Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF20 octanol EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556848/Gau-115537.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556848/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF20/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 etaconazole_RR CONF20 octanol 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7331 1.7278 1.3935 1.4229 1.399 1.4185 1.3354 1.4382 1.3362 1.3081 1.3108 1.3487 1.5367 1.527 1.5222 1.522 1.093 1.0913 1.0942 1.0888 1.0888 1.394 1.392 1.5217 1.0943 1.0927 1.0917 1.09 1.0917 1.3871 1.3844 1.0804 1.3833 1.0811 1.3832 1.0811 1.0785 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.2231 109.6567 121.7968 109.8298 128.2062 102.6381 102.556 106.9114 109.0546 112.2554 109.3578 109.6284 109.5681 101.5294 112.4371 106.9336 114.5124 111.4664 109.5296 103.4011 108.8931 110.6485 113.5512 112.1327 108.1295 111.1405 108.3781 108.7776 109.8495 110.9344 107.658 123.0539 119.7894 117.1429 111.6481 110.3713 108.5294 109.8922 109.5721 106.6902 112.1435 110.9507 111.3414 107.1434 107.5167 107.5119 122.0011 116.1364 121.8616 122.2054 119.5672 118.2267 119.022 120.2403 120.7377 118.8652 120.103 121.0318 110.0815 123.1204 126.7932 119.1797 119.9222 120.898 114.8899 121.784 123.3245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 18.3099 136.4445 -101.9407 -29.1094 93.734 -146.0152 1.7897 -116.1466 123.708 -19.2874 -140.3305 100.9558 176.2991 0.6366 -91.5517 29.2511 146.0309 83.2536 -155.9436 -39.1639 -0.7282 -179.9728 -176.036 4.7194 -0.3589 179.1962 0.4661 179.6761 -0.0586 -179.606 -57.4398 -177.3723 63.7208 59.1463 -60.7862 -179.6931 179.3286 59.3961 -59.5108 -47.1886 134.202 -165.8507 15.5399 74.1322 -104.4772 28.7249 146.5622 -90.5004 -92.6831 25.1542 148.0916 142.2801 -99.8826 23.0549 168.5529 -68.9082 47.6792 -76.2363 46.3026 162.89 49.8139 172.3529 -71.0597 0.2465 -179.3991 178.8903 -0.7553 179.4039 -0.9002 0.7136 -179.5905 60.211 179.9845 -60.3113 -62.6017 57.1718 176.876 -179.5249 -59.7514 59.9528 -179.3838 0.7003 0.2815 -179.6344 -0.1962 179.7195 -179.896 0.0197 -179.8763 0.2712 0.0392 -179.8133 179.8353 -0.3132 -0.0796 179.7719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2029.9532000832 36 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= 568 RedAO= T EigKep= 2.49D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.40D-07 NBFU= 565 Berny optimization. local minimum Step number 17 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00331 0.00379 0.00501 0.00518 0.00680 0.01036 0.01556 0.01840 0.02200 0.02252 0.02277 0.02284 0.02302 0.02305 0.02329 0.02628 0.02654 0.03587 0.03699 0.03856 0.04224 0.04511 0.04927 0.05030 0.05235 0.05469 0.05513 0.05605 0.05626 0.05867 0.07049 0.07717 0.08310 0.08910 0.09474 0.10184 0.11189 0.11352 0.12203 0.12846 0.14578 0.15805 0.15956 0.15997 0.16000 0.16001 0.16009 0.16036 0.16100 0.16698 0.19453 0.19673 0.21629 0.22185 0.22451 0.23055 0.23476 0.24602 0.24656 0.25003 0.25123 0.26611 0.27500 0.28858 0.29611 0.30239 0.30548 0.32273 0.32509 0.34334 0.34404 0.34468 0.34518 0.34626 0.34639 0.34780 0.34885 0.35007 0.35363 0.35820 0.35868 0.36029 0.36144 0.36201 0.38280 0.39287 0.39583 0.40590 0.41745 0.43392 0.45259 0.45941 0.47936 0.48258 0.48919 0.51378 0.53420 0.55494 0.56086 0.61000 0.63615 -5.76049761e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.33896 3.32932 2.67965 2.73726 2.68444 2.72134 2.57162 2.74284 2.54387 2.49638 2.50404 2.57498 2.91791 2.90201 2.88022 2.88582 2.06357 2.05918 2.06662 2.05735 2.05671 2.64733 2.64330 2.89127 2.06909 2.06815 2.06791 2.06621 2.06931 2.63287 2.62672 2.04336 2.62307 2.04367 2.62412 2.04537 2.03756 2.03997 1.89787 1.89784 2.12643 1.91157 2.24182 1.79339 1.79643 1.86023 1.90186 1.96038 1.91064 1.90945 1.92001 1.76243 1.94525 1.85289 2.00980 1.95114 1.93005 1.79778 1.88238 1.91828 1.99190 1.95142 1.91679 1.94667 1.88827 1.89526 1.90396 1.92298 1.90604 2.15926 2.07966 2.04412 1.96312 1.90614 1.87753 1.92641 1.91984 1.86774 1.95003 1.93184 1.93955 1.87676 1.88162 1.88120 2.13725 2.01808 2.12785 2.13440 2.06982 2.07893 2.07229 2.10121 2.10969 2.06923 2.10487 2.10908 1.92307 2.14214 2.21797 2.07579 2.08910 2.11830 2.00028 2.12737 2.15551 0.28047 2.34072 -1.81044 -0.53786 1.60508 -2.57538 0.12240 -1.93205 2.24596 -0.44793 -2.55989 1.63400 3.06800 0.00761 -1.61749 0.47660 2.54337 1.42633 -2.76276 -0.69598 -0.00813 3.13321 -3.06163 0.07971 -0.00483 3.12993 0.00479 -3.13654 0.00017 -3.13446 -1.01790 -3.10272 1.08827 1.01031 -1.07451 3.11648 3.10904 1.02422 -1.06797 -0.85355 2.30694 -2.91558 0.24491 1.26815 -1.85455 0.58628 2.62182 -1.47251 -1.51126 0.52428 2.71314 2.55006 -1.69758 0.49128 2.96976 -1.16836 0.85294 -1.31950 0.82557 2.84686 0.91298 3.05804 -1.20384 -0.00316 3.13959 3.11989 -0.02054 3.13944 -0.01176 0.01550 -3.13569 1.07180 -3.12036 -1.03065 -1.06184 1.02918 3.11889 -3.11891 -1.02789 1.06182 -3.12966 0.01250 0.01084 -3.13018 -0.00088 3.13756 -3.13283 0.00562 -3.13968 0.00479 0.00133 -3.13738 3.13485 -0.00964 -0.00359 3.13511 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00003 0.00005 0.00000 -0.00006 -0.00002 0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00025 0.00030 0.00023 -0.00017 -0.00018 -0.00018 -0.00023 -0.00023 -0.00019 0.00013 0.00010 0.00011 0.00001 0.00000 0.00034 0.00041 0.00039 0.00036 0.00043 0.00041 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00008 0.00010 0.00006 0.00007 0.00003 0.00005 0.00003 0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00003 0.00004 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00010 0.00008 0.00010 -0.00007 -0.00009 -0.00006 -0.00008 -0.00009 -0.00008 0.00004 0.00006 0.00004 0.00001 0.00001 -0.00007 -0.00009 -0.00006 -0.00007 -0.00009 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00008 -0.00005 -0.00008 -0.00009 -0.00006 -0.00009 -0.00009 -0.00007 -0.00010 0.00002 0.00002 0.00002 0.00003 0.00004 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00005 -0.00006 -0.00004 -0.00003 0.00001 -0.00002 -0.00002 -0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00004 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00004 0.00004 0.00000 -0.00006 -0.00004 0.00004 -0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00035 0.00039 0.00033 -0.00024 -0.00027 -0.00024 -0.00031 -0.00032 -0.00027 0.00017 0.00016 0.00015 0.00002 0.00001 0.00027 0.00032 0.00034 0.00029 0.00033 0.00035 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00010 -0.00010 -0.00004 -0.00009 -0.00009 -0.00005 -0.00010 -0.00010 0.00010 0.00012 0.00008 0.00010 0.00007 0.00009 0.00004 0.00006 0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 -0.00009 -0.00011 -0.00009 -0.00012 -0.00014 -0.00013 -0.00011 -0.00013 -0.00012 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 0.00003 0.00004 0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 3.33891 3.32926 2.67960 2.73723 2.68446 2.72132 2.57160 2.74283 2.54390 2.49640 2.50405 2.57499 2.91791 2.90205 2.88026 2.88584 2.06356 2.05918 2.06663 2.05735 2.05671 2.64733 2.64329 2.89128 2.06909 2.06815 2.06791 2.06621 2.06931 2.63288 2.62672 2.04336 2.62308 2.04368 2.62415 2.04537 2.03756 2.03997 1.89784 1.89785 2.12644 1.91158 2.24180 1.79339 1.79643 1.86023 1.90185 1.96042 1.91068 1.90945 1.91995 1.76239 1.94530 1.85289 2.00977 1.95116 1.93006 1.79778 1.88239 1.91828 1.99190 1.95140 1.91679 1.94669 1.88829 1.89524 1.90397 1.92292 1.90606 2.15925 2.07965 2.04414 1.96309 1.90614 1.87754 1.92641 1.91985 1.86775 1.95001 1.93185 1.93954 1.87676 1.88163 1.88121 2.13726 2.01811 2.12782 2.13440 2.06982 2.07892 2.07233 2.10118 2.10967 2.06924 2.10487 2.10907 1.92306 2.14214 2.21798 2.07580 2.08911 2.11826 2.00028 2.12738 2.15551 0.28082 2.34110 -1.81011 -0.53810 1.60481 -2.57562 0.12209 -1.93237 2.24569 -0.44776 -2.55973 1.63415 3.06802 0.00762 -1.61722 0.47692 2.54371 1.42662 -2.76242 -0.69563 -0.00814 3.13319 -3.06165 0.07968 -0.00484 3.12993 0.00479 -3.13653 0.00018 -3.13446 -1.01795 -3.10282 1.08818 1.01027 -1.07460 3.11640 3.10899 1.02412 -1.06807 -0.85345 2.30706 -2.91550 0.24501 1.26822 -1.85446 0.58632 2.62187 -1.47247 -1.51123 0.52432 2.71317 2.55009 -1.69754 0.49130 2.96968 -1.16847 0.85285 -1.31962 0.82542 2.84674 0.91287 3.05791 -1.20396 -0.00317 3.13960 3.11987 -0.02055 3.13942 -0.01178 0.01550 -3.13570 1.07172 -3.12044 -1.03072 -1.06190 1.02912 3.11883 -3.11898 -1.02796 1.06176 -3.12963 0.01254 0.01087 -3.13015 -0.00087 3.13758 -3.13281 0.00564 -3.13969 0.00478 0.00132 -3.13740 3.13485 -0.00965 -0.00360 3.13510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001358 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.299879e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7618 1.418 1.4485 1.4205 1.4401 1.3608 1.4514 1.3462 1.321 1.3251 1.3626 1.5441 1.5357 1.5241 1.5271 1.092 1.0897 1.0936 1.0887 1.0884 1.4009 1.3988 1.53 1.0949 1.0944 1.0943 1.0934 1.095 1.3933 1.39 1.0813 1.3881 1.0815 1.3886 1.0824 1.0782 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.74 108.7384 121.8352 109.5248 128.4467 102.7536 102.9279 106.5832 108.9686 112.3217 109.4719 109.4033 110.0085 100.9797 111.4549 106.1628 115.1528 111.7923 110.5836 103.005 107.8522 109.9091 114.1272 111.8083 109.824 111.536 108.1896 108.5903 109.0886 110.1785 109.2083 123.7165 119.1558 117.1193 112.4785 109.2135 107.5746 110.3752 109.9988 107.0139 111.7283 110.6865 111.128 107.5302 107.809 107.7849 122.4557 115.6274 121.9169 122.2923 118.5917 119.1138 118.7334 120.3905 120.8761 118.5582 120.6004 120.8412 110.1838 122.7358 127.0804 118.9338 119.6965 121.3695 114.6079 121.8895 123.5014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 16.0698 134.1131 -103.7303 -30.8173 91.9646 -147.5582 7.0131 -110.6984 128.6841 -25.6646 -146.6708 93.6212 175.7836 0.4359 -92.6756 27.3071 145.7245 81.723 -158.2944 -39.877 -0.4659 179.5197 -175.4183 4.5673 -0.2766 179.332 0.2745 -179.7103 0.01 -179.5915 -58.3214 -177.7728 62.3535 57.8865 -61.5649 178.5614 178.1349 58.6835 -61.1902 -48.9048 132.1778 -167.0505 14.032 72.6596 -106.2579 33.5912 150.2191 -84.3685 -86.5889 30.0389 155.4513 146.1077 -97.2644 28.148 170.1549 -66.942 48.8697 -75.6016 47.3015 163.1132 52.31 175.2131 -68.9752 -0.181 179.8855 178.7568 -1.1766 179.8764 -0.6736 0.8881 -179.6619 61.4098 -178.7837 -59.0521 -60.8389 58.9676 178.6992 -178.7002 -58.8937 60.8379 -179.3164 0.7165 0.6214 -179.3458 -0.0506 179.7692 -179.4978 0.322 -179.8907 0.2742 0.0764 -179.7588 179.6139 -0.5522 -0.2055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0444151297 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326541 0.000000 2.949474 6.723825 0.000000 4.510781 6.628478 2.243504 0.000000 4.461289 8.135990 2.816781 2.841060 0.000000 5.715670 8.883321 3.804064 3.092590 1.335417 0.000000 5.986128 10.198522 4.093406 4.455940 2.169388 2.239458 0.000000 3.151074 6.048594 1.393483 1.399037 2.454399 3.270997 4.303389 0.000000 4.174888 7.328766 1.422853 2.308707 3.660962 4.308167 4.542098 2.296065 0.000000 5.092083 7.601604 2.281946 1.418535 3.352545 3.540696 4.331614 2.303197 1.522170 0.000000 3.426543 6.719377 2.387776 2.396674 1.438198 2.423986 3.567679 1.536714 3.511432 3.359247 0.000000 2.739981 4.522035 2.426002 2.392587 3.783952 4.593567 5.759056 1.527043 3.247028 3.419652 2.503048 0.000000 4.393441 6.754729 2.448300 3.187984 5.048184 5.720148 6.055142 3.164762 1.522026 2.560465 4.610210 3.468327 0.000000 5.866778 7.926202 3.778162 4.217538 6.150970 6.637795 6.824299 4.517051 2.518130 3.218281 5.926485 4.913541 1.521707 0.000000 1.733071 3.976052 2.984197 3.700079 4.542855 5.567912 6.430731 2.568534 3.994518 4.559064 3.223086 1.394038 4.002206 5.501275 0.000000 4.002795 3.978913 3.582943 2.712333 4.682923 5.198831 6.708929 2.526163 4.046322 3.842733 3.449831 1.391973 4.030245 5.281855 2.377279 0.000000 2.654365 2.688786 4.317884 4.809298 5.851526 6.815177 7.795221 3.846864 5.185152 5.712916 4.472719 2.430842 4.900069 6.310698 1.387136 2.762009 0.000000 4.497795 2.698682 4.756055 4.088059 5.960859 6.511742 8.027338 3.817928 5.225183 5.151385 4.639860 2.430718 4.923575 6.118156 2.766700 1.384441 2.406639 0.000000 4.685388 9.020158 3.058579 3.771689 1.336193 2.186176 1.310764 3.278581 3.828008 3.864838 2.496189 4.648836 5.278524 6.270227 5.191773 5.721867 6.553999 6.985035 0.000000 3.950896 1.727823 5.037450 4.949041 6.444906 7.208981 8.492008 4.320782 5.692793 5.944823 5.045530 2.794243 5.290451 6.576316 2.387379 2.383020 1.383322 1.383194 7.328893 0.000000 6.447570 10.056933 4.392411 4.046906 2.063697 1.308095 1.348707 4.221429 4.740939 4.095669 3.449480 5.657678 6.242901 6.991258 6.550585 6.370017 7.862621 7.709171 2.075029 8.359352 0.000000 4.695282 8.319341 2.031009 3.197791 3.920164 4.550101 4.260198 3.153734 1.092968 2.174683 4.097904 4.232088 2.150198 2.679132 4.844709 5.120197 6.073377 6.297285 3.721154 6.694093 4.680752 0.000000 5.885499 7.742043 3.209623 2.050817 4.374854 4.395179 5.297042 3.150433 2.198994 1.091346 4.311377 3.966298 2.667796 2.916898 5.151030 4.063259 6.150014 5.260263 4.930815 6.181353 4.945192 2.818857 0.000000 5.706116 8.578952 2.814044 2.074685 3.073947 2.999267 3.579868 2.910800 2.183896 1.094235 3.540549 4.250230 3.451406 3.911571 5.369630 4.741667 6.601802 6.094395 3.419008 6.895147 3.281257 2.369418 1.769623 0.000000 4.097684 6.541280 3.324836 2.662547 2.059446 2.546621 4.196346 2.164077 4.318040 3.878921 1.088799 2.732179 5.317622 6.613098 3.560376 3.293405 4.605982 4.399421 3.309470 4.943737 3.769612 5.006406 4.687027 4.068784 0.000000 2.755165 6.591611 2.692699 3.342275 2.064499 3.240903 3.931195 2.177789 4.036114 4.218811 1.088844 2.749478 5.022623 6.426947 2.971023 3.883216 4.184142 4.881526 2.706576 4.991222 4.093224 4.537580 5.198512 4.437603 1.757923 0.000000 4.396295 5.878066 2.791744 2.959106 5.240138 5.852068 6.555875 3.034278 2.161826 2.725984 4.567928 2.945269 1.094261 2.155489 3.585502 3.194703 4.300299 3.977086 5.718604 4.455655 6.569376 3.058303 2.652953 3.779283 5.088955 5.029561 0.000000 3.871589 6.589523 2.605317 3.928170 5.403534 6.267744 6.392726 3.528674 2.137226 3.462468 4.876428 3.636870 1.092741 2.150289 3.776191 4.393972 4.603252 5.128830 5.495357 5.205715 6.762233 2.536819 3.727246 4.286017 5.671338 5.057092 1.754513 0.000000 6.535796 8.308829 4.163991 4.052554 6.180338 6.449270 6.812053 4.681562 2.797458 2.951103 6.056634 5.187326 2.181652 1.091661 6.000105 5.366234 6.829237 6.272526 6.404526 6.937446 6.796745 3.009754 2.334153 3.556389 6.633434 6.714314 2.537517 3.074263 0.000000 6.299853 7.804337 4.595221 5.025475 7.104516 7.629180 7.878979 5.270852 3.468838 4.175380 6.743625 5.400056 2.165585 1.089973 5.851253 5.635297 6.455242 6.258335 7.264704 6.632253 8.044721 3.699204 3.768100 4.946736 7.387839 7.186633 2.484929 2.495462 1.755344 0.000000 6.175407 8.797900 4.039475 4.811469 6.328650 6.843872 6.674894 5.013440 2.786258 3.658459 6.292695 5.595714 2.171790 1.091741 6.095643 6.142826 6.998454 7.039974 6.218100 7.416669 7.004297 2.497351 3.526061 4.115494 7.089828 6.730530 3.071260 2.503443 1.760981 1.759566 0.000000 4.878554 4.819646 3.856238 2.332099 4.632022 4.875811 6.578706 2.711370 4.070239 3.473385 3.608174 2.142235 4.179878 5.245131 3.363427 1.080442 3.842290 2.121074 5.756718 3.354071 6.055130 5.137613 3.526522 4.307640 3.323644 4.292539 3.344458 4.779694 5.107667 5.668245 6.136797 0.000000 2.765912 2.838054 5.002509 5.781628 6.569033 7.624983 8.426000 4.713065 5.925378 6.614130 5.223731 3.406100 5.583401 6.972435 2.145600 3.843140 1.081147 3.388279 7.143518 2.147384 8.614615 6.719941 7.091415 7.479635 5.421496 4.750171 5.086592 5.103695 7.599091 7.048552 7.582032 4.923437 0.000000 5.578813 2.859997 5.663439 4.686391 6.738141 7.132957 8.801681 4.667825 5.984680 5.730491 5.473979 3.403843 5.617960 6.657604 3.847734 2.141680 3.390188 1.081089 7.833754 2.150285 8.359750 7.074434 5.671423 6.664660 5.103474 5.813226 4.592499 5.927856 6.687340 6.723316 7.647881 2.437732 4.287348 0.000000 4.104483 8.881414 2.933427 4.246940 2.126844 3.212603 2.138856 3.462491 3.855248 4.290070 2.825363 4.673641 5.176977 6.229324 4.941411 5.905611 6.290175 7.080645 1.078521 7.230668 3.132905 3.658093 5.373736 4.016016 3.785602 2.666422 5.703338 5.178383 6.542603 7.165575 6.097909 6.119479 6.743562 8.015564 0.000000 7.514931 10.942301 5.358912 4.775701 3.103637 2.088651 2.140675 5.153391 5.541918 4.730609 4.436547 6.578812 7.024874 7.627544 7.547866 7.169756 8.839653 8.513128 3.116756 9.255406 1.079071 5.433616 5.435467 3.800878 4.621014 5.128336 7.345111 7.626101 7.311087 8.692983 7.618409 6.735055 9.626743 9.083093 4.145823 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4392556 0.1619383 0.1473616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382233 0.000000 3.040021 6.787638 0.000000 4.592408 6.670372 2.275635 0.000000 4.528889 8.220506 2.856577 2.863342 0.000000 5.804028 8.965790 3.882909 3.139673 1.360845 0.000000 6.104436 10.306586 4.140668 4.471204 2.190641 2.258528 0.000000 3.208657 6.097927 1.418008 1.420547 2.477158 3.322758 4.339690 0.000000 4.320120 7.418696 1.448494 2.320491 3.675588 4.355968 4.537737 2.329949 0.000000 5.201472 7.719688 2.293933 1.440071 3.286637 3.504317 4.220700 2.325102 1.524147 0.000000 3.457031 6.793820 2.412130 2.421677 1.451447 2.458118 3.602663 1.544091 3.534393 3.336511 0.000000 2.782296 4.563119 2.454217 2.413650 3.817270 4.643916 5.810568 1.535677 3.302875 3.486423 2.522933 0.000000 4.561627 6.813706 2.459345 3.144075 5.056850 5.747563 6.061822 3.165232 1.527112 2.575591 4.618478 3.491111 0.000000 6.051330 7.961068 3.814634 4.180682 6.175480 6.676645 6.845076 4.533205 2.541572 3.247936 5.948479 4.938803 1.529994 0.000000 1.766903 4.013324 3.033516 3.735471 4.589392 5.627624 6.512050 2.590211 4.086759 4.643758 3.244989 1.400907 4.089019 5.589951 0.000000 4.050300 4.016287 3.599798 2.709751 4.715265 5.240019 6.746175 2.531379 4.072661 3.904477 3.482413 1.398772 4.001129 5.240874 2.388640 0.000000 2.681901 2.719735 4.365204 4.840915 5.907379 6.877943 7.884919 3.871849 5.273521 5.806473 4.508638 2.442848 4.980485 6.386548 1.393254 2.775940 0.000000 4.545332 2.730611 4.781709 4.090108 6.003997 6.556745 8.079062 3.831474 5.263671 5.226043 4.681965 2.442560 4.910952 6.082828 2.780953 1.390001 2.421111 0.000000 4.785454 9.126687 3.084087 3.780194 1.346160 2.211006 1.325083 3.300171 3.814229 3.757626 2.519650 4.690991 5.281051 6.289577 5.262269 5.756912 6.635853 7.037186 0.000000 3.984526 1.761802 5.069398 4.961247 6.493129 7.259678 8.561951 4.336184 5.752613 6.028514 5.083685 2.801362 5.320995 6.590919 2.393181 2.388692 1.388071 1.388627 7.395933 0.000000 6.561352 10.154363 4.469390 4.084255 2.095407 1.321027 1.362618 4.275215 4.773020 4.025665 3.492373 5.716129 6.265904 7.025720 6.628733 6.413272 7.944543 7.759880 2.102494 8.423183 0.000000 4.816665 8.394099 2.042352 3.230729 3.946855 4.624633 4.272088 3.186833 1.091995 2.179734 4.121404 4.275886 2.167278 2.739809 4.917297 5.142972 6.142719 6.328190 3.710778 6.739517 4.743056 0.000000 6.048601 7.935876 3.241570 2.055069 4.289329 4.305800 5.128766 3.192510 2.206395 1.089673 4.297074 4.082650 2.716057 2.949243 5.295597 4.178393 6.313830 5.398728 4.797750 6.337102 4.803206 2.812925 0.000000 5.714590 8.644649 2.763579 2.083834 2.889303 2.873795 3.355115 2.861693 2.181159 1.093608 3.412982 4.247882 3.485514 4.013285 5.371551 4.761856 6.620373 6.128394 3.181464 6.921275 3.121750 2.387378 1.786514 0.000000 4.101264 6.599504 3.344941 2.678481 2.068459 2.564570 4.228718 2.160786 4.335998 3.861847 1.088700 2.735114 5.309118 6.612537 3.556604 3.319119 4.618525 4.432091 3.334015 4.965595 3.802396 5.029689 4.674892 3.960130 0.000000 2.757974 6.692078 2.690176 3.361469 2.073269 3.271582 3.967180 2.174427 4.044948 4.185870 1.088362 2.771804 5.033148 6.451480 2.995778 3.930065 4.234551 4.946025 2.729827 5.051872 4.135069 4.533152 5.186194 4.286544 1.774675 0.000000 4.520167 5.927649 2.763639 2.858645 5.192887 5.818346 6.513178 2.979222 2.152076 2.732258 4.521081 2.922900 1.094917 2.169384 3.636350 3.123029 4.357587 3.937685 5.673437 4.467824 6.535334 3.062627 2.731563 3.792508 5.022667 4.993488 0.000000 4.046856 6.641283 2.599079 3.888927 5.426289 6.311063 6.425115 3.523412 2.130520 3.467499 4.890352 3.647854 1.094419 2.164246 3.858590 4.357315 4.679912 5.108100 5.519319 5.228560 6.807419 2.528351 3.770192 4.290865 5.669180 5.073893 1.760070 0.000000 6.704193 8.330922 4.204353 4.008177 6.188430 6.468160 6.811528 4.692778 2.827879 2.989101 6.065619 5.205857 2.185862 1.094292 6.075851 5.317075 6.891397 6.226529 6.405665 6.940366 6.809028 3.092148 2.359606 3.698232 6.617627 6.725734 2.536808 3.084587 0.000000 6.470302 7.807664 4.617704 4.976709 7.122663 7.660949 7.901477 5.271704 3.489150 4.214350 6.754199 5.404297 2.172161 1.093389 5.920615 5.568547 6.510159 6.192055 7.283683 6.619929 8.076751 3.750680 3.833195 5.054127 7.373174 7.201758 2.509105 2.502709 1.764584 0.000000 6.378910 8.846087 4.084233 4.790820 6.373140 6.904968 6.715394 5.044536 2.800888 3.668009 6.332946 5.634520 2.178936 1.095030 6.199053 6.117388 7.088689 7.019587 6.255734 7.444865 7.060851 2.551641 3.510614 4.201895 7.109506 6.771042 3.083877 2.522416 1.769051 1.768050 0.000000 4.917591 4.866672 3.843290 2.293113 4.638224 4.893018 6.576091 2.693070 4.048848 3.497407 3.624396 2.138555 4.092195 5.141230 3.369126 1.081299 3.857230 2.136322 5.754694 3.367555 6.065349 5.122259 3.592283 4.315789 3.347122 4.322503 3.211757 4.691864 4.993896 5.542766 6.048478 0.000000 2.784031 2.861991 5.056556 5.818441 6.630510 7.692362 8.530928 4.741683 6.026598 6.712097 5.259918 3.419124 5.690101 7.079550 2.152957 3.857396 1.081464 3.402270 7.238734 2.153377 8.706496 6.801189 7.262160 7.496960 5.431432 4.800208 5.171216 5.213503 7.689180 7.138693 7.705793 4.938687 0.000000 5.627444 2.879754 5.687679 4.686567 6.783616 7.177877 8.848513 4.684356 6.013217 5.805575 5.522870 3.419932 5.584013 6.590005 3.863305 2.152979 3.402786 1.082362 7.883910 2.154262 8.406482 7.098560 5.808086 6.714986 5.148586 5.885881 4.536389 5.886103 6.608434 6.619695 7.594999 2.467115 4.298301 0.000000 4.210629 8.997403 2.922462 4.237267 2.131791 3.236942 2.154368 3.465943 3.811015 4.166478 2.842179 4.708336 5.165634 6.235406 5.014937 5.935011 6.380036 7.133431 1.078229 7.303646 3.160238 3.598136 5.238556 3.765229 3.809588 2.689405 5.652860 5.190471 6.531244 7.173822 6.119702 6.107837 6.852618 8.065280 0.000000 7.629198 11.032175 5.441856 4.818905 3.136614 2.101705 2.155427 5.211187 5.580811 4.673931 4.480864 6.637842 7.049335 7.662913 7.624436 7.211719 8.917698 8.559144 3.144513 9.313998 1.079505 5.510039 5.288957 3.690941 4.655600 5.170968 7.311960 7.672347 7.324827 8.725855 7.676631 6.746640 9.714143 9.124412 4.173884 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4333407 0.1587299 0.1443639 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.2321634768 36 36 36 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 -0.0438499736 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2011.5164527234 36 36 36 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 -0.0442862427 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.1312821398 36 36 36 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 -0.0444276439 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.3444164906 36 36 36 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 -0.0443862792 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.4298676944 36 36 36 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 -0.0443850663 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.5116194029 36 36 36 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 -0.0444323300 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.4752967416 36 36 36 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 -0.0444738045 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.4129468642 36 36 36 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 -0.0445047276 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.3255745043 36 36 36 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 -0.0445276395 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.1746757302 36 36 36 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 -0.0445418771 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.1365806148 36 36 36 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 -0.0445401597 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.1230049830 36 36 36 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 -0.0445180535 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.1098815627 36 36 36 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 -0.0445193648 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.0821825160 36 36 36 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 -0.0445163424 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.0696809687 36 36 36 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 -0.0445138144 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.0699639969 36 36 36 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 -0.0445125861 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 568 RedAO= T EigKep= 2.66D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.81D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44852400114 -1777.64684188811 -0.198317886980 -1777.91240561824 -0.265563730122 -1777.92739337101 -0.014987752770 -1777.93830302620 -0.010909655196 -1777.93867051142 -0.000367485220 -1777.93871509163 -0.000044580209 -1777.93871805969 -0.000002968054 -1777.93871834704 -0.000000287350 -1777.93871837653 -0.000000029497 -1777.93871837930 -0.000000002763 -1777.93871837986 -0.000000000562 -1777.93871838006 -0.000000000204 -1777.93871837992 0.000000000146 -1777.93871837999 -0.000000000077 -1777.93871838 15 1.772895434176e+03 -8.245168217509e+03 2.664430222115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. -9.42352446e-01 1.09508481e+00 -8.94636915e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002528278 -0.002378743 -0.015316983 0.008254432 0.012867631 0.001248691 -0.003756343 -0.001343363 -0.014420654 0.005603597 -0.003258621 0.014015819 0.004394922 0.009888272 -0.006097505 0.007705843 -0.003125178 0.016584463 -0.009991451 -0.010012552 -0.005650492 0.012862759 0.002519283 -0.002002021 -0.010889868 0.001075941 0.003520860 -0.012081261 -0.003710261 0.004665219 0.008205930 0.001959651 -0.002399914 0.000226773 0.000217836 0.001225968 0.000574917 0.003771724 0.000061640 -0.003321282 0.001199473 0.001729468 0.002059523 0.001579456 0.005282771 -0.000341066 -0.001641371 0.004722684 0.001270175 0.003157422 -0.003623720 0.000751090 0.000172715 0.005042258 -0.000937785 0.008640907 -0.014289821 -0.004230568 -0.006300628 -0.001008694 -0.005314332 -0.014978381 0.007943956 0.000721759 -0.000333290 -0.000593090 0.001059454 0.001028322 -0.000103857 0.001721659 -0.000975106 -0.001477786 -0.000956194 0.000563169 0.001765216 -0.001732606 0.000836695 -0.000408025 0.001736949 -0.001143272 0.000205984 0.000602720 -0.000496121 -0.001732386 0.000296197 -0.001121507 0.001635155 -0.000313590 0.002435724 0.000177630 -0.001381860 -0.001051866 -0.001585741 -0.001228750 -0.001646188 -0.000320865 0.000079796 0.000309810 -0.000432328 0.000703191 0.000906951 0.000690774 0.000339763 0.000802503 0.000557007 -0.000166214 -0.000417037 0.000388318 0.016584463 0.005345634 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94322955554 -1777.94323033855 -0.000000783018 -1777.94323034229 -0.000000003739 -1777.94323035040 -0.000000008103 -1777.94323035102 -0.000000000623 -1777.94323035114 -0.000000000116 -1777.94323035112 0.000000000015 -1777.94323035103 0.000000000094 -1777.94323035 8 1.772217588411e+03 -8.208953325359e+03 2.646771479586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT164405.900S Sat Jul 24 22:35:47 2021 -8.16469896e-01 1.13755633e+00 -7.16178261e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9432304 2.381E-9 8.134E-6 7.8608707,-14.2788539,6.4179832,-5.7935953,-4.7925131,-1.2352763 C01 [X(C14H15Cl2N3O2)] -0.5322039 1.1775919 0.5438962 0.000002400 -0.000001131 0.000011261 -0.000016850 -0.000002333 -0.000003016 0.000001768 -0.000007509 0.000007046 -0.000013006 -0.000001502 0.000011859 0.000013870 -0.000004921 0.000023049 0.000013776 0.000018481 0.000006011 0.000005811 -0.000004569 0.000002342 -0.000007732 0.000001139 -0.000015820 0.000001711 -0.000001587 -0.000017514 0.000014237 -0.000004085 0.000008992 0.000013080 0.000005576 0.000002033 0.000005675 0.000011462 0.000009442 -0.000002111 0.000001873 -0.000001472 -0.000007910 -0.000005497 -0.000006146 -0.000005277 -0.000002405 -0.000021980 -0.000005654 0.000003163 0.000000306 -0.000007317 -0.000002696 0.000010300 -0.000011954 -0.000000002 0.000000541 0.000002311 -0.000003759 -0.000011763 0.000006726 0.000028038 -0.000003862 0.000004653 -0.000015013 0.000009015 0.000003474 -0.000006607 -0.000001542 -0.000001380 0.000000287 -0.000002573 0.000001616 -0.000003220 -0.000001400 0.000002209 0.000004342 0.000006037 -0.000000003 0.000003168 0.000003400 -0.000003647 -0.000002435 -0.000004183 -0.000002368 -0.000005983 -0.000006354 -0.000003205 -0.000005644 -0.000006099 -0.000006089 -0.000005831 -0.000007981 -0.000001928 -0.000008324 -0.000008577 -0.000004572 0.000006527 0.000000158 -0.000004677 0.000003910 -0.000003020 -0.000007969 0.000009592 0.000000274 0.000009599 -0.000003302 0.000004670 0.000010733 0.000000800 0.000006564 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF20 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF20 octanol 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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/etaconazole_RR/octanol/CONF20/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7618 1.418 1.4485 1.4205 1.4401 1.3608 1.4514 1.3462 1.321 1.3251 1.3626 1.5441 1.5357 1.5241 1.5271 1.092 1.0897 1.0936 1.0887 1.0884 1.4009 1.3988 1.53 1.0949 1.0944 1.0943 1.0934 1.095 1.3933 1.39 1.0813 1.3881 1.0815 1.3886 1.0824 1.0782 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.74 108.7384 121.8352 109.5248 128.4467 102.7536 102.9279 106.5832 108.9686 112.3217 109.4719 109.4033 110.0085 100.9797 111.4549 106.1628 115.1528 111.7923 110.5836 103.005 107.8522 109.9091 114.1272 111.8083 109.824 111.536 108.1896 108.5903 109.0886 110.1785 109.2083 123.7165 119.1558 117.1193 112.4785 109.2135 107.5746 110.3752 109.9988 107.0139 111.7283 110.6865 111.128 107.5302 107.809 107.7849 122.4557 115.6274 121.9169 122.2923 118.5917 119.1138 118.7334 120.3905 120.8761 118.5582 120.6004 120.8412 110.1838 122.7358 127.0804 118.9338 119.6965 121.3695 114.6079 121.8895 123.5014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 16.0698 134.1131 -103.7303 -30.8173 91.9646 -147.5582 7.0131 -110.6984 128.6841 -25.6646 -146.6708 93.6212 175.7836 0.4359 -92.6756 27.3071 145.7245 81.723 -158.2944 -39.877 -0.4659 179.5197 -175.4183 4.5673 -0.2766 179.332 0.2745 -179.7103 0.01 -179.5915 -58.3214 -177.7728 62.3535 57.8865 -61.5649 178.5614 178.1349 58.6835 -61.1902 -48.9048 132.1778 -167.0505 14.032 72.6596 -106.2579 33.5912 150.2191 -84.3685 -86.5889 30.0389 155.4513 146.1077 -97.2644 28.148 170.1549 -66.942 48.8697 -75.6016 47.3015 163.1132 52.31 175.2131 -68.9752 -0.181 179.8855 178.7568 -1.1766 179.8764 -0.6736 0.8881 -179.6619 61.4098 -178.7837 -59.0521 -60.8389 58.9676 178.6992 -178.7002 -58.8937 60.8379 -179.3164 0.7165 0.6214 -179.3458 -0.0506 179.7692 -179.4978 0.322 -179.8907 0.2742 0.0764 -179.7588 179.6139 -0.5522 -0.2055 179.6285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00247 0.00304 0.00390 0.00427 0.00622 0.00799 0.00842 0.01283 0.01655 0.01762 0.02044 0.02345 0.02460 0.02504 0.02692 0.03008 0.03417 0.03649 0.03793 0.03931 0.03998 0.04204 0.04391 0.04510 0.04539 0.04983 0.05145 0.05685 0.05794 0.06005 0.06605 0.07009 0.07303 0.08258 0.08702 0.09145 0.09396 0.10258 0.10788 0.10906 0.11251 0.11671 0.11728 0.11828 0.12055 0.12261 0.13622 0.14453 0.14958 0.15426 0.15606 0.16018 0.17213 0.18251 0.18868 0.19393 0.20069 0.20905 0.21553 0.22174 0.23263 0.23733 0.23839 0.25184 0.25253 0.25478 0.26085 0.27732 0.27899 0.28576 0.29881 0.30765 0.31700 0.32668 0.32926 0.33117 0.33224 0.33516 0.33689 0.33938 0.34138 0.34563 0.34610 0.35056 0.35934 0.36122 0.36313 0.36532 0.36897 0.37174 0.37620 0.38157 0.40383 0.42471 0.44348 0.45282 0.46432 0.49823 0.50320 0.53516 0.55678 Angle between quadratic step and forces= 76.99 degrees. 1 2 0.00038853 0.00000006 0.00000004 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 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 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 3.33896 3.32932 2.67965 2.73726 2.68444 2.72134 2.57162 2.74284 2.54387 2.49638 2.50404 2.57498 2.91791 2.90201 2.88022 2.88582 2.06357 2.05918 2.06662 2.05735 2.05671 2.64733 2.64330 2.89127 2.06909 2.06815 2.06791 2.06621 2.06931 2.63287 2.62672 2.04336 2.62307 2.04367 2.62412 2.04537 2.03756 2.03997 1.89787 1.89784 2.12643 1.91157 2.24182 1.79339 1.79643 1.86023 1.90186 1.96038 1.91064 1.90945 1.92001 1.76243 1.94525 1.85289 2.00980 1.95114 1.93005 1.79778 1.88238 1.91828 1.99190 1.95142 1.91679 1.94667 1.88827 1.89526 1.90396 1.92298 1.90604 2.15926 2.07966 2.04412 1.96312 1.90614 1.87753 1.92641 1.91984 1.86774 1.95003 1.93184 1.93955 1.87676 1.88162 1.88120 2.13725 2.01808 2.12785 2.13440 2.06982 2.07893 2.07229 2.10121 2.10969 2.06923 2.10487 2.10908 1.92307 2.14214 2.21797 2.07579 2.08910 2.11830 2.00028 2.12737 2.15551 0.28047 2.34072 -1.81044 -0.53786 1.60508 -2.57538 0.12240 -1.93205 2.24596 -0.44793 -2.55989 1.63400 3.06800 0.00761 -1.61749 0.47660 2.54337 1.42633 -2.76276 -0.69598 -0.00813 3.13321 -3.06163 0.07971 -0.00483 3.12993 0.00479 -3.13654 0.00017 -3.13446 -1.01790 -3.10272 1.08827 1.01031 -1.07451 3.11648 3.10904 1.02422 -1.06797 -0.85355 2.30694 -2.91558 0.24491 1.26815 -1.85455 0.58628 2.62182 -1.47251 -1.51126 0.52428 2.71314 2.55006 -1.69758 0.49128 2.96976 -1.16836 0.85294 -1.31950 0.82557 2.84686 0.91298 3.05804 -1.20384 -0.00316 3.13959 3.11989 -0.02054 3.13944 -0.01176 0.01550 -3.13569 1.07180 -3.12036 -1.03065 -1.06184 1.02918 3.11889 -3.11891 -1.02789 1.06182 -3.12966 0.01250 0.01084 -3.13018 -0.00088 3.13756 -3.13283 0.00562 -3.13968 0.00479 0.00133 -3.13738 3.13485 -0.00964 -0.00359 3.13511 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00006 -0.00003 0.00006 -0.00004 -0.00004 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00004 0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00000 -0.00004 -0.00004 0.00005 -0.00000 -0.00004 0.00002 0.00002 -0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00005 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00000 0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00041 0.00041 0.00040 -0.00029 -0.00035 -0.00029 -0.00034 -0.00035 -0.00031 0.00016 0.00018 0.00013 0.00005 0.00001 0.00031 0.00034 0.00038 0.00036 0.00040 0.00044 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00011 -0.00013 -0.00007 -0.00011 -0.00013 -0.00009 -0.00013 -0.00016 0.00003 0.00004 0.00002 0.00003 0.00004 0.00005 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00006 0.00008 0.00006 -0.00014 -0.00016 -0.00015 -0.00019 -0.00021 -0.00020 -0.00018 -0.00020 -0.00019 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00025 -0.00025 -0.00024 -0.00022 -0.00023 -0.00022 -0.00024 -0.00025 -0.00024 0.00003 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00007 -0.00006 -0.00003 0.00006 -0.00004 -0.00004 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00004 0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00000 -0.00004 -0.00004 0.00005 -0.00000 -0.00004 0.00002 0.00002 -0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00005 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00000 0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00041 0.00041 0.00040 -0.00029 -0.00035 -0.00029 -0.00034 -0.00035 -0.00031 0.00016 0.00018 0.00013 0.00005 0.00001 0.00031 0.00034 0.00038 0.00036 0.00040 0.00044 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00011 -0.00013 -0.00007 -0.00011 -0.00013 -0.00009 -0.00013 -0.00016 0.00003 0.00004 0.00002 0.00003 0.00004 0.00005 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00006 0.00008 0.00006 -0.00014 -0.00016 -0.00015 -0.00019 -0.00021 -0.00020 -0.00018 -0.00020 -0.00019 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00025 -0.00025 -0.00024 -0.00022 -0.00023 -0.00022 -0.00024 -0.00025 -0.00024 0.00003 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 3.33890 3.32925 2.67959 2.73723 2.68451 2.72130 2.57159 2.74285 2.54390 2.49641 2.50405 2.57499 2.91790 2.90205 2.88026 2.88585 2.06356 2.05918 2.06663 2.05734 2.05670 2.64734 2.64328 2.89128 2.06909 2.06815 2.06791 2.06621 2.06930 2.63287 2.62672 2.04336 2.62308 2.04368 2.62415 2.04537 2.03756 2.03996 1.89784 1.89784 2.12645 1.91158 2.24178 1.79339 1.79643 1.86021 1.90187 1.96042 1.91065 1.90945 1.91997 1.76238 1.94531 1.85289 2.00975 1.95116 1.93007 1.79777 1.88239 1.91829 1.99188 1.95139 1.91681 1.94669 1.88828 1.89522 1.90397 1.92292 1.90608 2.15923 2.07967 2.04414 1.96309 1.90613 1.87754 1.92641 1.91985 1.86775 1.95001 1.93185 1.93954 1.87676 1.88163 1.88121 2.13726 2.01811 2.12781 2.13440 2.06981 2.07893 2.07233 2.10118 2.10967 2.06924 2.10487 2.10906 1.92306 2.14213 2.21800 2.07581 2.08912 2.11826 2.00028 2.12738 2.15551 0.28088 2.34113 -1.81004 -0.53816 1.60474 -2.57567 0.12206 -1.93240 2.24565 -0.44777 -2.55971 1.63413 3.06805 0.00761 -1.61719 0.47694 2.54375 1.42670 -2.76236 -0.69555 -0.00813 3.13320 -3.06167 0.07965 -0.00484 3.12993 0.00478 -3.13653 0.00019 -3.13446 -1.01796 -3.10283 1.08815 1.01024 -1.07462 3.11635 3.10895 1.02409 -1.06813 -0.85352 2.30698 -2.91556 0.24494 1.26818 -1.85450 0.58636 2.62191 -1.47243 -1.51119 0.52436 2.71321 2.55012 -1.69751 0.49134 2.96962 -1.16852 0.85279 -1.31969 0.82536 2.84667 0.91280 3.05784 -1.20403 -0.00317 3.13959 3.11987 -0.02056 3.13943 -0.01177 0.01550 -3.13569 1.07155 -3.12062 -1.03089 -1.06206 1.02895 3.11867 -3.11915 -1.02814 1.06159 -3.12963 0.01254 0.01087 -3.13015 -0.00087 3.13758 -3.13281 0.00564 -3.13969 0.00478 0.00132 -3.13740 3.13485 -0.00965 -0.00360 3.13509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001996 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.374012e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.0699639969 36 36 36 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 -0.0445125861 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.382233 0.000000 3.040021 6.787638 0.000000 4.592408 6.670372 2.275635 0.000000 4.528889 8.220506 2.856577 2.863342 0.000000 5.804028 8.965790 3.882909 3.139673 1.360845 0.000000 6.104436 10.306586 4.140668 4.471204 2.190641 2.258528 0.000000 3.208657 6.097927 1.418008 1.420547 2.477158 3.322758 4.339690 0.000000 4.320120 7.418696 1.448494 2.320491 3.675588 4.355968 4.537737 2.329949 0.000000 5.201472 7.719688 2.293933 1.440071 3.286637 3.504317 4.220700 2.325102 1.524147 0.000000 3.457031 6.793820 2.412130 2.421677 1.451447 2.458118 3.602663 1.544091 3.534393 3.336511 0.000000 2.782296 4.563119 2.454217 2.413650 3.817270 4.643916 5.810568 1.535677 3.302875 3.486423 2.522933 0.000000 4.561627 6.813706 2.459345 3.144075 5.056850 5.747563 6.061822 3.165232 1.527112 2.575591 4.618478 3.491111 0.000000 6.051330 7.961068 3.814634 4.180682 6.175480 6.676645 6.845076 4.533205 2.541572 3.247936 5.948479 4.938803 1.529994 0.000000 1.766903 4.013324 3.033516 3.735471 4.589392 5.627624 6.512050 2.590211 4.086759 4.643758 3.244989 1.400907 4.089019 5.589951 0.000000 4.050300 4.016287 3.599798 2.709751 4.715265 5.240019 6.746175 2.531379 4.072661 3.904477 3.482413 1.398772 4.001129 5.240874 2.388640 0.000000 2.681901 2.719735 4.365204 4.840915 5.907379 6.877943 7.884919 3.871849 5.273521 5.806473 4.508638 2.442848 4.980485 6.386548 1.393254 2.775940 0.000000 4.545332 2.730611 4.781709 4.090108 6.003997 6.556745 8.079062 3.831474 5.263671 5.226043 4.681965 2.442560 4.910952 6.082828 2.780953 1.390001 2.421111 0.000000 4.785454 9.126687 3.084087 3.780194 1.346160 2.211006 1.325083 3.300171 3.814229 3.757626 2.519650 4.690991 5.281051 6.289577 5.262269 5.756912 6.635853 7.037186 0.000000 3.984526 1.761802 5.069398 4.961247 6.493129 7.259678 8.561951 4.336184 5.752613 6.028514 5.083685 2.801362 5.320995 6.590919 2.393181 2.388692 1.388071 1.388627 7.395933 0.000000 6.561352 10.154363 4.469390 4.084255 2.095407 1.321027 1.362618 4.275215 4.773020 4.025665 3.492373 5.716129 6.265904 7.025720 6.628733 6.413272 7.944543 7.759880 2.102494 8.423183 0.000000 4.816665 8.394099 2.042352 3.230729 3.946855 4.624633 4.272088 3.186833 1.091995 2.179734 4.121404 4.275886 2.167278 2.739809 4.917297 5.142972 6.142719 6.328190 3.710778 6.739517 4.743056 0.000000 6.048601 7.935876 3.241570 2.055069 4.289329 4.305800 5.128766 3.192510 2.206395 1.089673 4.297074 4.082650 2.716057 2.949243 5.295597 4.178393 6.313830 5.398728 4.797750 6.337102 4.803206 2.812925 0.000000 5.714590 8.644649 2.763579 2.083834 2.889303 2.873795 3.355115 2.861693 2.181159 1.093608 3.412982 4.247882 3.485514 4.013285 5.371551 4.761856 6.620373 6.128394 3.181464 6.921275 3.121750 2.387378 1.786514 0.000000 4.101264 6.599504 3.344941 2.678481 2.068459 2.564570 4.228718 2.160786 4.335998 3.861847 1.088700 2.735114 5.309118 6.612537 3.556604 3.319119 4.618525 4.432091 3.334015 4.965595 3.802396 5.029689 4.674892 3.960130 0.000000 2.757974 6.692078 2.690176 3.361469 2.073269 3.271582 3.967180 2.174427 4.044948 4.185870 1.088362 2.771804 5.033148 6.451480 2.995778 3.930065 4.234551 4.946025 2.729827 5.051872 4.135069 4.533152 5.186194 4.286544 1.774675 0.000000 4.520167 5.927649 2.763639 2.858645 5.192887 5.818346 6.513178 2.979222 2.152076 2.732258 4.521081 2.922900 1.094917 2.169384 3.636350 3.123029 4.357587 3.937685 5.673437 4.467824 6.535334 3.062627 2.731563 3.792508 5.022667 4.993488 0.000000 4.046856 6.641283 2.599079 3.888927 5.426289 6.311063 6.425115 3.523412 2.130520 3.467499 4.890352 3.647854 1.094419 2.164246 3.858590 4.357315 4.679912 5.108100 5.519319 5.228560 6.807419 2.528351 3.770192 4.290865 5.669180 5.073893 1.760070 0.000000 6.704193 8.330922 4.204353 4.008177 6.188430 6.468160 6.811528 4.692778 2.827879 2.989101 6.065619 5.205857 2.185862 1.094292 6.075851 5.317075 6.891397 6.226529 6.405665 6.940366 6.809028 3.092148 2.359606 3.698232 6.617627 6.725734 2.536808 3.084587 0.000000 6.470302 7.807664 4.617704 4.976709 7.122663 7.660949 7.901477 5.271704 3.489150 4.214350 6.754199 5.404297 2.172161 1.093389 5.920615 5.568547 6.510159 6.192055 7.283683 6.619929 8.076751 3.750680 3.833195 5.054127 7.373174 7.201758 2.509105 2.502709 1.764584 0.000000 6.378910 8.846087 4.084233 4.790820 6.373140 6.904968 6.715394 5.044536 2.800888 3.668009 6.332946 5.634520 2.178936 1.095030 6.199053 6.117388 7.088689 7.019587 6.255734 7.444865 7.060851 2.551641 3.510614 4.201895 7.109506 6.771042 3.083877 2.522416 1.769051 1.768050 0.000000 4.917591 4.866672 3.843290 2.293113 4.638224 4.893018 6.576091 2.693070 4.048848 3.497407 3.624396 2.138555 4.092195 5.141230 3.369126 1.081299 3.857230 2.136322 5.754694 3.367555 6.065349 5.122259 3.592283 4.315789 3.347122 4.322503 3.211757 4.691864 4.993896 5.542766 6.048478 0.000000 2.784031 2.861991 5.056556 5.818441 6.630510 7.692362 8.530928 4.741683 6.026598 6.712097 5.259918 3.419124 5.690101 7.079550 2.152957 3.857396 1.081464 3.402270 7.238734 2.153377 8.706496 6.801189 7.262160 7.496960 5.431432 4.800208 5.171216 5.213503 7.689180 7.138693 7.705793 4.938687 0.000000 5.627444 2.879754 5.687679 4.686567 6.783616 7.177877 8.848513 4.684356 6.013217 5.805575 5.522870 3.419932 5.584013 6.590005 3.863305 2.152979 3.402786 1.082362 7.883910 2.154262 8.406482 7.098560 5.808086 6.714986 5.148586 5.885881 4.536389 5.886103 6.608434 6.619695 7.594999 2.467115 4.298301 0.000000 4.210629 8.997403 2.922462 4.237267 2.131791 3.236942 2.154368 3.465943 3.811015 4.166478 2.842179 4.708336 5.165634 6.235406 5.014937 5.935011 6.380036 7.133431 1.078229 7.303646 3.160238 3.598136 5.238556 3.765229 3.809588 2.689405 5.652860 5.190471 6.531244 7.173822 6.119702 6.107837 6.852618 8.065280 0.000000 7.629198 11.032175 5.441856 4.818905 3.136614 2.101705 2.155427 5.211187 5.580811 4.673931 4.480864 6.637842 7.049335 7.662913 7.624436 7.211719 8.917698 8.559144 3.144513 9.313998 1.079505 5.510039 5.288957 3.690941 4.655600 5.170968 7.311960 7.672347 7.324827 8.725855 7.676631 6.746640 9.714143 9.124412 4.173884 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4333407 0.1587299 0.1443639 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= 568 RedAO= T EigKep= 2.66D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.81D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94323035116 -1777.94323035 1 1.772217588048e+03 -8.208953327996e+03 2.646771482585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.48D+02 6.76D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.29D+01 8.90D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.60D-01 5.90D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.93D-03 4.13D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.51D-06 2.39D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.41D-08 1.13D-05. 49 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.11D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.39D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.450 8.978 215.827 9.479 -18.476 278.368 372.651 11.758 233.443 13.670 -25.389 336.097 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT107014S Sun Jul 25 00:27:41 2021 -8.16470081e-01 1.13755600e+00 -7.16178074e-02 3.49449565e+02 8.97751159e+00 2.15826982e+02 9.47910771e+00 -1.84757554e+01 2.78368282e+02 -10.7090 -10.0575 -0.0008 0.0011 0.0015 7.3163 25.7489 32.4211 33.9259 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3632 31.6944 33.5315 56.4313 62.3789 92.9928 105.1458 112.6642 146.4353 165.6993 170.6979 200.1325 207.8409 235.5636 255.6454 279.4483 298.7710 323.5029 367.5542 388.6266 399.9994 414.9389 447.6656 464.1900 502.5544 515.3427 573.5559 640.4297 669.9443 678.0217 690.5340 717.1804 745.0870 746.2041 793.3305 803.6104 810.9007 838.3687 861.0012 877.1659 878.5384 880.2110 900.6053 948.1462 966.2611 968.9390 974.4488 982.7423 1020.2145 1022.5443 1031.1505 1058.5375 1070.6453 1071.8452 1116.5651 1118.8273 1143.1604 1152.3421 1164.4739 1180.2891 1203.0841 1226.7645 1233.0512 1246.4158 1281.4998 1288.2472 1289.1751 1307.3343 1326.7808 1336.5908 1354.8094 1377.2999 1387.2184 1393.0728 1403.5075 1407.1355 1414.2676 1458.7764 1475.7840 1476.7799 1489.9219 1493.1573 1494.8732 1516.0876 1533.0152 1591.4576 1619.4984 3019.0438 3030.1519 3044.6198 3059.9571 3079.1157 3087.8126 3088.4794 3105.0674 3121.5822 3162.8919 3201.3173 3211.4381 3217.0690 3248.2742 3269.0311 5.1507 7.2413 7.2621 5.3731 4.5216 6.6437 1.7832 3.0703 7.6190 6.2697 6.4442 9.5063 5.0297 1.2741 8.0900 4.0049 6.6439 7.5629 5.1182 1.9753 9.6082 2.4455 3.8655 3.9145 7.9737 5.6710 4.3811 4.5159 4.5001 5.1774 3.6789 5.2449 2.7254 3.4221 5.9821 3.2922 3.1128 1.4946 1.7560 2.0960 1.5786 1.4708 1.4158 7.0586 2.3440 3.1101 2.6831 1.4481 4.6181 4.8199 2.7274 3.0807 3.6644 2.4316 2.7659 1.7099 2.0241 2.9324 1.5611 2.1888 2.0115 2.0615 1.9012 1.4693 1.2827 1.5959 2.2774 6.1229 1.4471 2.1781 1.5297 1.3916 1.5630 2.2062 1.7986 1.9977 1.2348 1.3990 1.0555 2.3468 1.0433 2.4106 1.0859 1.0974 3.6695 7.7455 6.4448 1.0362 1.0601 1.0661 1.1004 1.0943 1.0988 1.1003 1.0593 1.1028 1.1085 1.0908 1.0936 1.0939 1.0966 1.1003 0.0020 0.0043 0.0048 0.0101 0.0104 0.0339 0.0116 0.0230 0.0963 0.1014 0.1106 0.2243 0.1280 0.0417 0.3115 0.1843 0.3494 0.4663 0.4074 0.1758 0.9058 0.2481 0.4564 0.4970 1.1865 0.8874 0.8491 1.0913 1.1900 1.4023 1.0336 1.5894 0.8914 1.1227 2.2183 1.2526 1.2060 0.6189 0.7670 0.9502 0.7179 0.6714 0.6766 3.7387 1.2894 1.7203 1.5011 0.8240 2.8320 2.9693 1.7086 2.0338 2.4748 1.6459 2.0317 1.2611 1.5585 2.2942 1.2472 1.7965 1.7154 1.8279 1.7031 1.3448 1.2411 1.5605 2.2300 6.1656 1.5009 2.2925 1.6542 1.5554 1.7721 2.5225 2.0874 2.3305 1.4552 1.7540 1.3545 3.0155 1.3646 3.1665 1.4297 1.4862 5.0810 11.5582 9.9591 5.5648 5.7351 5.8225 6.0703 6.1126 6.1725 6.1840 6.0173 6.3312 6.5339 6.5863 6.6454 6.6706 6.8169 6.9280 1.8688 0.6092 1.0098 2.8538 2.8214 0.7346 0.0399 1.3928 0.5343 0.6259 0.5838 0.2529 2.4427 0.7002 0.8980 8.5400 1.3359 1.5057 0.3581 4.6384 8.1527 1.6159 6.9673 10.2820 50.6794 10.5766 7.4934 12.5219 43.1243 20.2974 27.0386 6.0519 3.6340 13.5038 90.8905 30.0376 17.3225 49.7646 6.2641 51.2027 14.4708 29.6861 10.7228 15.1801 55.0343 37.3217 36.6628 1.9933 55.7578 172.6286 44.3521 55.4653 62.2125 28.2365 66.3366 3.7170 68.1095 128.3877 6.3054 102.4032 18.0326 33.0122 119.1030 37.8084 4.9066 37.2246 27.3499 4.7372 5.6561 8.2657 0.4792 1.3925 4.3223 25.2971 16.1208 34.9314 5.4783 26.7808 1.5578 15.6889 8.5727 91.3601 22.4175 7.9634 106.5309 45.9425 102.2242 39.8201 34.8913 50.1697 5.1126 22.2132 87.5775 70.9643 9.4122 26.0765 0.6101 0.0395 2.7780 1.7956 1.2455 4.8249 -0.06 0.04 0.03 -0.02 -0.15 -0.07 -0.04 0.02 0.05 -0.04 0.03 0.04 -0.04 0.03 -0.01 -0.08 -0.00 -0.03 -0.02 0.08 -0.09 -0.04 0.03 0.04 0.10 -0.02 0.04 0.08 -0.06 0.04 -0.04 0.03 0.04 -0.04 0.02 0.03 0.20 0.09 0.04 0.33 0.05 0.03 -0.04 0.01 0.02 -0.02 0.00 0.02 -0.04 -0.04 -0.01 -0.02 -0.04 -0.01 -0.00 0.08 -0.04 -0.03 -0.07 -0.03 -0.07 0.03 -0.08 0.13 -0.10 0.04 0.16 -0.05 0.04 0.04 -0.17 0.04 -0.07 0.01 0.06 -0.01 0.04 0.07 0.17 0.16 0.05 0.19 0.14 0.05 0.34 0.00 0.02 0.40 0.13 0.03 0.37 -0.02 0.01 -0.02 0.02 0.02 -0.05 -0.05 -0.02 -0.01 -0.06 -0.02 0.03 0.11 -0.03 -0.09 0.01 -0.12 -0.07 -0.09 0.02 0.00 0.17 -0.04 -0.04 -0.04 0.07 0.03 -0.11 0.07 0.05 0.02 0.03 -0.03 -0.14 -0.02 0.08 0.30 -0.17 0.01 -0.08 0.07 -0.04 -0.05 0.04 0.02 -0.10 0.07 0.05 -0.06 0.14 0.01 -0.09 0.03 -0.05 -0.05 -0.04 -0.06 -0.06 -0.07 -0.03 -0.06 0.01 0.05 -0.06 0.02 -0.03 0.01 -0.01 0.04 0.00 -0.01 0.12 0.28 -0.06 0.01 0.05 -0.02 -0.01 0.04 -0.15 -0.06 -0.02 0.06 0.05 -0.12 0.03 0.02 -0.10 0.12 0.03 -0.15 0.20 0.13 -0.01 0.21 -0.02 -0.09 -0.06 -0.09 -0.02 -0.05 -0.02 -0.09 -0.06 -0.07 -0.06 -0.13 -0.09 -0.02 -0.05 0.07 -0.08 0.03 -0.06 0.04 -0.02 0.07 0.03 -0.02 0.20 0.44 -0.04 -0.07 -0.02 -0.22 -0.04 0.19 0.09 0.05 -0.07 -0.10 0.05 0.02 0.06 0.06 0.02 0.06 -0.00 -0.04 -0.04 -0.09 -0.08 -0.09 0.06 -0.17 -0.19 0.04 0.03 0.06 -0.05 0.05 0.08 -0.02 0.08 0.08 -0.00 0.01 0.07 0.03 0.04 0.04 -0.12 -0.03 0.07 -0.21 -0.00 0.11 0.01 0.10 0.05 0.07 -0.04 0.00 0.01 0.07 0.00 0.07 -0.07 -0.04 0.09 -0.09 -0.10 0.04 -0.02 -0.04 -0.04 -0.16 -0.18 -0.07 0.10 0.08 -0.08 0.08 0.08 0.00 0.16 0.08 -0.08 -0.01 0.11 0.03 0.06 0.11 -0.09 -0.07 0.06 -0.12 -0.08 0.06 -0.20 0.04 0.12 -0.26 -0.06 0.10 -0.25 0.04 0.13 0.09 -0.09 -0.00 -0.01 0.12 0.01 0.10 -0.14 -0.08 0.17 -0.08 -0.07 -0.09 -0.21 -0.25 -0.02 0.14 0.04 -0.02 0.08 0.02 -0.00 -0.09 -0.04 -0.03 -0.03 -0.04 0.02 -0.01 -0.03 0.04 0.13 -0.02 -0.01 0.09 0.03 -0.00 -0.07 -0.05 0.01 -0.09 -0.00 -0.03 -0.04 -0.03 0.02 -0.06 -0.07 -0.00 -0.09 -0.04 0.03 -0.08 0.08 0.07 -0.08 0.18 -0.01 0.04 0.00 0.01 -0.23 -0.09 -0.02 0.09 0.02 0.00 -0.20 -0.08 -0.01 -0.03 -0.00 -0.01 -0.02 -0.01 0.02 0.19 0.02 0.04 -0.13 -0.02 -0.07 -0.01 0.01 -0.03 -0.02 -0.07 0.05 -0.05 -0.08 0.02 -0.07 -0.08 0.02 -0.01 0.07 0.04 -0.14 0.07 0.07 -0.02 0.19 0.08 -0.07 0.22 0.07 -0.15 0.20 0.01 -0.35 -0.14 -0.02 0.22 0.07 0.01 -0.31 -0.11 -0.04 -0.14 -0.01 0.03 0.31 0.04 -0.04 -0.04 0.03 0.01 0.03 -0.03 -0.01 0.01 0.05 0.00 -0.02 0.05 0.01 -0.01 0.01 -0.06 0.28 -0.03 0.04 -0.10 -0.04 0.00 -0.01 0.06 0.01 -0.00 0.02 0.05 -0.06 0.05 0.01 -0.01 0.07 0.00 -0.01 0.04 0.00 0.00 -0.07 -0.02 -0.00 -0.21 -0.01 -0.02 0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 0.02 0.01 0.01 0.06 -0.23 -0.00 0.00 0.01 -0.00 -0.04 0.21 -0.06 -0.02 0.02 0.04 0.12 -0.08 0.01 0.03 -0.12 0.09 -0.04 -0.04 0.10 0.06 0.01 0.10 0.01 -0.07 -0.05 -0.00 0.09 -0.06 -0.05 -0.08 -0.23 -0.02 -0.00 -0.24 -0.00 0.07 -0.25 0.04 0.01 0.05 -0.03 -0.02 -0.01 0.04 0.03 0.01 0.12 -0.48 0.03 -0.08 0.40 -0.10 0.03 0.08 0.02 0.04 -0.10 -0.05 0.13 -0.11 -0.02 0.07 -0.07 -0.02 -0.08 -0.13 -0.02 -0.06 -0.03 -0.01 -0.14 0.22 0.03 0.03 -0.05 -0.01 0.07 -0.09 -0.00 0.06 -0.07 -0.01 -0.08 -0.09 -0.06 0.02 0.09 0.03 0.01 -0.17 0.02 -0.11 -0.14 -0.04 0.02 0.07 0.02 0.02 0.19 0.06 0.03 0.05 0.01 0.02 0.20 0.06 -0.14 0.03 -0.00 0.03 0.08 0.02 -0.09 0.17 0.02 0.06 -0.06 -0.01 0.05 -0.06 0.00 0.07 -0.05 -0.02 -0.09 -0.04 -0.09 -0.13 -0.11 -0.09 0.00 -0.23 0.06 0.06 -0.17 0.04 -0.19 -0.12 -0.07 -0.15 -0.20 0.01 -0.07 -0.06 -0.10 0.02 0.25 0.09 0.03 -0.00 -0.01 0.01 0.25 0.08 -0.17 0.01 -0.02 -0.08 0.29 0.05 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.02 0.01 -0.03 0.05 0.01 0.00 0.02 -0.03 0.03 -0.02 -0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.03 -0.01 0.05 -0.02 0.03 0.03 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.05 -0.01 0.16 -0.03 -0.01 -0.14 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.03 -0.01 -0.00 -0.01 -0.01 0.02 -0.03 0.01 0.06 -0.05 0.02 -0.04 0.05 0.05 -0.02 0.04 -0.01 0.02 0.05 -0.07 -0.01 -0.02 -0.07 -0.10 -0.13 0.36 0.27 0.11 0.27 -0.42 -0.09 -0.32 0.01 -0.02 0.12 0.25 0.07 -0.46 0.00 -0.05 -0.01 -0.01 0.02 0.00 0.01 -0.06 -0.02 -0.04 0.05 -0.02 0.04 -0.06 0.03 0.03 0.02 -0.03 -0.01 -0.00 0.06 -0.05 -0.03 0.05 0.02 0.12 0.05 -0.02 0.02 -0.05 0.02 -0.02 -0.03 -0.04 0.00 0.01 -0.01 0.04 -0.01 0.00 -0.03 0.11 0.17 -0.06 0.18 -0.02 0.04 -0.09 -0.00 0.02 -0.03 -0.03 -0.03 -0.10 -0.03 -0.03 -0.08 0.01 0.03 -0.02 -0.01 -0.04 -0.05 0.01 0.02 0.00 -0.02 -0.07 -0.03 -0.06 0.03 -0.03 -0.00 -0.02 -0.00 0.01 -0.03 0.01 -0.09 -0.02 0.23 0.42 -0.03 0.17 0.11 -0.25 0.32 0.00 0.11 -0.14 -0.06 -0.03 -0.15 0.09 -0.07 -0.21 -0.19 -0.01 -0.16 0.16 -0.07 -0.00 -0.08 -0.05 -0.29 -0.19 0.03 0.07 -0.02 -0.07 -0.07 0.03 0.05 0.02 -0.03 -0.11 -0.04 -0.09 0.06 -0.04 0.03 -0.06 0.04 -0.14 0.09 0.06 -0.09 -0.08 -0.01 -0.01 -0.08 -0.02 -0.07 -0.00 -0.03 0.16 0.15 -0.06 0.22 0.07 -0.03 0.18 -0.09 0.02 -0.01 -0.06 -0.04 0.01 -0.09 -0.00 0.02 -0.09 0.00 0.14 0.01 -0.08 -0.04 -0.04 -0.00 0.00 -0.11 -0.03 -0.01 -0.10 -0.01 -0.07 0.01 0.00 -0.08 0.12 0.06 -0.08 0.03 0.01 -0.09 0.21 0.08 0.15 0.05 -0.03 -0.09 0.09 0.03 0.22 -0.07 0.02 0.00 -0.10 0.01 0.10 -0.07 0.02 -0.01 -0.18 0.01 0.22 -0.01 -0.10 0.19 -0.05 -0.09 0.03 -0.11 -0.06 -0.03 -0.12 -0.05 0.05 -0.10 0.01 -0.02 -0.11 -0.06 -0.05 -0.10 0.03 -0.09 0.18 0.07 -0.07 0.00 0.00 -0.09 0.32 0.11 0.12 0.07 -0.04 0.25 -0.16 0.05 0.04 0.18 -0.07 -0.02 0.03 0.12 -0.10 -0.02 0.01 0.09 -0.05 0.01 0.01 -0.03 0.08 -0.06 0.00 0.04 0.04 0.00 -0.03 -0.00 -0.03 -0.02 -0.05 -0.03 0.05 0.01 -0.01 0.07 0.01 -0.04 0.11 -0.00 -0.04 -0.13 -0.02 0.00 0.08 0.02 -0.01 0.01 0.03 -0.14 -0.15 -0.03 0.09 -0.07 0.04 -0.28 -0.16 -0.05 0.11 -0.03 0.06 -0.03 0.04 -0.00 -0.10 -0.08 -0.04 0.02 -0.03 -0.06 -0.07 0.08 0.01 -0.02 0.06 0.03 0.03 0.12 0.00 -0.14 0.17 0.03 0.06 0.18 -0.07 0.00 0.13 0.03 0.04 0.11 -0.16 -0.02 -0.07 0.07 0.02 0.17 0.16 -0.05 -0.13 -0.06 0.22 -0.04 0.08 -0.40 -0.18 -0.09 0.29 0.05 0.12 -0.05 0.06 -0.08 0.05 -0.07 0.04 -0.05 -0.16 -0.03 -0.13 0.07 -0.09 -0.02 0.01 0.09 -0.08 0.00 0.03 -0.01 0.10 -0.04 0.01 0.05 0.07 -0.01 -0.03 -0.00 -0.04 -0.02 -0.06 -0.03 0.04 -0.00 -0.01 0.05 0.02 -0.04 0.13 -0.01 0.03 -0.10 -0.02 0.01 0.07 0.02 -0.01 0.00 -0.01 0.19 -0.04 -0.03 -0.01 -0.10 -0.02 0.35 0.05 -0.05 0.03 -0.06 0.10 -0.02 0.05 -0.04 0.18 0.02 -0.02 0.01 -0.03 -0.06 -0.06 0.06 -0.03 -0.02 0.04 0.02 0.05 0.09 0.03 -0.16 0.20 0.06 0.06 0.21 -0.08 0.02 0.12 0.03 0.05 0.10 -0.16 -0.02 -0.07 0.09 0.03 0.18 0.18 -0.07 -0.14 -0.04 -0.11 -0.16 -0.00 0.46 0.11 -0.06 -0.10 -0.09 0.17 -0.04 0.07 -0.06 0.03 -0.08 0.31 0.08 -0.01 0.01 0.04 -0.22 -0.19 -0.05 0.05 -0.12 -0.05 0.05 0.00 0.03 -0.04 0.03 0.01 -0.02 -0.01 -0.02 0.01 -0.08 -0.08 0.03 -0.20 -0.05 0.06 -0.16 -0.03 0.07 0.00 -0.04 -0.04 -0.05 -0.10 0.03 -0.13 0.04 0.00 0.14 -0.04 -0.06 0.00 -0.04 0.08 -0.03 -0.00 0.06 -0.02 0.01 0.13 -0.02 0.08 0.12 -0.02 0.01 -0.02 -0.01 0.04 0.11 0.02 -0.02 0.01 -0.21 -0.06 0.08 -0.17 -0.04 0.07 -0.15 -0.00 0.10 0.04 0.01 -0.08 0.04 -0.13 -0.09 -0.13 0.12 -0.02 -0.18 0.16 -0.00 0.20 -0.17 -0.06 0.28 0.14 -0.11 0.18 -0.16 -0.06 -0.03 -0.00 0.06 -0.01 0.01 0.14 -0.05 0.13 0.16 -0.04 0.01 -0.03 0.04 -0.04 0.03 0.13 0.01 -0.07 -0.08 0.04 -0.07 0.10 0.01 -0.01 -0.09 0.04 -0.01 -0.02 0.12 0.10 -0.08 0.06 0.06 0.04 -0.05 -0.02 -0.03 0.04 0.02 0.18 -0.03 -0.05 0.11 -0.11 -0.06 -0.01 0.06 0.11 -0.05 0.05 0.02 0.12 -0.11 0.01 -0.15 -0.04 0.07 -0.04 0.01 0.01 -0.06 -0.01 0.01 -0.05 -0.04 0.03 -0.06 -0.07 0.01 0.05 0.06 0.06 -0.06 -0.05 0.02 -0.04 -0.04 -0.01 0.21 -0.03 -0.09 0.23 -0.09 -0.06 0.05 -0.28 -0.09 0.01 -0.04 0.15 0.02 0.12 0.16 0.12 -0.19 0.04 0.18 -0.23 0.02 -0.18 0.08 0.08 -0.28 -0.21 0.10 -0.20 0.08 0.09 -0.08 -0.00 0.00 -0.03 -0.05 0.04 -0.06 -0.11 0.00 0.11 0.08 0.07 -0.08 -0.10 -0.06 -0.00 -0.01 0.02 0.02 0.00 -0.01 -0.03 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.05 -0.05 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.08 -0.01 0.01 0.05 0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.05 0.03 0.01 0.15 -0.05 -0.01 0.03 -0.12 0.08 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.05 -0.15 -0.09 -0.06 -0.12 -0.45 0.21 -0.09 0.10 0.03 0.61 0.35 -0.22 -0.23 0.01 -0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.04 -0.01 0.04 0.21 -0.01 0.07 -0.07 -0.06 -0.02 -0.12 -0.02 -0.04 -0.09 0.33 0.04 -0.14 0.19 0.03 -0.04 -0.14 -0.00 -0.09 -0.02 -0.03 -0.04 -0.11 -0.01 -0.10 -0.06 -0.05 -0.06 0.07 0.03 0.00 0.00 -0.03 -0.02 -0.12 0.03 0.05 -0.16 -0.03 0.06 0.00 -0.00 0.08 0.03 -0.06 0.09 0.03 -0.04 0.10 0.05 -0.08 -0.06 0.17 0.03 0.15 0.04 -0.06 -0.09 -0.11 0.00 -0.01 -0.12 -0.04 -0.11 -0.04 -0.01 -0.10 -0.07 -0.11 0.02 -0.03 0.06 0.02 0.09 0.08 -0.05 -0.12 0.06 0.02 -0.09 0.05 0.21 -0.27 0.02 0.06 -0.10 -0.22 -0.05 -0.14 0.06 0.13 0.02 -0.02 0.03 0.04 -0.08 0.08 0.05 -0.07 -0.04 0.24 0.03 -0.10 -0.29 -0.01 0.00 -0.01 -0.03 -0.08 0.02 0.00 0.18 -0.05 0.03 0.14 -0.05 0.03 -0.01 0.09 -0.01 -0.01 0.06 -0.00 -0.00 -0.03 0.00 0.04 0.03 0.05 -0.05 -0.00 0.03 -0.05 0.12 0.02 -0.01 0.02 0.01 0.00 0.13 0.06 -0.11 -0.08 -0.08 0.13 -0.16 -0.05 -0.03 0.06 0.01 -0.02 0.05 0.04 -0.03 -0.04 -0.01 -0.01 -0.11 -0.02 -0.01 0.05 -0.00 -0.04 -0.10 -0.02 -0.00 -0.02 0.00 -0.10 0.11 0.04 -0.26 0.11 0.04 0.02 0.33 -0.05 -0.01 0.05 -0.00 0.02 -0.01 -0.00 -0.02 -0.02 -0.18 -0.23 -0.04 -0.13 0.05 -0.18 -0.08 0.30 0.03 0.10 0.28 -0.37 -0.13 -0.03 0.08 0.04 -0.01 -0.06 -0.00 0.01 -0.18 -0.05 -0.02 0.08 -0.01 0.01 -0.08 0.01 -0.01 -0.00 -0.00 0.03 -0.00 0.00 0.11 -0.05 -0.05 -0.29 0.30 -0.03 0.04 -0.18 0.16 -0.06 -0.12 0.11 0.09 0.07 -0.05 0.00 0.06 -0.06 -0.03 -0.01 0.02 -0.07 0.11 0.01 0.02 0.03 0.00 0.01 -0.01 -0.02 -0.09 -0.09 -0.06 0.09 -0.15 -0.04 0.02 -0.01 -0.02 -0.00 0.00 -0.01 0.02 0.01 -0.01 0.00 0.03 -0.01 0.14 -0.09 0.09 0.02 0.03 -0.00 -0.04 0.05 -0.03 -0.07 0.05 0.04 0.04 0.17 0.08 -0.12 -0.06 -0.05 0.09 -0.01 0.00 -0.16 0.13 0.00 -0.01 -0.06 -0.15 -0.19 -0.07 -0.10 0.08 -0.19 -0.05 0.22 -0.01 0.02 0.18 -0.31 -0.08 -0.01 0.00 -0.02 0.01 0.01 -0.02 -0.00 0.05 -0.00 0.26 -0.12 0.13 -0.12 0.15 -0.12 -0.02 -0.06 0.16 -0.05 0.01 -0.10 -0.09 -0.03 -0.18 0.27 0.06 -0.18 -0.03 0.05 0.10 -0.11 0.04 0.07 0.01 -0.03 -0.03 0.05 0.04 -0.24 -0.03 -0.02 0.01 0.14 0.13 0.04 -0.01 0.04 -0.03 0.03 -0.05 -0.11 -0.01 -0.02 0.07 0.02 -0.04 -0.02 0.10 -0.04 0.00 -0.09 -0.07 -0.04 0.07 -0.02 0.09 -0.10 0.01 0.11 0.04 0.03 0.06 -0.04 0.01 0.14 -0.08 -0.01 -0.03 -0.08 -0.12 0.12 0.16 0.16 0.08 0.17 0.20 0.14 0.10 -0.10 0.01 -0.12 0.19 0.02 -0.07 -0.04 0.14 0.07 0.01 0.11 0.11 -0.14 0.01 0.02 -0.01 -0.16 -0.05 0.02 0.03 -0.16 -0.09 -0.11 0.14 -0.02 0.14 -0.18 0.04 0.16 0.11 0.05 0.09 -0.13 -0.04 -0.09 -0.01 -0.02 0.02 0.06 0.05 -0.00 -0.13 0.01 -0.05 -0.02 -0.04 -0.08 0.04 -0.06 0.01 0.06 -0.05 0.01 0.06 0.03 -0.01 -0.06 0.01 -0.06 -0.08 -0.03 -0.04 0.02 -0.11 -0.00 -0.01 -0.01 -0.01 -0.05 0.21 0.02 -0.04 0.01 0.08 -0.01 -0.01 0.01 0.00 0.15 0.05 -0.07 0.27 0.05 0.02 0.01 0.04 -0.03 -0.19 -0.05 0.07 -0.05 0.00 0.04 -0.23 -0.04 0.05 0.03 -0.01 -0.07 -0.05 -0.03 0.21 -0.12 -0.06 -0.01 -0.23 0.16 0.01 -0.05 0.00 -0.02 0.02 0.01 -0.16 0.03 0.20 0.10 0.02 0.14 0.06 -0.10 0.03 0.01 0.02 -0.09 -0.04 0.02 0.04 -0.10 0.45 0.11 0.02 0.08 0.07 -0.07 -0.33 -0.07 0.09 -0.08 0.01 0.04 0.07 -0.02 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.02 0.05 -0.02 0.00 -0.02 -0.10 0.07 -0.01 -0.07 -0.05 0.01 0.04 0.01 0.03 -0.02 -0.01 0.01 -0.00 0.02 0.01 0.00 0.01 0.02 0.17 0.01 0.00 -0.02 -0.03 -0.03 0.02 0.02 -0.06 -0.00 0.02 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.02 0.00 0.02 -0.07 -0.02 -0.06 -0.00 0.01 0.03 0.04 0.00 0.03 -0.01 0.03 0.00 0.08 0.01 -0.01 0.01 -0.04 0.04 -0.25 -0.34 0.46 0.24 0.36 0.49 -0.04 -0.04 0.04 0.01 -0.03 0.04 0.04 -0.10 0.00 0.05 -0.01 -0.03 0.02 -0.08 0.00 -0.03 -0.03 -0.03 0.03 -0.02 0.02 -0.03 0.01 0.03 -0.16 -0.03 -0.09 0.10 0.01 0.10 0.18 -0.08 0.25 -0.22 -0.03 0.05 -0.01 0.01 -0.02 -0.05 0.01 -0.03 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.03 0.01 -0.05 -0.01 0.00 0.00 0.02 0.02 0.01 0.03 -0.04 0.00 0.04 0.01 -0.02 0.01 0.03 -0.01 0.05 0.08 0.06 -0.02 0.01 0.10 -0.25 0.07 0.08 -0.29 -0.01 -0.00 -0.00 -0.01 0.08 -0.32 0.00 0.00 0.00 -0.04 0.03 -0.04 0.15 -0.07 -0.05 -0.02 -0.15 0.10 -0.03 -0.04 0.05 0.02 0.05 0.05 -0.11 0.02 0.11 0.05 0.01 0.08 0.05 -0.08 0.01 0.04 0.03 -0.04 0.00 -0.03 0.02 0.22 0.08 0.08 -0.12 0.15 -0.33 0.24 0.11 -0.38 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.04 -0.01 -0.01 0.00 0.15 0.00 -0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.01 -0.02 0.02 0.01 -0.01 -0.01 -0.00 0.03 -0.01 0.00 -0.11 0.08 -0.07 0.07 -0.11 0.01 0.00 -0.00 -0.02 0.02 -0.01 0.03 -0.14 0.06 0.10 0.02 0.02 0.02 -0.01 -0.00 -0.00 0.03 -0.06 0.02 -0.01 -0.02 0.00 0.03 0.02 0.04 -0.01 0.02 0.01 -0.01 0.03 0.02 -0.02 -0.01 -0.00 -0.12 0.18 -0.09 0.41 -0.19 -0.15 0.01 -0.33 0.34 0.03 0.04 -0.06 -0.02 -0.05 -0.06 -0.31 0.12 0.27 0.09 0.09 0.21 0.12 -0.15 0.03 0.12 0.16 -0.10 0.02 -0.03 0.04 0.03 -0.11 -0.00 0.00 -0.07 -0.01 0.05 0.03 0.03 -0.00 0.04 0.01 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.16 0.18 0.05 0.06 -0.04 0.00 0.01 -0.04 0.00 0.03 -0.04 0.00 0.02 0.03 -0.01 -0.03 0.10 0.06 0.02 0.05 -0.07 0.03 -0.01 -0.07 -0.02 0.10 -0.03 -0.03 0.09 0.05 -0.02 -0.11 0.03 0.02 -0.18 0.01 -0.04 0.12 0.06 0.02 -0.14 -0.04 -0.02 -0.11 -0.04 -0.00 0.07 0.02 0.03 -0.04 -0.00 -0.01 0.07 0.01 0.02 0.02 -0.01 0.04 0.08 -0.10 0.03 -0.04 -0.12 0.04 0.01 -0.04 -0.01 0.30 -0.15 -0.10 -0.06 -0.17 -0.09 -0.16 0.12 0.13 -0.17 0.09 0.08 -0.26 0.02 0.09 -0.08 -0.04 0.03 -0.24 0.03 0.05 -0.37 -0.11 -0.01 -0.36 -0.14 0.01 0.08 0.02 0.04 -0.08 0.00 0.02 0.06 -0.01 0.02 -0.03 0.03 0.04 0.01 -0.00 0.09 -0.14 -0.03 -0.03 -0.01 -0.02 0.01 0.01 0.00 0.02 0.01 0.00 0.03 -0.00 0.00 -0.04 -0.03 -0.04 -0.02 -0.06 0.06 -0.04 -0.01 0.05 -0.02 -0.06 0.02 -0.07 0.16 0.01 0.02 0.07 -0.02 -0.01 0.13 -0.01 -0.03 0.24 0.08 -0.06 -0.12 -0.10 0.01 -0.14 -0.06 -0.07 0.09 -0.02 0.02 0.01 -0.00 -0.01 0.03 -0.00 0.03 0.00 0.00 -0.03 -0.09 0.07 -0.06 0.02 0.09 -0.04 -0.00 0.02 -0.02 -0.19 0.09 0.03 0.03 0.10 0.07 0.11 -0.09 -0.10 0.12 -0.07 -0.06 0.19 -0.02 -0.08 0.04 0.03 -0.02 0.18 -0.02 -0.04 -0.43 -0.21 0.02 -0.50 -0.19 -0.12 0.09 0.00 0.03 0.01 0.00 0.02 -0.00 -0.00 0.06 -0.01 0.09 0.20 0.00 0.01 0.18 0.04 0.02 0.09 -0.06 0.07 0.00 -0.01 -0.00 0.04 -0.02 -0.00 0.03 0.02 -0.00 -0.07 0.05 0.07 0.03 0.09 -0.02 0.05 0.02 0.01 -0.05 0.04 0.01 -0.22 -0.05 -0.08 -0.04 -0.00 0.02 0.01 -0.03 0.00 -0.15 -0.25 -0.05 -0.26 0.03 -0.11 -0.16 0.06 0.00 -0.25 -0.01 -0.17 0.03 -0.02 -0.01 -0.07 0.11 -0.04 0.04 0.01 -0.00 0.01 0.18 -0.03 0.05 -0.05 -0.08 0.06 0.04 0.07 -0.04 0.16 -0.06 -0.06 -0.07 -0.08 -0.06 -0.01 0.04 0.02 -0.02 0.04 0.04 -0.08 0.01 0.07 0.04 -0.01 0.03 -0.08 0.00 -0.22 0.11 -0.06 -0.29 0.23 -0.01 -0.36 -0.09 -0.15 0.04 -0.04 -0.01 0.04 0.04 -0.00 -0.03 -0.02 0.07 -0.06 0.01 -0.05 0.06 0.04 0.15 -0.10 -0.06 0.12 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.03 0.01 0.11 0.01 0.04 -0.01 -0.08 -0.10 -0.03 0.00 0.00 -0.00 0.09 0.09 -0.20 -0.02 -0.00 0.00 0.00 -0.02 0.01 0.25 0.03 -0.15 -0.08 0.05 -0.20 0.24 0.02 0.00 -0.11 -0.02 0.02 -0.01 0.00 -0.01 0.02 -0.00 0.12 0.00 -0.00 -0.00 0.06 0.14 -0.12 -0.08 -0.15 -0.10 -0.09 -0.13 -0.04 0.02 0.20 -0.12 -0.03 -0.18 -0.13 -0.03 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.03 0.01 0.03 0.02 0.01 0.02 -0.05 0.00 -0.23 0.06 -0.30 0.41 -0.00 0.10 -0.27 -0.08 0.08 -0.02 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.02 -0.00 -0.02 -0.02 -0.01 -0.03 -0.05 -0.01 -0.00 -0.02 -0.06 -0.01 0.00 0.00 0.02 -0.02 0.01 0.03 0.01 -0.00 -0.04 0.04 -0.02 -0.02 -0.06 0.02 -0.03 -0.03 0.01 -0.05 0.03 -0.00 -0.00 0.19 0.08 0.01 0.01 -0.00 -0.00 0.03 -0.00 0.03 -0.21 -0.07 0.04 0.08 0.04 0.02 -0.08 -0.02 0.07 -0.16 -0.03 0.02 -0.02 -0.00 -0.01 0.35 0.13 0.03 0.01 -0.00 -0.02 -0.09 0.03 -0.02 0.01 0.05 -0.03 -0.02 -0.00 -0.06 -0.02 0.03 -0.04 0.08 0.03 0.03 0.03 -0.03 -0.04 0.03 -0.02 -0.02 0.05 -0.01 -0.03 -0.01 0.00 -0.01 0.06 -0.01 0.06 -0.12 -0.02 0.05 -0.30 -0.09 0.13 -0.69 -0.22 0.05 -0.04 0.01 0.02 0.02 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.06 -0.07 0.04 0.03 -0.09 -0.09 -0.02 0.19 -0.01 0.03 -0.18 0.01 -0.00 0.12 -0.01 -0.05 0.09 -0.01 -0.03 -0.08 0.06 -0.06 -0.08 0.01 -0.05 0.29 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.04 -0.00 0.01 -0.05 -0.01 0.04 -0.05 -0.04 0.00 0.04 0.04 0.04 0.05 0.03 0.02 -0.19 0.01 0.03 -0.09 -0.02 0.01 0.04 -0.00 0.01 -0.06 0.00 -0.05 -0.04 0.07 -0.06 -0.06 0.02 -0.07 0.27 0.03 -0.04 0.31 0.02 0.05 0.05 -0.06 -0.10 0.05 -0.04 -0.03 0.06 -0.01 -0.03 -0.00 0.01 -0.00 0.08 -0.01 0.05 0.01 -0.01 -0.01 0.21 0.10 0.02 0.23 0.09 0.07 -0.59 0.03 0.01 0.06 -0.00 -0.01 0.01 -0.02 0.04 0.00 -0.01 -0.03 0.03 0.00 -0.01 0.03 0.03 0.03 0.20 -0.02 -0.06 -0.09 -0.00 -0.08 0.11 -0.01 0.08 -0.07 -0.00 0.01 0.03 -0.02 0.02 0.03 -0.00 0.18 -0.08 -0.01 0.06 -0.06 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.07 0.07 0.05 -0.14 -0.01 0.18 0.09 0.00 -0.13 -0.13 -0.05 -0.05 -0.03 -0.14 0.04 -0.08 0.09 -0.02 -0.07 -0.04 0.00 -0.00 0.03 -0.01 0.01 0.01 -0.03 0.02 0.02 -0.01 0.26 -0.11 -0.03 0.25 -0.13 -0.02 -0.02 -0.02 0.03 0.05 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.03 0.01 -0.15 -0.01 0.17 0.11 -0.18 -0.19 -0.00 -0.17 -0.15 -0.05 -0.56 0.04 -0.06 -0.16 0.02 -0.01 0.01 -0.04 0.03 0.01 -0.01 0.01 -0.01 0.06 0.01 -0.06 -0.10 -0.00 -0.15 0.01 0.02 0.03 -0.00 0.03 -0.12 0.01 0.02 0.07 -0.02 -0.02 -0.05 0.06 -0.06 -0.06 0.01 -0.05 0.15 0.01 0.06 -0.01 0.12 0.01 0.00 0.01 0.00 0.01 -0.00 0.14 -0.06 0.05 -0.16 -0.13 0.24 0.15 0.09 -0.15 -0.14 0.03 -0.03 0.00 0.12 -0.01 -0.07 -0.02 -0.08 0.01 0.06 -0.00 0.03 -0.03 -0.00 -0.02 -0.02 0.06 -0.06 -0.07 0.02 -0.13 0.17 0.03 -0.13 0.21 0.01 0.07 0.02 -0.07 -0.11 0.03 -0.04 -0.03 0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.05 -0.02 -0.15 -0.14 0.25 0.15 0.20 -0.11 0.03 0.14 -0.08 -0.02 0.47 -0.03 -0.00 0.23 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.12 0.01 -0.01 0.24 -0.01 0.00 0.24 -0.02 -0.01 0.03 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.06 0.02 -0.00 0.00 0.02 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.03 0.00 -0.01 -0.03 0.02 0.02 0.02 -0.01 -0.01 0.02 0.00 0.03 -0.08 -0.00 0.00 -0.02 -0.02 0.05 -0.25 0.02 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.12 0.03 0.01 -0.09 0.04 0.00 0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.05 0.02 0.02 0.10 0.01 0.01 0.07 0.01 0.08 -0.24 0.02 0.10 -0.81 0.05 0.02 -0.01 0.03 0.02 -0.00 0.01 0.03 -0.00 0.11 0.00 -0.04 -0.12 0.08 -0.14 -0.00 -0.06 0.07 -0.03 -0.08 -0.01 0.00 0.12 0.02 -0.02 -0.01 -0.04 0.06 -0.07 -0.08 -0.01 0.22 0.23 -0.01 0.04 -0.17 -0.11 0.00 0.00 0.02 0.00 0.01 0.00 -0.11 0.17 -0.01 0.02 0.11 -0.04 -0.12 -0.08 0.01 0.02 -0.10 -0.00 -0.05 0.03 0.03 -0.06 0.10 0.04 -0.08 -0.04 -0.00 0.06 0.01 -0.05 -0.00 -0.03 0.05 -0.08 -0.09 0.03 0.15 0.25 0.01 0.11 0.27 -0.02 0.09 0.02 -0.08 -0.14 0.02 -0.04 -0.03 -0.01 -0.02 -0.01 -0.00 -0.01 0.01 0.06 -0.03 -0.05 0.33 -0.01 -0.09 -0.40 -0.10 -0.01 -0.17 -0.01 -0.15 0.21 -0.01 -0.05 -0.11 0.03 0.01 -0.00 0.01 0.02 0.00 0.00 -0.04 -0.11 0.13 0.03 0.09 0.01 0.03 -0.02 -0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.00 0.05 -0.00 0.05 -0.07 -0.11 -0.12 0.07 0.01 -0.08 0.08 0.04 -0.00 0.02 0.11 0.02 -0.02 -0.00 -0.08 0.01 0.04 -0.02 -0.03 -0.05 -0.06 0.00 -0.02 -0.01 -0.04 0.02 -0.01 -0.01 0.03 0.04 -0.01 0.01 0.01 -0.04 -0.04 -0.02 -0.03 -0.00 -0.00 -0.15 -0.01 -0.08 -0.03 0.10 0.04 0.10 0.10 -0.18 0.05 0.01 0.03 0.08 0.08 0.02 -0.40 -0.00 0.33 0.45 0.15 0.15 0.11 0.30 0.08 -0.02 -0.02 0.10 -0.09 -0.12 0.14 -0.03 -0.18 -0.09 -0.04 0.15 0.05 0.01 -0.02 0.01 -0.05 0.04 0.00 -0.02 -0.00 0.01 0.01 -0.00 0.02 0.02 0.00 0.01 -0.01 0.08 0.02 -0.03 -0.03 -0.11 0.05 0.00 -0.01 -0.04 -0.00 -0.01 -0.05 -0.01 0.00 0.06 -0.01 -0.03 0.04 0.04 0.09 -0.06 -0.03 0.03 0.16 -0.08 -0.02 0.02 0.23 0.05 0.01 0.00 0.06 -0.00 -0.02 0.01 -0.04 -0.12 -0.11 0.02 -0.04 -0.03 -0.08 0.04 0.01 -0.00 0.08 0.07 -0.03 0.00 0.03 -0.05 -0.10 -0.04 -0.06 -0.01 -0.00 0.11 0.02 0.01 0.06 -0.03 0.01 -0.09 -0.11 0.10 0.21 -0.09 -0.03 0.18 -0.10 -0.02 0.27 0.02 -0.22 -0.32 -0.08 -0.10 -0.08 -0.19 -0.05 0.01 0.01 -0.07 0.06 0.09 -0.10 -0.02 -0.41 -0.21 -0.08 0.31 0.12 0.02 -0.05 0.02 -0.08 -0.01 0.01 -0.05 -0.02 0.01 -0.03 0.02 -0.05 -0.06 -0.00 -0.01 0.02 0.01 -0.14 0.01 -0.04 0.10 0.10 -0.08 -0.00 -0.05 0.02 -0.03 -0.07 -0.01 0.01 -0.05 0.00 -0.00 -0.04 -0.01 -0.02 -0.03 0.00 0.08 0.24 0.13 0.00 -0.16 0.04 0.07 0.05 -0.02 -0.05 0.01 -0.02 -0.01 0.08 -0.11 0.21 -0.04 0.03 -0.06 0.10 -0.04 0.15 -0.04 0.11 -0.19 -0.03 -0.00 0.04 0.26 -0.02 0.02 -0.08 -0.02 -0.01 -0.07 -0.04 0.02 -0.05 -0.04 0.04 -0.03 0.03 0.13 0.26 0.13 0.00 0.24 0.06 -0.04 -0.07 -0.05 0.10 0.21 0.07 0.04 0.03 0.17 0.03 -0.07 -0.14 0.07 -0.07 -0.04 0.07 0.19 -0.25 -0.02 -0.06 0.06 0.09 -0.19 -0.14 -0.18 -0.15 0.16 -0.00 -0.05 -0.04 0.03 -0.01 0.01 -0.02 -0.03 -0.00 -0.00 -0.03 -0.06 0.17 0.02 0.05 -0.10 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.07 -0.02 0.02 0.13 0.01 -0.18 0.01 -0.05 -0.01 -0.06 -0.02 0.02 -0.13 0.04 0.10 -0.02 0.05 0.03 0.02 -0.03 0.10 -0.02 0.00 -0.03 0.04 -0.02 0.07 -0.02 0.02 -0.10 -0.00 0.00 0.00 0.11 0.01 0.01 -0.00 -0.00 0.00 0.07 -0.02 0.03 0.04 0.06 -0.11 0.14 0.03 -0.36 0.02 -0.10 0.01 0.05 -0.04 0.02 0.09 0.14 -0.17 -0.40 -0.15 -0.06 -0.05 -0.36 -0.07 0.16 0.32 -0.17 0.14 0.10 -0.16 0.07 0.06 0.05 -0.04 -0.02 0.02 -0.10 0.07 -0.04 -0.00 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 0.01 0.00 0.00 -0.04 -0.07 -0.17 -0.01 -0.00 0.22 0.02 -0.03 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 0.03 0.01 -0.06 -0.03 0.08 -0.03 -0.10 0.04 0.13 0.01 0.03 0.02 -0.01 -0.07 0.02 0.08 -0.01 0.04 0.03 -0.01 0.01 -0.06 0.01 0.01 0.03 -0.01 0.02 -0.04 0.01 0.01 0.06 -0.01 -0.01 0.01 -0.06 -0.02 -0.01 -0.01 -0.00 -0.00 -0.06 -0.24 0.12 -0.13 -0.14 -0.20 0.11 0.05 -0.25 0.00 0.16 0.01 0.01 0.13 -0.00 0.12 0.20 -0.18 -0.32 -0.19 -0.07 -0.10 -0.33 -0.08 0.06 0.16 -0.16 0.11 0.22 -0.16 -0.02 -0.17 -0.07 0.04 0.04 -0.01 0.07 -0.17 -0.02 -0.03 0.07 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.04 -0.00 0.00 0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.02 0.02 -0.02 -0.02 -0.01 0.00 -0.00 -0.00 0.05 -0.01 0.01 -0.01 0.10 0.03 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.09 -0.03 0.00 0.01 -0.00 0.01 -0.11 -0.03 -0.01 -0.00 0.01 -0.01 0.05 0.02 -0.01 -0.00 -0.00 -0.03 -0.05 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.02 -0.01 0.06 -0.06 -0.02 0.01 0.04 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 0.00 0.05 -0.02 -0.04 0.55 0.20 0.01 -0.02 -0.01 -0.06 0.73 0.25 -0.03 0.02 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 0.03 0.06 -0.03 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.08 -0.13 -0.02 -0.11 -0.03 0.05 -0.00 -0.01 -0.01 0.05 0.00 -0.02 -0.00 0.10 -0.02 0.02 0.05 -0.04 0.04 0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 0.00 -0.09 0.01 -0.17 0.20 0.05 -0.04 -0.03 -0.00 0.28 -0.00 0.14 -0.03 -0.03 -0.15 -0.04 0.16 0.34 -0.16 -0.09 -0.20 -0.09 -0.22 -0.15 -0.10 -0.22 -0.35 -0.12 0.03 0.46 -0.13 0.00 -0.04 -0.02 0.00 -0.00 0.00 -0.02 -0.07 -0.03 -0.00 -0.03 -0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.09 -0.03 0.00 -0.10 0.00 -0.02 0.01 0.02 -0.00 -0.05 -0.02 -0.02 0.00 -0.02 0.01 0.13 0.01 -0.06 0.06 0.06 0.02 -0.00 0.01 -0.01 0.17 0.00 -0.02 -0.00 -0.03 -0.00 -0.00 -0.01 0.02 -0.02 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.02 -0.01 -0.00 0.01 0.01 -0.03 0.09 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.07 -0.14 0.19 -0.00 0.11 0.13 0.05 0.03 -0.11 0.10 0.46 -0.12 -0.07 -0.46 -0.17 -0.05 -0.09 0.05 0.00 0.10 0.03 0.06 0.10 0.03 0.04 0.07 0.04 -0.02 -0.10 0.05 -0.01 -0.02 -0.03 0.04 -0.06 -0.02 -0.00 -0.08 -0.02 0.02 -0.48 0.01 0.05 -0.05 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.05 -0.00 0.05 0.00 0.00 0.01 -0.02 -0.01 0.05 -0.00 -0.02 -0.01 0.05 0.00 -0.02 0.02 0.02 0.02 -0.00 -0.00 -0.01 0.07 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 0.00 0.01 0.01 -0.18 -0.00 -0.01 -0.01 -0.00 0.01 -0.03 0.00 -0.03 -0.05 0.07 0.01 0.05 0.05 0.02 0.02 -0.03 0.05 0.16 -0.05 -0.01 -0.21 -0.07 -0.02 -0.03 0.02 0.00 0.03 0.01 0.02 0.03 0.01 0.01 0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.01 -0.01 0.02 -0.06 -0.03 0.01 -0.04 -0.00 -0.14 0.89 -0.08 -0.01 0.17 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 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 0.02 -0.00 0.02 0.00 0.01 -0.17 -0.06 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.01 0.06 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 -0.04 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.07 0.92 0.32 -0.00 0.04 0.02 -0.01 0.04 -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 0.03 -0.00 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 0.02 -0.18 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 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 0.02 -0.18 0.01 -0.10 0.96 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.02 -0.02 -0.19 -0.21 -0.03 -0.06 0.36 0.05 0.28 -0.02 0.00 0.04 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.16 0.02 -0.20 -0.01 -0.00 0.00 -0.28 -0.02 0.23 -0.02 -0.02 0.04 0.02 0.01 -0.01 0.01 0.01 0.01 -0.12 0.03 -0.01 0.13 -0.04 -0.01 0.01 -0.01 0.00 -0.00 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.00 0.02 0.01 -0.00 0.00 -0.03 0.00 -0.29 -0.11 -0.37 -0.48 -0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.08 -0.02 0.04 0.07 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 0.09 -0.01 -0.01 0.03 -0.13 -0.11 -0.08 -0.10 0.12 -0.03 -0.02 0.02 0.05 0.00 0.01 -0.04 -0.08 -0.01 -0.02 0.12 0.02 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.04 -0.03 0.01 -0.05 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.14 0.00 -0.30 -0.20 0.12 0.45 -0.04 0.05 -0.03 -0.04 0.07 -0.02 -0.09 -0.05 -0.02 -0.07 -0.05 0.01 0.08 -0.40 -0.01 0.04 -0.20 -0.02 0.20 0.42 -0.15 0.13 0.06 -0.11 -0.01 -0.03 -0.01 -0.05 -0.02 0.03 -0.05 0.04 -0.03 0.00 0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.14 -0.02 -0.05 -0.01 0.03 -0.04 0.03 -0.01 0.00 -0.00 0.04 0.02 0.00 -0.00 0.20 0.01 -0.05 -0.10 -0.13 0.10 0.08 -0.05 -0.06 -0.05 -0.03 -0.01 0.10 0.01 0.01 -0.00 0.05 0.00 0.04 -0.08 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 0.02 -0.06 -0.03 0.09 -0.05 0.01 -0.11 -0.00 -0.01 -0.03 0.05 0.01 0.00 0.02 0.01 0.01 -0.23 -0.06 0.25 -0.18 -0.05 -0.01 0.09 0.00 -0.34 -0.13 0.02 -0.02 -0.11 0.05 0.01 -0.09 0.25 0.03 -0.07 0.30 0.02 -0.11 0.14 -0.02 -0.22 -0.40 0.06 -0.09 0.16 0.05 -0.01 -0.09 -0.02 -0.10 -0.04 0.07 -0.10 0.12 -0.06 0.02 0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.13 -0.04 0.05 0.07 0.01 -0.03 0.02 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 0.16 -0.03 0.06 0.04 0.12 0.02 -0.12 -0.02 -0.07 -0.04 0.02 0.05 0.08 0.02 0.01 0.02 0.00 0.02 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 -0.02 0.04 0.03 -0.05 -0.02 0.07 -0.04 -0.02 -0.10 -0.00 -0.01 -0.03 0.04 0.01 0.00 0.01 0.00 0.01 0.18 -0.11 -0.06 0.24 -0.14 -0.31 -0.15 -0.17 0.29 -0.09 0.18 -0.02 -0.14 -0.02 -0.01 0.17 -0.28 -0.04 -0.10 0.15 -0.01 0.12 0.13 0.05 0.07 0.09 0.12 -0.05 -0.27 0.08 0.01 -0.26 -0.07 -0.07 -0.05 0.05 -0.10 0.27 0.01 0.00 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.02 0.02 -0.00 0.00 0.01 -0.04 -0.03 -0.03 -0.00 -0.02 0.00 0.02 0.03 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.12 -0.03 -0.01 -0.03 0.02 -0.02 0.11 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 0.03 -0.04 -0.06 -0.04 -0.05 0.04 -0.02 -0.00 -0.00 -0.01 -0.01 0.01 0.03 -0.05 -0.01 -0.04 0.06 -0.00 0.02 0.05 0.01 0.00 -0.00 0.03 -0.02 -0.05 0.02 -0.03 0.69 0.27 -0.02 0.07 0.05 0.03 -0.57 -0.22 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.02 -0.13 -0.15 -0.06 -0.03 -0.02 -0.07 -0.01 0.02 0.30 0.00 -0.01 -0.07 0.07 -0.07 0.10 -0.01 0.04 -0.02 0.10 0.19 0.06 0.03 0.07 -0.06 0.04 0.03 0.03 0.01 -0.13 -0.01 0.03 0.11 0.01 -0.01 0.02 -0.06 -0.01 -0.02 -0.01 -0.01 -0.01 0.03 -0.03 0.02 -0.04 -0.06 -0.01 -0.13 0.02 -0.00 0.01 0.08 0.01 -0.00 -0.17 -0.01 0.20 0.19 0.12 -0.04 0.04 0.04 0.16 -0.20 0.04 0.04 0.24 0.13 0.06 -0.00 -0.19 0.02 0.14 -0.35 0.01 0.03 -0.01 -0.02 0.08 0.18 -0.07 0.08 0.14 -0.06 -0.00 0.09 0.04 0.04 -0.01 0.06 -0.06 -0.03 -0.04 -0.14 -0.05 -0.17 -0.15 -0.03 -0.28 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.03 0.05 -0.07 0.14 0.15 -0.02 -0.00 -0.02 -0.07 -0.02 0.01 0.28 -0.01 -0.01 -0.06 -0.09 0.09 0.17 -0.01 -0.08 0.03 -0.11 -0.18 -0.07 0.07 -0.06 -0.07 -0.06 -0.05 -0.01 -0.02 0.07 0.03 -0.01 -0.05 -0.03 0.02 -0.02 0.07 0.02 0.05 -0.04 0.04 0.03 -0.07 0.01 -0.03 0.06 -0.05 -0.00 -0.10 -0.05 -0.00 -0.00 0.06 0.01 -0.01 0.11 -0.17 -0.08 -0.07 -0.00 0.15 -0.04 -0.03 -0.07 -0.10 -0.16 0.06 0.40 -0.04 0.07 0.04 0.05 -0.03 -0.19 0.31 -0.00 0.02 0.12 0.02 -0.05 -0.12 0.09 -0.08 -0.13 0.08 0.01 -0.13 -0.12 0.02 0.02 -0.09 -0.04 0.02 0.10 -0.15 -0.03 -0.15 -0.15 -0.04 -0.26 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.10 -0.02 -0.02 0.00 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.04 0.00 -0.00 -0.01 0.02 -0.05 0.03 0.09 0.14 -0.05 0.02 -0.08 0.11 0.00 0.04 0.02 0.03 0.02 0.01 0.02 0.19 -0.06 -0.06 -0.15 0.06 -0.01 0.01 -0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.03 -0.01 -0.00 -0.03 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.16 0.06 -0.35 0.06 0.39 0.09 0.17 -0.28 -0.02 0.09 0.00 -0.01 0.01 -0.00 -0.12 0.38 0.03 0.22 0.03 0.00 -0.12 -0.39 -0.02 -0.03 -0.09 -0.11 0.02 -0.08 -0.06 -0.01 0.05 0.04 0.01 -0.00 0.04 -0.00 -0.01 -0.04 -0.03 -0.01 -0.04 -0.02 -0.00 -0.04 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.07 0.00 0.00 -0.07 0.04 0.01 -0.03 -0.00 -0.01 -0.09 -0.03 -0.00 0.02 -0.00 0.00 0.25 0.00 0.03 0.01 0.00 -0.04 0.00 -0.04 -0.02 -0.17 0.03 -0.03 0.02 -0.02 -0.05 0.00 0.03 0.03 -0.00 -0.01 0.03 -0.08 -0.01 0.01 0.01 0.01 -0.01 0.02 -0.03 0.01 -0.05 0.07 0.02 0.19 0.02 -0.01 0.02 -0.05 -0.01 -0.03 -0.15 -0.05 0.23 -0.04 0.09 0.18 0.03 0.05 -0.05 -0.47 -0.26 0.12 0.28 0.25 0.14 -0.02 -0.05 0.01 0.02 -0.07 0.02 -0.01 0.07 -0.01 -0.03 -0.04 -0.01 0.01 0.11 -0.00 0.05 -0.06 0.02 0.12 -0.02 0.09 -0.06 0.01 -0.03 0.28 0.07 0.28 0.03 0.03 0.09 -0.01 0.01 -0.03 0.01 0.00 0.00 -0.03 -0.02 -0.02 -0.02 0.02 -0.02 -0.02 0.02 0.01 0.00 -0.00 -0.03 0.00 0.00 0.00 0.15 -0.08 0.01 0.00 0.10 0.04 0.00 -0.06 0.00 -0.04 0.03 0.00 -0.00 0.02 0.05 -0.02 -0.08 -0.02 0.05 0.04 0.01 0.07 -0.10 0.27 0.08 0.06 -0.19 0.00 0.04 -0.11 -0.03 -0.03 0.09 0.01 -0.00 0.01 -0.13 -0.01 -0.01 -0.00 0.00 0.00 -0.18 0.17 0.24 -0.17 -0.09 -0.00 0.04 0.06 -0.12 -0.13 0.08 0.01 -0.11 0.08 0.01 -0.07 -0.07 0.04 0.11 -0.16 0.02 -0.05 0.04 -0.03 -0.05 -0.08 -0.04 0.03 0.22 -0.03 -0.09 0.17 -0.27 -0.28 0.08 -0.28 -0.30 -0.11 0.21 0.07 0.01 0.03 0.03 0.01 0.04 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.04 -0.00 0.04 0.05 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 0.01 0.00 -0.00 -0.06 0.08 -0.05 0.00 0.15 0.07 -0.03 -0.13 -0.03 0.03 -0.03 0.04 -0.01 -0.01 -0.03 -0.05 -0.15 -0.02 0.11 0.07 0.01 -0.02 0.02 -0.07 -0.03 -0.02 0.07 -0.01 -0.01 0.03 0.02 0.01 -0.02 -0.02 -0.00 -0.05 0.04 0.00 -0.00 0.01 0.00 0.01 -0.23 0.32 0.28 -0.28 -0.18 -0.05 0.03 0.05 -0.22 0.20 -0.00 -0.03 -0.03 -0.11 -0.03 -0.14 -0.09 0.06 0.13 -0.23 0.04 -0.08 0.15 -0.06 -0.12 -0.19 -0.03 0.03 0.40 -0.03 0.00 -0.07 0.08 0.04 -0.02 0.06 0.14 0.04 -0.06 -0.09 -0.02 -0.08 -0.01 -0.01 -0.02 0.01 -0.00 0.01 -0.03 -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 0.00 -0.00 -0.00 0.00 0.05 -0.02 0.02 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.02 -0.00 0.02 0.01 -0.00 -0.01 -0.07 0.01 -0.05 -0.10 -0.03 0.05 -0.01 0.04 -0.12 0.04 -0.04 0.14 0.00 0.00 0.01 0.30 0.03 -0.01 -0.00 0.00 -0.00 0.04 -0.00 -0.06 -0.00 0.03 0.06 0.01 0.02 0.00 -0.07 0.03 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 -0.06 0.03 0.00 0.00 0.06 -0.00 -0.02 -0.04 0.02 -0.02 0.01 0.02 -0.46 0.05 -0.15 -0.48 0.12 -0.44 -0.21 -0.12 0.28 0.02 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.01 0.07 0.02 -0.08 0.05 -0.00 0.05 -0.00 0.03 0.01 -0.01 0.01 0.01 -0.12 -0.03 0.10 0.09 -0.00 -0.06 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.30 0.11 -0.39 -0.05 0.13 0.24 0.07 0.08 -0.05 0.01 0.03 0.00 -0.04 0.03 -0.01 0.03 0.00 -0.08 -0.38 0.20 0.02 -0.02 0.43 -0.02 -0.14 -0.33 0.14 -0.13 0.13 0.12 0.07 0.02 0.04 0.08 -0.01 0.05 0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.01 -0.00 0.01 -0.06 -0.01 -0.13 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.00 -0.11 0.00 -0.00 0.00 -0.05 0.01 0.21 0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.06 -0.02 -0.00 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 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.67 0.09 0.07 0.25 0.07 0.61 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.04 -0.07 -0.02 -0.02 -0.09 0.03 0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.27 0.02 0.13 -0.04 -0.01 -0.05 0.09 0.02 0.01 -0.08 -0.01 0.09 -0.03 -0.03 -0.11 0.02 -0.06 0.04 -0.02 0.03 0.05 -0.02 0.07 -0.00 0.02 -0.01 -0.05 -0.01 0.03 -0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.17 -0.04 -0.06 0.33 0.23 0.13 -0.21 -0.36 -0.01 0.05 -0.08 -0.02 0.09 -0.08 0.03 -0.30 0.23 0.08 0.07 0.06 0.03 -0.13 -0.01 -0.04 -0.09 -0.15 -0.08 0.01 0.23 -0.03 -0.22 -0.02 -0.18 -0.24 0.00 -0.09 0.09 0.02 -0.05 -0.02 0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.03 0.03 0.01 -0.07 0.03 -0.03 0.05 -0.03 0.02 -0.00 -0.01 -0.00 0.06 0.01 -0.04 0.05 -0.01 0.05 -0.02 0.01 -0.03 0.07 -0.02 0.06 -0.06 -0.00 -0.00 -0.05 -0.02 0.06 0.05 0.01 -0.01 0.01 0.00 0.02 -0.02 0.01 -0.02 -0.01 -0.00 0.00 -0.03 -0.00 -0.06 -0.19 -0.08 0.01 0.13 0.22 0.02 -0.07 0.03 0.00 0.10 -0.07 -0.00 0.18 -0.09 -0.07 -0.09 -0.04 -0.02 0.08 0.06 0.03 0.04 0.06 0.07 -0.03 -0.15 0.04 -0.49 0.06 -0.27 -0.20 -0.01 -0.02 0.53 0.12 -0.23 0.05 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.00 -0.04 -0.04 -0.01 -0.01 0.00 0.03 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.01 0.20 0.01 -0.10 0.04 -0.06 0.07 -0.03 0.04 0.01 -0.06 -0.01 0.08 -0.03 0.03 0.07 -0.00 0.07 -0.03 0.01 -0.05 -0.02 0.00 -0.00 0.07 0.02 0.00 -0.01 0.01 -0.02 -0.07 -0.00 -0.01 -0.02 -0.00 -0.02 0.01 -0.00 0.01 0.01 0.00 0.00 -0.05 -0.00 -0.11 -0.24 -0.05 0.08 0.14 0.20 -0.03 0.19 -0.15 -0.02 -0.02 0.01 0.02 0.25 -0.08 -0.10 -0.11 -0.10 -0.03 0.12 0.09 0.03 0.05 0.07 0.10 -0.05 -0.22 0.05 0.29 -0.07 0.11 -0.07 0.01 -0.07 -0.56 -0.12 0.21 -0.08 -0.01 -0.04 0.04 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.02 0.01 -0.01 -0.01 -0.09 -0.00 0.16 0.01 -0.00 -0.07 0.06 0.01 0.01 -0.02 -0.05 0.12 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.04 0.02 -0.07 0.02 -0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.03 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.06 -0.01 -0.10 0.00 -0.00 0.01 0.03 0.00 -0.00 -0.10 -0.12 0.16 0.10 0.14 0.15 -0.03 -0.05 -0.01 0.49 -0.41 0.03 -0.28 0.35 0.04 0.02 0.00 -0.01 -0.00 -0.02 0.00 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.21 0.04 -0.13 -0.01 -0.00 0.00 0.15 0.03 -0.07 -0.24 -0.04 -0.17 0.11 0.02 0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.10 -0.02 -0.00 0.07 0.01 -0.01 -0.03 0.00 0.10 -0.13 -0.06 -0.00 0.03 -0.02 0.01 -0.00 0.00 0.00 0.06 0.04 0.00 0.14 0.01 0.02 -0.03 -0.00 -0.02 0.01 0.00 0.02 0.04 0.00 -0.00 0.03 -0.00 0.01 -0.06 -0.01 0.02 -0.04 0.01 -0.03 0.00 -0.01 -0.05 0.01 0.00 0.00 -0.01 -0.00 -0.03 0.06 -0.05 -0.01 -0.05 -0.13 -0.17 0.05 0.13 0.14 0.12 -0.05 0.03 0.13 -0.06 -0.03 -0.07 -0.01 0.03 0.01 0.08 0.01 -0.04 -0.03 -0.01 -0.02 -0.02 -0.03 0.02 0.08 -0.02 -0.03 0.02 -0.03 -0.25 0.01 -0.10 -0.27 -0.05 0.07 0.57 0.08 0.14 -0.30 -0.05 -0.39 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.03 0.01 -0.09 0.00 -0.00 0.06 0.00 -0.02 -0.03 0.00 0.09 0.12 0.07 -0.00 -0.04 0.03 -0.01 0.00 -0.00 -0.01 0.06 -0.03 0.01 -0.13 -0.00 -0.02 0.03 0.00 0.03 -0.01 -0.00 -0.03 -0.04 -0.01 0.01 -0.03 0.00 -0.01 0.05 0.01 -0.01 0.04 -0.01 0.03 -0.00 -0.01 -0.04 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.09 0.09 0.03 0.09 0.20 0.24 -0.08 -0.21 -0.22 0.02 0.03 -0.01 -0.01 0.02 0.01 0.09 0.03 -0.04 -0.02 -0.13 -0.01 0.06 0.05 0.02 0.02 0.03 0.04 -0.03 -0.10 0.02 0.04 -0.02 0.03 0.22 -0.01 0.09 0.23 0.04 -0.06 0.53 0.08 0.13 -0.29 -0.06 -0.38 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.04 0.00 -0.03 -0.03 0.01 0.03 0.01 -0.00 -0.02 0.01 0.00 0.01 0.08 0.07 0.04 0.03 -0.04 0.01 0.03 -0.01 0.04 0.02 -0.03 -0.02 -0.07 -0.01 0.01 -0.03 -0.00 -0.05 0.01 0.00 0.05 -0.04 -0.00 0.00 -0.02 0.00 -0.01 0.04 0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.01 0.00 -0.00 0.20 -0.14 -0.17 -0.25 -0.34 -0.33 0.19 0.43 0.39 0.03 -0.04 -0.01 -0.03 0.06 0.03 -0.10 -0.10 0.05 0.02 0.24 0.01 -0.09 -0.12 -0.02 -0.03 -0.02 -0.07 0.06 0.13 -0.04 -0.04 -0.00 -0.03 0.21 -0.01 0.09 0.12 0.02 -0.03 0.04 0.01 0.00 -0.01 -0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.08 -0.02 -0.04 -0.03 0.01 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.05 -0.00 -0.01 -0.08 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.13 -0.23 0.31 -0.08 -0.20 -0.22 -0.00 0.08 0.18 0.01 -0.00 -0.00 -0.03 -0.00 -0.00 -0.10 0.52 -0.04 0.05 -0.48 0.00 0.10 0.22 0.01 0.01 -0.04 0.16 -0.14 -0.15 0.10 -0.05 0.01 -0.03 0.09 -0.01 0.05 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.05 0.00 -0.01 0.07 0.01 0.00 -0.01 -0.00 -0.05 -0.04 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.06 -0.02 0.06 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.11 -0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.01 -0.02 0.00 -0.01 -0.00 0.00 0.01 0.03 0.03 -0.08 -0.06 -0.00 0.05 0.01 0.06 -0.04 0.04 0.06 0.06 -0.01 -0.04 -0.06 0.06 -0.03 -0.01 -0.10 0.02 -0.00 0.02 -0.08 0.00 -0.01 0.07 -0.00 -0.01 -0.03 -0.00 0.00 0.01 -0.02 0.02 0.02 -0.02 -0.51 0.10 -0.35 0.52 -0.06 0.31 -0.21 -0.05 0.07 -0.06 -0.01 -0.01 -0.23 -0.04 -0.15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.10 0.01 0.02 0.16 0.02 -0.01 -0.02 -0.01 -0.11 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.05 -0.01 0.00 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.08 0.02 -0.03 -0.04 0.00 -0.01 -0.03 0.00 -0.01 0.02 0.00 -0.00 -0.02 -0.00 0.01 -0.02 -0.02 0.06 -0.14 -0.01 0.13 -0.00 -0.08 0.03 -0.01 0.00 0.02 0.02 0.05 0.05 0.11 -0.09 -0.01 -0.28 0.13 0.02 0.00 -0.05 0.00 -0.00 0.05 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.02 -0.01 0.28 -0.05 0.18 -0.32 0.04 -0.19 0.12 0.03 -0.05 -0.16 -0.02 -0.04 -0.56 -0.10 -0.37 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.03 0.01 0.00 0.01 0.00 -0.03 -0.03 -0.00 0.02 -0.02 -0.00 0.02 -0.01 0.04 -0.06 -0.01 -0.02 0.04 -0.00 0.00 0.00 -0.00 -0.01 0.03 -0.01 -0.14 0.39 0.02 -0.01 0.01 -0.01 0.00 -0.02 0.14 0.06 -0.14 -0.16 0.04 -0.16 -0.17 0.04 -0.16 0.19 0.06 -0.13 0.02 0.00 0.00 0.01 -0.08 0.25 0.01 -0.00 -0.02 0.05 0.30 -0.15 -0.02 -0.08 -0.11 -0.03 -0.08 -0.10 0.01 0.06 -0.02 -0.05 -0.04 -0.01 -0.04 0.20 0.00 0.02 -0.12 -0.01 0.05 0.03 0.01 0.01 0.02 0.05 -0.02 -0.06 0.01 -0.29 0.08 -0.25 0.31 -0.03 0.13 -0.17 -0.03 0.03 0.06 0.01 0.01 0.06 0.01 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.04 -0.01 0.00 0.00 -0.05 -0.00 0.04 0.02 0.00 -0.03 0.05 0.00 -0.04 -0.01 -0.01 0.02 0.02 -0.05 0.07 0.01 0.01 -0.02 0.03 0.00 -0.02 0.00 0.01 -0.02 0.05 -0.07 0.01 -0.05 0.01 -0.02 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.04 -0.00 0.02 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.01 0.70 -0.20 0.02 -0.03 -0.07 0.03 0.06 0.07 -0.16 0.06 0.02 0.15 -0.02 0.01 -0.11 0.50 0.00 -0.06 0.14 -0.00 0.12 0.02 0.05 0.07 0.14 0.05 0.01 -0.08 -0.04 0.01 -0.00 0.01 -0.04 0.00 -0.02 0.01 0.00 -0.01 -0.09 -0.01 0.01 -0.06 -0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 0.01 -0.00 -0.12 -0.01 0.07 0.03 -0.00 -0.06 0.14 0.01 -0.10 -0.01 -0.00 -0.04 -0.03 0.02 0.00 0.01 0.01 0.03 0.07 0.01 -0.02 -0.00 -0.00 0.02 -0.04 0.07 -0.01 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.11 -0.01 0.07 0.00 -0.00 0.01 0.02 0.01 0.08 0.12 -0.30 -0.07 -0.03 -0.08 -0.09 -0.06 -0.14 -0.20 -0.39 0.18 0.04 0.46 -0.19 -0.00 0.05 -0.30 0.01 0.10 -0.32 -0.01 -0.07 0.00 -0.04 -0.06 -0.12 0.00 -0.04 0.01 0.06 -0.02 0.00 -0.01 0.05 -0.01 0.03 -0.03 -0.01 0.02 -0.15 -0.01 0.08 -0.11 -0.02 -0.08 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.03 0.00 -0.00 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.01 0.04 0.00 -0.03 0.00 0.01 -0.05 0.06 0.02 -0.13 -0.03 -0.02 0.01 0.02 -0.00 0.01 -0.01 -0.00 0.01 0.02 -0.09 0.02 -0.03 -0.00 0.03 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 -0.00 0.03 0.00 -0.00 0.01 0.02 0.00 0.02 -0.36 -0.19 0.46 -0.03 0.07 0.12 -0.03 0.01 0.13 -0.10 0.09 -0.00 0.10 -0.07 -0.01 0.05 0.08 -0.06 -0.20 0.63 0.03 0.03 -0.01 0.05 0.06 0.13 -0.05 0.07 0.07 -0.09 -0.00 -0.00 0.00 0.06 -0.01 0.04 -0.05 -0.01 0.03 0.00 0.00 0.05 -0.02 -0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.03 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.01 -0.02 0.00 -0.03 0.02 0.00 0.04 -0.01 -0.06 -0.13 0.04 -0.03 0.01 -0.00 0.00 0.00 -0.01 0.05 -0.01 0.01 -0.02 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.06 0.08 0.14 0.35 0.38 0.17 0.40 0.54 -0.14 0.17 -0.04 -0.14 0.12 0.04 0.01 -0.11 0.02 0.07 -0.23 -0.01 -0.04 0.09 -0.01 0.03 0.00 -0.03 -0.03 0.05 0.01 -0.00 -0.00 0.01 0.04 -0.01 0.04 -0.08 -0.02 0.04 0.01 0.00 0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.02 -0.05 -0.05 -0.01 -0.02 0.04 0.00 -0.02 0.06 -0.01 0.00 -0.00 0.00 0.02 -0.00 -0.02 -0.04 -0.11 0.10 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.06 -0.00 0.05 0.00 -0.00 0.00 0.05 0.01 0.04 0.03 0.01 -0.02 0.03 0.10 0.11 0.04 0.10 0.15 0.55 -0.46 0.09 0.36 -0.40 -0.14 -0.02 0.03 0.01 0.02 -0.06 -0.00 0.00 0.02 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.01 0.02 -0.00 0.01 0.02 -0.00 0.01 0.01 0.00 -0.00 0.14 0.02 0.13 -0.06 -0.01 -0.10 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.00 0.12 0.12 0.01 0.02 -0.07 -0.01 0.04 0.04 0.01 -0.03 0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.05 0.05 -0.03 -0.02 0.00 -0.02 -0.00 0.01 0.00 0.00 -0.01 0.00 0.04 -0.00 0.01 -0.03 -0.01 0.01 -0.04 -0.00 -0.00 0.05 0.00 0.00 0.11 0.01 -0.08 -0.00 0.01 -0.03 -0.13 -0.02 -0.08 -0.05 0.02 0.06 0.02 0.09 0.10 0.03 0.08 0.15 -0.19 -0.16 0.13 0.57 -0.42 -0.11 0.02 -0.05 -0.00 0.00 -0.02 -0.00 -0.01 0.04 0.01 0.02 0.02 -0.01 -0.01 0.04 -0.01 0.02 -0.01 0.05 0.11 -0.03 0.10 -0.12 -0.04 0.08 -0.29 -0.05 -0.23 0.10 0.03 0.22 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.06 -0.09 -0.06 -0.02 0.01 0.01 -0.01 0.01 0.00 0.03 -0.02 0.05 -0.02 0.10 0.03 0.02 -0.03 0.00 -0.09 0.00 -0.02 0.06 0.02 -0.03 0.08 0.01 -0.02 -0.09 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.03 0.09 -0.01 -0.00 -0.01 -0.35 0.51 0.20 -0.02 -0.06 -0.08 -0.02 0.00 0.12 0.01 -0.02 0.01 0.09 -0.08 -0.02 0.18 -0.43 -0.01 -0.04 -0.08 -0.01 -0.07 0.04 -0.02 0.05 0.01 0.03 -0.07 0.12 0.05 -0.01 0.03 -0.09 -0.18 0.05 -0.19 0.29 0.09 -0.20 -0.03 -0.01 -0.02 0.01 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.03 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.05 0.05 -0.09 -0.05 -0.02 0.03 0.04 -0.00 -0.01 -0.00 -0.03 0.02 -0.07 -0.01 0.08 0.02 0.02 0.00 -0.00 0.11 -0.00 0.03 -0.07 -0.02 0.04 -0.09 -0.02 0.02 0.10 0.00 0.02 -0.02 -0.00 0.01 -0.01 0.04 -0.11 0.03 0.00 0.02 -0.28 0.50 0.11 -0.04 -0.15 -0.19 -0.05 -0.07 -0.04 0.10 -0.03 -0.02 -0.11 0.10 0.03 0.15 -0.36 -0.01 -0.05 -0.06 -0.01 -0.07 -0.08 -0.05 -0.03 -0.07 0.05 -0.06 -0.01 0.08 0.02 -0.04 0.11 0.19 -0.06 0.22 -0.33 -0.10 0.23 0.07 0.01 0.04 -0.02 -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 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.03 -0.13 0.01 0.01 -0.00 0.00 -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 -0.01 0.00 0.00 0.00 0.05 -0.05 -0.06 -0.04 -0.06 -0.07 -0.02 -0.07 -0.07 0.01 0.00 -0.01 -0.03 0.03 0.01 0.01 -0.03 0.00 0.03 -0.05 -0.00 0.06 0.52 0.16 0.37 0.41 -0.03 -0.05 0.55 -0.19 0.00 -0.00 0.01 0.02 -0.01 0.02 -0.03 -0.01 0.02 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.00 0.08 -0.03 -0.00 -0.03 -0.01 -0.00 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.10 -0.04 -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 -0.05 -0.01 -0.06 -0.00 -0.00 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 0.02 0.00 -0.00 0.02 0.21 0.43 -0.38 0.55 0.29 0.43 -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 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.13 0.01 -0.01 -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 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.03 0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.01 0.01 0.03 -0.03 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.33 0.14 -0.42 0.47 0.17 0.25 -0.33 -0.08 -0.17 0.16 0.18 0.03 -0.29 0.02 0.30 -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 0.18 0.03 0.14 -0.11 -0.01 -0.06 -0.05 -0.00 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 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 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.07 -0.01 -0.13 -0.00 -0.00 0.00 0.10 0.02 0.06 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.02 -0.64 -0.21 0.31 -0.14 -0.30 -0.30 -0.01 -0.01 0.01 -0.02 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.24 0.01 -0.05 -0.12 -0.03 -0.24 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.02 -0.00 0.00 -0.05 -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 0.01 -0.05 0.00 0.10 0.03 0.02 0.02 0.08 -0.05 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.11 -0.05 0.12 -0.11 0.02 -0.07 0.20 -0.44 -0.03 0.14 0.04 0.65 -0.28 0.38 0.13 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 -0.00 0.00 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 -0.03 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.15 0.03 -0.05 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.05 -0.04 0.11 -0.11 0.02 -0.09 -0.12 0.03 -0.12 -0.07 -0.03 0.08 -0.00 -0.00 -0.00 0.13 -0.00 0.03 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.01 -0.00 -0.01 0.02 0.00 -0.03 0.01 0.03 -0.04 -0.00 -0.02 -0.09 0.02 -0.04 0.03 0.04 -0.05 -0.04 -0.03 0.06 0.49 -0.06 0.27 0.50 -0.05 0.26 0.43 0.08 -0.13 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.07 0.01 0.01 -0.04 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.06 0.00 -0.01 0.01 0.05 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.25 -0.01 -0.31 0.35 0.04 0.19 0.52 -0.05 0.22 -0.18 -0.23 0.19 0.29 0.11 -0.36 0.03 -0.00 0.02 0.03 -0.00 0.02 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.06 -0.04 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.03 0.00 0.02 0.67 -0.05 -0.14 0.14 0.55 -0.42 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.03 -0.05 -0.00 -0.02 -0.05 0.09 0.00 -0.00 0.02 -0.11 0.03 -0.05 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.01 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 -0.12 -0.01 0.01 -0.10 -0.02 -0.09 -0.18 -0.02 -0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.29 0.03 0.04 -0.00 -0.00 -0.00 0.21 0.03 0.17 -0.00 -0.01 0.00 0.07 -0.00 -0.01 0.02 0.06 -0.04 0.09 0.04 -0.06 0.18 0.01 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.53 -0.08 -0.24 -0.32 -0.06 -0.50 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 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.04 0.12 -0.34 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.16 -0.08 0.18 0.05 -0.07 0.21 -0.02 0.07 -0.21 0.21 0.11 -0.27 0.00 0.00 0.00 -0.07 -0.14 0.40 0.00 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 -0.02 0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.35 -0.02 -0.02 0.20 0.05 -0.10 -0.45 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.23 0.00 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 0.27 0.03 -0.03 0.35 -0.02 0.15 -0.29 0.03 -0.14 -0.30 -0.03 0.01 0.00 0.00 0.00 0.14 -0.01 0.07 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.36 0.08 -0.31 0.30 -0.06 0.24 0.22 0.10 -0.24 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.02 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.21 -0.09 0.52 0.38 -0.29 -0.06 -0.46 -0.14 -0.46 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.06 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 0.02 0.04 0.00 -0.02 0.01 -0.05 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.53 -0.16 -0.52 -0.24 -0.08 0.58 0.01 0.00 -0.02 0.08 -0.06 -0.01 0.04 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 -0.00 -0.00 -0.00 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 -0.07 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 -0.12 -0.04 -0.10 -0.06 0.28 -0.20 0.87 -0.30 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.03 -0.01 0.07 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.07 0.01 -0.00 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.22 -0.07 -0.18 0.01 -0.04 0.03 -0.06 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.35 0.11 0.33 -0.26 -0.09 0.58 0.15 0.06 -0.34 -0.01 0.01 0.01 -0.23 -0.07 -0.22 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 -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 0.53 0.17 0.43 -0.01 0.04 -0.03 0.12 -0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.02 -0.06 0.05 0.02 -0.11 0.18 0.07 -0.40 -0.13 0.11 0.04 -0.34 -0.11 -0.32 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 -0.07 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.35 0.11 0.28 -0.01 0.04 -0.03 0.05 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.22 0.06 0.20 -0.07 -0.02 0.15 0.02 0.02 -0.08 0.52 -0.42 -0.09 0.29 0.11 0.30 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.04 -0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.31 0.10 0.25 -0.01 0.08 -0.06 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.19 0.06 0.18 -0.15 -0.05 0.34 -0.21 -0.10 0.51 -0.40 0.32 0.06 0.10 0.03 0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.21 0.33 0.60 0.20 0.36 -0.56 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 -0.07 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 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 -0.05 -0.01 -0.04 -0.12 0.74 -0.56 -0.32 0.10 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.06 0.02 -0.01 -0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.10 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.20 0.32 0.58 -0.21 -0.38 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.03 0.02 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.23 0.14 -0.34 0.01 0.01 -0.02 0.40 -0.23 0.77 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.05 0.03 -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 0.00 0.00 0.00 -0.05 -0.03 0.07 -0.53 -0.31 0.78 0.03 -0.02 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 0.02 -0.06 -0.01 -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 -0.00 0.00 -0.00 -0.48 -0.28 0.70 0.06 0.03 -0.09 0.19 -0.11 0.36 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -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 -0.07 -0.00 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.07 0.77 0.04 -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 0.03 -0.00 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.31 0.03 0.94 0.05 0.00 -0.04 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 327.05413 0.99999 0.0046 -6.1E-4 -0.00458 0.99959 0.02819 7.4E-4 -0.02819 0.9996 asymmetric 1 0.02080 0.00762 0.00693 0.43334 0.15873 0.14436 729555.1 36.49 45.60 48.24 81.19 89.75 133.80 151.28 162.10 210.69 238.40 245.60 287.95 299.04 338.92 367.82 402.06 429.86 465.45 528.83 559.15 575.51 597.00 644.09 667.87 723.06 741.46 825.22 921.44 963.90 975.52 993.52 1031.86 1072.01 1073.62 1141.43 1156.22 1166.71 1206.23 1238.79 1262.05 1264.02 1266.43 1295.77 1364.17 1390.23 1394.09 1402.01 1413.95 1467.86 1471.21 1483.60 1523.00 1540.42 1542.15 1606.49 1609.74 1644.75 1657.96 1675.42 1698.17 1730.97 1765.04 1774.09 1793.31 1843.79 1853.50 1854.84 1880.96 1908.94 1923.06 1949.27 1981.63 1995.90 2004.32 2019.33 2024.55 2034.82 2098.85 2123.32 2124.76 2143.67 2148.32 2150.79 2181.31 2205.67 2289.75 2330.10 4343.73 4359.71 4380.53 4402.60 4430.16 4442.67 4443.63 4467.50 4491.26 4550.70 4605.98 4620.54 4628.64 4673.54 4703.41 0.277873 0.296915 0.297859 0.227964 -1777.665357 -1777.646316 -1777.645371 -1777.715266 186.317 71.416 147.107 0.000 0.000 0.000 0.889 2.981 43.250 0.889 2.981 34.736 184.539 65.455 69.120 1 0.593 1.985 6.163 2 0.594 1.983 5.720 3 0.594 1.983 5.609 4 0.596 1.975 4.578 5 0.597 1.972 4.380 6 0.602 1.954 3.596 7 0.605 1.945 3.357 8 0.607 1.939 3.222 9 0.617 1.907 2.718 10 0.624 1.885 2.484 11 0.626 1.879 2.428 12 0.638 1.840 2.132 13 0.641 1.829 2.063 14 0.655 1.786 1.836 15 0.666 1.753 1.691 16 0.680 1.712 1.537 17 0.692 1.676 1.424 18 0.708 1.628 1.292 19 0.740 1.539 1.090 20 0.757 1.494 1.005 21 0.766 1.470 0.963 22 0.778 1.438 0.909 23 0.807 1.366 0.803 24 0.822 1.329 0.754 25 0.858 1.244 0.652 26 0.870 1.216 0.621 27 0.930 1.088 0.497 0.904742e+23 22.956525 52.859351 0.446834e+08 7.650147 17.615114 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.870953e+07 6.939995 15.979928 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9432304 3.493E-9 8.136E-6 0.2778729 0.2969148 -1777.6463156 -1777.6453714 -1777.7152665 7.8608733,-14.2788607,6.4179874,-5.7936037,-4.7925157,-1.2352836 C01 [X(C14H15Cl2N3O2)] -0.5322035 1.1775919 0.543896 -0.1033097 -0.0465888 -0.1700977 -0.0588475 -0.2090284 -0.2120344 -0.2061487 -0.2383291 -0.9388618 -0.4056111 -0.485934 -0.0710457 -0.5012573 -0.8469466 -0.1056395 -0.0558922 -0.0797893 -0.1465771 -1.6251099 0.1198231 0.1033753 0.1140556 -0.8067605 0.0494544 0.1148629 -0.0511889 -0.733081 -1.3263838 -0.2285541 0.2798329 -0.2188505 -0.7521891 0.1525841 0.2598356 0.1444597 -0.8485054 -0.3599692 -0.3182401 -0.0194014 -0.3617993 -0.7703083 -0.1369718 0.0642444 -0.0510666 -0.0378915 -0.4076989 -0.0375342 -0.1899919 0.0563078 -0.1030815 -0.0296083 -0.3068028 -0.3470794 -0.5276654 -0.5484841 -0.2359257 -0.0860714 -0.1933579 -0.9092789 0.0219711 -0.0629505 0.1881289 -0.6126595 1.5209507 0.143565 -0.1548896 0.1540619 1.2198041 -0.1313083 -0.084087 -0.1490073 0.9471191 0.9159324 -0.1693162 -0.1079877 -0.1832851 0.4869298 0.0827805 -0.388669 0.1127208 0.4377762 0.9059973 0.2168479 -0.1822886 0.1550052 0.3855629 0.0362271 0.0563401 0.0390064 0.254546 0.1901239 0.2238563 0.0516372 0.2411867 0.5871575 0.0268487 0.0393408 0.0720298 0.1542813 -0.1624978 0.0572686 -0.0124343 -0.0903062 -0.2503212 -0.0621119 0.0034056 -0.0288511 -0.3663963 0.0649643 0.0032893 0.014866 0.0831299 -0.0300572 -0.0588418 0.0572108 0.0038242 0.1105421 0.0719389 0.0338554 0.0514372 0.0570964 0.052751 -0.0056723 0.0414972 -0.0171108 0.117031 0.1170712 0.1923098 0.306116 0.1950853 0.2619195 0.3667706 0.1689224 0.2166472 1.2889393 -0.0844414 0.0733587 0.0107768 0.0512515 -0.0141532 0.0278302 0.0700164 0.0933687 0.0305344 -0.2363422 -0.1870089 -0.1420157 -0.1995901 -0.3793131 -0.2101188 -0.1091873 -0.1661383 -0.3202271 -0.2107981 -0.1359049 0.0449621 -0.1267283 -0.341369 0.069974 0.0182089 0.01758 -0.0575913 0.3930029 0.4811407 0.1461824 0.3387428 0.6865105 0.1198976 0.1172444 0.2015433 0.1948302 0.4646432 0.7491295 0.0869229 0.7513661 1.1503946 0.1005099 0.1167783 0.1389499 0.2806189 0.1841415 0.0118132 0.2140524 0.0892443 0.1958162 -0.1450442 0.2407473 -0.1776748 0.5428625 -0.1080766 -0.0599805 -0.055672 -0.0539517 0.0066282 -0.0606458 -0.0880321 -0.0522749 0.0194306 0.0183662 -0.0085398 0.0674786 0.0134857 0.0735212 -0.0906396 0.1175612 -0.0375361 -0.0554606 -0.0375401 -0.0394246 -0.0013054 -0.0923967 -0.1965562 0.0155122 -0.0365374 -0.0231886 0.0609375 0.0187983 -0.0576871 -0.0412525 0.0301437 0.0155781 -0.0016475 -0.0853366 -0.0058619 0.0697748 0.0766909 -0.0734616 0.0026772 -0.0271166 0.0504678 -0.0066126 0.0700757 0.0068523 -0.0093088 -0.1094638 -0.0686617 -0.0762596 -0.0441456 0.0163213 -0.0411638 -0.1076277 -0.0761797 0.0037405 0.053013 0.0092776 0.0339818 0.0261873 -0.0218054 0.0920164 0.0466693 0.1137281 -0.1273298 0.039152 0.011269 0.002943 -0.0217384 0.0303666 0.1289724 0.0469103 0.1109905 -0.1334902 0.0181818 0.0526158 0.0291571 0.0901841 -0.1757149 -0.057848 0.039615 -0.0438124 0.0807713 -0.1175663 -0.0546768 -0.0712386 -0.0976122 0.0536118 -0.0643484 -0.1247608 -0.0689708 -0.0222037 0.1729301 -0.0112365 0.0114687 -0.0070428 0.1273929 0.0283639 0.0242278 0.0391309 0.035512 0.1581516 -0.0421223 0.012217 -0.048081 0.1115067 0.0365127 0.0139283 0.0353631 0.0726205 0.1472913 -0.0519105 -0.0427873 -0.0539384 0.1097416 -0.0498973 -0.0411315 -0.045139 0.0277395 0.1641119 -0.0189232 -0.0255356 -0.0324768 0.1172978 0.045879 -0.0133707 0.0601778 0.1224148 0.1478395 -0.0477881 -0.0198096 -0.0340117 0.0676035 0.0680495 -0.0171085 0.0646972 0.0852269 251.789289|63.2083992|308.7312838|12.6790923|3.498018|283.1242557 0.000002400 -0.000001133 0.000011271 -0.000016845 -0.000002327 -0.000003010 0.000001773 -0.000007508 0.000007069 -0.000013009 -0.000001499 0.000011851 0.000013867 -0.000004954 0.000023101 0.000013775 0.000018523 0.000005960 0.000005771 -0.000004606 0.000002316 -0.000007693 0.000001140 -0.000015875 0.000001708 -0.000001583 -0.000017505 0.000014213 -0.000004081 0.000008989 0.000013076 0.000005570 0.000002030 0.000005668 0.000011468 0.000009388 -0.000002104 0.000001868 -0.000001475 -0.000007903 -0.000005499 -0.000006150 -0.000005297 -0.000002444 -0.000021920 -0.000005671 0.000003139 0.000000299 -0.000007321 -0.000002701 0.000010301 -0.000011965 -0.000000028 0.000000565 0.000002347 -0.000003711 -0.000011755 0.000006752 0.000028092 -0.000003888 0.000004682 -0.000015002 0.000009047 0.000003478 -0.000006606 -0.000001540 -0.000001377 0.000000285 -0.000002575 0.000001619 -0.000003215 -0.000001398 0.000002201 0.000004342 0.000006031 -0.000000005 0.000003167 0.000003407 -0.000003652 -0.000002436 -0.000004186 -0.000002369 -0.000005984 -0.000006351 -0.000003206 -0.000005644 -0.000006098 -0.000006091 -0.000005829 -0.000007980 -0.000001929 -0.000008325 -0.000008577 -0.000004570 0.000006530 0.000000159 -0.000004676 0.000003909 -0.000003010 -0.000007965 0.000009597 0.000000281 0.000009594 -0.000003299 0.000004657 0.000010726 0.000000785 0.000006568 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF20 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RR CONF20 octanol 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 589 A 568 A 568 910 589 85 85 2012.0699639969 36 36 36 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 -0.0445125861 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382233 0.000000 3.040021 6.787638 0.000000 4.592408 6.670372 2.275635 0.000000 4.528889 8.220506 2.856577 2.863342 0.000000 5.804028 8.965790 3.882909 3.139673 1.360845 0.000000 6.104436 10.306586 4.140668 4.471204 2.190641 2.258528 0.000000 3.208657 6.097927 1.418008 1.420547 2.477158 3.322758 4.339690 0.000000 4.320120 7.418696 1.448494 2.320491 3.675588 4.355968 4.537737 2.329949 0.000000 5.201472 7.719688 2.293933 1.440071 3.286637 3.504317 4.220700 2.325102 1.524147 0.000000 3.457031 6.793820 2.412130 2.421677 1.451447 2.458118 3.602663 1.544091 3.534393 3.336511 0.000000 2.782296 4.563119 2.454217 2.413650 3.817270 4.643916 5.810568 1.535677 3.302875 3.486423 2.522933 0.000000 4.561627 6.813706 2.459345 3.144075 5.056850 5.747563 6.061822 3.165232 1.527112 2.575591 4.618478 3.491111 0.000000 6.051330 7.961068 3.814634 4.180682 6.175480 6.676645 6.845076 4.533205 2.541572 3.247936 5.948479 4.938803 1.529994 0.000000 1.766903 4.013324 3.033516 3.735471 4.589392 5.627624 6.512050 2.590211 4.086759 4.643758 3.244989 1.400907 4.089019 5.589951 0.000000 4.050300 4.016287 3.599798 2.709751 4.715265 5.240019 6.746175 2.531379 4.072661 3.904477 3.482413 1.398772 4.001129 5.240874 2.388640 0.000000 2.681901 2.719735 4.365204 4.840915 5.907379 6.877943 7.884919 3.871849 5.273521 5.806473 4.508638 2.442848 4.980485 6.386548 1.393254 2.775940 0.000000 4.545332 2.730611 4.781709 4.090108 6.003997 6.556745 8.079062 3.831474 5.263671 5.226043 4.681965 2.442560 4.910952 6.082828 2.780953 1.390001 2.421111 0.000000 4.785454 9.126687 3.084087 3.780194 1.346160 2.211006 1.325083 3.300171 3.814229 3.757626 2.519650 4.690991 5.281051 6.289577 5.262269 5.756912 6.635853 7.037186 0.000000 3.984526 1.761802 5.069398 4.961247 6.493129 7.259678 8.561951 4.336184 5.752613 6.028514 5.083685 2.801362 5.320995 6.590919 2.393181 2.388692 1.388071 1.388627 7.395933 0.000000 6.561352 10.154363 4.469390 4.084255 2.095407 1.321027 1.362618 4.275215 4.773020 4.025665 3.492373 5.716129 6.265904 7.025720 6.628733 6.413272 7.944543 7.759880 2.102494 8.423183 0.000000 4.816665 8.394099 2.042352 3.230729 3.946855 4.624633 4.272088 3.186833 1.091995 2.179734 4.121404 4.275886 2.167278 2.739809 4.917297 5.142972 6.142719 6.328190 3.710778 6.739517 4.743056 0.000000 6.048601 7.935876 3.241570 2.055069 4.289329 4.305800 5.128766 3.192510 2.206395 1.089673 4.297074 4.082650 2.716057 2.949243 5.295597 4.178393 6.313830 5.398728 4.797750 6.337102 4.803206 2.812925 0.000000 5.714590 8.644649 2.763579 2.083834 2.889303 2.873795 3.355115 2.861693 2.181159 1.093608 3.412982 4.247882 3.485514 4.013285 5.371551 4.761856 6.620373 6.128394 3.181464 6.921275 3.121750 2.387378 1.786514 0.000000 4.101264 6.599504 3.344941 2.678481 2.068459 2.564570 4.228718 2.160786 4.335998 3.861847 1.088700 2.735114 5.309118 6.612537 3.556604 3.319119 4.618525 4.432091 3.334015 4.965595 3.802396 5.029689 4.674892 3.960130 0.000000 2.757974 6.692078 2.690176 3.361469 2.073269 3.271582 3.967180 2.174427 4.044948 4.185870 1.088362 2.771804 5.033148 6.451480 2.995778 3.930065 4.234551 4.946025 2.729827 5.051872 4.135069 4.533152 5.186194 4.286544 1.774675 0.000000 4.520167 5.927649 2.763639 2.858645 5.192887 5.818346 6.513178 2.979222 2.152076 2.732258 4.521081 2.922900 1.094917 2.169384 3.636350 3.123029 4.357587 3.937685 5.673437 4.467824 6.535334 3.062627 2.731563 3.792508 5.022667 4.993488 0.000000 4.046856 6.641283 2.599079 3.888927 5.426289 6.311063 6.425115 3.523412 2.130520 3.467499 4.890352 3.647854 1.094419 2.164246 3.858590 4.357315 4.679912 5.108100 5.519319 5.228560 6.807419 2.528351 3.770192 4.290865 5.669180 5.073893 1.760070 0.000000 6.704193 8.330922 4.204353 4.008177 6.188430 6.468160 6.811528 4.692778 2.827879 2.989101 6.065619 5.205857 2.185862 1.094292 6.075851 5.317075 6.891397 6.226529 6.405665 6.940366 6.809028 3.092148 2.359606 3.698232 6.617627 6.725734 2.536808 3.084587 0.000000 6.470302 7.807664 4.617704 4.976709 7.122663 7.660949 7.901477 5.271704 3.489150 4.214350 6.754199 5.404297 2.172161 1.093389 5.920615 5.568547 6.510159 6.192055 7.283683 6.619929 8.076751 3.750680 3.833195 5.054127 7.373174 7.201758 2.509105 2.502709 1.764584 0.000000 6.378910 8.846087 4.084233 4.790820 6.373140 6.904968 6.715394 5.044536 2.800888 3.668009 6.332946 5.634520 2.178936 1.095030 6.199053 6.117388 7.088689 7.019587 6.255734 7.444865 7.060851 2.551641 3.510614 4.201895 7.109506 6.771042 3.083877 2.522416 1.769051 1.768050 0.000000 4.917591 4.866672 3.843290 2.293113 4.638224 4.893018 6.576091 2.693070 4.048848 3.497407 3.624396 2.138555 4.092195 5.141230 3.369126 1.081299 3.857230 2.136322 5.754694 3.367555 6.065349 5.122259 3.592283 4.315789 3.347122 4.322503 3.211757 4.691864 4.993896 5.542766 6.048478 0.000000 2.784031 2.861991 5.056556 5.818441 6.630510 7.692362 8.530928 4.741683 6.026598 6.712097 5.259918 3.419124 5.690101 7.079550 2.152957 3.857396 1.081464 3.402270 7.238734 2.153377 8.706496 6.801189 7.262160 7.496960 5.431432 4.800208 5.171216 5.213503 7.689180 7.138693 7.705793 4.938687 0.000000 5.627444 2.879754 5.687679 4.686567 6.783616 7.177877 8.848513 4.684356 6.013217 5.805575 5.522870 3.419932 5.584013 6.590005 3.863305 2.152979 3.402786 1.082362 7.883910 2.154262 8.406482 7.098560 5.808086 6.714986 5.148586 5.885881 4.536389 5.886103 6.608434 6.619695 7.594999 2.467115 4.298301 0.000000 4.210629 8.997403 2.922462 4.237267 2.131791 3.236942 2.154368 3.465943 3.811015 4.166478 2.842179 4.708336 5.165634 6.235406 5.014937 5.935011 6.380036 7.133431 1.078229 7.303646 3.160238 3.598136 5.238556 3.765229 3.809588 2.689405 5.652860 5.190471 6.531244 7.173822 6.119702 6.107837 6.852618 8.065280 0.000000 7.629198 11.032175 5.441856 4.818905 3.136614 2.101705 2.155427 5.211187 5.580811 4.673931 4.480864 6.637842 7.049335 7.662913 7.624436 7.211719 8.917698 8.559144 3.144513 9.313998 1.079505 5.510039 5.288957 3.690941 4.655600 5.170968 7.311960 7.672347 7.324827 8.725855 7.676631 6.746640 9.714143 9.124412 4.173884 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4333407 0.1587299 0.1443639 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= 568 RedAO= T EigKep= 2.66D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.81D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94323035111 -1777.94323035 1 1.772217588533e+03 -8.208953325017e+03 2.646771479121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. PT1119.100S Sun Jul 25 00:28:56 2021 GINC-DUBNIO PAULAPLA 25-Jul-2021 0 Wavefunction etaconazole_RR CONF20 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9432304 RMSD=5.855e-09 Dipole=-0.5322044,1.1775918,0.543896 Quadrupole=7.8608679,-14.2788475,6.4179796,-5.7935865,-4.7925106,-1.2352695 PG=C01 [X(C14H15Cl2N3O2)] 0 0.6428405354 0.8767680741 -2.5004262371 0 3.0937062753 4.4377611956 0.7059755475 0 -1.3189571485 -0.5363023682 -0.6575191199 0 -0.6750821893 -1.0122274902 1.4726066117 0 -0.042494821 -3.0793217598 -0.4050731481 0 -0.0293608917 -3.9661437735 0.6270474401 0 -1.4377925297 -4.6614110869 -0.9958735982 0 -0.1849584333 -0.6769866557 0.1821242686 0 -2.4991898254 -0.4069952214 0.1722198302 0 -2.0945663164 -1.2381203272 1.38405103 0 0.693771603 -1.8296832599 -0.350172224 0 0.6399666852 0.6153584168 0.2695611358 0 -2.8174560144 1.0573218483 0.4664215373 0 -4.1829366098 1.2366944808 1.1328811946 0 1.0428625844 1.3578318699 -0.8480021151 0 1.0410291813 1.0841929345 1.5249120096 0 1.78947522 2.5276988617 -0.7249680571 0 1.7908965027 2.2443237532 1.6795018167 0 -0.8915509692 -3.5094465358 -1.3570404907 0 2.1520631876 2.9575425587 0.5440888671 0 -0.8770273059 -4.8956091217 0.2237255619 0 -3.3148522198 -0.872756279 -0.3847488949 0 -2.5442932758 -0.9087265882 2.3203373297 0 -2.2934504703 -2.3025984914 1.2313778134 0 1.5445232238 -1.9654393967 0.3154557153 0 1.0550050769 -1.5955969142 -1.3497952922 0 -2.0273344622 1.4781687694 1.09684929 0 -2.7909914334 1.5987228754 -0.4843345684 0 -4.2327531102 0.7245846045 2.0986637778 0 -4.3899407745 2.2955168477 1.3104884594 0 -4.9852684706 0.8402980595 0.5018318527 0 0.7478810504 0.5262520936 2.4035319515 0 2.0783709542 3.0873550935 -1.6041084273 0 2.0833375325 2.5841733277 2.6646353696 0 -1.0714214631 -2.9620959515 -2.2684308291 0 -1.0927546249 -5.768570159 0.8209958769 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF20 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 etaconazole_RR CONF20 octanol 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 589 A 568 A 568 910 589 85 85 2012.0699639969 36 36 36 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 -0.0445125861 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382233 0.000000 3.040021 6.787638 0.000000 4.592408 6.670372 2.275635 0.000000 4.528889 8.220506 2.856577 2.863342 0.000000 5.804028 8.965790 3.882909 3.139673 1.360845 0.000000 6.104436 10.306586 4.140668 4.471204 2.190641 2.258528 0.000000 3.208657 6.097927 1.418008 1.420547 2.477158 3.322758 4.339690 0.000000 4.320120 7.418696 1.448494 2.320491 3.675588 4.355968 4.537737 2.329949 0.000000 5.201472 7.719688 2.293933 1.440071 3.286637 3.504317 4.220700 2.325102 1.524147 0.000000 3.457031 6.793820 2.412130 2.421677 1.451447 2.458118 3.602663 1.544091 3.534393 3.336511 0.000000 2.782296 4.563119 2.454217 2.413650 3.817270 4.643916 5.810568 1.535677 3.302875 3.486423 2.522933 0.000000 4.561627 6.813706 2.459345 3.144075 5.056850 5.747563 6.061822 3.165232 1.527112 2.575591 4.618478 3.491111 0.000000 6.051330 7.961068 3.814634 4.180682 6.175480 6.676645 6.845076 4.533205 2.541572 3.247936 5.948479 4.938803 1.529994 0.000000 1.766903 4.013324 3.033516 3.735471 4.589392 5.627624 6.512050 2.590211 4.086759 4.643758 3.244989 1.400907 4.089019 5.589951 0.000000 4.050300 4.016287 3.599798 2.709751 4.715265 5.240019 6.746175 2.531379 4.072661 3.904477 3.482413 1.398772 4.001129 5.240874 2.388640 0.000000 2.681901 2.719735 4.365204 4.840915 5.907379 6.877943 7.884919 3.871849 5.273521 5.806473 4.508638 2.442848 4.980485 6.386548 1.393254 2.775940 0.000000 4.545332 2.730611 4.781709 4.090108 6.003997 6.556745 8.079062 3.831474 5.263671 5.226043 4.681965 2.442560 4.910952 6.082828 2.780953 1.390001 2.421111 0.000000 4.785454 9.126687 3.084087 3.780194 1.346160 2.211006 1.325083 3.300171 3.814229 3.757626 2.519650 4.690991 5.281051 6.289577 5.262269 5.756912 6.635853 7.037186 0.000000 3.984526 1.761802 5.069398 4.961247 6.493129 7.259678 8.561951 4.336184 5.752613 6.028514 5.083685 2.801362 5.320995 6.590919 2.393181 2.388692 1.388071 1.388627 7.395933 0.000000 6.561352 10.154363 4.469390 4.084255 2.095407 1.321027 1.362618 4.275215 4.773020 4.025665 3.492373 5.716129 6.265904 7.025720 6.628733 6.413272 7.944543 7.759880 2.102494 8.423183 0.000000 4.816665 8.394099 2.042352 3.230729 3.946855 4.624633 4.272088 3.186833 1.091995 2.179734 4.121404 4.275886 2.167278 2.739809 4.917297 5.142972 6.142719 6.328190 3.710778 6.739517 4.743056 0.000000 6.048601 7.935876 3.241570 2.055069 4.289329 4.305800 5.128766 3.192510 2.206395 1.089673 4.297074 4.082650 2.716057 2.949243 5.295597 4.178393 6.313830 5.398728 4.797750 6.337102 4.803206 2.812925 0.000000 5.714590 8.644649 2.763579 2.083834 2.889303 2.873795 3.355115 2.861693 2.181159 1.093608 3.412982 4.247882 3.485514 4.013285 5.371551 4.761856 6.620373 6.128394 3.181464 6.921275 3.121750 2.387378 1.786514 0.000000 4.101264 6.599504 3.344941 2.678481 2.068459 2.564570 4.228718 2.160786 4.335998 3.861847 1.088700 2.735114 5.309118 6.612537 3.556604 3.319119 4.618525 4.432091 3.334015 4.965595 3.802396 5.029689 4.674892 3.960130 0.000000 2.757974 6.692078 2.690176 3.361469 2.073269 3.271582 3.967180 2.174427 4.044948 4.185870 1.088362 2.771804 5.033148 6.451480 2.995778 3.930065 4.234551 4.946025 2.729827 5.051872 4.135069 4.533152 5.186194 4.286544 1.774675 0.000000 4.520167 5.927649 2.763639 2.858645 5.192887 5.818346 6.513178 2.979222 2.152076 2.732258 4.521081 2.922900 1.094917 2.169384 3.636350 3.123029 4.357587 3.937685 5.673437 4.467824 6.535334 3.062627 2.731563 3.792508 5.022667 4.993488 0.000000 4.046856 6.641283 2.599079 3.888927 5.426289 6.311063 6.425115 3.523412 2.130520 3.467499 4.890352 3.647854 1.094419 2.164246 3.858590 4.357315 4.679912 5.108100 5.519319 5.228560 6.807419 2.528351 3.770192 4.290865 5.669180 5.073893 1.760070 0.000000 6.704193 8.330922 4.204353 4.008177 6.188430 6.468160 6.811528 4.692778 2.827879 2.989101 6.065619 5.205857 2.185862 1.094292 6.075851 5.317075 6.891397 6.226529 6.405665 6.940366 6.809028 3.092148 2.359606 3.698232 6.617627 6.725734 2.536808 3.084587 0.000000 6.470302 7.807664 4.617704 4.976709 7.122663 7.660949 7.901477 5.271704 3.489150 4.214350 6.754199 5.404297 2.172161 1.093389 5.920615 5.568547 6.510159 6.192055 7.283683 6.619929 8.076751 3.750680 3.833195 5.054127 7.373174 7.201758 2.509105 2.502709 1.764584 0.000000 6.378910 8.846087 4.084233 4.790820 6.373140 6.904968 6.715394 5.044536 2.800888 3.668009 6.332946 5.634520 2.178936 1.095030 6.199053 6.117388 7.088689 7.019587 6.255734 7.444865 7.060851 2.551641 3.510614 4.201895 7.109506 6.771042 3.083877 2.522416 1.769051 1.768050 0.000000 4.917591 4.866672 3.843290 2.293113 4.638224 4.893018 6.576091 2.693070 4.048848 3.497407 3.624396 2.138555 4.092195 5.141230 3.369126 1.081299 3.857230 2.136322 5.754694 3.367555 6.065349 5.122259 3.592283 4.315789 3.347122 4.322503 3.211757 4.691864 4.993896 5.542766 6.048478 0.000000 2.784031 2.861991 5.056556 5.818441 6.630510 7.692362 8.530928 4.741683 6.026598 6.712097 5.259918 3.419124 5.690101 7.079550 2.152957 3.857396 1.081464 3.402270 7.238734 2.153377 8.706496 6.801189 7.262160 7.496960 5.431432 4.800208 5.171216 5.213503 7.689180 7.138693 7.705793 4.938687 0.000000 5.627444 2.879754 5.687679 4.686567 6.783616 7.177877 8.848513 4.684356 6.013217 5.805575 5.522870 3.419932 5.584013 6.590005 3.863305 2.152979 3.402786 1.082362 7.883910 2.154262 8.406482 7.098560 5.808086 6.714986 5.148586 5.885881 4.536389 5.886103 6.608434 6.619695 7.594999 2.467115 4.298301 0.000000 4.210629 8.997403 2.922462 4.237267 2.131791 3.236942 2.154368 3.465943 3.811015 4.166478 2.842179 4.708336 5.165634 6.235406 5.014937 5.935011 6.380036 7.133431 1.078229 7.303646 3.160238 3.598136 5.238556 3.765229 3.809588 2.689405 5.652860 5.190471 6.531244 7.173822 6.119702 6.107837 6.852618 8.065280 0.000000 7.629198 11.032175 5.441856 4.818905 3.136614 2.101705 2.155427 5.211187 5.580811 4.673931 4.480864 6.637842 7.049335 7.662913 7.624436 7.211719 8.917698 8.559144 3.144513 9.313998 1.079505 5.510039 5.288957 3.690941 4.655600 5.170968 7.311960 7.672347 7.324827 8.725855 7.676631 6.746640 9.714143 9.124412 4.173884 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4333407 0.1587299 0.1443639 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= 568 RedAO= T EigKep= 2.66D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.81D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94323035111 -1777.94323035 1 1.772217588533e+03 -8.208953325017e+03 2.646771479121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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 5.0038 247.78 0.0043 0.000 83 86 -0.23160 84 86 -0.34054 84 87 0.14259 85 86 0.19127 85 87 0.51386 -1777.75934273 2 Singlet-A 5.4516 227.43 0.1314 0.000 82 86 0.12037 83 86 0.32791 84 86 -0.16057 84 87 0.18405 85 86 0.51734 85 87 -0.19045 3 Singlet-A 5.5107 224.99 0.0280 0.000 82 86 -0.22313 83 86 -0.33641 84 86 0.42320 84 87 0.25423 85 86 0.28183 4 Singlet-A 5.6084 221.07 0.0520 0.000 82 87 0.22035 83 87 0.45090 84 87 -0.43738 85 86 0.16663 5 Singlet-A 5.7416 215.94 0.0027 0.000 85 88 0.54928 85 89 0.41247 6 Singlet-A 5.8431 212.19 0.0348 0.000 81 86 0.23787 82 86 0.56816 83 86 -0.25541 83 87 0.18488 7 Singlet-A 5.9290 209.11 0.0851 0.000 81 87 0.16712 82 87 0.52728 83 86 -0.17651 83 87 -0.24669 84 86 -0.17019 85 87 -0.24256 8 Singlet-A 6.0050 206.47 0.0235 0.000 83 88 0.24137 83 89 0.21784 84 88 0.48148 84 89 0.33987 9 Singlet-A 6.0525 204.85 0.6786 0.000 81 86 -0.27124 81 87 -0.10994 82 86 -0.13255 82 87 -0.12979 83 86 -0.22600 83 87 0.29460 83 88 0.11071 84 86 -0.27950 84 87 0.13286 85 86 -0.12780 85 87 -0.27294 85 89 -0.11615 10 Singlet-A 6.0935 203.47 0.2682 0.000 81 87 0.16135 82 87 0.30747 83 86 0.24559 83 87 0.23921 84 86 0.13219 84 87 0.34233 85 86 -0.20947 85 87 0.14155 85 89 -0.12999 PT52935.300S Sun Jul 25 01:24:25 2021 GINC-DUBNIO PAULAPLA 25-Jul-2021 0 Electronic spectrum etaconazole_RR CONF20 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9432304 RMSD=6.104e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.6428405354 0.8767680741 -2.5004262371 0 3.0937062753 4.4377611956 0.7059755475 0 -1.3189571485 -0.5363023682 -0.6575191199 0 -0.6750821893 -1.0122274902 1.4726066117 0 -0.042494821 -3.0793217598 -0.4050731481 0 -0.0293608917 -3.9661437735 0.6270474401 0 -1.4377925297 -4.6614110869 -0.9958735982 0 -0.1849584333 -0.6769866557 0.1821242686 0 -2.4991898254 -0.4069952214 0.1722198302 0 -2.0945663164 -1.2381203272 1.38405103 0 0.693771603 -1.8296832599 -0.350172224 0 0.6399666852 0.6153584168 0.2695611358 0 -2.8174560144 1.0573218483 0.4664215373 0 -4.1829366098 1.2366944808 1.1328811946 0 1.0428625844 1.3578318699 -0.8480021151 0 1.0410291813 1.0841929345 1.5249120096 0 1.78947522 2.5276988617 -0.7249680571 0 1.7908965027 2.2443237532 1.6795018167 0 -0.8915509692 -3.5094465358 -1.3570404907 0 2.1520631876 2.9575425587 0.5440888671 0 -0.8770273059 -4.8956091217 0.2237255619 0 -3.3148522198 -0.872756279 -0.3847488949 0 -2.5442932758 -0.9087265882 2.3203373297 0 -2.2934504703 -2.3025984914 1.2313778134 0 1.5445232238 -1.9654393967 0.3154557153 0 1.0550050769 -1.5955969142 -1.3497952922 0 -2.0273344622 1.4781687694 1.09684929 0 -2.7909914334 1.5987228754 -0.4843345684 0 -4.2327531102 0.7245846045 2.0986637778 0 -4.3899407745 2.2955168477 1.3104884594 0 -4.9852684706 0.8402980595 0.5018318527 0 0.7478810504 0.5262520936 2.4035319515 0 2.0783709542 3.0873550935 -1.6041084273 0 2.0833375325 2.5841733277 2.6646353696 0 -1.0714214631 -2.9620959515 -2.2684308291 0 -1.0927546249 -5.768570159 0.8209958769 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF20 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RR CONF20 octanol 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1096 A 970 A 970 1417 1096 85 85 2012.0699639969 36 36 36 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 -0.0445125861 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382233 0.000000 3.040021 6.787638 0.000000 4.592408 6.670372 2.275635 0.000000 4.528889 8.220506 2.856577 2.863342 0.000000 5.804028 8.965790 3.882909 3.139673 1.360845 0.000000 6.104436 10.306586 4.140668 4.471204 2.190641 2.258528 0.000000 3.208657 6.097927 1.418008 1.420547 2.477158 3.322758 4.339690 0.000000 4.320120 7.418696 1.448494 2.320491 3.675588 4.355968 4.537737 2.329949 0.000000 5.201472 7.719688 2.293933 1.440071 3.286637 3.504317 4.220700 2.325102 1.524147 0.000000 3.457031 6.793820 2.412130 2.421677 1.451447 2.458118 3.602663 1.544091 3.534393 3.336511 0.000000 2.782296 4.563119 2.454217 2.413650 3.817270 4.643916 5.810568 1.535677 3.302875 3.486423 2.522933 0.000000 4.561627 6.813706 2.459345 3.144075 5.056850 5.747563 6.061822 3.165232 1.527112 2.575591 4.618478 3.491111 0.000000 6.051330 7.961068 3.814634 4.180682 6.175480 6.676645 6.845076 4.533205 2.541572 3.247936 5.948479 4.938803 1.529994 0.000000 1.766903 4.013324 3.033516 3.735471 4.589392 5.627624 6.512050 2.590211 4.086759 4.643758 3.244989 1.400907 4.089019 5.589951 0.000000 4.050300 4.016287 3.599798 2.709751 4.715265 5.240019 6.746175 2.531379 4.072661 3.904477 3.482413 1.398772 4.001129 5.240874 2.388640 0.000000 2.681901 2.719735 4.365204 4.840915 5.907379 6.877943 7.884919 3.871849 5.273521 5.806473 4.508638 2.442848 4.980485 6.386548 1.393254 2.775940 0.000000 4.545332 2.730611 4.781709 4.090108 6.003997 6.556745 8.079062 3.831474 5.263671 5.226043 4.681965 2.442560 4.910952 6.082828 2.780953 1.390001 2.421111 0.000000 4.785454 9.126687 3.084087 3.780194 1.346160 2.211006 1.325083 3.300171 3.814229 3.757626 2.519650 4.690991 5.281051 6.289577 5.262269 5.756912 6.635853 7.037186 0.000000 3.984526 1.761802 5.069398 4.961247 6.493129 7.259678 8.561951 4.336184 5.752613 6.028514 5.083685 2.801362 5.320995 6.590919 2.393181 2.388692 1.388071 1.388627 7.395933 0.000000 6.561352 10.154363 4.469390 4.084255 2.095407 1.321027 1.362618 4.275215 4.773020 4.025665 3.492373 5.716129 6.265904 7.025720 6.628733 6.413272 7.944543 7.759880 2.102494 8.423183 0.000000 4.816665 8.394099 2.042352 3.230729 3.946855 4.624633 4.272088 3.186833 1.091995 2.179734 4.121404 4.275886 2.167278 2.739809 4.917297 5.142972 6.142719 6.328190 3.710778 6.739517 4.743056 0.000000 6.048601 7.935876 3.241570 2.055069 4.289329 4.305800 5.128766 3.192510 2.206395 1.089673 4.297074 4.082650 2.716057 2.949243 5.295597 4.178393 6.313830 5.398728 4.797750 6.337102 4.803206 2.812925 0.000000 5.714590 8.644649 2.763579 2.083834 2.889303 2.873795 3.355115 2.861693 2.181159 1.093608 3.412982 4.247882 3.485514 4.013285 5.371551 4.761856 6.620373 6.128394 3.181464 6.921275 3.121750 2.387378 1.786514 0.000000 4.101264 6.599504 3.344941 2.678481 2.068459 2.564570 4.228718 2.160786 4.335998 3.861847 1.088700 2.735114 5.309118 6.612537 3.556604 3.319119 4.618525 4.432091 3.334015 4.965595 3.802396 5.029689 4.674892 3.960130 0.000000 2.757974 6.692078 2.690176 3.361469 2.073269 3.271582 3.967180 2.174427 4.044948 4.185870 1.088362 2.771804 5.033148 6.451480 2.995778 3.930065 4.234551 4.946025 2.729827 5.051872 4.135069 4.533152 5.186194 4.286544 1.774675 0.000000 4.520167 5.927649 2.763639 2.858645 5.192887 5.818346 6.513178 2.979222 2.152076 2.732258 4.521081 2.922900 1.094917 2.169384 3.636350 3.123029 4.357587 3.937685 5.673437 4.467824 6.535334 3.062627 2.731563 3.792508 5.022667 4.993488 0.000000 4.046856 6.641283 2.599079 3.888927 5.426289 6.311063 6.425115 3.523412 2.130520 3.467499 4.890352 3.647854 1.094419 2.164246 3.858590 4.357315 4.679912 5.108100 5.519319 5.228560 6.807419 2.528351 3.770192 4.290865 5.669180 5.073893 1.760070 0.000000 6.704193 8.330922 4.204353 4.008177 6.188430 6.468160 6.811528 4.692778 2.827879 2.989101 6.065619 5.205857 2.185862 1.094292 6.075851 5.317075 6.891397 6.226529 6.405665 6.940366 6.809028 3.092148 2.359606 3.698232 6.617627 6.725734 2.536808 3.084587 0.000000 6.470302 7.807664 4.617704 4.976709 7.122663 7.660949 7.901477 5.271704 3.489150 4.214350 6.754199 5.404297 2.172161 1.093389 5.920615 5.568547 6.510159 6.192055 7.283683 6.619929 8.076751 3.750680 3.833195 5.054127 7.373174 7.201758 2.509105 2.502709 1.764584 0.000000 6.378910 8.846087 4.084233 4.790820 6.373140 6.904968 6.715394 5.044536 2.800888 3.668009 6.332946 5.634520 2.178936 1.095030 6.199053 6.117388 7.088689 7.019587 6.255734 7.444865 7.060851 2.551641 3.510614 4.201895 7.109506 6.771042 3.083877 2.522416 1.769051 1.768050 0.000000 4.917591 4.866672 3.843290 2.293113 4.638224 4.893018 6.576091 2.693070 4.048848 3.497407 3.624396 2.138555 4.092195 5.141230 3.369126 1.081299 3.857230 2.136322 5.754694 3.367555 6.065349 5.122259 3.592283 4.315789 3.347122 4.322503 3.211757 4.691864 4.993896 5.542766 6.048478 0.000000 2.784031 2.861991 5.056556 5.818441 6.630510 7.692362 8.530928 4.741683 6.026598 6.712097 5.259918 3.419124 5.690101 7.079550 2.152957 3.857396 1.081464 3.402270 7.238734 2.153377 8.706496 6.801189 7.262160 7.496960 5.431432 4.800208 5.171216 5.213503 7.689180 7.138693 7.705793 4.938687 0.000000 5.627444 2.879754 5.687679 4.686567 6.783616 7.177877 8.848513 4.684356 6.013217 5.805575 5.522870 3.419932 5.584013 6.590005 3.863305 2.152979 3.402786 1.082362 7.883910 2.154262 8.406482 7.098560 5.808086 6.714986 5.148586 5.885881 4.536389 5.886103 6.608434 6.619695 7.594999 2.467115 4.298301 0.000000 4.210629 8.997403 2.922462 4.237267 2.131791 3.236942 2.154368 3.465943 3.811015 4.166478 2.842179 4.708336 5.165634 6.235406 5.014937 5.935011 6.380036 7.133431 1.078229 7.303646 3.160238 3.598136 5.238556 3.765229 3.809588 2.689405 5.652860 5.190471 6.531244 7.173822 6.119702 6.107837 6.852618 8.065280 0.000000 7.629198 11.032175 5.441856 4.818905 3.136614 2.101705 2.155427 5.211187 5.580811 4.673931 4.480864 6.637842 7.049335 7.662913 7.624436 7.211719 8.917698 8.559144 3.144513 9.313998 1.079505 5.510039 5.288957 3.690941 4.655600 5.170968 7.311960 7.672347 7.324827 8.725855 7.676631 6.746640 9.714143 9.124412 4.173884 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4333407 0.1587299 0.1443639 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= 970 RedAO= T EigKep= 1.04D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.01D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94732858838 -1778.01141491915 -0.064086330769 -1778.01130980061 0.000105118546 -1778.01188732856 -0.000577527953 -1778.01192387491 -0.000036546356 -1778.01192841532 -0.000004540406 -1778.01192893771 -0.000000522388 -1778.01192897486 -0.000000037149 -1778.01192898053 -0.000000005673 -1778.01192898059 -0.000000000055 -1778.01192898081 -0.000000000221 -1778.01192898072 0.000000000090 -1778.01192898 12 1.771903298074e+03 -8.209073847800e+03 2.647137593734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT46221.900S Sun Jul 25 02:12:55 2021 GINC-DUBNIO PAULAPLA 25-Jul-2021 0 Single Point etaconazole_RR CONF20 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.011929 RMSD=6.267e-09 Dipole=-0.508132,1.1543932,0.5264088 Quadrupole=7.6884133,-14.1753995,6.4869862,-5.9072239,-4.5702721,-1.2069365 PG=C01 [X(C14H15Cl2N3O2)] 0 0.6428405354 0.8767680741 -2.5004262371 0 3.0937062753 4.4377611956 0.7059755475 0 -1.3189571485 -0.5363023682 -0.6575191199 0 -0.6750821893 -1.0122274902 1.4726066117 0 -0.042494821 -3.0793217598 -0.4050731481 0 -0.0293608917 -3.9661437735 0.6270474401 0 -1.4377925297 -4.6614110869 -0.9958735982 0 -0.1849584333 -0.6769866557 0.1821242686 0 -2.4991898254 -0.4069952214 0.1722198302 0 -2.0945663164 -1.2381203272 1.38405103 0 0.693771603 -1.8296832599 -0.350172224 0 0.6399666852 0.6153584168 0.2695611358 0 -2.8174560144 1.0573218483 0.4664215373 0 -4.1829366098 1.2366944808 1.1328811946 0 1.0428625844 1.3578318699 -0.8480021151 0 1.0410291813 1.0841929345 1.5249120096 0 1.78947522 2.5276988617 -0.7249680571 0 1.7908965027 2.2443237532 1.6795018167 0 -0.8915509692 -3.5094465358 -1.3570404907 0 2.1520631876 2.9575425587 0.5440888671 0 -0.8770273059 -4.8956091217 0.2237255619 0 -3.3148522198 -0.872756279 -0.3847488949 0 -2.5442932758 -0.9087265882 2.3203373297 0 -2.2934504703 -2.3025984914 1.2313778134 0 1.5445232238 -1.9654393967 0.3154557153 0 1.0550050769 -1.5955969142 -1.3497952922 0 -2.0273344622 1.4781687694 1.09684929 0 -2.7909914334 1.5987228754 -0.4843345684 0 -4.2327531102 0.7245846045 2.0986637778 0 -4.3899407745 2.2955168477 1.3104884594 0 -4.9852684706 0.8402980595 0.5018318527 0 0.7478810504 0.5262520936 2.4035319515 0 2.0783709542 3.0873550935 -1.6041084273 0 2.0833375325 2.5841733277 2.6646353696 0 -1.0714214631 -2.9620959515 -2.2684308291 0 -1.0927546249 -5.768570159 0.8209958769