.33 0.32 -0.05 0.16 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 0.01 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 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.20 -0.11 -0.11 -0.16 -0.02 0.19 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 -0.09 0.01 0.05 0.00 -0.00 0.00 -0.06 0.07 0.60 0.21 -0.29 -0.12 0.10 0.56 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 0.18 0.05 -0.15 -0.11 -0.03 0.07 -0.05 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.04 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 -0.02 0.02 -0.00 0.01 0.00 0.00 0.00 0.02 -0.00 0.02 0.01 0.00 -0.01 -0.08 -0.03 0.13 -0.02 -0.00 -0.01 0.12 0.03 -0.07 -0.01 0.02 -0.01 0.03 -0.01 -0.02 -0.00 0.02 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.06 -0.28 0.23 -0.66 -0.14 -0.27 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.00 -0.04 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.08 -0.00 -0.04 -0.06 -0.02 0.02 0.25 0.03 0.05 -0.15 -0.07 0.30 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 -0.03 -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 0.15 0.04 -0.05 0.00 0.00 -0.00 -0.05 -0.04 0.12 -0.11 0.01 -0.09 0.00 0.00 -0.00 -0.13 0.02 -0.12 -0.06 -0.03 0.08 -0.01 -0.00 0.02 0.13 0.01 0.03 0.02 0.00 -0.01 -0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.09 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.49 -0.01 0.27 0.02 -0.00 -0.00 -0.01 -0.01 0.02 -0.02 -0.02 -0.01 0.52 -0.00 0.26 0.42 0.11 -0.14 0.03 0.00 0.01 -0.02 -0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.04 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.05 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.01 -0.00 0.02 -0.01 -0.24 -0.09 -0.13 -0.17 -0.05 0.23 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.37 -0.25 -0.24 -0.27 -0.18 0.40 -0.01 0.00 -0.01 0.21 -0.01 -0.04 -0.19 -0.15 0.26 -0.25 -0.20 -0.15 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.05 -0.05 0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 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 0.03 0.67 0.10 -0.15 0.01 0.57 -0.43 -0.03 -0.00 -0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.02 0.03 0.02 0.02 0.01 -0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.12 -0.02 0.01 -0.09 -0.03 0.08 -0.17 -0.03 0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 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 0.27 0.06 -0.06 -0.00 -0.00 -0.00 0.20 0.06 -0.17 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.15 0.04 -0.06 0.12 0.03 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 -0.53 -0.13 0.21 -0.32 -0.12 0.52 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 -0.01 0.04 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.11 -0.34 0.00 -0.00 0.00 -0.16 -0.08 0.19 0.05 -0.05 0.22 0.00 -0.00 -0.00 -0.02 0.06 -0.21 0.20 0.11 -0.27 -0.00 -0.00 0.00 -0.06 -0.13 0.41 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.01 -0.01 -0.00 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.35 -0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.19 0.06 -0.11 -0.45 -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 0.03 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 -0.22 -0.02 -0.05 0.00 -0.00 0.00 0.26 0.05 -0.04 0.36 0.01 0.14 0.00 -0.00 0.00 -0.29 -0.00 -0.14 -0.30 -0.05 0.02 0.00 0.00 -0.00 0.15 -0.00 0.08 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.36 0.03 -0.31 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.32 -0.03 0.24 0.21 0.11 -0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.06 0.03 -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 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.04 0.02 -0.10 0.09 0.05 0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.20 -0.09 0.51 -0.46 -0.24 -0.49 0.00 0.00 -0.00 0.05 0.26 -0.03 -0.12 -0.06 -0.12 -0.08 -0.03 0.19 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -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 0.00 -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 0.08 0.04 -0.21 0.19 0.10 0.20 -0.00 -0.00 0.00 0.07 0.43 -0.06 -0.38 -0.18 -0.40 -0.22 -0.09 0.52 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.02 0.00 -0.01 0.01 -0.03 0.00 -0.00 -0.26 -0.12 0.69 -0.41 -0.21 -0.43 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.12 -0.06 -0.12 0.00 -0.00 -0.00 0.01 0.06 -0.01 -0.02 -0.01 -0.02 -0.03 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 -0.01 0.02 -0.02 0.01 -0.00 -0.00 0.05 0.02 -0.12 -0.21 -0.11 -0.20 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.28 -0.13 0.65 0.35 0.18 0.34 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.13 -0.06 -0.13 0.08 0.03 -0.19 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.06 -0.01 0.03 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 -0.11 -0.06 -0.09 -0.14 0.28 -0.24 0.89 -0.11 -0.04 -0.03 -0.01 0.07 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.01 0.00 -0.00 -0.02 -0.01 -0.07 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 0.01 0.00 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.20 -0.11 -0.16 0.01 -0.03 0.03 -0.10 0.01 0.01 -0.21 -0.10 0.51 0.40 0.21 0.39 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.03 0.11 0.07 0.04 0.07 -0.00 0.00 0.00 0.00 0.00 0.01 -0.21 -0.10 -0.21 0.13 0.05 -0.29 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.14 -0.08 -0.11 0.00 -0.01 0.01 -0.05 0.01 0.00 -0.08 -0.04 0.20 0.15 0.08 0.14 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.05 0.26 0.17 0.09 0.17 -0.00 0.00 -0.00 0.00 0.05 -0.02 0.41 0.19 0.41 -0.23 -0.09 0.51 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 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 -0.04 -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 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.02 -0.09 0.03 0.02 0.03 0.00 0.00 0.00 0.12 0.84 -0.10 0.21 0.09 0.23 0.15 0.04 -0.35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.05 -0.00 -0.01 0.01 -0.01 -0.00 -0.03 -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 0.66 0.36 0.53 -0.05 0.10 -0.09 0.08 -0.01 -0.00 -0.08 -0.04 0.18 0.18 0.09 0.17 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.04 0.05 0.03 0.05 0.00 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 0.03 -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 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 -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 0.21 0.42 0.70 0.14 0.28 -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 -0.01 -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 0.01 0.00 0.00 0.06 -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 -0.07 -0.04 -0.05 -0.28 0.64 -0.57 -0.40 0.04 0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 -0.09 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.13 0.27 0.43 -0.22 -0.45 0.68 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.20 0.13 -0.32 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.43 -0.16 0.78 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 0.04 0.03 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.07 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.50 -0.32 0.80 0.03 -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 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.03 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.46 -0.29 0.73 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.08 0.19 -0.07 0.34 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.01 -0.05 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 0.01 -0.00 0.02 0.77 0.08 0.62 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 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 0.32 -0.04 0.94 -0.02 -0.00 -0.01 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 0.99992 -0.01287 -0.00176 0.0129 0.99977 0.01729 0.00153 -0.01731 0.99985 asymmetric 1 0.01567 0.00763 0.00626 0.32653 0.15900 0.13046 804650.2 34.62 45.52 48.42 74.05 97.66 113.14 132.92 136.66 183.62 206.46 223.30 241.62 250.31 290.17 357.36 366.63 378.04 425.65 472.21 476.62 534.35 553.16 577.74 627.72 664.48 665.75 727.51 744.14 825.54 924.25 962.61 975.82 991.58 1029.55 1064.62 1073.60 1118.35 1139.90 1170.96 1207.39 1242.40 1262.52 1272.24 1275.62 1303.76 1309.71 1312.79 1327.43 1390.82 1413.35 1427.09 1451.04 1470.19 1477.40 1519.22 1535.92 1541.03 1561.09 1608.15 1619.62 1624.48 1669.70 1675.24 1708.98 1738.45 1766.81 1779.97 1790.12 1818.17 1848.95 1854.64 1870.47 1880.67 1908.73 1918.44 1945.57 1980.32 1990.67 2001.49 2012.13 2019.74 2023.29 2031.12 2098.83 2112.31 2129.68 2130.65 2133.78 2147.43 2152.01 2174.12 2212.53 2289.64 2328.76 4333.30 4338.29 4356.94 4371.12 4391.16 4412.82 4428.26 4433.13 4447.83 4472.83 4492.07 4564.25 4612.17 4627.13 4635.75 4694.37 4719.71 0.306475 0.326841 0.327785 0.254812 -1816.957147 -1816.936781 -1816.935837 -1817.008810 205.096 76.220 153.585 0.000 0.000 0.000 0.889 2.981 43.375 0.889 2.981 35.116 203.319 70.259 75.093 1 0.593 1.985 6.267 2 0.594 1.983 5.724 3 0.594 1.983 5.601 4 0.596 1.977 4.760 5 0.598 1.970 4.214 6 0.600 1.964 3.925 7 0.602 1.955 3.609 8 0.603 1.953 3.555 9 0.611 1.926 2.982 10 0.616 1.910 2.757 11 0.620 1.897 2.607 12 0.625 1.882 2.458 13 0.627 1.874 2.392 14 0.639 1.838 2.118 15 0.662 1.765 1.742 16 0.665 1.755 1.697 17 0.670 1.741 1.643 18 0.690 1.681 1.440 19 0.711 1.619 1.269 20 0.714 1.613 1.254 21 0.743 1.531 1.074 22 0.753 1.503 1.022 23 0.767 1.467 0.957 24 0.797 1.391 0.838 25 0.820 1.335 0.761 26 0.820 1.333 0.758 27 0.861 1.237 0.644 28 0.872 1.212 0.616 29 0.930 1.088 0.497 0.579699e+24 23.763202 54.716796 0.222033e+09 8.346418 19.218337 0.100000e+01 0.000000 0.000000 0.247582e+09 8.393719 19.327252 0.105455e+08 7.023066 16.171207 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2636222 3.015E-9 1.17E-5 0.3064751 0.3268413 -1816.936781 -1816.9358368 -1817.0088099 9.8962044,-15.1592885,5.263084,-9.033214,-0.9575494,-1.5885878 C01 [X(C15H17Cl2N3O2)] -0.9458115 -0.833168 -1.7064682 -0.0878862 -0.0606766 -0.0526821 -0.041356 -0.2250132 -0.266013 -0.0287825 -0.3120717 -1.0172815 -0.0901852 0.007448 -0.0012037 0.0195347 -1.1926763 -0.1422377 -0.0015409 -0.1111042 -0.1618484 -1.5916841 0.2560693 0.0387925 0.2944319 -0.9594936 0.0405756 -0.0486273 -0.0469426 -0.8201414 -1.1296821 0.3959496 -0.1659118 0.3827321 -1.1189242 0.2573482 -0.1379397 0.2643949 -0.9246729 -0.1981739 0.0141064 -0.0626213 -0.0539053 -0.9936808 0.0301448 -0.0168499 -0.1029492 0.018144 -0.2921132 -0.1064352 0.0261508 -0.0099629 -0.2657396 0.1962552 0.0662074 0.5281322 -0.5544859 -0.4181155 0.0522562 0.073429 -0.0571639 -1.0169939 -0.0533714 0.0076634 -0.1473243 -0.7494856 1.368218 -0.2499211 -0.020321 -0.2542778 1.5220074 -0.1756107 -0.0662276 -0.1683226 1.1089694 1.0290454 -0.0577528 0.1125859 -0.0183968 0.4948312 0.006251 0.3486761 -0.0721924 0.4500308 0.7094644 -0.3839095 0.1651594 -0.33395 0.6518988 -0.0135248 -0.0471513 0.0782563 0.2523618 -0.1018709 -0.0435035 -0.0795151 -0.126076 0.0028562 -0.0299968 -0.0756302 0.0362027 0.154918 0.1023799 0.0952876 -0.023503 0.0765383 0.7371308 0.0755486 0.0046904 0.072339 0.151322 -0.1832778 -0.1171006 -0.0371843 0.0395625 -0.2796819 -0.055026 -0.0390801 -0.0066641 -0.3933614 0.150937 -0.0394105 -0.030546 -0.0697464 0.1441959 0.0262076 -0.015819 0.0100208 0.2244564 -0.0141243 0.0162013 0.0601449 0.0258773 0.3993849 0.4896049 0.0948171 0.2822535 1.380094 -0.1351422 0.010139 0.0186991 0.0237553 0.016257 0.0275663 0.0072378 0.1145115 0.0416986 0.0320684 -0.0406769 -0.0278971 -0.0315712 0.085565 -0.0118333 -0.0322929 -0.0061137 0.1497349 -0.1139145 -0.0002222 -0.012442 0.0043767 -0.5228477 -0.2597454 -0.0130272 -0.1997337 -0.3520043 -0.1402142 0.0087172 0.0010698 0.0048937 -0.4311353 0.0874364 0.0044863 0.0181623 -0.0751013 0.117811 -0.0089966 -0.012547 0.0732211 1.041752 -0.0718938 -0.0545569 -0.1983572 0.1764764 -0.0186723 -0.0135064 0.008046 -0.0167793 1.6561229 0.140088 0.0009559 0.1961347 0.3165007 0.0160787 -0.0046865 -0.1121271 -0.0558165 0.2527252 -0.0932055 -0.0769828 -0.0294868 0.7193569 -0.0288365 0.0770965 0.0304767 0.0660704 -0.0644091 -0.0921601 0.0569622 -0.0962921 0.0194441 0.0033656 0.0289 -0.1112352 0.0018038 0.0627242 -0.0578726 -0.1300899 0.0078941 -0.0430668 -0.0123865 -0.0552806 0.0126197 0.0016041 -0.2252178 0.0241522 0.0252371 -0.0200195 0.0692836 0.0263038 -0.0301463 0.02153 -0.0386178 0.0071218 0.1145655 0.000152 0.1327708 -0.1544481 -0.0050802 0.0678563 0.0569741 0.065775 -0.0693397 -0.0926947 0.0679736 -0.1425738 -0.0137526 0.0401718 0.0296832 0.055958 -0.0472413 -0.0206913 -0.0241276 0.0809862 -0.0586772 0.0527337 0.1141266 0.0376261 -0.0240556 -0.0180042 0.0343016 -0.0089071 -0.0759335 0.0427125 0.014831 0.0236203 -0.04259 0.0287497 -0.0225821 -0.0262931 0.1279026 0.0059709 0.1540994 -0.1593936 -0.03347 0.0710744 0.0440489 0.0852062 -0.1148179 -0.1314299 0.0684672 -0.1657855 -0.0468288 0.1825329 -0.0043609 -0.0106284 -0.0110651 0.1315716 0.0358379 -0.0119223 0.0494824 0.0333757 -0.2120631 0.0311492 -0.10428 0.0543284 0.0323414 0.0313793 -0.1124046 0.0199149 0.0609497 0.0242329 0.0738977 0.0907139 0.0234785 -0.0849738 -0.1312251 0.0638859 -0.1522464 -0.0393651 0.0647319 -0.0417441 0.0140629 -0.0642129 -0.0123458 0.100712 0.0512091 0.1447754 -0.1553178 0.2011678 -0.0006216 -0.0032981 0.0064176 0.0881546 0.0388006 -0.0036322 0.0352712 0.0796444 0.198421 0.0004745 -0.0033511 0.002474 0.0814135 -0.0676345 -0.0033369 -0.0612581 0.0297652 0.2081356 0.0091552 0.0183636 0.0088984 0.1191105 -0.0140717 0.0135142 -0.0415699 0.10008 0.1940797 0.018454 0.0177752 0.0097454 0.0628086 -0.0577948 0.0227349 -0.0476436 0.0563842 237.0701099|-2.2609524|378.4649937|1.6238721|12.5818262|327.4418093 -0.000003623 0.000003500 0.000009709 -0.000003704 -0.000014408 0.000010451 -0.000041732 -0.000009389 -0.000002425 -0.000003993 -0.000012561 -0.000001100 -0.000003207 0.000025753 0.000024726 -0.000009545 -0.000002792 -0.000048267 -0.000000247 -0.000014724 0.000001978 0.000035778 -0.000025201 -0.000006618 0.000031486 -0.000004614 0.000002610 -0.000000841 0.000004904 -0.000001093 -0.000005714 0.000004652 0.000002529 -0.000002496 -0.000000402 -0.000003485 -0.000016184 0.000040514 0.000003159 0.000010691 0.000004795 0.000000392 -0.000004424 0.000001824 -0.000010294 -0.000006414 -0.000012644 0.000005667 -0.000003244 -0.000003108 -0.000004741 -0.000004636 -0.000014913 0.000028442 0.000001198 -0.000013108 0.000008685 0.000001961 0.000002506 0.000019242 -0.000001582 0.000031202 0.000004404 0.000018051 -0.000002471 -0.000016117 -0.000003003 0.000008761 -0.000007713 0.000000742 -0.000005794 -0.000003003 0.000000619 -0.000004105 -0.000007245 -0.000001028 0.000004621 -0.000001491 0.000004451 -0.000002302 -0.000001119 0.000001482 -0.000004169 0.000002195 0.000006326 0.000005416 -0.000000497 0.000000977 -0.000000069 -0.000005793 -0.000000056 0.000002148 -0.000006885 0.000003771 -0.000001732 0.000002633 0.000002012 0.000001676 -0.000001937 -0.000000566 0.000001911 -0.000000004 -0.000000846 0.000003817 -0.000001999 -0.000003090 0.000004731 0.000005102 -0.000002027 -0.000005236 0.000009684 0.000002292 -0.000002065 -0.000002090 0.000000365 0.000003077 -0.000007694 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 8-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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_RR/water/CONF12 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF121 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 2153.8143643352 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 -0.0474632052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381232 0.000000 3.054707 6.783892 0.000000 4.597411 6.683729 2.272159 0.000000 4.503847 8.220266 2.864886 2.866567 0.000000 4.628761 9.051778 3.167851 3.912407 1.363076 0.000000 6.578462 10.267355 4.449163 4.132584 2.193520 2.261857 0.000000 3.204947 6.099650 1.414199 1.424368 2.481597 3.341133 4.331765 0.000000 4.286495 7.295966 1.450345 2.333830 3.780841 4.108519 4.846551 2.321889 0.000000 5.195965 7.614142 2.297869 1.444369 3.448187 4.136514 4.187122 2.338539 1.525094 0.000000 4.452187 6.587195 2.466581 3.190840 5.127446 5.512258 6.347853 3.140110 1.526206 2.575295 0.000000 3.446152 6.789832 2.421757 2.408706 1.451665 2.464349 3.603080 1.541493 3.576950 3.417817 4.613578 0.000000 2.781183 4.562162 2.455351 2.424712 3.818050 4.674761 5.797060 1.538254 3.235128 3.438028 3.368685 2.516658 0.000000 5.932999 7.667168 3.820568 4.245549 6.298533 6.623283 7.159532 4.523436 2.544538 3.262817 1.531740 5.975141 4.819434 0.000000 1.766596 4.012096 3.039738 3.745678 4.579752 5.175029 6.693500 2.590472 4.013230 4.598197 3.932041 3.237487 1.400610 5.423562 0.000000 4.048858 4.015546 3.594651 2.723132 4.725090 5.774976 6.524998 2.535419 3.984372 3.820863 3.860151 3.478634 1.398326 5.088861 2.387810 0.000000 6.558691 7.430461 5.000494 5.401140 7.621618 7.988480 8.633125 5.597353 3.905817 4.626117 2.541130 7.112215 5.520413 1.529866 5.926252 5.592076 0.000000 2.681158 2.719245 4.368131 4.853607 5.899720 6.538396 8.024861 3.873163 5.177551 5.736989 4.783898 4.502650 2.443105 6.158048 1.392994 2.776296 6.349825 0.000000 4.544491 2.730015 4.776607 4.104029 6.011993 7.026904 7.879861 3.835231 5.156108 5.126234 4.727359 4.678849 2.442394 5.864807 2.780393 1.390052 6.039638 2.421835 0.000000 5.775664 9.047833 3.746157 3.061520 1.344079 2.210439 1.326875 3.282066 4.268872 3.489590 5.674600 2.513682 4.660201 6.636728 5.642724 5.293587 8.028688 6.919672 6.630878 0.000000 3.983214 1.761816 5.066644 4.974328 6.492624 7.334755 8.527743 4.337915 5.640747 5.934968 5.112111 5.078658 2.800399 6.339105 2.391836 2.388037 6.387845 1.388015 1.388532 7.325710 0.000000 5.921137 10.200432 4.088323 4.483135 2.094836 1.320745 1.362912 4.279900 4.699302 4.476089 6.201716 3.493367 5.728784 7.105179 6.381882 6.700786 8.563304 7.753310 8.018810 2.099639 8.461680 0.000000 4.806968 8.274675 2.040470 3.227879 4.084642 4.083853 4.801229 3.186448 1.091083 2.178190 2.163836 4.193085 4.223361 2.729459 4.861809 5.062305 4.173665 6.060341 6.225627 4.518233 6.635729 4.502881 0.000000 5.988808 7.717827 3.233627 2.063261 4.455326 5.205436 5.028588 3.175611 2.201274 1.089607 2.695858 4.350356 3.969104 2.965077 5.177566 4.010309 4.203023 6.154577 5.197353 4.338824 6.141385 5.460518 2.820261 0.000000 5.777558 8.598666 2.786365 2.078687 3.159165 3.709889 3.346178 2.922634 2.181132 1.092887 3.475753 3.587357 4.259138 3.998491 5.392502 4.730311 5.457023 6.617741 6.081873 2.908492 6.888931 3.748799 2.376622 1.788616 0.000000 3.902880 6.407463 2.603228 3.923154 5.457536 5.669925 6.844312 3.484166 2.134129 3.468725 1.095031 4.856133 3.518790 2.161378 3.677551 4.222980 2.784134 4.460499 4.929601 6.206857 5.011568 6.492881 2.538640 3.751960 4.290912 0.000000 4.419451 5.694506 2.792131 2.927800 5.250358 5.865159 6.637050 2.966118 2.155940 2.728107 1.094932 4.506134 2.798458 2.164480 3.479334 2.969408 2.766073 4.155955 3.737251 5.777613 4.246230 6.623040 3.062057 2.682322 3.785383 1.761563 0.000000 4.100544 6.595128 3.341128 2.634665 2.074311 3.283200 3.966649 2.144860 4.345445 3.904273 5.268032 1.089631 2.718163 6.601649 3.550311 3.298488 7.669520 4.615074 4.418041 2.721402 4.957694 4.139472 5.071152 4.682368 4.102349 5.604384 4.965129 0.000000 2.755825 6.674617 2.730924 3.358198 2.067529 2.579613 4.233616 2.181528 4.103720 4.273910 5.025330 1.086693 2.763685 6.470955 2.986311 3.917285 7.527757 4.220961 4.930436 3.327560 5.035240 3.812672 4.635047 5.237185 4.475691 5.035050 4.967386 1.771721 0.000000 6.581344 8.063431 4.164772 4.039151 6.286926 6.736136 6.923784 4.655866 2.774139 2.949101 2.162750 6.070286 5.078228 1.095714 5.913219 5.161053 2.158013 6.679661 6.017340 6.406552 6.706958 7.070297 3.011201 2.339736 3.610742 3.066144 2.525319 6.588499 6.724093 0.000000 6.232866 8.551150 4.044532 4.814313 6.472803 6.582608 7.146258 5.001033 2.769755 3.660719 2.156447 6.336824 5.495445 1.096313 6.014190 5.955282 2.162026 6.849065 6.799832 6.813192 7.189771 6.971231 2.504749 3.529894 4.162168 2.495667 3.064210 7.082908 6.773636 1.756060 0.000000 4.916226 4.865040 3.835395 2.305619 4.657555 5.824383 6.190111 2.698444 3.973710 3.412522 3.992756 3.623912 2.138324 5.034743 3.368292 1.080866 5.644555 3.857143 2.135309 4.951613 3.366209 6.574042 5.047671 3.429309 4.269042 4.602211 3.110105 3.322704 4.312999 4.875476 5.928472 0.000000 7.621521 8.394308 5.926668 6.231246 8.463207 8.797408 9.288608 6.554360 4.718066 5.320126 3.496133 8.056567 6.562537 2.180707 7.015022 6.577559 1.093861 7.431602 7.019087 8.768135 7.418866 9.264366 4.838614 4.775808 6.047246 3.785209 3.776027 8.612071 8.518588 2.501371 2.504964 6.535095 0.000000 6.588352 6.692849 5.208850 5.278762 7.739002 8.271109 8.872549 5.540829 4.223502 4.734421 2.804592 7.082178 5.236735 2.176618 5.686476 5.057189 1.094851 5.941615 5.339178 8.129017 5.763359 8.902607 4.728995 4.206011 5.677094 3.152556 2.581632 7.502079 7.532831 2.518340 3.077441 5.088907 1.768940 0.000000 6.237761 7.273270 5.114576 5.899092 7.894858 8.149121 9.052483 5.837465 4.222941 5.213332 2.800000 7.315612 5.645016 2.177090 5.791379 5.870108 1.094861 6.130695 6.211455 8.458893 6.319810 8.827601 4.424706 4.974682 6.048704 2.596102 3.113229 7.944635 7.579235 3.074726 2.524574 6.111641 1.769000 1.767910 0.000000 2.783629 2.862188 5.061392 5.830454 6.617728 7.108219 8.775588 4.742041 5.933415 6.647527 5.490660 5.253189 3.419245 6.837951 2.152923 3.857633 6.928803 1.081346 3.403017 7.729316 2.153837 8.375327 6.721801 7.107645 7.501415 4.984897 4.972527 5.431591 4.787008 7.468284 7.450505 4.938482 8.003290 6.577596 6.554820 0.000000 5.626345 2.879255 5.679968 4.699986 6.796240 7.893823 8.540760 4.688385 5.901335 5.694567 5.403871 5.521202 3.419540 6.364623 3.862478 2.152985 6.418022 3.403224 1.082091 7.267690 2.154282 8.809419 6.985921 5.589679 6.649103 5.716279 4.343566 5.134044 5.869886 6.392060 7.370773 2.466030 7.312706 5.586033 6.688628 4.298855 0.000000 6.228791 8.844147 4.191632 2.878405 2.129830 3.236455 2.152887 3.439656 4.566524 3.498083 5.844156 2.834204 4.655096 6.754690 5.792918 5.004916 8.083966 6.965981 6.313040 1.077643 7.168954 3.156360 4.983220 4.147192 3.029641 6.500183 5.777873 2.670830 3.796239 6.395206 7.069364 4.486985 8.804675 8.060235 8.611816 7.861412 6.814228 0.000000 6.563477 11.114463 4.830329 5.460790 3.135209 2.099340 2.153981 5.218885 5.371282 5.290038 6.861697 4.482046 6.659666 7.668799 7.215289 7.693113 9.139641 8.594081 9.001976 3.141245 9.382068 1.078800 4.982377 6.255127 4.503389 7.079207 7.399249 5.176829 4.668772 7.675131 7.393044 7.597292 9.787191 9.578288 9.356478 9.147140 9.820369 4.169398 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3265288 0.1590009 0.1304617 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= 2.41D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.43D-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= 616 615 615 615 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26362223399 -1817.26362223 1 1.811337995629e+03 -8.583558631424e+03 2.801183370366e+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. PT1117.800S Wed Sep 8 17:17:25 2021 GINC-CIBELES2-305 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF121 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2636222 RMSD=4.683e-09 Dipole=-0.9458116,-0.8331686,-1.7064693 Quadrupole=9.8962008,-15.1592837,5.2630829,-9.0332144,-0.95755,-1.5885857 PG=C01 [X(C15H17Cl2N3O2)] 0 0.5759795772 -1.0523384438 2.4937955967 0 0.490961314 -5.3370937911 -0.760632655 0 -0.5516641198 1.1924247786 0.755780777 0 0.0791663334 1.3008371306 -1.4243581675 0 1.8534007083 2.6937931369 0.3445319375 0 1.6412592499 3.3461824995 1.5223949101 0 1.8428626487 4.8241725816 -0.1778689758 0 0.4198808579 0.7328281464 -0.1633648828 0 -1.7401168842 1.5661358663 0.0132044585 0 -1.1253267308 2.0852080182 -1.2823681141 0 -2.70168275 0.3922889378 -0.1504348132 0 1.8149521412 1.2460722945 0.2447479653 0 0.4460760741 -0.801291277 -0.2729853122 0 -4.0731190382 0.8231043469 -0.6793840999 0 0.506837794 -1.6559621629 0.8349651677 0 0.4243379161 -1.3979627903 -1.5374320259 0 -5.0270083672 -0.3614840109 -0.8447181947 0 0.5187576451 -3.0421218319 0.697661748 0 0.4406065263 -2.7773665315 -1.708388837 0 1.9591982218 3.5901470692 -0.6514124178 0 0.481654553 -3.5846495321 -0.5793939886 0 1.6490168801 4.6147262358 1.1548291737 0 -2.2110895381 2.3673984807 0.5847155599 0 -1.7479363639 1.9150311813 -2.1602298646 0 -0.8598841395 3.142899879 -1.2100466586 0 -2.818504431 -0.0854748791 0.8279244756 0 -2.2610466434 -0.3521044132 -0.8216979631 0 2.5256883648 0.9316551183 -0.5189877163 0 2.1181980932 0.8313303118 1.2023144731 0 -3.9539859655 1.3325657731 -1.6421125838 0 -4.5098511754 1.5565593558 0.0085193551 0 0.3814137911 -0.7614704843 -2.4099603088 0 -6.0030877592 -0.0377574482 -1.2175484531 0 -4.6236531029 -1.0934316164 -1.5520065128 0 -5.1854787607 -0.8738194232 0.1098085198 0 0.5559399189 -3.6785231801 1.5711140975 0 0.416751084 -3.210143841 -2.6998809189 0 2.12916011 3.3055824752 -1.6768153056 0 1.5172030747 5.4131126832 1.868280894 Gaussian 16 8-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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_RR/water/CONF12 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF121 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 2153.8143643352 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 -0.0474632052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381232 0.000000 3.054707 6.783892 0.000000 4.597411 6.683729 2.272159 0.000000 4.503847 8.220266 2.864886 2.866567 0.000000 4.628761 9.051778 3.167851 3.912407 1.363076 0.000000 6.578462 10.267355 4.449163 4.132584 2.193520 2.261857 0.000000 3.204947 6.099650 1.414199 1.424368 2.481597 3.341133 4.331765 0.000000 4.286495 7.295966 1.450345 2.333830 3.780841 4.108519 4.846551 2.321889 0.000000 5.195965 7.614142 2.297869 1.444369 3.448187 4.136514 4.187122 2.338539 1.525094 0.000000 4.452187 6.587195 2.466581 3.190840 5.127446 5.512258 6.347853 3.140110 1.526206 2.575295 0.000000 3.446152 6.789832 2.421757 2.408706 1.451665 2.464349 3.603080 1.541493 3.576950 3.417817 4.613578 0.000000 2.781183 4.562162 2.455351 2.424712 3.818050 4.674761 5.797060 1.538254 3.235128 3.438028 3.368685 2.516658 0.000000 5.932999 7.667168 3.820568 4.245549 6.298533 6.623283 7.159532 4.523436 2.544538 3.262817 1.531740 5.975141 4.819434 0.000000 1.766596 4.012096 3.039738 3.745678 4.579752 5.175029 6.693500 2.590472 4.013230 4.598197 3.932041 3.237487 1.400610 5.423562 0.000000 4.048858 4.015546 3.594651 2.723132 4.725090 5.774976 6.524998 2.535419 3.984372 3.820863 3.860151 3.478634 1.398326 5.088861 2.387810 0.000000 6.558691 7.430461 5.000494 5.401140 7.621618 7.988480 8.633125 5.597353 3.905817 4.626117 2.541130 7.112215 5.520413 1.529866 5.926252 5.592076 0.000000 2.681158 2.719245 4.368131 4.853607 5.899720 6.538396 8.024861 3.873163 5.177551 5.736989 4.783898 4.502650 2.443105 6.158048 1.392994 2.776296 6.349825 0.000000 4.544491 2.730015 4.776607 4.104029 6.011993 7.026904 7.879861 3.835231 5.156108 5.126234 4.727359 4.678849 2.442394 5.864807 2.780393 1.390052 6.039638 2.421835 0.000000 5.775664 9.047833 3.746157 3.061520 1.344079 2.210439 1.326875 3.282066 4.268872 3.489590 5.674600 2.513682 4.660201 6.636728 5.642724 5.293587 8.028688 6.919672 6.630878 0.000000 3.983214 1.761816 5.066644 4.974328 6.492624 7.334755 8.527743 4.337915 5.640747 5.934968 5.112111 5.078658 2.800399 6.339105 2.391836 2.388037 6.387845 1.388015 1.388532 7.325710 0.000000 5.921137 10.200432 4.088323 4.483135 2.094836 1.320745 1.362912 4.279900 4.699302 4.476089 6.201716 3.493367 5.728784 7.105179 6.381882 6.700786 8.563304 7.753310 8.018810 2.099639 8.461680 0.000000 4.806968 8.274675 2.040470 3.227879 4.084642 4.083853 4.801229 3.186448 1.091083 2.178190 2.163836 4.193085 4.223361 2.729459 4.861809 5.062305 4.173665 6.060341 6.225627 4.518233 6.635729 4.502881 0.000000 5.988808 7.717827 3.233627 2.063261 4.455326 5.205436 5.028588 3.175611 2.201274 1.089607 2.695858 4.350356 3.969104 2.965077 5.177566 4.010309 4.203023 6.154577 5.197353 4.338824 6.141385 5.460518 2.820261 0.000000 5.777558 8.598666 2.786365 2.078687 3.159165 3.709889 3.346178 2.922634 2.181132 1.092887 3.475753 3.587357 4.259138 3.998491 5.392502 4.730311 5.457023 6.617741 6.081873 2.908492 6.888931 3.748799 2.376622 1.788616 0.000000 3.902880 6.407463 2.603228 3.923154 5.457536 5.669925 6.844312 3.484166 2.134129 3.468725 1.095031 4.856133 3.518790 2.161378 3.677551 4.222980 2.784134 4.460499 4.929601 6.206857 5.011568 6.492881 2.538640 3.751960 4.290912 0.000000 4.419451 5.694506 2.792131 2.927800 5.250358 5.865159 6.637050 2.966118 2.155940 2.728107 1.094932 4.506134 2.798458 2.164480 3.479334 2.969408 2.766073 4.155955 3.737251 5.777613 4.246230 6.623040 3.062057 2.682322 3.785383 1.761563 0.000000 4.100544 6.595128 3.341128 2.634665 2.074311 3.283200 3.966649 2.144860 4.345445 3.904273 5.268032 1.089631 2.718163 6.601649 3.550311 3.298488 7.669520 4.615074 4.418041 2.721402 4.957694 4.139472 5.071152 4.682368 4.102349 5.604384 4.965129 0.000000 2.755825 6.674617 2.730924 3.358198 2.067529 2.579613 4.233616 2.181528 4.103720 4.273910 5.025330 1.086693 2.763685 6.470955 2.986311 3.917285 7.527757 4.220961 4.930436 3.327560 5.035240 3.812672 4.635047 5.237185 4.475691 5.035050 4.967386 1.771721 0.000000 6.581344 8.063431 4.164772 4.039151 6.286926 6.736136 6.923784 4.655866 2.774139 2.949101 2.162750 6.070286 5.078228 1.095714 5.913219 5.161053 2.158013 6.679661 6.017340 6.406552 6.706958 7.070297 3.011201 2.339736 3.610742 3.066144 2.525319 6.588499 6.724093 0.000000 6.232866 8.551150 4.044532 4.814313 6.472803 6.582608 7.146258 5.001033 2.769755 3.660719 2.156447 6.336824 5.495445 1.096313 6.014190 5.955282 2.162026 6.849065 6.799832 6.813192 7.189771 6.971231 2.504749 3.529894 4.162168 2.495667 3.064210 7.082908 6.773636 1.756060 0.000000 4.916226 4.865040 3.835395 2.305619 4.657555 5.824383 6.190111 2.698444 3.973710 3.412522 3.992756 3.623912 2.138324 5.034743 3.368292 1.080866 5.644555 3.857143 2.135309 4.951613 3.366209 6.574042 5.047671 3.429309 4.269042 4.602211 3.110105 3.322704 4.312999 4.875476 5.928472 0.000000 7.621521 8.394308 5.926668 6.231246 8.463207 8.797408 9.288608 6.554360 4.718066 5.320126 3.496133 8.056567 6.562537 2.180707 7.015022 6.577559 1.093861 7.431602 7.019087 8.768135 7.418866 9.264366 4.838614 4.775808 6.047246 3.785209 3.776027 8.612071 8.518588 2.501371 2.504964 6.535095 0.000000 6.588352 6.692849 5.208850 5.278762 7.739002 8.271109 8.872549 5.540829 4.223502 4.734421 2.804592 7.082178 5.236735 2.176618 5.686476 5.057189 1.094851 5.941615 5.339178 8.129017 5.763359 8.902607 4.728995 4.206011 5.677094 3.152556 2.581632 7.502079 7.532831 2.518340 3.077441 5.088907 1.768940 0.000000 6.237761 7.273270 5.114576 5.899092 7.894858 8.149121 9.052483 5.837465 4.222941 5.213332 2.800000 7.315612 5.645016 2.177090 5.791379 5.870108 1.094861 6.130695 6.211455 8.458893 6.319810 8.827601 4.424706 4.974682 6.048704 2.596102 3.113229 7.944635 7.579235 3.074726 2.524574 6.111641 1.769000 1.767910 0.000000 2.783629 2.862188 5.061392 5.830454 6.617728 7.108219 8.775588 4.742041 5.933415 6.647527 5.490660 5.253189 3.419245 6.837951 2.152923 3.857633 6.928803 1.081346 3.403017 7.729316 2.153837 8.375327 6.721801 7.107645 7.501415 4.984897 4.972527 5.431591 4.787008 7.468284 7.450505 4.938482 8.003290 6.577596 6.554820 0.000000 5.626345 2.879255 5.679968 4.699986 6.796240 7.893823 8.540760 4.688385 5.901335 5.694567 5.403871 5.521202 3.419540 6.364623 3.862478 2.152985 6.418022 3.403224 1.082091 7.267690 2.154282 8.809419 6.985921 5.589679 6.649103 5.716279 4.343566 5.134044 5.869886 6.392060 7.370773 2.466030 7.312706 5.586033 6.688628 4.298855 0.000000 6.228791 8.844147 4.191632 2.878405 2.129830 3.236455 2.152887 3.439656 4.566524 3.498083 5.844156 2.834204 4.655096 6.754690 5.792918 5.004916 8.083966 6.965981 6.313040 1.077643 7.168954 3.156360 4.983220 4.147192 3.029641 6.500183 5.777873 2.670830 3.796239 6.395206 7.069364 4.486985 8.804675 8.060235 8.611816 7.861412 6.814228 0.000000 6.563477 11.114463 4.830329 5.460790 3.135209 2.099340 2.153981 5.218885 5.371282 5.290038 6.861697 4.482046 6.659666 7.668799 7.215289 7.693113 9.139641 8.594081 9.001976 3.141245 9.382068 1.078800 4.982377 6.255127 4.503389 7.079207 7.399249 5.176829 4.668772 7.675131 7.393044 7.597292 9.787191 9.578288 9.356478 9.147140 9.820369 4.169398 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3265288 0.1590009 0.1304617 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= 2.41D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.43D-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= 616 615 615 615 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26362223399 -1817.26362223 1 1.811337995629e+03 -8.583558631423e+03 2.801183370366e+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 5.0071 247.61 0.0033 0.000 87 90 0.14700 88 90 -0.38745 88 91 0.13975 89 90 0.19805 89 91 0.51212 -1817.07961335 2 Singlet-A 5.4823 226.15 0.1484 0.000 87 90 -0.26561 88 91 0.25162 89 90 0.55643 89 91 -0.19748 3 Singlet-A 5.5304 224.19 0.0116 0.000 85 90 -0.10905 86 90 0.18189 87 90 0.51690 88 90 0.34085 88 91 0.16035 89 90 0.19468 4 Singlet-A 5.6485 219.50 0.0298 0.000 86 91 0.19659 87 91 0.56436 88 91 0.33230 89 90 -0.12113 5 Singlet-A 5.7491 215.66 0.0023 0.000 89 92 0.49964 89 93 0.47820 6 Singlet-A 5.9129 209.69 0.0038 0.000 85 90 0.45997 86 90 0.49997 87 90 -0.12441 7 Singlet-A 6.0018 206.58 0.3511 0.000 85 90 -0.19237 85 91 -0.12574 86 90 0.17747 87 90 -0.22380 87 91 0.15133 88 90 0.23859 88 91 -0.16183 88 92 0.26986 88 93 0.26472 89 91 0.25156 89 93 0.10413 8 Singlet-A 6.0106 206.28 0.1316 0.000 85 90 0.17235 85 91 0.10940 87 90 0.18887 87 92 -0.14699 87 93 -0.12611 88 90 -0.20545 88 92 0.38370 88 93 0.34966 89 91 -0.19968 9 Singlet-A 6.0533 204.82 0.0107 0.000 85 90 -0.17621 85 91 0.44651 86 90 0.16245 86 91 0.44924 88 91 -0.14744 10 Singlet-A 6.0616 204.54 0.1678 0.000 86 90 -0.19370 86 91 0.28215 87 90 -0.11714 87 91 -0.30981 88 90 0.22989 88 91 0.32339 88 93 0.10900 89 90 -0.18614 89 91 0.20116 PT48263.600S Wed Sep 8 17:51:07 2021 GINC-CIBELES2-305 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF121 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2636222 RMSD=4.469e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.5759795772 -1.0523384438 2.4937955967 0 0.490961314 -5.3370937911 -0.760632655 0 -0.5516641198 1.1924247786 0.755780777 0 0.0791663334 1.3008371306 -1.4243581675 0 1.8534007083 2.6937931369 0.3445319375 0 1.6412592499 3.3461824995 1.5223949101 0 1.8428626487 4.8241725816 -0.1778689758 0 0.4198808579 0.7328281464 -0.1633648828 0 -1.7401168842 1.5661358663 0.0132044585 0 -1.1253267308 2.0852080182 -1.2823681141 0 -2.70168275 0.3922889378 -0.1504348132 0 1.8149521412 1.2460722945 0.2447479653 0 0.4460760741 -0.801291277 -0.2729853122 0 -4.0731190382 0.8231043469 -0.6793840999 0 0.506837794 -1.6559621629 0.8349651677 0 0.4243379161 -1.3979627903 -1.5374320259 0 -5.0270083672 -0.3614840109 -0.8447181947 0 0.5187576451 -3.0421218319 0.697661748 0 0.4406065263 -2.7773665315 -1.708388837 0 1.9591982218 3.5901470692 -0.6514124178 0 0.481654553 -3.5846495321 -0.5793939886 0 1.6490168801 4.6147262358 1.1548291737 0 -2.2110895381 2.3673984807 0.5847155599 0 -1.7479363639 1.9150311813 -2.1602298646 0 -0.8598841395 3.142899879 -1.2100466586 0 -2.818504431 -0.0854748791 0.8279244756 0 -2.2610466434 -0.3521044132 -0.8216979631 0 2.5256883648 0.9316551183 -0.5189877163 0 2.1181980932 0.8313303118 1.2023144731 0 -3.9539859655 1.3325657731 -1.6421125838 0 -4.5098511754 1.5565593558 0.0085193551 0 0.3814137911 -0.7614704843 -2.4099603088 0 -6.0030877592 -0.0377574482 -1.2175484531 0 -4.6236531029 -1.0934316164 -1.5520065128 0 -5.1854787607 -0.8738194232 0.1098085198 0 0.5559399189 -3.6785231801 1.5711140975 0 0.416751084 -3.210143841 -2.6998809189 0 2.12916011 3.3055824752 -1.6768153056 0 1.5172030747 5.4131126832 1.868280894 Gaussian 16 8-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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_RR/water/CONF12 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF121 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 2153.8143643352 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 -0.0474632052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381232 0.000000 3.054707 6.783892 0.000000 4.597411 6.683729 2.272159 0.000000 4.503847 8.220266 2.864886 2.866567 0.000000 4.628761 9.051778 3.167851 3.912407 1.363076 0.000000 6.578462 10.267355 4.449163 4.132584 2.193520 2.261857 0.000000 3.204947 6.099650 1.414199 1.424368 2.481597 3.341133 4.331765 0.000000 4.286495 7.295966 1.450345 2.333830 3.780841 4.108519 4.846551 2.321889 0.000000 5.195965 7.614142 2.297869 1.444369 3.448187 4.136514 4.187122 2.338539 1.525094 0.000000 4.452187 6.587195 2.466581 3.190840 5.127446 5.512258 6.347853 3.140110 1.526206 2.575295 0.000000 3.446152 6.789832 2.421757 2.408706 1.451665 2.464349 3.603080 1.541493 3.576950 3.417817 4.613578 0.000000 2.781183 4.562162 2.455351 2.424712 3.818050 4.674761 5.797060 1.538254 3.235128 3.438028 3.368685 2.516658 0.000000 5.932999 7.667168 3.820568 4.245549 6.298533 6.623283 7.159532 4.523436 2.544538 3.262817 1.531740 5.975141 4.819434 0.000000 1.766596 4.012096 3.039738 3.745678 4.579752 5.175029 6.693500 2.590472 4.013230 4.598197 3.932041 3.237487 1.400610 5.423562 0.000000 4.048858 4.015546 3.594651 2.723132 4.725090 5.774976 6.524998 2.535419 3.984372 3.820863 3.860151 3.478634 1.398326 5.088861 2.387810 0.000000 6.558691 7.430461 5.000494 5.401140 7.621618 7.988480 8.633125 5.597353 3.905817 4.626117 2.541130 7.112215 5.520413 1.529866 5.926252 5.592076 0.000000 2.681158 2.719245 4.368131 4.853607 5.899720 6.538396 8.024861 3.873163 5.177551 5.736989 4.783898 4.502650 2.443105 6.158048 1.392994 2.776296 6.349825 0.000000 4.544491 2.730015 4.776607 4.104029 6.011993 7.026904 7.879861 3.835231 5.156108 5.126234 4.727359 4.678849 2.442394 5.864807 2.780393 1.390052 6.039638 2.421835 0.000000 5.775664 9.047833 3.746157 3.061520 1.344079 2.210439 1.326875 3.282066 4.268872 3.489590 5.674600 2.513682 4.660201 6.636728 5.642724 5.293587 8.028688 6.919672 6.630878 0.000000 3.983214 1.761816 5.066644 4.974328 6.492624 7.334755 8.527743 4.337915 5.640747 5.934968 5.112111 5.078658 2.800399 6.339105 2.391836 2.388037 6.387845 1.388015 1.388532 7.325710 0.000000 5.921137 10.200432 4.088323 4.483135 2.094836 1.320745 1.362912 4.279900 4.699302 4.476089 6.201716 3.493367 5.728784 7.105179 6.381882 6.700786 8.563304 7.753310 8.018810 2.099639 8.461680 0.000000 4.806968 8.274675 2.040470 3.227879 4.084642 4.083853 4.801229 3.186448 1.091083 2.178190 2.163836 4.193085 4.223361 2.729459 4.861809 5.062305 4.173665 6.060341 6.225627 4.518233 6.635729 4.502881 0.000000 5.988808 7.717827 3.233627 2.063261 4.455326 5.205436 5.028588 3.175611 2.201274 1.089607 2.695858 4.350356 3.969104 2.965077 5.177566 4.010309 4.203023 6.154577 5.197353 4.338824 6.141385 5.460518 2.820261 0.000000 5.777558 8.598666 2.786365 2.078687 3.159165 3.709889 3.346178 2.922634 2.181132 1.092887 3.475753 3.587357 4.259138 3.998491 5.392502 4.730311 5.457023 6.617741 6.081873 2.908492 6.888931 3.748799 2.376622 1.788616 0.000000 3.902880 6.407463 2.603228 3.923154 5.457536 5.669925 6.844312 3.484166 2.134129 3.468725 1.095031 4.856133 3.518790 2.161378 3.677551 4.222980 2.784134 4.460499 4.929601 6.206857 5.011568 6.492881 2.538640 3.751960 4.290912 0.000000 4.419451 5.694506 2.792131 2.927800 5.250358 5.865159 6.637050 2.966118 2.155940 2.728107 1.094932 4.506134 2.798458 2.164480 3.479334 2.969408 2.766073 4.155955 3.737251 5.777613 4.246230 6.623040 3.062057 2.682322 3.785383 1.761563 0.000000 4.100544 6.595128 3.341128 2.634665 2.074311 3.283200 3.966649 2.144860 4.345445 3.904273 5.268032 1.089631 2.718163 6.601649 3.550311 3.298488 7.669520 4.615074 4.418041 2.721402 4.957694 4.139472 5.071152 4.682368 4.102349 5.604384 4.965129 0.000000 2.755825 6.674617 2.730924 3.358198 2.067529 2.579613 4.233616 2.181528 4.103720 4.273910 5.025330 1.086693 2.763685 6.470955 2.986311 3.917285 7.527757 4.220961 4.930436 3.327560 5.035240 3.812672 4.635047 5.237185 4.475691 5.035050 4.967386 1.771721 0.000000 6.581344 8.063431 4.164772 4.039151 6.286926 6.736136 6.923784 4.655866 2.774139 2.949101 2.162750 6.070286 5.078228 1.095714 5.913219 5.161053 2.158013 6.679661 6.017340 6.406552 6.706958 7.070297 3.011201 2.339736 3.610742 3.066144 2.525319 6.588499 6.724093 0.000000 6.232866 8.551150 4.044532 4.814313 6.472803 6.582608 7.146258 5.001033 2.769755 3.660719 2.156447 6.336824 5.495445 1.096313 6.014190 5.955282 2.162026 6.849065 6.799832 6.813192 7.189771 6.971231 2.504749 3.529894 4.162168 2.495667 3.064210 7.082908 6.773636 1.756060 0.000000 4.916226 4.865040 3.835395 2.305619 4.657555 5.824383 6.190111 2.698444 3.973710 3.412522 3.992756 3.623912 2.138324 5.034743 3.368292 1.080866 5.644555 3.857143 2.135309 4.951613 3.366209 6.574042 5.047671 3.429309 4.269042 4.602211 3.110105 3.322704 4.312999 4.875476 5.928472 0.000000 7.621521 8.394308 5.926668 6.231246 8.463207 8.797408 9.288608 6.554360 4.718066 5.320126 3.496133 8.056567 6.562537 2.180707 7.015022 6.577559 1.093861 7.431602 7.019087 8.768135 7.418866 9.264366 4.838614 4.775808 6.047246 3.785209 3.776027 8.612071 8.518588 2.501371 2.504964 6.535095 0.000000 6.588352 6.692849 5.208850 5.278762 7.739002 8.271109 8.872549 5.540829 4.223502 4.734421 2.804592 7.082178 5.236735 2.176618 5.686476 5.057189 1.094851 5.941615 5.339178 8.129017 5.763359 8.902607 4.728995 4.206011 5.677094 3.152556 2.581632 7.502079 7.532831 2.518340 3.077441 5.088907 1.768940 0.000000 6.237761 7.273270 5.114576 5.899092 7.894858 8.149121 9.052483 5.837465 4.222941 5.213332 2.800000 7.315612 5.645016 2.177090 5.791379 5.870108 1.094861 6.130695 6.211455 8.458893 6.319810 8.827601 4.424706 4.974682 6.048704 2.596102 3.113229 7.944635 7.579235 3.074726 2.524574 6.111641 1.769000 1.767910 0.000000 2.783629 2.862188 5.061392 5.830454 6.617728 7.108219 8.775588 4.742041 5.933415 6.647527 5.490660 5.253189 3.419245 6.837951 2.152923 3.857633 6.928803 1.081346 3.403017 7.729316 2.153837 8.375327 6.721801 7.107645 7.501415 4.984897 4.972527 5.431591 4.787008 7.468284 7.450505 4.938482 8.003290 6.577596 6.554820 0.000000 5.626345 2.879255 5.679968 4.699986 6.796240 7.893823 8.540760 4.688385 5.901335 5.694567 5.403871 5.521202 3.419540 6.364623 3.862478 2.152985 6.418022 3.403224 1.082091 7.267690 2.154282 8.809419 6.985921 5.589679 6.649103 5.716279 4.343566 5.134044 5.869886 6.392060 7.370773 2.466030 7.312706 5.586033 6.688628 4.298855 0.000000 6.228791 8.844147 4.191632 2.878405 2.129830 3.236455 2.152887 3.439656 4.566524 3.498083 5.844156 2.834204 4.655096 6.754690 5.792918 5.004916 8.083966 6.965981 6.313040 1.077643 7.168954 3.156360 4.983220 4.147192 3.029641 6.500183 5.777873 2.670830 3.796239 6.395206 7.069364 4.486985 8.804675 8.060235 8.611816 7.861412 6.814228 0.000000 6.563477 11.114463 4.830329 5.460790 3.135209 2.099340 2.153981 5.218885 5.371282 5.290038 6.861697 4.482046 6.659666 7.668799 7.215289 7.693113 9.139641 8.594081 9.001976 3.141245 9.382068 1.078800 4.982377 6.255127 4.503389 7.079207 7.399249 5.176829 4.668772 7.675131 7.393044 7.597292 9.787191 9.578288 9.356478 9.147140 9.820369 4.169398 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3265288 0.1590009 0.1304617 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= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.61D-07 NBFU= 1024 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= 1131 1131 1131 1131 1131 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26819824557 -1817.33375044218 -0.065552196615 -1817.33368032085 0.000070121336 -1817.33421420191 -0.000533881066 -1817.33424753573 -0.000033333814 -1817.33425155817 -0.000004022445 -1817.33425199383 -0.000000435663 -1817.33425202594 -0.000000032101 -1817.33425203100 -0.000000005069 -1817.33425203134 -0.000000000333 -1817.33425203159 -0.000000000257 -1817.33425203122 0.000000000374 -1817.33425203148 -0.000000000256 -1817.33425203 13 1.811020480678e+03 -8.583680272358e+03 2.801551896453e+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. PT44332.800S Wed Sep 8 18:22:02 2021 GINC-CIBELES2-305 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF121 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.334252 RMSD=2.009e-09 Dipole=-0.9075803,-0.8134068,-1.6843028 Quadrupole=9.8635054,-15.2295003,5.3659949,-8.8706997,-1.0841131,-1.6091247 PG=C01 [X(C15H17Cl2N3O2)] 0 0.5759795772 -1.0523384438 2.4937955967 0 0.490961314 -5.3370937911 -0.760632655 0 -0.5516641198 1.1924247786 0.755780777 0 0.0791663334 1.3008371306 -1.4243581675 0 1.8534007083 2.6937931369 0.3445319375 0 1.6412592499 3.3461824995 1.5223949101 0 1.8428626487 4.8241725816 -0.1778689758 0 0.4198808579 0.7328281464 -0.1633648828 0 -1.7401168842 1.5661358663 0.0132044585 0 -1.1253267308 2.0852080182 -1.2823681141 0 -2.70168275 0.3922889378 -0.1504348132 0 1.8149521412 1.2460722945 0.2447479653 0 0.4460760741 -0.801291277 -0.2729853122 0 -4.0731190382 0.8231043469 -0.6793840999 0 0.506837794 -1.6559621629 0.8349651677 0 0.4243379161 -1.3979627903 -1.5374320259 0 -5.0270083672 -0.3614840109 -0.8447181947 0 0.5187576451 -3.0421218319 0.697661748 0 0.4406065263 -2.7773665315 -1.708388837 0 1.9591982218 3.5901470692 -0.6514124178 0 0.481654553 -3.5846495321 -0.5793939886 0 1.6490168801 4.6147262358 1.1548291737 0 -2.2110895381 2.3673984807 0.5847155599 0 -1.7479363639 1.9150311813 -2.1602298646 0 -0.8598841395 3.142899879 -1.2100466586 0 -2.818504431 -0.0854748791 0.8279244756 0 -2.2610466434 -0.3521044132 -0.8216979631 0 2.5256883648 0.9316551183 -0.5189877163 0 2.1181980932 0.8313303118 1.2023144731 0 -3.9539859655 1.3325657731 -1.6421125838 0 -4.5098511754 1.5565593558 0.0085193551 0 0.3814137911 -0.7614704843 -2.4099603088 0 -6.0030877592 -0.0377574482 -1.2175484531 0 -4.6236531029 -1.0934316164 -1.5520065128 0 -5.1854787607 -0.8738194232 0.1098085198 0 0.5559399189 -3.6785231801 1.5711140975 0 0.416751084 -3.210143841 -2.6998809189 0 2.12916011 3.3055824752 -1.6768153056 0 1.5172030747 5.4131126832 1.868280894