Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization etaconazole_RS CONF8 water EM64L-G16RevC.01 27-Aug-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=Water) 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-2615293/Gau-8381.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615293/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF8/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF8 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1.7324 1.727 1.3982 1.4309 1.3936 1.4169 1.3363 1.4377 1.3339 1.3069 1.3113 1.348 1.532 1.5293 1.526 1.5176 1.0937 1.0893 1.0949 1.088 1.0882 1.3948 1.3915 1.5196 1.0942 1.0932 1.0903 1.0893 1.0919 1.3867 1.3847 1.0804 1.3835 1.081 1.3829 1.0809 1.078 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 109.6864 105.8021 121.8788 109.7022 128.1129 102.425 102.0366 106.1221 108.9582 110.57 109.8029 111.6161 109.6873 102.4802 110.7983 108.6106 113.5432 111.19 109.9236 102.8787 108.7058 111.1871 113.4851 111.9641 108.5155 111.8157 108.2575 108.9293 109.7413 110.5897 107.3764 123.1133 119.7315 117.1368 113.7966 109.6491 107.0389 110.2177 109.5785 106.2407 110.6471 111.6592 111.4206 107.3532 107.4535 108.1149 122.07 116.0705 121.8582 122.2407 119.4052 118.3541 118.9917 120.249 120.7593 118.806 120.1763 121.0178 110.478 123.2605 126.2388 119.1398 119.8944 120.9654 115.348 121.4958 123.1525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -17.1265 -135.3021 104.0754 -4.9872 116.4588 -122.7082 33.8393 151.4535 -86.6875 -36.0475 -156.6452 83.9602 174.8021 0.6735 -94.6233 26.3855 142.8469 78.3458 -160.6454 -44.1839 -1.0691 -179.4315 -174.7304 6.9072 -0.084 179.2319 0.9319 179.2341 -0.5275 -179.8308 55.8003 -64.3438 177.3775 -60.0333 179.8226 61.5439 176.9634 56.8194 -61.4594 -167.1399 14.4676 -49.2523 132.3552 72.6734 -105.7192 24.6621 141.923 -94.8077 -94.8844 22.3765 145.6458 140.5342 -102.2049 21.0644 58.1657 -65.7868 179.3771 172.8521 48.8996 -65.9365 -61.8863 174.1612 59.3251 0.8492 -178.7141 179.2807 -0.2826 178.9069 -1.1061 0.4198 -179.5932 178.0554 -62.4337 58.5747 -58.3002 61.2107 -177.7809 58.2709 177.7818 -61.2098 -179.5575 0.4289 0.0305 -179.983 -0.2989 179.7561 179.714 -0.231 179.8759 0.1026 -0.1105 -179.8838 -179.7444 0.0272 0.2002 179.9718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2034.7136256853 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= 2.13D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.04D-07 NBFU= 565 Berny optimization. local minimum Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00467 0.00538 0.00573 0.00866 0.01191 0.01528 0.01708 0.01930 0.02200 0.02245 0.02264 0.02283 0.02301 0.02305 0.02312 0.02637 0.02667 0.03071 0.03354 0.03636 0.03840 0.03993 0.04812 0.04911 0.04992 0.05197 0.05547 0.05621 0.05645 0.05878 0.07205 0.07854 0.08511 0.09268 0.09706 0.10790 0.11232 0.11255 0.12300 0.12995 0.15396 0.15619 0.15875 0.15995 0.16000 0.16001 0.16003 0.16027 0.16069 0.16274 0.18976 0.19795 0.21897 0.22087 0.22429 0.23612 0.24464 0.24555 0.24847 0.25009 0.26106 0.27251 0.27367 0.29268 0.30442 0.30572 0.32368 0.32640 0.33507 0.34260 0.34323 0.34478 0.34600 0.34667 0.34818 0.34881 0.34979 0.35053 0.35118 0.35623 0.35885 0.35934 0.36157 0.36193 0.36567 0.38294 0.39815 0.40637 0.41320 0.43618 0.44954 0.45861 0.47933 0.48445 0.49013 0.50119 0.53663 0.54956 0.57995 0.60545 0.64681 -2.98966526e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33929 3.32904 2.67910 2.75411 2.67390 2.71937 2.57465 2.74357 2.54015 2.49477 2.50795 2.57647 2.90690 2.91147 2.89207 2.87688 2.06506 2.05698 2.06779 2.05579 2.05529 2.64843 2.64213 2.88765 2.06851 2.07045 2.06616 2.06362 2.06915 2.63205 2.62762 2.04292 2.62389 2.04354 2.62326 2.04473 2.03644 2.03863 1.91141 1.84126 2.12812 1.91062 2.23836 1.79207 1.79124 1.84640 1.89711 1.92943 1.91405 1.94865 1.92604 1.78837 1.92101 1.87621 1.98962 1.94601 1.93415 1.79709 1.88328 1.92051 1.98267 1.95379 1.92111 1.95673 1.88677 1.89649 1.90048 1.92079 1.90162 2.16269 2.07733 2.04311 1.97779 1.89371 1.87051 1.92855 1.91989 1.86937 1.93379 1.93947 1.93645 1.88126 1.88375 1.88697 2.13645 2.01754 2.12919 2.13553 2.06782 2.07982 2.07064 2.10273 2.10982 2.06790 2.10519 2.11009 1.92669 2.14318 2.21320 2.07478 2.08844 2.11996 2.00402 2.12522 2.15390 -0.29227 -2.34664 1.82007 -0.10532 2.01723 -2.15776 0.59649 2.63947 -1.50335 -0.65048 -2.75192 1.43488 3.04127 0.00890 -1.66728 0.42766 2.48901 1.34308 -2.84516 -0.78382 -0.01586 3.14102 -3.03939 0.11749 0.00072 3.13261 0.01508 3.14062 -0.00984 -3.14155 0.97105 -1.11589 3.08399 -1.03985 -3.12679 1.07309 3.08961 1.00267 -1.08064 -2.94853 0.20492 -0.89809 2.25536 1.23541 -1.89433 0.45362 2.48541 -1.60853 -1.62131 0.41048 2.59973 2.45572 -1.79567 0.39357 1.05025 -1.09855 -3.11170 3.04807 0.89927 -1.11388 -1.02277 3.11162 1.09846 0.00368 -3.13840 3.13363 -0.00845 3.13759 -0.00915 0.00704 -3.13970 3.13619 -1.05597 1.04403 -1.01752 1.07351 -3.10968 1.04289 3.13391 -1.04928 -3.13766 0.00501 0.00439 -3.13612 -0.00159 3.13813 -3.13800 0.00173 -3.14105 0.00148 -0.00055 -3.14121 3.13970 -0.00284 -0.00003 3.14062 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00006 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00000 0.00006 -0.00005 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00004 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00000 0.00003 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00019 0.00022 0.00022 -0.00027 -0.00027 -0.00025 -0.00002 -0.00004 -0.00005 -0.00016 -0.00019 -0.00020 0.00006 0.00004 -0.00014 -0.00015 -0.00014 -0.00012 -0.00013 -0.00013 -0.00003 -0.00004 -0.00005 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00013 0.00013 0.00013 0.00017 0.00017 0.00017 0.00015 0.00015 0.00015 0.00009 0.00013 0.00008 0.00012 0.00008 0.00012 0.00024 0.00027 0.00027 0.00022 0.00025 0.00025 0.00019 0.00022 0.00022 0.00007 0.00005 0.00005 0.00005 0.00003 0.00002 0.00008 0.00006 0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00000 -0.00000 0.00008 0.00008 0.00009 0.00010 0.00010 0.00011 0.00011 0.00010 0.00011 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00004 -0.00004 0.00003 -0.00007 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00007 0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00005 0.00006 0.00007 -0.00011 0.00004 -0.00000 -0.00006 0.00002 0.00003 -0.00003 0.00003 0.00002 -0.00006 0.00002 -0.00003 -0.00001 -0.00000 0.00000 0.00002 0.00005 -0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00017 0.00005 0.00015 -0.00011 -0.00005 -0.00012 -0.00016 -0.00002 -0.00007 0.00010 0.00011 0.00011 0.00010 0.00003 0.00004 0.00003 0.00003 0.00014 0.00012 0.00013 -0.00011 0.00004 -0.00019 -0.00004 0.00006 -0.00002 0.00013 -0.00003 -0.00012 -0.00004 0.00006 0.00009 0.00009 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 0.00002 -0.00001 0.00002 -0.00005 -0.00007 -0.00005 -0.00001 -0.00003 -0.00001 -0.00012 -0.00012 -0.00010 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00005 0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00000 -0.00006 -0.00006 0.00005 -0.00001 -0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00003 -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 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00003 0.00007 -0.00008 0.00003 0.00003 -0.00008 -0.00002 0.00007 -0.00007 0.00003 0.00003 -0.00004 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00006 -0.00003 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00036 0.00027 0.00037 -0.00038 -0.00032 -0.00037 -0.00018 -0.00006 -0.00012 -0.00006 -0.00008 -0.00009 0.00016 0.00007 -0.00009 -0.00012 -0.00011 0.00002 -0.00001 0.00000 -0.00014 -0.00000 -0.00024 -0.00010 0.00002 -0.00003 0.00014 -0.00001 -0.00010 -0.00005 0.00020 0.00022 0.00022 0.00010 0.00012 0.00012 0.00009 0.00012 0.00012 0.00010 0.00014 0.00010 0.00015 0.00011 0.00016 0.00026 0.00026 0.00029 0.00017 0.00018 0.00021 0.00018 0.00019 0.00021 -0.00005 -0.00007 -0.00006 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00001 0.00006 0.00005 0.00002 0.00000 -0.00005 -0.00006 -0.00001 -0.00002 0.00007 0.00008 0.00006 0.00009 0.00010 0.00008 0.00010 0.00011 0.00009 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 3.33923 3.32897 2.67914 2.75410 2.67389 2.71934 2.57463 2.74357 2.54016 2.49478 2.50794 2.57646 2.90690 2.91146 2.89205 2.87688 2.06506 2.05697 2.06779 2.05579 2.05529 2.64844 2.64212 2.88766 2.06849 2.07045 2.06616 2.06362 2.06914 2.63205 2.62762 2.04291 2.62389 2.04355 2.62326 2.04473 2.03644 2.03863 1.91141 1.84127 2.12813 1.91064 2.23834 1.79207 1.79126 1.84644 1.89718 1.92935 1.91409 1.94868 1.92597 1.78835 1.92109 1.87614 1.98965 1.94604 1.93411 1.79708 1.88328 1.92050 1.98270 1.95377 1.92113 1.95679 1.88674 1.89648 1.90044 1.92078 1.90164 2.16268 2.07732 2.04313 1.97778 1.89373 1.87048 1.92856 1.91991 1.86937 1.93381 1.93947 1.93643 1.88126 1.88375 1.88696 2.13647 2.01755 2.12916 2.13553 2.06783 2.07982 2.07067 2.10271 2.10980 2.06791 2.10520 2.11007 1.92666 2.14318 2.21322 2.07479 2.08846 2.11993 2.00401 2.12522 2.15392 -0.29191 -2.34637 1.82044 -0.10569 2.01691 -2.15813 0.59630 2.63941 -1.50347 -0.65054 -2.75201 1.43479 3.04143 0.00897 -1.66738 0.42755 2.48890 1.34309 -2.84517 -0.78382 -0.01601 3.14102 -3.03963 0.11739 0.00074 3.13258 0.01522 3.14062 -0.00994 3.14158 0.97125 -1.11567 3.08421 -1.03975 -3.12667 1.07321 3.08971 1.00279 -1.08052 -2.94843 0.20506 -0.89798 2.25551 1.23552 -1.89417 0.45388 2.48568 -1.60824 -1.62113 0.41066 2.59993 2.45590 -1.79549 0.39378 1.05020 -1.09861 -3.11176 3.04806 0.89924 -1.11390 -1.02275 3.11162 1.09847 0.00374 -3.13836 3.13365 -0.00845 3.13753 -0.00922 0.00703 -3.13971 3.13626 -1.05589 1.04409 -1.01743 1.07361 -3.10960 1.04299 3.13402 -1.04918 -3.13767 0.00502 0.00440 -3.13610 -0.00159 3.13816 -3.13799 0.00176 -3.14106 0.00145 -0.00057 -3.14124 3.13970 -0.00283 -0.00005 3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.000806 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.470109e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7671 1.7617 1.4177 1.4574 1.415 1.439 1.3624 1.4518 1.3442 1.3202 1.3271 1.3634 1.5383 1.5407 1.5304 1.5224 1.0928 1.0885 1.0942 1.0879 1.0876 1.4015 1.3982 1.5281 1.0946 1.0956 1.0934 1.092 1.0949 1.3928 1.3905 1.0811 1.3885 1.0814 1.3882 1.082 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 109.5158 105.4964 121.9324 109.4703 128.2486 102.678 102.6305 105.7911 108.6964 110.5484 109.6672 111.6495 110.3542 102.4663 110.066 107.499 113.9968 111.4984 110.8188 102.9659 107.904 110.0373 113.5987 111.9437 110.0716 112.1122 108.1041 108.661 108.8894 110.0534 108.9546 123.9128 119.022 117.0618 113.319 108.5017 107.1724 110.4979 110.0017 107.1071 110.798 111.1234 110.9502 107.7884 107.931 108.1154 122.4096 115.5965 121.9939 122.3568 118.4775 119.165 118.6388 120.4776 120.8836 118.4822 120.6187 120.899 110.3912 122.7954 126.8068 118.8762 119.659 121.4648 114.8221 121.7659 123.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -16.7457 -134.4523 104.2822 -6.0342 115.5787 -123.6304 34.1761 151.2306 -86.1355 -37.2697 -157.6736 82.2123 174.2522 0.5098 -95.5283 24.5033 142.6097 76.9526 -163.0158 -44.9094 -0.9089 179.967 -174.1443 6.7316 0.0411 179.4854 0.8639 179.9444 -0.5638 180.0022 55.6373 -63.9357 176.6998 -59.5791 -179.1521 61.4834 177.0217 57.4487 -61.9158 -168.9383 11.7411 -51.4565 129.2228 70.7837 -108.537 25.9906 142.4036 -92.1619 -92.8941 23.519 148.9535 140.7024 -102.8846 22.55 60.1747 -62.9422 -178.2875 174.6415 51.5246 -63.8207 -58.6005 178.2826 62.9373 0.2108 -179.8173 179.5437 -0.4844 179.7705 -0.5245 0.4036 -179.8914 179.6906 -60.5025 59.8183 -58.2995 61.5075 -178.1717 59.753 179.56 -60.1192 -179.7749 0.2873 0.2513 -179.6865 -0.0913 179.8019 -179.7943 0.0989 -179.9691 0.0845 -0.0316 -179.978 179.8913 -0.1627 -0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0454603450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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 5.323512 0.000000 4.520220 6.649322 0.000000 2.971297 6.718513 2.231405 0.000000 4.483707 8.128665 2.810482 2.862845 0.000000 5.733777 8.853751 3.113756 3.893343 1.336270 0.000000 6.051498 10.199862 4.369685 4.123687 2.173209 2.243516 0.000000 3.155683 6.049169 1.398157 1.393623 2.459876 3.305991 4.288092 0.000000 5.045863 7.321311 1.430882 2.302194 3.657135 3.970911 4.661920 2.313041 0.000000 4.042333 7.004911 2.306469 1.416899 3.876310 4.622406 4.844145 2.241702 1.525991 0.000000 3.409569 6.711361 2.386091 2.394920 1.437738 2.425279 3.569184 1.531950 3.513340 3.559713 0.000000 2.740913 4.520557 2.407515 2.418928 3.789106 4.605158 5.756009 1.529302 3.263082 3.024070 2.502831 0.000000 6.133107 8.810095 2.427477 3.188013 3.724868 3.715727 4.019555 3.371536 1.517601 2.545947 4.141444 4.607863 0.000000 7.224265 9.393575 2.953611 4.406923 4.178764 3.667119 4.426750 4.185675 2.544259 3.906336 4.705238 5.350741 1.519586 0.000000 1.732416 3.974422 3.715172 2.988909 4.552249 5.572428 6.456446 2.571908 4.412009 3.761688 3.212926 1.394778 5.740342 6.633609 0.000000 4.002834 3.977424 2.730948 3.566001 4.681086 5.199891 6.683352 2.527023 3.601269 3.782303 3.459471 1.391519 4.997106 5.454146 2.377446 0.000000 2.652526 2.687661 4.827753 4.320228 5.855142 6.805062 7.818165 3.849576 5.509950 4.907911 4.462214 2.431098 6.926116 7.748482 1.386734 2.762087 0.000000 4.497737 2.697267 4.108744 4.742307 5.957336 6.499848 8.008427 3.819671 4.875490 4.922691 4.645981 2.430982 6.314525 6.751871 2.767321 1.384725 2.407354 0.000000 4.744204 9.028936 3.670729 3.056228 1.333946 2.183326 1.311303 3.245344 4.107827 4.034128 2.492783 4.640321 3.895835 4.580418 5.214329 5.697105 6.577943 6.971343 0.000000 3.949347 1.726960 4.969244 5.031242 6.442251 7.191353 8.493459 4.322265 5.687109 5.383832 5.041225 2.793621 7.157089 7.784467 2.386852 2.382258 1.383545 1.382870 7.334827 0.000000 6.484925 10.030419 4.011168 4.460266 2.060339 1.306865 1.347996 4.229714 4.518674 5.089851 3.445558 5.656652 3.855750 3.818004 6.559687 6.349533 7.860482 7.683523 2.067327 8.341019 0.000000 5.665056 7.144330 2.059688 3.182302 4.648515 4.849396 5.705951 3.057516 1.093651 2.175134 4.364574 3.607500 2.151824 2.812505 4.781565 3.567730 5.679668 4.688808 5.188043 5.626045 5.455378 0.000000 4.608136 7.956623 3.208919 2.045526 4.322827 5.062828 4.814566 3.163439 2.200022 1.089305 4.281714 4.050865 2.636086 4.141070 4.640230 4.868268 5.796481 5.981287 4.149032 6.368982 5.268037 2.831362 0.000000 3.963954 6.312652 2.873927 2.080319 4.757792 5.539671 5.899697 2.712493 2.185693 1.094885 4.176753 2.921140 3.429217 4.689390 3.478951 3.516785 4.404362 4.433420 5.010121 4.801349 6.117572 2.360321 1.772808 0.000000 4.039341 6.493054 2.676643 3.328344 2.056930 2.535030 4.203404 2.157914 4.026964 4.342201 1.088001 2.708981 4.683486 4.950283 3.510182 3.292606 4.550809 4.384650 3.314420 4.902702 3.762984 4.719502 5.168106 4.861235 0.000000 2.724556 6.605539 3.330060 2.679726 2.065548 3.231348 3.948848 2.168807 4.331144 4.035822 1.088244 2.759287 5.010857 5.716055 2.968082 3.909991 4.187314 4.909610 2.728585 5.007361 4.090540 5.192283 4.676382 4.549610 1.753631 0.000000 5.862097 9.160190 2.729448 2.955807 3.085888 3.183967 3.016526 3.322598 2.148756 2.710912 3.783693 4.748094 1.094204 2.157700 5.754228 5.387830 7.045860 6.744898 2.971963 7.458295 3.086399 3.053968 2.621459 3.761325 4.467587 4.551285 0.000000 6.700411 9.360752 3.343932 3.754884 4.696380 4.749499 4.737795 4.198427 2.114384 2.801319 5.101783 5.328504 1.093250 2.148890 6.373608 5.704875 7.517524 6.950549 4.676601 7.754922 4.737988 2.437219 2.550131 3.548786 5.711980 5.892827 1.749739 0.000000 8.053047 10.471752 3.956272 5.181805 4.698145 4.051876 4.445440 5.094818 3.483242 4.700221 5.462574 6.352707 2.160153 1.090284 7.598564 6.525612 8.760634 7.834784 4.887708 8.849346 3.861971 3.791563 4.732793 5.549692 5.744475 6.437463 2.490502 2.480157 0.000000 7.005389 9.095996 2.688332 4.401912 3.600070 2.873483 4.098088 3.892447 2.841274 4.215185 4.134372 5.051483 2.171966 1.089251 6.364582 5.122548 7.470727 6.430945 4.233460 7.484135 3.231738 3.224787 4.628397 5.013747 4.200450 5.192165 2.523257 3.066682 1.756021 0.000000 7.717067 9.291871 3.312101 4.970422 5.058414 4.561958 5.500954 4.662609 2.809612 4.265405 5.372810 5.597994 2.171001 1.091873 6.925753 5.452251 7.912091 6.642093 5.571787 7.774592 4.849218 2.637308 4.578825 4.844810 5.513726 6.405153 3.073621 2.511083 1.759265 1.765852 0.000000 4.877385 4.819782 2.345181 3.831492 4.623632 4.878578 6.527959 2.708256 3.230493 3.843016 3.622159 2.140056 4.504148 4.710940 3.362612 1.080391 3.842350 2.122665 5.708098 3.354304 6.022146 3.054699 4.914918 3.725652 3.347635 4.321546 5.030639 5.244314 5.791913 4.353059 4.597121 0.000000 2.763654 2.837145 5.799585 5.010464 6.573723 7.611752 8.463347 4.715967 6.425797 5.660192 5.208295 3.406395 7.815549 8.718153 2.145219 3.843083 1.081013 3.388738 7.181670 2.147700 8.617578 6.636348 6.448743 5.126892 5.355801 4.744923 7.861854 8.366870 9.706759 8.455517 8.921480 4.923358 0.000000 5.578527 2.858158 4.707396 5.646348 6.732197 7.117695 8.770943 4.669497 5.432799 5.679524 5.484413 3.404220 6.826917 7.086205 3.848139 2.142520 3.390414 1.080863 7.811411 2.149659 8.325063 5.070229 6.738999 5.168173 5.100815 5.847302 7.372838 7.438773 8.172649 6.760403 6.828085 2.441189 4.287199 0.000000 4.184411 8.916406 4.124580 2.877519 2.125775 3.210465 2.133773 3.409932 4.425859 3.962937 2.824569 4.664660 4.383407 5.318756 4.977159 5.882708 6.335978 7.077953 1.078027 7.256043 3.123781 5.509698 3.958650 4.853933 3.798418 2.704096 3.458982 5.021591 5.659794 5.098888 6.269319 6.066980 6.810715 8.003795 0.000000 7.551495 10.903752 4.754218 5.438963 3.099317 2.084306 2.137975 5.168428 5.186561 5.927678 4.431758 6.577889 4.315618 3.946040 7.554364 7.146498 8.831213 8.480196 3.109121 9.228649 1.078663 6.030105 6.062174 6.962791 4.610790 5.121723 3.644677 5.129152 3.745416 3.349807 4.942339 6.700857 9.622479 9.039180 4.136294 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5294199 0.1542237 0.1395043 0 0 0 0 0 0 0 0 0 0 0 0 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 5.381208 0.000000 4.604109 6.695668 0.000000 3.074764 6.779002 2.259172 0.000000 4.533733 8.228889 2.832166 2.885864 0.000000 5.806518 8.969037 3.156281 3.947918 1.362448 0.000000 6.140174 10.311448 4.392387 4.149891 2.193474 2.261188 0.000000 3.215262 6.102326 1.417717 1.414969 2.481010 3.355020 4.322555 0.000000 5.165365 7.369530 1.457411 2.324061 3.683258 4.021123 4.670246 2.348290 0.000000 4.176009 7.036009 2.330060 1.439030 3.913446 4.686726 4.876879 2.271781 1.530418 0.000000 3.435780 6.801893 2.402981 2.415261 1.451835 2.461005 3.603971 1.538264 3.544360 3.593319 0.000000 2.782339 4.562652 2.432480 2.446299 3.826755 4.666748 5.806873 1.540681 3.305431 3.051660 2.527572 0.000000 6.236297 8.861343 2.442171 3.195420 3.717432 3.730734 3.984452 3.391073 1.522381 2.560250 4.146573 4.641016 0.000000 7.331655 9.445081 2.972388 4.434073 4.203934 3.705218 4.425072 4.220480 2.548415 3.923185 4.736473 5.393306 1.528080 0.000000 1.767075 4.011848 3.754915 3.044355 4.597375 5.637392 6.526934 2.597555 4.477376 3.825126 3.239562 1.401488 5.795353 6.692726 0.000000 4.049552 4.015356 2.731095 3.573652 4.730268 5.271198 6.732393 2.533507 3.603586 3.762822 3.504363 1.398156 5.003025 5.469686 2.387878 0.000000 2.681260 2.719164 4.864462 4.370747 5.915014 6.882286 7.899850 3.878800 5.565342 4.954859 4.507347 2.443890 6.976452 7.801733 1.392823 2.776291 0.000000 4.545567 2.729587 4.113915 4.759833 6.019035 6.579740 8.071300 3.835401 4.879550 4.906551 4.703075 2.443194 6.323317 6.765086 2.780919 1.390477 2.422220 0.000000 4.815002 9.132231 3.686202 3.065833 1.344191 2.209974 1.327150 3.265425 4.112172 4.055937 2.516144 4.678476 3.861383 4.584566 5.271425 5.737777 6.647965 7.027428 0.000000 3.983862 1.761651 4.985398 5.060005 6.502795 7.268911 8.565122 4.340728 5.710724 5.390960 5.092485 2.801028 7.181250 7.811713 2.392012 2.387766 1.388505 1.388169 7.397664 0.000000 6.578340 10.152427 4.051808 4.513512 2.094907 1.320173 1.363409 4.282980 4.555713 5.149462 3.491688 5.723805 3.852969 3.838647 6.638504 6.418451 7.950093 7.762943 2.100364 8.424594 0.000000 5.789454 7.179462 2.067851 3.207283 4.667023 4.885773 5.707342 3.085497 1.092785 2.182236 4.388261 3.646316 2.166652 2.801335 4.846506 3.556691 5.732710 4.676917 5.189063 5.641006 5.479589 0.000000 4.738353 7.978842 3.235948 2.053958 4.359115 5.130035 4.848268 3.189806 2.204726 1.088506 4.312143 4.072995 2.658762 4.167148 4.697743 4.846634 5.837556 5.959897 4.167904 6.369594 5.331912 2.842907 0.000000 4.080787 6.301425 2.871300 2.084986 4.774732 5.583923 5.925725 2.709420 2.188859 1.094225 4.181954 2.909737 3.453824 4.703244 3.512316 3.450135 4.418312 4.369429 5.021989 4.766933 6.164259 2.373285 1.788774 0.000000 4.049741 6.589439 2.673346 3.343432 2.067099 2.555969 4.234914 2.152501 4.044978 4.363166 1.087878 2.726380 4.677033 4.966932 3.524809 3.343937 4.590744 4.450326 3.338647 4.957537 3.798772 4.727091 5.187990 4.851447 0.000000 2.723856 6.712617 3.344103 2.686845 2.073936 3.262632 3.983572 2.167146 4.354727 4.061042 1.087614 2.780122 5.006950 5.741434 2.992851 3.959392 4.240057 4.978583 2.750052 5.071880 4.134964 5.213086 4.694699 4.549534 1.770601 0.000000 5.923287 9.176596 2.697140 2.934100 3.019181 3.141870 2.955277 3.292037 2.138558 2.727104 3.728353 4.733168 1.094611 2.169017 5.765362 5.351487 7.055402 6.715631 2.896045 7.443400 3.047766 3.056077 2.673227 3.782001 4.397666 4.491063 0.000000 6.802867 9.419694 3.367163 3.744286 4.671618 4.752326 4.664674 4.215447 2.122026 2.802054 5.098193 5.366256 1.095637 2.163510 6.433080 5.719358 7.574127 6.968755 4.608796 7.787406 4.710922 2.481548 2.545701 3.584021 5.704115 5.874431 1.761863 0.000000 8.146340 10.522258 3.964060 5.198739 4.682116 4.035556 4.394522 5.113728 3.493154 4.725075 5.462178 6.384784 2.171856 1.093365 7.647859 6.536492 8.807337 7.846128 4.852161 8.873170 3.823016 3.800686 4.772942 5.580488 5.727415 6.431114 2.506550 2.508688 0.000000 7.087660 9.106027 2.670024 4.426086 3.652427 2.945616 4.161121 3.907381 2.821626 4.219774 4.166222 5.060223 2.174917 1.092023 6.390108 5.098462 7.486885 6.402125 4.284835 7.470742 3.312262 3.166682 4.653710 4.994771 4.209352 5.223875 2.530828 3.077078 1.765642 0.000000 7.843151 9.364346 3.358677 5.003040 5.111274 4.634989 5.508497 4.721120 2.815011 4.269055 5.436853 5.668198 2.174956 1.094945 7.007798 5.498471 7.988099 6.682419 5.588940 7.826570 4.891108 2.624965 4.576879 4.848092 5.574278 6.460452 3.081554 2.514088 1.769607 1.770589 0.000000 4.915792 4.866430 2.307909 3.805740 4.653693 4.935145 6.547648 2.690543 3.186658 3.779480 3.652293 2.136573 4.472360 4.695173 3.367690 1.081064 3.857353 2.137106 5.720753 3.366956 6.068366 2.991085 4.851779 3.619945 3.393821 4.355481 4.958730 5.223403 5.774051 4.297862 4.618683 0.000000 2.784505 2.861094 5.841989 5.070885 6.636343 7.689926 8.554925 4.749502 6.490597 5.722141 5.253206 3.420517 7.875228 8.778747 2.153430 3.857682 1.081396 3.402967 7.260683 2.153790 8.712565 6.700133 6.506741 5.161275 5.393061 4.798208 7.883368 8.432513 9.761088 8.479977 9.002098 4.938745 0.000000 5.627379 2.879269 4.708759 5.658844 6.800375 7.204647 8.834445 4.686826 5.424000 5.648228 5.549479 3.420064 6.826939 7.090147 3.862939 2.153321 3.403711 1.082026 7.869467 2.154173 8.407745 5.039021 6.701108 5.087444 5.180003 5.925076 7.338058 7.449032 8.177602 6.721143 6.859064 2.468442 4.298791 0.000000 4.254807 9.009873 4.122286 2.859059 2.130103 3.236025 2.153213 3.410728 4.405816 3.957913 2.838882 4.686169 4.328496 5.304446 5.026856 5.903963 6.399583 7.117878 1.077636 7.307953 3.157104 5.490160 3.946447 4.844089 3.819095 2.722939 3.375474 4.926569 5.614069 5.129811 6.260373 6.056066 6.888977 8.043116 0.000000 7.645023 11.025113 4.799029 5.494646 3.135261 2.099095 2.154631 5.224708 5.228056 5.989691 4.479489 6.647369 4.323680 3.976902 7.633249 7.218540 8.920259 8.561095 3.142019 9.312334 1.078797 6.057548 6.130670 7.012951 4.649349 5.167288 3.628138 5.113878 3.714257 3.448672 4.992900 6.753795 9.715928 9.124482 4.170239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5214665 0.1517771 0.1364054 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 2014.1014992859 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 -0.0450518620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2016.3673651171 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 -0.0454767935 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2015.8965079061 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 -0.0453003550 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2015.7696094970 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 -0.0453642889 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2016.3788317470 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 -0.0453740071 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2016.4035109622 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 -0.0453519615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2016.5286497430 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 -0.0453821151 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2016.4790467185 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 -0.0453792884 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2016.4669229383 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 -0.0453826713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-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 -1777.44511310579 -1777.64551435970 -0.200401253908 -1777.90886458161 -0.263350221911 -1777.92332453482 -0.014459953212 -1777.93357219269 -0.010247657866 -1777.93393900497 -0.000366812281 -1777.93397760327 -0.000038598301 -1777.93398034668 -0.000002743413 -1777.93398060672 -0.000000260035 -1777.93398063574 -0.000000029021 -1777.93398063873 -0.000000002993 -1777.93398063912 -0.000000000390 -1777.93398063914 -0.000000000021 -1777.93398063913 0.000000000012 -1777.93398063933 -0.000000000200 -1777.93398064 15 1.772919108294e+03 -8.254876265854e+03 2.669349358006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -1.12709073e+00 9.72051505e-01 8.16086167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0.000606704 0.003280803 0.015537769 0.011885444 -0.009660638 -0.003297038 0.000315370 0.007332845 -0.013963396 -0.002852674 0.002470260 0.015501654 0.008183245 -0.007272528 0.005576599 0.003475907 0.004688985 -0.017505668 -0.011555198 0.006855390 0.006902142 0.014480906 0.003026352 -0.001589263 -0.010245202 -0.006808645 -0.000418146 -0.009673221 -0.010540453 0.000060795 0.008745223 0.000023037 0.000660616 0.000512594 -0.000301785 -0.000920093 -0.003399550 0.001105565 0.002348351 -0.000844319 0.002073679 -0.002803408 0.001082254 -0.001694795 -0.006250875 -0.002262376 0.000965207 -0.004406955 0.003362371 -0.002170625 0.003357626 -0.000491971 -0.000596739 -0.005228561 0.003769587 -0.007443037 0.014077521 -0.006035645 0.004912719 0.002098934 -0.011364445 0.011795111 -0.006910117 0.001116938 0.000260062 -0.000663131 0.000068630 0.001374336 0.000244000 0.002281889 0.000363732 -0.000408852 -0.001169561 -0.001116412 -0.001511704 -0.001312829 -0.001186978 0.000848566 0.002295485 0.000470319 0.000648119 -0.001145172 -0.001585992 0.000288177 -0.001933816 0.001310351 0.000279751 0.001929432 0.000562915 -0.000134685 0.000251841 -0.001781124 -0.001416895 -0.001481989 0.000975121 0.000577110 0.000312142 -0.000290309 0.000297819 0.000653126 -0.000559070 -0.000796537 0.000814057 -0.000994019 -0.000798115 -0.000375178 0.000156360 -0.000282111 0.017505668 0.005469396 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93853478380 -1777.93853645598 -0.000001672185 -1777.93853645666 -0.000000000675 -1777.93853647716 -0.000000020504 -1777.93853647763 -0.000000000469 -1777.93853647790 -0.000000000273 -1777.93853647796 -0.000000000058 -1777.93853648 7 1.772223525841e+03 -8.217928869610e+03 2.651339077585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT73067.400S Fri Aug 27 12:28:48 2021 -1.09989610e+00 1.07698549e+00 8.43032682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9385365 8.798E-9 9.755E-6 3.0199529,-6.9993314,3.9793785,13.1777844,4.8720824,-0.4139547 C01 [X(C14H15Cl2N3O2)] -0.0472604 -1.6907693 -0.4684429 -0.000007138 -0.000017086 -0.000008486 -0.000009302 0.000006975 -0.000000987 -0.000008199 -0.000030513 -0.000023896 -0.000002837 -0.000020613 -0.000012198 -0.000013772 0.000016275 0.000001774 0.000007334 -0.000007105 0.000019883 0.000028994 -0.000006388 -0.000003693 0.000001859 0.000007569 0.000031758 0.000010135 0.000024894 0.000000461 0.000005928 -0.000000476 0.000000813 0.000006416 -0.000001872 0.000010133 -0.000009257 0.000006850 -0.000011234 -0.000003202 0.000000345 0.000002223 -0.000000147 0.000011941 -0.000006022 -0.000005155 0.000001121 0.000014500 0.000001322 0.000004407 0.000001870 -0.000004673 -0.000004139 -0.000003151 0.000000421 0.000001547 0.000000746 -0.000014554 -0.000010291 0.000007327 0.000006787 -0.000006040 -0.000006605 -0.000004765 -0.000005046 0.000016923 0.000000712 0.000010426 -0.000013335 -0.000002859 0.000000539 -0.000009918 -0.000001584 0.000001851 -0.000011210 -0.000003999 0.000000755 0.000008334 -0.000007222 -0.000008732 0.000008699 -0.000001989 -0.000006507 -0.000009799 0.000006576 0.000005241 -0.000009090 0.000008197 0.000007708 -0.000004676 0.000005346 0.000007983 0.000000721 0.000007030 0.000013176 -0.000002727 0.000002079 0.000006360 -0.000001762 -0.000005553 -0.000009425 -0.000002139 0.000005091 0.000007611 -0.000001787 -0.000002312 -0.000011450 0.000006198 0.000004293 0.000002111 0.000010352 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-DEPAZ14 PAULAPLA Optimization etaconazole_RS CONF8 water 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_RS CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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_RS/water/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7671 1.7617 1.4177 1.4574 1.415 1.439 1.3624 1.4518 1.3442 1.3202 1.3271 1.3634 1.5383 1.5407 1.5304 1.5224 1.0928 1.0885 1.0942 1.0879 1.0876 1.4015 1.3982 1.5281 1.0946 1.0956 1.0934 1.092 1.0949 1.3928 1.3905 1.0811 1.3885 1.0814 1.3882 1.082 1.0776 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 36 109.5158 105.4964 121.9324 109.4703 128.2486 102.678 102.6305 105.7911 108.6964 110.5484 109.6672 111.6495 110.3542 102.4663 110.066 107.499 113.9968 111.4984 110.8188 102.9659 107.904 110.0373 113.5987 111.9437 110.0716 112.1122 108.1041 108.661 108.8894 110.0534 108.9546 123.9128 119.022 117.0618 113.319 108.5017 107.1724 110.4979 110.0017 107.1071 110.798 111.1234 110.9502 107.7884 107.931 108.1154 122.4096 115.5965 121.9939 122.3568 118.4775 119.165 118.6388 120.4776 120.8836 118.4822 120.6187 120.899 110.3912 122.7954 126.8068 118.8762 119.659 121.4648 114.8221 121.7659 123.4096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -16.7457 -134.4523 104.2822 -6.0342 115.5787 -123.6304 34.1761 151.2306 -86.1355 -37.2697 -157.6736 82.2123 174.2522 0.5098 -95.5283 24.5033 142.6097 76.9526 -163.0158 -44.9094 -0.9089 179.967 -174.1443 6.7316 0.0411 179.4854 0.8639 179.9444 -0.5638 -179.9978 55.6373 -63.9357 176.6998 -59.5791 -179.1521 61.4834 177.0217 57.4487 -61.9158 -168.9383 11.7411 -51.4565 129.2228 70.7837 -108.537 25.9906 142.4036 -92.1619 -92.8941 23.519 148.9535 140.7024 -102.8846 22.55 60.1747 -62.9422 -178.2875 174.6415 51.5246 -63.8207 -58.6005 178.2826 62.9373 0.2108 -179.8173 179.5437 -0.4844 179.7705 -0.5245 0.4036 -179.8914 179.6906 -60.5025 59.8183 -58.2995 61.5075 -178.1717 59.753 179.56 -60.1192 -179.7749 0.2873 0.2513 -179.6865 -0.0913 179.8019 -179.7943 0.0989 -179.9691 0.0845 -0.0316 -179.978 179.8913 -0.1627 -0.0015 179.9445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00225 0.00331 0.00424 0.00527 0.00704 0.00712 0.00869 0.01139 0.01263 0.01687 0.01774 0.02053 0.02391 0.02444 0.02491 0.02707 0.02999 0.03513 0.03575 0.03692 0.03812 0.03907 0.04249 0.04403 0.04472 0.04510 0.04996 0.05242 0.05709 0.05849 0.06225 0.06763 0.07126 0.07303 0.08445 0.09070 0.09217 0.10322 0.10344 0.10806 0.11069 0.11207 0.11658 0.11899 0.11981 0.12046 0.12195 0.13390 0.13812 0.14956 0.15380 0.15692 0.16158 0.17699 0.18117 0.19102 0.19829 0.20264 0.21031 0.21527 0.22692 0.23283 0.23923 0.24480 0.25010 0.25261 0.25498 0.26322 0.28414 0.28448 0.29798 0.30698 0.31250 0.31757 0.32696 0.32966 0.33224 0.33430 0.33491 0.33838 0.34253 0.34793 0.34828 0.35273 0.35611 0.36199 0.36355 0.36485 0.37004 0.37163 0.37605 0.38055 0.40035 0.41023 0.42309 0.42429 0.45289 0.46348 0.49000 0.50218 0.52622 0.55117 Angle between quadratic step and forces= 72.33 degrees. 1 2 0.00037000 0.00000011 0.00000005 0.00000001 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 3.33929 3.32904 2.67910 2.75411 2.67390 2.71937 2.57465 2.74357 2.54015 2.49477 2.50795 2.57647 2.90690 2.91147 2.89207 2.87688 2.06506 2.05698 2.06779 2.05579 2.05529 2.64843 2.64213 2.88765 2.06851 2.07045 2.06616 2.06362 2.06915 2.63205 2.62762 2.04292 2.62389 2.04354 2.62326 2.04473 2.03644 2.03863 1.91141 1.84126 2.12812 1.91062 2.23836 1.79207 1.79124 1.84640 1.89711 1.92943 1.91405 1.94865 1.92604 1.78837 1.92101 1.87621 1.98962 1.94601 1.93415 1.79709 1.88328 1.92051 1.98267 1.95379 1.92111 1.95673 1.88677 1.89649 1.90048 1.92079 1.90162 2.16269 2.07733 2.04311 1.97779 1.89371 1.87051 1.92855 1.91989 1.86937 1.93379 1.93947 1.93645 1.88126 1.88375 1.88697 2.13645 2.01754 2.12919 2.13553 2.06782 2.07982 2.07064 2.10273 2.10982 2.06790 2.10519 2.11009 1.92669 2.14318 2.21320 2.07478 2.08844 2.11996 2.00402 2.12522 2.15390 -0.29227 -2.34664 1.82007 -0.10532 2.01723 -2.15776 0.59649 2.63947 -1.50335 -0.65048 -2.75192 1.43488 3.04127 0.00890 -1.66728 0.42766 2.48901 1.34308 -2.84516 -0.78382 -0.01586 3.14102 -3.03939 0.11749 0.00072 3.13261 0.01508 3.14062 -0.00984 -3.14155 0.97105 -1.11589 3.08399 -1.03985 -3.12679 1.07309 3.08961 1.00267 -1.08064 -2.94853 0.20492 -0.89809 2.25536 1.23541 -1.89433 0.45362 2.48541 -1.60853 -1.62131 0.41048 2.59973 2.45572 -1.79567 0.39357 1.05025 -1.09855 -3.11170 3.04807 0.89927 -1.11388 -1.02277 3.11162 1.09846 0.00368 -3.13840 3.13363 -0.00845 3.13759 -0.00915 0.00704 -3.13970 3.13619 -1.05597 1.04403 -1.01752 1.07351 -3.10968 1.04289 3.13391 -1.04928 -3.13766 0.00501 0.00439 -3.13612 -0.00159 3.13813 -3.13800 0.00173 -3.14105 0.00148 -0.00055 -3.14121 3.13970 -0.00284 -0.00003 3.14062 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00011 -0.00009 -0.00006 -0.00005 -0.00006 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00006 0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00004 0.00011 -0.00013 0.00004 0.00005 -0.00010 -0.00002 0.00014 -0.00007 0.00002 0.00003 -0.00009 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00008 -0.00003 -0.00003 -0.00002 -0.00005 0.00005 -0.00003 0.00002 0.00001 -0.00004 0.00005 -0.00004 0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00064 0.00052 0.00066 -0.00064 -0.00056 -0.00063 -0.00036 -0.00019 -0.00026 -0.00005 -0.00003 -0.00008 0.00028 0.00000 -0.00003 -0.00003 0.00000 0.00031 0.00031 0.00034 -0.00004 0.00002 -0.00035 -0.00028 0.00004 0.00001 0.00006 -0.00001 -0.00007 -0.00003 0.00022 0.00022 0.00020 0.00010 0.00009 0.00007 0.00007 0.00007 0.00005 0.00016 0.00024 0.00016 0.00023 0.00017 0.00025 0.00040 0.00037 0.00043 0.00023 0.00020 0.00027 0.00032 0.00029 0.00035 -0.00007 -0.00011 -0.00009 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00004 0.00009 0.00008 0.00002 0.00000 -0.00009 -0.00009 -0.00001 -0.00001 0.00006 0.00007 0.00004 0.00011 0.00012 0.00009 0.00012 0.00013 0.00009 0.00001 0.00002 0.00002 0.00003 -0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00006 -0.00005 0.00011 -0.00009 -0.00006 -0.00005 -0.00006 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00006 0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00004 0.00011 -0.00013 0.00004 0.00005 -0.00010 -0.00002 0.00014 -0.00007 0.00002 0.00003 -0.00009 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00008 -0.00003 -0.00003 -0.00002 -0.00005 0.00005 -0.00003 0.00002 0.00001 -0.00004 0.00005 -0.00004 0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00064 0.00052 0.00066 -0.00064 -0.00056 -0.00063 -0.00036 -0.00019 -0.00026 -0.00005 -0.00003 -0.00008 0.00028 0.00000 -0.00003 -0.00003 0.00000 0.00031 0.00031 0.00034 -0.00004 0.00002 -0.00035 -0.00028 0.00004 0.00001 0.00006 -0.00001 -0.00007 -0.00003 0.00022 0.00022 0.00020 0.00010 0.00009 0.00007 0.00007 0.00007 0.00005 0.00016 0.00024 0.00016 0.00023 0.00017 0.00025 0.00040 0.00037 0.00043 0.00023 0.00020 0.00027 0.00032 0.00029 0.00035 -0.00007 -0.00011 -0.00009 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00004 0.00009 0.00008 0.00002 0.00000 -0.00009 -0.00009 -0.00001 -0.00001 0.00006 0.00007 0.00004 0.00011 0.00012 0.00009 0.00012 0.00013 0.00009 0.00001 0.00002 0.00002 0.00003 -0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00001 3.33923 3.32898 2.67921 2.75402 2.67385 2.71933 2.57459 2.74356 2.54014 2.49477 2.50792 2.57644 2.90688 2.91142 2.89205 2.87688 2.06507 2.05697 2.06778 2.05579 2.05529 2.64844 2.64212 2.88766 2.06848 2.07044 2.06615 2.06362 2.06914 2.63206 2.62762 2.04291 2.62389 2.04354 2.62325 2.04473 2.03644 2.03863 1.91142 1.84131 2.12813 1.91065 2.23835 1.79206 1.79127 1.84644 1.89722 1.92931 1.91409 1.94870 1.92594 1.78836 1.92116 1.87614 1.98964 1.94604 1.93406 1.79706 1.88326 1.92051 1.98268 1.95378 1.92116 1.95681 1.88674 1.89646 1.90046 1.92074 1.90167 2.16266 2.07735 2.04312 1.97775 1.89376 1.87047 1.92857 1.91991 1.86936 1.93383 1.93945 1.93642 1.88126 1.88376 1.88696 2.13647 2.01754 2.12918 2.13553 2.06783 2.07982 2.07066 2.10273 2.10980 2.06791 2.10520 2.11007 1.92665 2.14318 2.21324 2.07479 2.08845 2.11995 2.00400 2.12521 2.15393 -0.29162 -2.34611 1.82073 -0.10596 2.01667 -2.15839 0.59613 2.63928 -1.50360 -0.65053 -2.75196 1.43479 3.04155 0.00890 -1.66731 0.42764 2.48901 1.34338 -2.84485 -0.78347 -0.01591 3.14104 -3.03974 0.11721 0.00076 3.13262 0.01514 3.14061 -0.00991 -3.14159 0.97128 -1.11567 3.08420 -1.03976 -3.12670 1.07316 3.08969 1.00274 -1.08058 -2.94837 0.20516 -0.89793 2.25560 1.23558 -1.89408 0.45402 2.48578 -1.60809 -1.62107 0.41068 2.60000 2.45604 -1.79539 0.39392 1.05017 -1.09865 -3.11180 3.04808 0.89925 -1.11390 -1.02279 3.11157 1.09843 0.00377 -3.13832 3.13364 -0.00845 3.13750 -0.00924 0.00703 -3.13971 3.13625 -1.05589 1.04406 -1.01741 1.07363 -3.10960 1.04300 3.13404 -1.04918 -3.13766 0.00503 0.00441 -3.13609 -0.00159 3.13817 -3.13800 0.00176 -3.14108 0.00144 -0.00058 -3.14125 3.13971 -0.00282 -0.00005 3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001486 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.153944e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7671 1.7617 1.4177 1.4574 1.415 1.439 1.3624 1.4518 1.3442 1.3202 1.3271 1.3634 1.5383 1.5407 1.5304 1.5224 1.0928 1.0885 1.0942 1.0879 1.0876 1.4015 1.3982 1.5281 1.0946 1.0956 1.0934 1.092 1.0949 1.3928 1.3905 1.0811 1.3885 1.0814 1.3882 1.082 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 109.5158 105.4964 121.9324 109.4703 128.2486 102.678 102.6305 105.7911 108.6964 110.5484 109.6672 111.6495 110.3542 102.4663 110.066 107.499 113.9968 111.4984 110.8188 102.9659 107.904 110.0373 113.5987 111.9437 110.0716 112.1122 108.1041 108.661 108.8894 110.0534 108.9546 123.9128 119.022 117.0618 113.319 108.5017 107.1724 110.4979 110.0017 107.1071 110.798 111.1234 110.9502 107.7884 107.931 108.1154 122.4096 115.5965 121.9939 122.3568 118.4775 119.165 118.6388 120.4776 120.8836 118.4822 120.6187 120.899 110.3912 122.7954 126.8068 118.8762 119.659 121.4648 114.8221 121.7659 123.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -16.7457 -134.4523 104.2822 -6.0342 115.5787 -123.6304 34.1761 151.2306 -86.1355 -37.2697 -157.6736 82.2123 174.2522 0.5098 -95.5283 24.5033 142.6097 76.9526 -163.0158 -44.9094 -0.9089 179.967 -174.1443 6.7316 0.0411 179.4854 0.8639 179.9444 -0.5638 -179.9978 55.6373 -63.9357 176.6998 -59.5791 -179.1521 61.4834 177.0217 57.4487 -61.9158 -168.9383 11.7411 -51.4565 129.2228 70.7837 -108.537 25.9906 142.4036 -92.1619 -92.8941 23.519 148.9535 140.7024 -102.8846 22.55 60.1747 -62.9422 -178.2875 174.6415 51.5246 -63.8207 -58.6005 178.2826 62.9373 0.2108 -179.8173 179.5437 -0.4844 179.7705 -0.5245 0.4036 -179.8914 179.6906 -60.5025 59.8183 -58.2995 61.5075 -178.1717 59.753 179.56 -60.1192 -179.7749 0.2873 0.2513 -179.6865 -0.0913 179.8019 -179.7943 0.0989 -179.9691 0.0845 -0.0316 -179.978 179.8913 -0.1627 -0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2016.4669229383 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 -0.0453826713 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381208 0.000000 4.604109 6.695668 0.000000 3.074764 6.779002 2.259172 0.000000 4.533733 8.228889 2.832166 2.885864 0.000000 5.806518 8.969037 3.156281 3.947918 1.362448 0.000000 6.140174 10.311448 4.392387 4.149891 2.193474 2.261188 0.000000 3.215262 6.102326 1.417717 1.414969 2.481010 3.355020 4.322555 0.000000 5.165365 7.369530 1.457411 2.324061 3.683258 4.021123 4.670246 2.348290 0.000000 4.176009 7.036009 2.330060 1.439030 3.913446 4.686726 4.876879 2.271781 1.530418 0.000000 3.435780 6.801893 2.402981 2.415261 1.451835 2.461005 3.603971 1.538264 3.544360 3.593319 0.000000 2.782339 4.562652 2.432480 2.446299 3.826755 4.666748 5.806873 1.540681 3.305431 3.051660 2.527572 0.000000 6.236297 8.861343 2.442171 3.195420 3.717432 3.730734 3.984452 3.391073 1.522381 2.560250 4.146573 4.641016 0.000000 7.331655 9.445081 2.972388 4.434073 4.203934 3.705218 4.425072 4.220480 2.548415 3.923185 4.736473 5.393306 1.528080 0.000000 1.767075 4.011848 3.754915 3.044355 4.597375 5.637392 6.526934 2.597555 4.477376 3.825126 3.239562 1.401488 5.795353 6.692726 0.000000 4.049552 4.015356 2.731095 3.573652 4.730268 5.271198 6.732393 2.533507 3.603586 3.762822 3.504363 1.398156 5.003025 5.469686 2.387878 0.000000 2.681260 2.719164 4.864462 4.370747 5.915014 6.882286 7.899850 3.878800 5.565342 4.954859 4.507347 2.443890 6.976452 7.801733 1.392823 2.776291 0.000000 4.545567 2.729587 4.113915 4.759833 6.019035 6.579740 8.071300 3.835401 4.879550 4.906551 4.703075 2.443194 6.323317 6.765086 2.780919 1.390477 2.422220 0.000000 4.815002 9.132231 3.686202 3.065833 1.344191 2.209974 1.327150 3.265425 4.112172 4.055937 2.516144 4.678476 3.861383 4.584566 5.271425 5.737777 6.647965 7.027428 0.000000 3.983862 1.761651 4.985398 5.060005 6.502795 7.268911 8.565122 4.340728 5.710724 5.390960 5.092485 2.801028 7.181250 7.811713 2.392012 2.387766 1.388505 1.388169 7.397664 0.000000 6.578340 10.152427 4.051808 4.513512 2.094907 1.320173 1.363409 4.282980 4.555713 5.149462 3.491688 5.723805 3.852969 3.838647 6.638504 6.418451 7.950093 7.762943 2.100364 8.424594 0.000000 5.789454 7.179462 2.067851 3.207283 4.667023 4.885773 5.707342 3.085497 1.092785 2.182236 4.388261 3.646316 2.166652 2.801335 4.846506 3.556691 5.732710 4.676917 5.189063 5.641006 5.479589 0.000000 4.738353 7.978842 3.235948 2.053958 4.359115 5.130035 4.848268 3.189806 2.204726 1.088506 4.312143 4.072995 2.658762 4.167148 4.697743 4.846634 5.837556 5.959897 4.167904 6.369594 5.331912 2.842907 0.000000 4.080787 6.301425 2.871300 2.084986 4.774732 5.583923 5.925725 2.709420 2.188859 1.094225 4.181954 2.909737 3.453824 4.703244 3.512316 3.450135 4.418312 4.369429 5.021989 4.766933 6.164259 2.373285 1.788774 0.000000 4.049741 6.589439 2.673346 3.343432 2.067099 2.555969 4.234914 2.152501 4.044978 4.363166 1.087878 2.726380 4.677033 4.966932 3.524809 3.343937 4.590744 4.450326 3.338647 4.957537 3.798772 4.727091 5.187990 4.851447 0.000000 2.723856 6.712617 3.344103 2.686845 2.073936 3.262632 3.983572 2.167146 4.354727 4.061042 1.087614 2.780122 5.006950 5.741434 2.992851 3.959392 4.240057 4.978583 2.750052 5.071880 4.134964 5.213086 4.694699 4.549534 1.770601 0.000000 5.923287 9.176596 2.697140 2.934100 3.019181 3.141870 2.955277 3.292037 2.138558 2.727104 3.728353 4.733168 1.094611 2.169017 5.765362 5.351487 7.055402 6.715631 2.896045 7.443400 3.047766 3.056077 2.673227 3.782001 4.397666 4.491063 0.000000 6.802867 9.419694 3.367163 3.744286 4.671618 4.752326 4.664674 4.215447 2.122026 2.802054 5.098193 5.366256 1.095637 2.163510 6.433080 5.719358 7.574127 6.968755 4.608796 7.787406 4.710922 2.481548 2.545701 3.584021 5.704115 5.874431 1.761863 0.000000 8.146340 10.522258 3.964060 5.198739 4.682116 4.035556 4.394522 5.113728 3.493154 4.725075 5.462178 6.384784 2.171856 1.093365 7.647859 6.536492 8.807337 7.846128 4.852161 8.873170 3.823016 3.800686 4.772942 5.580488 5.727415 6.431114 2.506550 2.508688 0.000000 7.087660 9.106027 2.670024 4.426086 3.652427 2.945616 4.161121 3.907381 2.821626 4.219774 4.166222 5.060223 2.174917 1.092023 6.390108 5.098462 7.486885 6.402125 4.284835 7.470742 3.312262 3.166682 4.653710 4.994771 4.209352 5.223875 2.530828 3.077078 1.765642 0.000000 7.843151 9.364346 3.358677 5.003040 5.111274 4.634989 5.508497 4.721120 2.815011 4.269055 5.436853 5.668198 2.174956 1.094945 7.007798 5.498471 7.988099 6.682419 5.588940 7.826570 4.891108 2.624965 4.576879 4.848092 5.574278 6.460452 3.081554 2.514088 1.769607 1.770589 0.000000 4.915792 4.866430 2.307909 3.805740 4.653693 4.935145 6.547648 2.690543 3.186658 3.779480 3.652293 2.136573 4.472360 4.695173 3.367690 1.081064 3.857353 2.137106 5.720753 3.366956 6.068366 2.991085 4.851779 3.619945 3.393821 4.355481 4.958730 5.223403 5.774051 4.297862 4.618683 0.000000 2.784505 2.861094 5.841989 5.070885 6.636343 7.689926 8.554925 4.749502 6.490597 5.722141 5.253206 3.420517 7.875228 8.778747 2.153430 3.857682 1.081396 3.402967 7.260683 2.153790 8.712565 6.700133 6.506741 5.161275 5.393061 4.798208 7.883368 8.432513 9.761088 8.479977 9.002098 4.938745 0.000000 5.627379 2.879269 4.708759 5.658844 6.800375 7.204647 8.834445 4.686826 5.424000 5.648228 5.549479 3.420064 6.826939 7.090147 3.862939 2.153321 3.403711 1.082026 7.869467 2.154173 8.407745 5.039021 6.701108 5.087444 5.180003 5.925076 7.338058 7.449032 8.177602 6.721143 6.859064 2.468442 4.298791 0.000000 4.254807 9.009873 4.122286 2.859059 2.130103 3.236025 2.153213 3.410728 4.405816 3.957913 2.838882 4.686169 4.328496 5.304446 5.026856 5.903963 6.399583 7.117878 1.077636 7.307953 3.157104 5.490160 3.946447 4.844089 3.819095 2.722939 3.375474 4.926569 5.614069 5.129811 6.260373 6.056066 6.888977 8.043116 0.000000 7.645023 11.025113 4.799029 5.494646 3.135261 2.099095 2.154631 5.224708 5.228056 5.989691 4.479489 6.647369 4.323680 3.976902 7.633249 7.218540 8.920259 8.561095 3.142019 9.312334 1.078797 6.057548 6.130670 7.012951 4.649349 5.167288 3.628138 5.113878 3.714257 3.448672 4.992900 6.753795 9.715928 9.124482 4.170239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5214665 0.1517771 0.1364054 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= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-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 -1777.93853647783 -1777.93853648 1 1.772223527107e+03 -8.217928865199e+03 2.651339071909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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= 2.44D+02 6.55D+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= 4.20D+01 8.83D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.06D-01 3.90D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.92D-03 2.93D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.13D-06 2.72D-04. 102 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.28D-08 1.15D-05. 47 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 1.90D-11 3.47D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.13D-14 9.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 692 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.392 -6.009 288.048 10.141 -39.694 242.679 368.682 -7.449 311.778 12.943 -50.264 260.069 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79688.200S Fri Aug 27 13:24:23 2021 -1.09989462e+00 1.07698508e+00 8.43033005e-01 3.61392367e+02 -6.00854249e+00 2.88048248e+02 1.01408928e+01 -3.96935449e+01 2.42678514e+02 -11.4899 -5.2079 -0.0022 -0.0014 -0.0008 8.8850 29.9272 41.0980 51.2671 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 29.8142 41.0301 51.2345 56.9689 77.6672 90.6850 111.3963 123.6440 147.5708 168.9306 174.1351 182.0058 212.0358 243.2023 271.6750 281.6240 302.2677 327.6243 375.7964 384.9146 400.4169 410.1012 453.0193 461.0740 507.5584 540.5321 575.2788 640.5799 671.0304 676.6985 689.5093 710.6289 741.4867 748.1005 790.4775 792.7538 824.7647 841.6729 846.0328 883.0281 884.0510 884.1478 907.7963 920.9468 944.7671 982.1602 984.7268 990.5618 1009.5432 1023.5657 1033.0243 1069.4410 1070.9175 1078.1217 1112.8528 1115.3723 1127.4608 1161.9375 1170.1129 1199.7700 1203.3096 1226.6930 1236.9882 1254.2241 1281.4260 1288.7367 1291.9559 1306.7057 1312.1485 1334.9264 1350.7101 1377.0689 1394.0372 1398.9697 1402.1338 1405.8941 1408.0174 1458.3382 1467.8698 1481.0548 1482.8031 1488.2668 1489.7732 1504.0852 1538.0666 1590.7780 1616.9956 3022.5633 3028.1809 3039.3942 3057.3703 3072.2048 3085.4352 3102.0014 3117.8372 3134.8670 3174.6738 3205.8596 3213.1412 3219.6925 3260.3093 3276.6992 9.7514 6.5998 4.2738 4.7618 4.5923 4.7563 4.8922 2.5716 6.1320 6.6430 2.8412 5.2940 4.1094 1.8067 4.7694 5.8413 6.2102 4.2363 5.6032 2.1030 9.5094 2.6930 3.2984 3.7373 7.6248 4.5352 4.4073 4.1982 5.0115 4.3126 3.8494 5.4291 3.5408 3.1073 4.7900 2.8144 4.3387 1.5920 1.6612 2.0462 1.5026 1.4729 1.4160 7.2502 3.6109 1.7182 2.2883 3.1273 1.6699 5.4122 4.9176 3.1133 2.9660 2.6784 2.2099 2.1090 2.0743 1.5496 2.0160 3.2242 2.4817 2.7828 2.0073 1.2782 1.4659 1.6392 1.5951 5.7251 1.5100 2.6838 1.3437 1.4704 2.1780 1.4221 1.2724 2.3481 1.5653 1.3817 1.0656 1.0456 2.3128 2.4640 1.0791 1.0926 3.5208 7.6816 6.5513 1.0391 1.0599 1.0690 1.0910 1.0941 1.1010 1.1015 1.0597 1.1012 1.1080 1.0903 1.0937 1.0942 1.0956 1.0991 0.0051 0.0065 0.0066 0.0091 0.0163 0.0230 0.0358 0.0232 0.0787 0.1117 0.0508 0.1033 0.1089 0.0630 0.2074 0.2730 0.3343 0.2679 0.4662 0.1836 0.8983 0.2668 0.3988 0.4681 1.1573 0.7807 0.8594 1.0150 1.3295 1.1635 1.0783 1.6153 1.1470 1.0246 1.7635 1.0421 1.7389 0.6645 0.7005 0.9401 0.6919 0.6784 0.6875 3.6230 1.8990 0.9765 1.3074 1.8079 1.0028 3.3408 3.0919 2.0979 2.0042 1.8343 1.6125 1.5458 1.5535 1.2327 1.6263 2.7345 2.1171 2.4672 1.8096 1.1847 1.4182 1.6040 1.5687 5.7595 1.5318 2.8178 1.4444 1.6429 2.4938 1.6398 1.4739 2.7344 1.8284 1.7313 1.3528 1.3514 2.9960 3.2155 1.4111 1.4563 4.9072 11.4531 10.0925 5.5930 5.7263 5.8184 6.0087 6.0843 6.1755 6.2450 6.0692 6.3759 6.5794 6.6024 6.6527 6.6829 6.8614 6.9527 0.9433 0.6075 0.5944 1.7025 3.4417 0.3186 2.2155 1.6337 0.0989 0.0875 0.6603 0.9496 1.1151 0.7976 0.9434 5.3316 10.3864 2.4647 0.5695 4.0522 12.4096 1.9563 4.4395 9.1398 64.0439 9.3055 10.9993 4.5320 33.9515 30.9366 24.5253 13.3105 14.9985 1.0884 65.9913 55.2113 23.0149 51.3546 10.6960 31.4879 38.7434 24.3629 10.6443 7.9018 117.7535 62.0225 36.7703 159.6404 0.9865 99.4974 79.9237 0.9904 61.3425 96.8682 39.8643 30.1108 89.4263 16.5154 8.2296 127.8280 41.3960 140.7592 132.1221 10.8430 14.8021 27.0105 17.4123 5.5026 8.8092 9.8821 2.6183 1.3433 20.1130 8.7855 13.0197 48.0707 9.8147 27.8287 1.7223 10.7855 19.7349 98.9977 20.4883 7.3880 111.0821 55.9038 113.7995 55.5596 27.3620 49.2570 17.5798 47.2347 99.8700 57.9679 7.8802 23.5538 0.5529 0.1063 3.8110 2.0015 1.7631 5.2859 0.02 -0.09 -0.21 -0.01 0.10 0.25 0.00 -0.04 -0.13 -0.03 0.02 -0.07 0.07 -0.05 0.06 0.13 -0.06 0.12 0.01 -0.03 0.24 0.01 -0.03 -0.10 -0.09 0.03 -0.13 -0.09 0.05 -0.11 0.07 -0.05 -0.05 0.01 -0.04 -0.11 -0.10 0.12 -0.07 -0.10 0.10 -0.08 0.01 -0.05 -0.11 -0.00 -0.01 -0.03 0.01 -0.01 -0.02 -0.01 0.03 0.07 -0.01 -0.03 0.14 -0.00 0.04 0.08 0.10 -0.05 0.23 -0.15 0.01 -0.19 -0.10 0.09 -0.09 -0.10 0.02 -0.15 0.14 -0.06 -0.07 0.05 -0.05 -0.07 -0.04 0.14 -0.00 -0.16 0.18 -0.07 -0.10 0.17 -0.03 -0.03 0.04 -0.07 -0.16 0.08 -0.15 -0.00 -0.00 -0.03 0.01 -0.01 -0.01 -0.01 0.06 0.14 -0.07 -0.02 0.11 0.14 -0.05 0.29 -0.10 -0.03 0.06 0.04 0.14 0.02 0.04 -0.14 -0.01 -0.02 -0.09 0.03 0.05 -0.04 0.00 -0.07 -0.05 -0.11 0.12 0.27 -0.03 0.01 -0.12 0.01 -0.07 -0.07 -0.01 -0.06 -0.07 -0.00 0.04 -0.17 0.06 0.02 -0.09 -0.03 -0.08 0.03 0.04 -0.09 0.04 0.05 -0.03 -0.03 0.01 0.07 -0.09 -0.08 -0.02 0.04 0.02 0.08 -0.02 -0.07 0.15 0.16 0.05 0.03 0.04 -0.02 -0.02 0.14 -0.13 -0.13 -0.10 -0.07 -0.06 -0.03 0.01 -0.07 -0.08 -0.02 -0.03 -0.28 0.05 0.12 -0.18 0.17 -0.01 0.05 0.08 -0.14 0.07 0.05 -0.10 0.12 0.09 -0.02 -0.00 0.05 -0.16 0.01 0.00 0.11 -0.13 -0.11 -0.06 0.08 0.06 0.12 -0.02 -0.11 0.26 0.21 0.14 -0.08 0.18 -0.22 0.01 0.04 0.09 0.03 0.02 -0.01 0.02 -0.02 0.00 0.05 -0.06 -0.05 -0.01 -0.04 -0.06 0.03 0.02 0.02 -0.03 -0.16 -0.05 0.02 -0.02 -0.03 -0.06 -0.01 0.03 0.02 -0.09 -0.00 -0.00 0.01 -0.07 0.02 -0.01 -0.01 -0.07 0.13 0.04 -0.16 0.27 0.10 0.02 0.02 0.04 0.03 -0.03 -0.07 0.02 0.03 0.05 0.03 -0.03 -0.07 -0.04 -0.14 -0.10 0.03 0.01 -0.01 0.01 -0.06 0.03 -0.15 -0.06 0.05 0.05 -0.10 -0.03 0.02 -0.15 0.04 0.01 0.05 -0.06 -0.04 0.01 -0.10 0.03 0.17 -0.04 -0.11 0.09 0.07 -0.16 0.39 0.12 -0.10 0.31 0.07 -0.28 0.22 0.17 0.04 -0.06 -0.12 0.01 0.05 0.09 0.04 -0.05 -0.12 -0.08 -0.21 -0.17 0.03 -0.04 0.08 -0.03 -0.06 -0.07 0.03 -0.00 -0.11 0.02 -0.04 0.02 0.04 -0.01 0.06 -0.03 -0.04 0.03 -0.05 -0.10 -0.03 -0.01 -0.00 0.00 0.01 -0.02 0.07 0.02 0.01 -0.00 0.12 -0.00 0.05 -0.03 -0.04 0.07 0.01 0.01 0.10 0.02 0.13 -0.08 -0.12 0.17 -0.13 -0.01 -0.02 -0.01 0.02 0.07 0.22 -0.00 -0.02 -0.07 0.03 0.08 0.18 -0.01 0.02 0.05 0.02 0.02 0.02 -0.04 -0.07 -0.05 -0.04 -0.02 -0.00 0.20 0.00 -0.02 0.16 0.00 0.14 -0.05 -0.05 0.07 -0.03 -0.04 0.09 0.09 0.16 -0.11 0.04 0.16 -0.10 -0.12 0.27 -0.18 -0.14 0.13 -0.11 -0.22 0.13 -0.12 0.03 0.11 0.32 -0.01 -0.06 -0.18 0.04 0.13 0.26 0.02 0.07 0.11 -0.05 -0.10 -0.10 -0.04 -0.01 0.04 0.00 0.03 -0.03 -0.02 -0.03 0.01 0.04 -0.08 -0.03 -0.02 0.00 -0.03 -0.00 0.19 0.14 -0.04 0.08 0.09 -0.01 -0.04 -0.01 0.07 -0.08 -0.01 0.15 -0.11 0.00 -0.02 -0.01 -0.04 -0.01 -0.02 0.02 0.07 -0.04 -0.12 -0.04 -0.05 -0.18 -0.02 -0.01 0.03 0.01 -0.02 0.00 -0.02 0.01 0.02 0.01 -0.01 -0.01 -0.04 -0.06 -0.05 -0.00 0.01 -0.00 -0.02 0.23 0.20 0.06 -0.09 0.06 0.23 -0.17 -0.07 0.19 -0.10 0.12 -0.02 0.01 -0.04 -0.01 -0.02 -0.06 0.09 -0.03 -0.13 0.13 -0.02 -0.15 -0.04 -0.04 -0.28 -0.12 -0.07 -0.15 -0.05 -0.05 -0.16 0.02 -0.04 -0.01 -0.03 0.02 0.02 0.03 -0.01 -0.03 -0.05 -0.19 -0.17 -0.01 0.37 0.33 0.03 0.04 0.01 -0.02 -0.04 0.02 0.01 0.03 0.02 0.02 -0.08 -0.09 -0.04 0.01 -0.05 0.03 -0.17 -0.13 -0.09 0.15 0.19 -0.01 0.02 -0.05 0.07 -0.07 0.04 0.11 -0.15 0.00 -0.04 0.07 -0.12 -0.01 0.03 -0.02 0.07 -0.06 -0.02 0.00 0.07 0.05 0.01 0.03 0.01 -0.02 0.01 -0.05 0.00 0.02 0.03 -0.03 -0.01 -0.04 -0.11 0.20 0.14 -0.01 -0.00 -0.00 -0.01 -0.08 0.01 0.07 -0.08 0.14 0.17 -0.24 -0.06 0.15 -0.14 0.10 0.03 0.16 -0.10 -0.10 0.08 -0.20 0.08 -0.05 -0.15 0.11 -0.16 0.01 0.01 0.08 0.00 -0.05 0.19 0.02 -0.00 0.06 0.19 -0.03 0.01 -0.08 0.02 0.02 0.05 -0.04 -0.03 -0.07 -0.17 0.36 0.24 0.03 -0.18 -0.00 0.04 0.03 0.05 0.04 -0.05 -0.05 0.09 -0.08 -0.13 0.04 -0.00 -0.07 -0.07 -0.11 -0.10 -0.07 -0.01 -0.02 -0.08 0.10 0.07 0.02 -0.04 -0.07 -0.05 0.00 -0.11 -0.10 0.03 -0.12 -0.06 -0.09 -0.07 0.03 0.02 0.01 -0.05 0.01 0.06 0.12 -0.02 0.13 0.03 0.01 0.02 0.02 0.07 0.13 0.04 0.01 0.02 0.02 0.08 0.17 -0.08 -0.04 -0.03 0.03 0.02 0.06 -0.08 0.11 0.08 -0.07 -0.00 -0.21 -0.18 0.11 -0.04 -0.15 -0.00 -0.23 -0.09 -0.10 -0.07 -0.08 -0.07 -0.03 -0.05 0.01 0.15 -0.18 0.04 0.09 0.11 -0.01 0.31 0.29 -0.05 0.10 0.11 -0.02 0.03 0.02 0.09 0.17 0.04 -0.02 -0.02 0.01 0.11 0.24 -0.08 -0.08 -0.07 -0.08 0.20 0.16 -0.04 -0.02 -0.02 -0.03 -0.01 0.02 0.01 -0.01 -0.04 -0.03 0.04 0.03 -0.01 -0.03 0.04 -0.05 0.02 0.04 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.09 -0.00 -0.06 0.05 0.06 -0.02 -0.01 -0.06 0.06 -0.01 -0.01 -0.01 0.10 -0.07 -0.08 0.11 0.18 0.12 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 -0.04 0.00 -0.02 -0.01 -0.02 -0.03 0.04 0.01 0.14 0.02 -0.08 0.05 0.06 -0.03 0.07 0.13 -0.02 -0.04 -0.13 0.05 0.01 -0.05 0.13 0.06 -0.07 -0.31 0.13 -0.30 0.00 0.12 0.05 0.06 0.00 0.49 0.02 0.22 0.20 0.44 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 -0.02 -0.02 -0.03 0.06 -0.07 -0.01 -0.05 0.08 0.01 -0.10 0.03 0.11 -0.06 -0.02 -0.07 -0.07 0.01 -0.06 0.00 -0.04 -0.10 0.15 0.09 0.02 0.20 0.02 -0.00 0.15 -0.05 -0.01 -0.00 -0.03 -0.09 -0.03 -0.04 -0.05 -0.05 -0.05 -0.08 0.13 0.02 -0.07 -0.03 -0.03 -0.03 -0.03 -0.11 -0.07 -0.03 0.01 0.02 -0.05 -0.00 0.01 -0.05 0.04 0.13 -0.06 0.02 0.03 -0.06 0.09 0.21 0.13 0.04 0.01 -0.07 0.04 0.09 0.19 -0.06 -0.02 0.00 -0.03 -0.01 -0.09 -0.05 -0.05 -0.07 -0.08 -0.12 0.18 0.01 -0.09 0.16 -0.01 -0.10 -0.07 -0.12 -0.20 0.02 -0.24 -0.03 -0.02 -0.11 -0.07 -0.17 0.21 -0.02 0.08 0.04 0.23 -0.06 0.06 0.18 -0.06 0.01 0.00 -0.05 0.14 0.32 0.10 0.07 0.02 0.21 -0.12 -0.03 -0.02 -0.10 -0.15 0.01 -0.04 -0.12 -0.01 0.00 -0.02 0.02 0.01 0.00 0.01 0.02 -0.00 0.02 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.03 -0.01 0.03 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.07 -0.01 0.00 -0.01 0.03 0.01 0.01 -0.02 0.09 0.24 0.00 -0.05 -0.05 -0.03 0.19 0.44 0.01 -0.04 -0.05 0.00 0.01 0.00 -0.01 0.08 0.20 0.02 -0.01 -0.00 -0.00 0.02 -0.04 -0.03 0.06 -0.00 -0.03 0.02 -0.04 0.01 0.03 -0.00 0.01 0.00 -0.03 -0.02 -0.00 -0.01 -0.02 -0.01 -0.00 0.03 -0.03 0.03 0.03 0.03 0.00 0.06 0.02 0.03 0.02 -0.12 -0.22 -0.04 0.26 0.59 0.02 -0.14 -0.27 -0.00 0.02 0.00 0.02 -0.02 -0.00 0.08 -0.05 0.03 0.07 0.10 -0.03 -0.09 0.04 0.01 0.02 0.03 0.02 -0.03 0.02 -0.03 -0.00 0.00 -0.02 -0.05 0.01 0.02 -0.01 0.00 0.02 -0.05 0.02 -0.00 -0.10 0.06 -0.01 -0.02 0.04 -0.02 0.01 -0.05 0.04 -0.04 -0.10 -0.06 -0.07 -0.00 -0.00 0.02 -0.06 0.02 0.03 -0.05 0.03 0.02 -0.06 0.01 0.05 -0.04 0.02 -0.06 0.02 -0.00 0.04 -0.04 0.01 -0.02 -0.01 0.01 0.01 0.05 -0.00 -0.17 0.11 0.06 -0.14 0.03 -0.11 -0.02 0.11 -0.01 -0.04 0.04 -0.08 -0.14 -0.13 -0.22 0.07 -0.24 -0.03 -0.04 -0.32 -0.27 -0.43 0.30 -0.03 0.22 0.09 0.33 0.04 -0.06 0.04 0.00 -0.05 -0.01 0.05 -0.04 0.02 -0.08 0.04 -0.00 -0.00 -0.03 0.02 0.17 0.15 -0.06 -0.01 -0.06 -0.01 0.02 -0.06 0.01 -0.12 -0.05 0.02 0.00 -0.07 0.08 -0.07 -0.02 0.06 0.06 0.01 -0.03 -0.03 -0.03 -0.01 -0.01 -0.09 0.04 -0.07 -0.07 0.02 0.00 -0.11 0.08 -0.00 0.08 -0.07 -0.02 -0.12 -0.03 -0.18 -0.02 -0.03 0.02 0.10 -0.02 -0.01 0.10 -0.04 0.02 0.08 0.04 -0.02 0.08 0.02 0.08 -0.06 0.03 -0.00 0.06 0.03 -0.03 0.03 -0.01 0.01 -0.08 0.04 -0.08 -0.11 0.03 -0.05 -0.02 0.02 -0.00 -0.22 0.04 0.03 -0.10 0.17 -0.04 -0.12 -0.17 0.09 -0.21 -0.03 -0.16 -0.14 -0.30 -0.47 0.16 -0.03 -0.06 0.01 0.22 -0.02 0.10 -0.05 0.04 0.07 0.07 -0.05 0.07 0.02 0.15 -0.09 0.04 -0.08 0.09 -0.05 0.17 0.02 0.01 -0.07 0.14 -0.07 -0.05 -0.02 -0.02 -0.03 -0.02 -0.01 0.01 0.04 0.05 -0.00 0.02 0.03 0.02 -0.02 -0.02 -0.05 -0.03 -0.00 0.02 -0.03 -0.04 0.06 -0.03 -0.01 -0.00 -0.02 0.01 -0.06 -0.04 0.01 0.02 0.00 -0.02 0.08 0.03 0.04 -0.05 -0.05 0.02 -0.08 -0.05 0.02 -0.07 -0.08 0.04 -0.08 -0.07 0.04 0.02 0.01 0.02 -0.08 -0.07 0.03 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.12 -0.06 -0.06 0.10 -0.01 0.07 0.02 -0.03 0.00 0.03 -0.03 -0.00 0.06 0.02 0.01 -0.06 0.01 -0.00 0.04 0.39 0.39 0.53 -0.19 0.01 -0.26 -0.09 -0.23 -0.09 -0.04 0.01 -0.05 -0.10 0.04 -0.09 -0.07 0.05 0.03 0.02 0.03 -0.00 -0.03 -0.04 0.02 0.02 -0.01 -0.06 0.03 -0.01 0.02 -0.00 0.00 0.07 -0.01 -0.02 0.01 -0.05 -0.01 0.00 -0.03 -0.01 0.02 0.01 0.00 0.02 -0.00 0.00 -0.04 0.04 0.01 0.07 -0.03 0.01 0.01 -0.02 0.00 -0.01 0.00 0.02 -0.04 0.11 0.06 0.06 -0.02 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.01 -0.03 -0.01 -0.00 -0.04 -0.03 -0.01 0.03 -0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.01 0.00 -0.13 -0.00 0.01 0.15 -0.03 -0.05 0.08 -0.10 0.11 0.01 -0.04 -0.00 -0.00 -0.01 0.02 -0.04 0.11 0.18 -0.10 0.21 0.03 0.10 -0.50 -0.24 -0.33 0.16 0.03 0.51 0.14 0.17 -0.04 0.00 0.00 -0.02 -0.03 -0.00 -0.03 -0.03 -0.02 0.04 -0.04 -0.01 -0.00 0.03 0.01 0.00 -0.01 0.02 0.10 -0.03 0.01 0.01 -0.10 -0.07 -0.12 -0.07 -0.03 -0.05 0.23 0.16 -0.05 0.14 0.09 -0.05 -0.09 -0.07 -0.08 -0.04 -0.04 -0.06 -0.04 -0.09 0.06 -0.09 -0.04 -0.04 0.01 0.01 -0.02 -0.01 -0.03 -0.06 0.09 -0.01 0.10 0.00 0.01 0.01 -0.02 -0.01 0.03 0.02 -0.02 0.03 0.01 0.00 0.04 0.04 0.01 -0.07 0.12 0.08 0.07 0.02 0.01 -0.04 -0.07 -0.05 -0.16 -0.09 -0.10 0.22 -0.14 -0.17 0.15 -0.06 0.17 -0.00 -0.03 -0.01 0.07 -0.04 -0.01 -0.02 0.10 0.12 -0.18 0.16 -0.01 0.12 -0.32 -0.03 -0.04 0.12 -0.01 0.40 0.11 0.07 0.06 -0.01 -0.02 0.00 0.03 -0.01 0.03 0.04 0.03 -0.08 0.18 0.11 -0.03 -0.20 -0.14 -0.02 -0.00 -0.02 0.06 -0.01 0.01 -0.23 0.21 -0.03 0.24 -0.01 -0.17 -0.02 -0.07 0.15 -0.14 -0.05 0.10 0.05 0.01 -0.03 0.00 0.07 -0.07 -0.10 0.05 0.01 0.07 -0.10 -0.04 -0.01 -0.03 0.06 0.01 0.02 0.02 -0.10 -0.06 -0.05 0.01 -0.04 0.05 0.02 0.01 -0.00 0.01 0.03 0.01 0.03 0.02 -0.01 0.02 0.02 -0.02 0.08 -0.05 0.10 0.04 0.01 -0.02 -0.08 0.01 -0.03 -0.08 0.05 0.17 0.15 -0.08 -0.10 0.04 -0.29 0.05 0.06 -0.20 -0.01 -0.06 0.03 0.22 -0.21 -0.10 -0.13 -0.05 -0.18 -0.01 -0.01 0.07 0.28 0.26 -0.09 0.00 -0.10 -0.07 -0.06 0.01 0.02 0.01 0.02 0.03 -0.02 0.02 0.01 -0.04 0.19 -0.07 0.14 -0.15 0.06 -0.11 0.01 0.06 -0.06 -0.08 -0.01 0.05 0.09 -0.14 -0.06 0.28 -0.06 0.02 -0.00 0.14 0.05 0.02 0.08 0.03 -0.02 -0.04 -0.01 0.04 -0.08 0.08 -0.01 -0.05 -0.08 -0.07 0.01 -0.07 -0.02 -0.01 0.01 0.01 0.07 0.24 -0.02 -0.09 -0.03 -0.06 -0.02 0.02 -0.04 0.08 0.10 0.02 0.04 0.14 -0.04 0.02 -0.06 0.03 -0.06 -0.16 -0.04 0.08 0.03 -0.03 -0.03 -0.17 0.02 -0.04 -0.01 -0.00 -0.03 -0.17 -0.25 0.22 0.10 -0.20 -0.10 -0.34 -0.04 0.05 0.03 0.07 -0.06 -0.06 -0.04 -0.09 -0.09 -0.02 -0.15 -0.01 -0.07 0.08 0.04 -0.01 -0.00 -0.00 -0.15 -0.05 0.05 0.02 0.06 0.20 -0.03 0.01 -0.08 0.08 -0.10 -0.29 -0.07 0.13 0.04 0.04 -0.12 -0.04 -0.02 -0.07 0.03 -0.03 0.05 -0.03 0.18 0.05 -0.03 0.05 0.01 -0.13 -0.03 0.03 0.12 -0.10 0.03 0.08 -0.01 -0.02 -0.04 0.05 0.08 -0.10 0.14 -0.02 0.05 -0.08 -0.02 -0.09 -0.01 0.02 -0.00 0.03 0.03 -0.05 0.14 0.02 0.12 -0.10 -0.00 -0.02 0.06 -0.02 -0.01 -0.05 -0.00 -0.03 0.03 -0.04 0.03 -0.06 -0.04 0.04 0.01 0.02 0.08 -0.03 -0.05 0.05 -0.07 -0.01 -0.03 0.18 -0.00 0.05 -0.31 -0.05 0.08 -0.16 0.01 -0.34 0.06 -0.08 -0.05 -0.04 0.05 0.09 0.25 0.06 0.19 0.11 0.15 0.08 -0.08 0.04 -0.31 -0.34 -0.05 0.06 -0.12 -0.02 0.04 -0.08 0.02 -0.06 0.07 -0.07 0.04 -0.10 -0.04 0.06 0.05 0.03 0.11 -0.10 -0.02 -0.10 0.02 0.04 -0.01 -0.09 -0.04 -0.03 -0.03 -0.01 0.04 0.22 0.00 0.05 -0.03 0.09 -0.02 -0.01 0.07 -0.01 -0.09 -0.03 0.00 0.07 -0.07 0.06 0.01 0.02 0.02 0.02 0.04 0.03 0.01 -0.06 0.08 0.05 -0.14 -0.12 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.06 -0.13 0.09 -0.17 -0.21 -0.03 0.04 -0.06 0.07 0.09 0.15 -0.10 0.07 -0.00 -0.03 0.16 0.17 -0.03 -0.04 -0.00 0.03 0.03 0.00 -0.06 0.15 0.11 -0.06 -0.05 -0.10 -0.16 -0.20 0.09 0.14 -0.09 0.24 0.00 -0.01 -0.00 0.03 -0.02 0.01 -0.01 0.03 -0.00 -0.01 -0.01 0.01 -0.04 -0.01 0.01 0.12 -0.26 -0.37 -0.04 0.02 -0.14 0.15 0.17 0.25 -0.17 0.11 -0.01 0.00 -0.11 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 0.02 0.03 -0.04 -0.01 0.05 -0.03 0.01 0.05 -0.07 0.07 0.03 -0.05 -0.04 -0.02 0.03 0.00 0.05 -0.03 -0.01 0.01 -0.01 0.07 0.00 0.01 -0.00 -0.11 0.10 0.00 0.05 -0.00 -0.03 -0.04 0.04 -0.07 -0.04 0.04 0.03 0.02 0.01 -0.03 0.04 0.02 0.03 -0.02 0.02 -0.03 -0.02 -0.02 -0.06 0.04 -0.05 -0.00 -0.04 -0.01 0.04 -0.02 0.02 -0.00 0.02 -0.01 0.19 -0.03 -0.09 0.12 -0.01 0.16 -0.26 -0.53 0.05 0.22 -0.12 0.54 -0.06 -0.06 0.02 -0.02 -0.06 0.04 -0.07 0.01 0.00 -0.09 -0.05 0.05 -0.11 -0.06 0.05 -0.06 0.07 0.03 0.05 -0.02 0.04 -0.07 -0.04 -0.03 -0.13 0.05 -0.08 0.08 -0.07 0.06 -0.14 0.27 -0.13 0.21 0.02 -0.01 -0.05 0.00 0.04 0.07 -0.04 0.00 0.00 0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.04 0.02 0.05 -0.02 0.03 -0.07 -0.01 -0.01 -0.00 -0.04 0.03 -0.02 -0.02 -0.01 0.07 0.05 0.01 0.05 0.04 -0.03 -0.05 0.03 -0.04 -0.06 -0.07 -0.01 -0.06 -0.23 0.09 -0.07 -0.24 0.13 -0.02 0.01 -0.01 -0.02 -0.25 0.15 0.01 -0.01 0.00 0.06 -0.02 0.05 -0.24 0.03 0.12 -0.14 -0.01 -0.22 -0.07 -0.12 0.02 0.06 -0.05 0.10 0.14 0.08 0.07 0.03 0.13 -0.01 0.05 0.01 -0.07 0.01 0.03 -0.02 0.08 0.05 -0.04 -0.17 -0.01 -0.08 0.04 -0.31 0.12 -0.21 -0.29 0.17 -0.04 0.02 -0.02 0.02 -0.02 0.01 -0.03 0.02 -0.01 0.00 0.01 -0.01 0.10 -0.06 -0.07 0.02 0.07 0.04 -0.01 -0.02 0.03 -0.03 -0.01 0.03 0.01 0.01 -0.02 0.03 0.02 0.01 -0.04 0.03 -0.08 0.14 0.08 0.02 0.00 0.08 -0.05 0.03 0.01 -0.01 -0.08 -0.09 0.03 -0.12 -0.08 0.08 0.02 0.01 -0.01 -0.00 -0.03 -0.06 0.01 -0.05 -0.01 -0.02 -0.04 0.05 0.02 -0.01 0.02 -0.01 -0.04 0.06 -0.02 0.01 -0.01 -0.05 0.04 -0.16 0.39 0.08 -0.16 0.23 0.04 0.31 0.14 0.33 -0.01 -0.13 0.08 -0.30 -0.19 -0.14 -0.03 -0.07 -0.18 0.06 -0.12 0.01 0.06 -0.11 -0.07 0.08 -0.20 -0.11 0.11 -0.03 -0.04 -0.14 0.05 -0.10 -0.04 -0.04 -0.04 0.07 0.05 -0.01 0.04 -0.04 0.03 -0.03 0.02 0.03 -0.00 0.04 -0.03 0.02 -0.11 0.03 -0.05 0.01 0.05 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.01 0.10 -0.03 -0.07 0.09 0.08 -0.05 -0.00 -0.01 -0.03 -0.06 -0.12 -0.03 0.10 -0.00 0.14 -0.09 -0.04 0.07 -0.11 -0.09 -0.07 0.02 -0.03 0.12 -0.10 0.06 0.06 0.05 0.01 -0.06 0.00 -0.00 0.00 0.01 0.04 -0.07 -0.00 0.00 -0.00 0.19 0.02 -0.09 0.12 0.06 -0.08 0.12 0.13 -0.02 0.03 0.04 -0.02 -0.01 -0.03 -0.10 0.25 0.05 0.35 -0.13 0.20 0.12 -0.08 0.05 -0.19 -0.30 -0.08 0.14 -0.16 -0.07 0.12 0.08 -0.01 0.30 -0.19 0.18 0.20 0.12 0.03 -0.07 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.01 0.06 -0.02 0.01 -0.05 0.01 -0.03 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.04 -0.02 -0.01 0.04 0.01 0.01 -0.07 0.01 0.01 0.05 -0.03 -0.04 0.01 0.01 -0.05 -0.03 -0.01 0.00 -0.10 0.07 0.16 0.05 0.01 0.06 -0.03 -0.01 0.02 -0.09 0.08 0.24 -0.04 -0.05 -0.16 -0.05 -0.05 -0.17 -0.04 0.10 0.06 0.03 -0.02 -0.02 -0.00 0.06 0.03 0.04 0.01 0.01 0.09 -0.01 -0.03 -0.02 0.01 -0.02 0.01 0.04 -0.08 -0.03 -0.03 -0.00 -0.01 -0.01 0.01 0.15 0.04 0.18 -0.07 0.12 0.05 -0.02 0.02 -0.10 -0.13 -0.02 0.05 -0.05 -0.02 0.05 0.01 -0.22 -0.47 -0.09 -0.18 -0.55 -0.05 0.10 0.07 0.05 -0.03 -0.02 0.04 0.02 0.02 0.04 -0.09 0.06 0.17 -0.01 0.00 0.09 -0.13 0.05 0.22 -0.01 0.05 0.00 -0.00 -0.01 0.03 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.02 0.08 -0.02 0.01 0.02 0.00 0.02 0.05 -0.04 0.02 0.03 -0.18 0.09 -0.10 -0.02 -0.01 -0.03 0.01 0.00 -0.01 -0.10 -0.09 -0.24 -0.25 0.16 -0.08 -0.10 0.04 0.04 -0.25 0.13 -0.12 0.02 -0.01 -0.02 -0.06 0.09 0.08 0.03 0.00 0.01 -0.06 -0.01 -0.06 -0.08 0.14 0.13 -0.08 -0.09 -0.09 -0.02 0.13 0.06 -0.04 0.00 -0.08 -0.08 -0.03 -0.10 0.06 -0.08 -0.02 0.01 -0.01 0.05 0.06 0.02 -0.03 0.02 0.01 -0.02 -0.25 0.20 -0.00 -0.17 0.16 0.16 -0.38 0.04 -0.19 0.03 -0.02 -0.02 0.03 0.01 0.02 0.03 0.03 -0.02 0.05 -0.03 0.02 0.25 0.03 0.00 -0.04 0.07 -0.10 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.02 0.10 -0.07 -0.04 0.11 0.12 -0.03 -0.04 0.03 0.01 0.03 0.01 -0.08 -0.13 0.03 -0.04 -0.00 -0.04 0.02 0.00 -0.03 -0.20 -0.07 0.06 0.02 -0.13 0.06 -0.19 0.00 -0.01 0.06 0.01 0.01 0.00 -0.00 0.00 -0.02 0.05 -0.07 -0.01 0.00 0.00 -0.13 0.07 0.11 0.02 -0.16 -0.03 -0.01 -0.08 0.14 -0.03 -0.17 -0.04 0.02 0.06 0.21 -0.28 -0.09 -0.32 0.26 -0.26 -0.02 0.01 -0.02 0.08 0.11 -0.02 -0.05 0.03 0.01 -0.09 0.12 -0.20 0.11 -0.30 0.08 -0.04 0.16 0.07 0.04 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.02 0.01 -0.02 -0.01 -0.02 0.02 0.03 -0.04 -0.07 -0.01 -0.03 -0.01 0.00 0.00 0.02 -0.02 -0.01 0.03 0.01 0.01 -0.03 0.06 0.01 0.00 -0.01 -0.02 -0.02 -0.04 -0.04 -0.04 0.04 0.03 -0.00 0.06 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.11 -0.19 0.05 0.00 0.09 0.00 -0.04 -0.07 0.07 -0.09 -0.13 0.02 -0.02 -0.02 0.00 0.15 0.34 0.02 0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.07 -0.05 0.00 -0.01 -0.01 -0.06 -0.03 0.01 -0.03 0.05 0.10 0.01 0.01 0.01 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.08 -0.10 -0.09 0.01 -0.14 -0.29 0.12 -0.31 -0.65 0.04 -0.05 -0.03 0.02 0.02 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 0.01 -0.05 0.01 -0.06 0.00 -0.01 0.16 0.11 0.01 -0.15 -0.12 -0.01 0.10 0.08 -0.03 0.07 0.07 0.00 -0.06 -0.08 -0.00 -0.07 -0.06 -0.01 0.20 0.21 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.03 0.03 -0.02 -0.05 -0.01 0.00 0.05 0.03 0.01 0.05 0.00 -0.16 -0.12 0.02 -0.04 -0.07 -0.00 0.02 0.02 0.00 -0.07 -0.02 -0.04 0.00 -0.02 -0.02 -0.06 -0.13 -0.06 0.16 0.21 0.02 0.21 0.25 0.07 0.02 0.09 -0.14 0.08 -0.02 -0.01 -0.02 0.02 -0.00 0.04 -0.01 0.00 -0.00 0.04 0.04 -0.00 0.01 -0.02 0.07 0.18 0.02 0.08 0.20 0.02 -0.49 -0.38 0.00 0.02 0.03 0.01 -0.03 0.01 -0.05 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.00 -0.02 -0.05 -0.13 -0.09 0.06 0.03 0.04 0.07 -0.09 -0.06 -0.08 0.05 0.05 0.00 -0.02 -0.03 -0.00 -0.03 -0.03 -0.17 0.07 0.08 -0.07 0.11 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.10 0.01 -0.09 0.20 0.17 -0.13 -0.14 -0.12 0.10 0.16 -0.02 0.08 0.04 0.11 0.05 0.09 -0.09 -0.04 0.07 0.03 0.03 0.00 -0.02 -0.01 -0.03 -0.01 -0.00 -0.02 -0.03 -0.07 -0.23 0.07 0.10 -0.23 0.11 0.12 0.02 0.01 0.03 -0.05 0.03 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.21 0.17 -0.12 -0.16 -0.04 0.26 -0.00 -0.02 0.23 0.08 0.37 0.27 0.06 0.15 0.11 0.00 -0.03 0.01 -0.03 -0.00 0.00 -0.02 -0.04 0.06 0.03 0.06 -0.04 0.01 0.13 0.10 -0.02 -0.02 -0.01 -0.02 0.12 0.08 -0.04 -0.07 -0.05 -0.00 0.06 0.07 0.01 0.07 0.04 0.04 -0.13 -0.14 -0.04 0.07 -0.06 0.03 0.01 0.02 0.01 0.00 -0.00 -0.08 0.07 0.02 0.14 0.19 -0.04 -0.11 -0.12 0.02 0.10 -0.04 -0.01 -0.01 -0.11 -0.07 0.05 -0.03 0.07 -0.02 -0.06 -0.05 -0.01 0.06 -0.01 0.03 -0.01 0.01 0.01 0.03 0.09 0.14 -0.12 -0.17 0.13 -0.19 -0.21 -0.07 -0.02 -0.10 0.15 -0.09 0.03 0.01 0.02 -0.04 -0.01 -0.05 0.02 -0.01 0.00 -0.05 0.13 0.20 -0.05 -0.10 -0.17 -0.08 -0.04 -0.13 -0.07 -0.00 -0.42 -0.31 -0.01 -0.23 -0.18 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.01 -0.02 0.01 -0.02 -0.12 -0.09 0.01 0.20 0.16 0.02 0.18 0.14 -0.00 0.03 0.02 0.00 -0.01 -0.02 -0.00 -0.02 -0.02 -0.07 0.04 0.03 0.00 -0.00 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.03 -0.02 -0.04 -0.01 0.02 0.02 0.01 -0.01 0.01 0.02 0.03 -0.05 -0.05 -0.00 -0.01 -0.03 0.04 -0.20 -0.15 0.00 -0.02 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.03 -0.12 0.04 0.05 -0.11 0.06 0.06 0.01 0.01 0.02 -0.04 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.05 -0.02 0.01 0.06 0.09 0.01 0.04 0.07 0.07 -0.15 -0.10 0.06 -0.65 -0.50 0.02 -0.04 0.02 0.03 -0.01 0.01 0.01 0.08 -0.03 -0.03 -0.09 0.08 0.08 -0.09 -0.08 -0.07 0.07 0.01 -0.09 -0.00 -0.00 0.16 -0.00 0.02 0.01 -0.05 -0.08 0.01 -0.04 -0.05 0.27 0.11 0.13 0.04 -0.02 -0.17 -0.04 -0.02 -0.03 -0.01 -0.01 0.01 -0.12 0.15 0.09 0.05 0.12 0.04 -0.16 -0.06 -0.05 0.02 -0.07 -0.07 -0.06 0.00 0.04 -0.07 0.04 0.10 -0.09 -0.02 -0.03 0.03 -0.05 0.03 -0.01 0.08 -0.01 0.00 -0.00 -0.11 0.20 0.12 0.15 0.17 0.16 0.14 0.06 0.02 0.11 -0.17 0.11 -0.05 -0.02 -0.03 0.06 0.02 0.06 -0.03 0.00 -0.01 0.07 -0.03 0.25 0.17 -0.15 -0.19 -0.33 -0.03 -0.13 -0.14 -0.16 0.14 0.10 -0.07 -0.09 -0.04 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.07 -0.04 0.08 0.16 -0.05 -0.03 -0.01 -0.00 0.02 -0.00 0.01 0.03 0.01 0.01 -0.05 0.06 -0.04 -0.00 -0.15 0.04 -0.06 -0.02 0.17 -0.09 0.04 0.03 -0.03 -0.09 -0.17 -0.02 -0.05 -0.05 0.01 0.01 -0.03 0.03 0.00 0.14 -0.01 0.01 0.05 0.05 -0.03 -0.03 0.02 -0.01 -0.08 0.02 0.01 -0.02 0.05 0.03 0.08 0.03 -0.00 0.00 0.06 -0.12 -0.05 -0.02 -0.10 0.12 -0.05 -0.04 0.22 -0.10 0.06 0.04 -0.12 0.06 0.03 0.23 0.04 0.30 -0.20 0.31 -0.15 0.00 0.01 0.12 0.12 0.23 -0.15 0.03 0.01 0.16 0.03 0.09 0.34 0.04 -0.12 -0.27 0.01 0.02 -0.02 0.05 0.00 -0.00 0.03 -0.01 -0.01 0.01 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.03 -0.09 0.01 0.09 0.02 0.04 0.01 0.00 -0.03 0.00 -0.01 -0.03 0.00 -0.00 0.06 0.04 -0.05 -0.00 -0.13 0.02 -0.06 -0.02 0.16 0.11 -0.04 -0.06 0.03 0.09 0.16 -0.02 -0.05 -0.05 0.01 0.01 -0.03 -0.03 -0.01 -0.13 0.02 -0.01 -0.03 -0.06 0.03 0.03 0.00 0.00 0.09 -0.02 -0.01 0.02 -0.04 -0.02 -0.08 -0.04 0.00 -0.01 0.08 -0.10 0.01 -0.00 -0.06 0.11 -0.04 -0.01 0.23 0.15 -0.06 -0.08 0.12 -0.04 -0.06 0.23 0.03 0.31 -0.21 0.32 -0.15 -0.00 0.00 0.12 0.12 0.24 -0.15 0.03 0.00 0.17 -0.01 -0.12 -0.36 -0.06 0.11 0.24 0.02 -0.04 -0.02 -0.06 -0.02 -0.01 -0.04 -0.01 -0.01 -0.02 0.04 -0.02 -0.05 0.01 -0.01 0.03 -0.07 0.20 -0.00 0.03 -0.08 0.07 -0.05 -0.04 -0.04 0.02 -0.01 -0.05 -0.00 -0.00 -0.05 0.02 -0.01 0.04 -0.00 -0.00 0.07 0.05 -0.11 0.19 0.05 0.02 -0.13 -0.01 0.07 -0.08 -0.03 -0.07 -0.04 -0.04 0.01 0.04 -0.19 0.05 -0.03 0.05 -0.01 0.07 -0.11 0.06 -0.02 0.16 -0.03 -0.02 -0.02 0.03 0.19 -0.04 -0.00 -0.06 0.00 -0.01 0.06 0.01 0.01 -0.04 0.01 -0.05 0.05 0.14 -0.23 0.18 -0.11 -0.03 0.22 0.06 0.12 -0.00 -0.01 0.21 -0.18 0.25 -0.15 -0.05 -0.06 0.22 0.11 0.20 -0.12 -0.00 -0.03 0.20 0.15 -0.16 -0.17 -0.04 -0.00 0.09 -0.13 0.05 -0.18 -0.09 0.08 0.07 -0.05 -0.03 -0.01 0.01 -0.02 0.01 0.03 -0.01 0.00 0.04 0.01 0.17 -0.02 -0.03 -0.01 -0.04 0.03 0.03 0.01 -0.03 0.01 0.04 0.00 -0.00 0.02 0.02 -0.01 0.05 -0.00 -0.00 0.08 0.06 -0.09 -0.11 -0.02 -0.08 0.06 0.01 -0.02 -0.10 -0.03 -0.09 -0.05 -0.05 0.01 -0.02 0.09 -0.03 0.01 -0.04 0.01 -0.04 0.06 -0.03 0.01 -0.09 0.03 0.02 0.01 -0.01 -0.11 0.02 -0.01 0.03 0.00 0.01 0.10 0.02 0.08 -0.05 0.08 0.00 0.05 0.17 -0.26 -0.14 -0.17 -0.12 -0.08 0.01 0.11 0.01 -0.01 0.30 -0.24 0.34 -0.21 -0.06 -0.08 0.30 0.15 0.27 -0.17 0.00 -0.04 0.27 -0.07 0.05 0.06 0.02 0.02 -0.03 0.09 -0.03 0.08 0.07 -0.07 -0.04 0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.03 0.00 -0.01 0.08 0.20 -0.14 -0.01 -0.16 0.19 -0.02 0.04 0.03 0.00 -0.02 0.01 0.02 -0.00 -0.00 0.06 0.02 -0.01 0.03 0.02 0.01 0.03 -0.00 0.05 -0.07 -0.09 -0.13 -0.05 -0.02 0.01 -0.05 -0.01 -0.04 -0.03 -0.02 -0.00 -0.01 -0.11 0.06 -0.02 0.01 -0.07 -0.01 -0.10 0.04 -0.02 0.09 -0.12 0.01 0.01 0.00 0.12 0.00 0.05 0.02 -0.00 0.00 0.06 0.02 0.20 -0.06 0.22 0.16 -0.01 0.04 -0.11 -0.05 -0.15 -0.16 -0.02 -0.10 -0.06 -0.01 -0.00 0.14 -0.07 0.17 -0.11 -0.04 -0.04 0.16 0.08 0.14 -0.09 0.00 -0.02 0.14 0.06 0.13 0.38 -0.11 -0.05 -0.03 -0.14 0.26 0.34 0.04 -0.11 -0.07 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 0.03 -0.01 0.03 -0.05 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.02 0.00 0.02 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.06 -0.00 0.01 -0.00 0.05 0.09 0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.05 -0.09 0.00 0.02 0.00 0.01 -0.06 -0.09 -0.01 -0.01 0.01 -0.02 0.02 0.05 -0.02 0.00 -0.00 -0.01 0.01 -0.05 0.03 -0.07 -0.06 0.00 -0.03 0.06 0.07 0.01 0.01 0.07 -0.01 -0.02 0.00 -0.01 0.03 0.01 0.00 0.01 0.01 0.05 -0.05 -0.02 0.01 -0.00 -0.03 -0.01 0.02 -0.03 0.23 0.52 0.02 -0.00 -0.01 -0.02 0.30 0.70 -0.03 0.04 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.02 -0.00 -0.07 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.09 0.13 -0.03 -0.06 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.09 -0.07 0.02 0.06 -0.01 -0.05 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.17 -0.14 0.16 0.02 -0.16 -0.03 -0.20 0.25 -0.03 -0.02 0.00 -0.00 0.02 0.04 -0.05 -0.14 0.38 0.07 0.23 -0.10 0.05 0.37 -0.19 -0.03 0.29 -0.15 -0.24 -0.15 0.36 0.00 -0.02 -0.05 0.00 -0.00 0.00 -0.01 -0.03 -0.08 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.06 0.05 0.02 -0.06 0.04 -0.00 -0.01 -0.03 -0.02 -0.04 0.04 0.02 -0.01 -0.01 0.03 0.08 -0.08 -0.04 -0.06 -0.07 -0.02 0.05 0.06 0.01 0.13 -0.12 0.00 0.00 0.01 0.02 -0.00 0.02 0.02 0.03 0.00 -0.01 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.03 0.06 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 -0.03 -0.19 0.07 0.18 0.02 -0.02 0.00 0.11 -0.15 -0.43 -0.25 0.11 0.21 0.47 0.07 0.02 -0.10 -0.08 -0.14 0.11 0.03 0.02 -0.16 -0.09 -0.15 0.10 0.01 0.03 -0.16 0.00 -0.00 0.01 -0.03 0.04 0.10 0.01 0.02 0.04 0.07 -0.27 -0.15 -0.04 -0.01 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.02 0.00 0.04 0.02 -0.01 -0.01 0.02 0.01 0.03 0.03 -0.00 0.02 -0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -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 0.01 0.02 0.00 0.00 0.01 0.00 -0.02 -0.05 0.00 -0.00 -0.00 0.01 -0.14 -0.11 -0.00 0.01 0.02 -0.01 -0.02 -0.01 0.00 -0.00 -0.03 0.01 0.05 0.02 -0.00 0.01 0.01 -0.03 -0.11 -0.07 0.05 0.03 0.09 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.00 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.13 0.28 0.01 0.01 0.02 -0.05 0.72 0.53 -0.03 0.13 0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.05 -0.00 0.01 0.01 0.01 -0.07 -0.15 -0.00 -0.01 -0.02 -0.01 0.04 0.03 -0.00 0.03 0.06 0.00 0.01 0.00 -0.00 0.00 0.02 -0.01 -0.03 -0.01 0.00 -0.00 -0.01 0.02 0.07 0.05 -0.03 -0.03 -0.07 -0.01 -0.00 0.01 0.01 0.02 -0.01 -0.00 -0.00 0.02 0.01 0.02 -0.01 -0.00 -0.00 0.02 0.00 -0.02 -0.04 -0.04 0.38 0.85 -0.00 0.02 0.04 0.01 -0.21 -0.16 0.01 -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 0.03 0.02 -0.00 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.02 0.00 -0.00 0.00 0.01 -0.15 -0.11 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.00 0.00 0.00 0.01 -0.14 -0.11 -0.05 0.77 0.58 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.01 0.02 0.10 -0.15 -0.20 0.03 -0.06 0.32 -0.16 0.22 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.20 0.18 -0.18 0.00 -0.00 0.00 -0.32 -0.17 0.21 -0.00 0.00 0.02 -0.01 -0.04 -0.01 0.00 0.00 -0.01 -0.07 0.09 0.04 0.07 -0.03 -0.07 -0.01 0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.17 0.17 -0.40 -0.47 -0.08 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.08 0.15 0.18 -0.01 0.06 -0.04 -0.03 0.03 0.03 0.01 0.00 -0.01 0.01 0.00 0.00 0.14 -0.04 0.05 -0.08 -0.15 -0.19 -0.09 -0.01 -0.04 -0.06 -0.11 0.01 0.05 -0.01 0.01 -0.02 -0.06 0.02 0.04 0.07 -0.02 -0.01 -0.02 0.01 -0.02 -0.01 -0.00 -0.05 -0.06 0.02 -0.03 0.07 -0.03 -0.00 0.01 -0.03 0.04 -0.00 0.00 0.02 0.00 0.01 0.09 -0.07 -0.07 0.25 0.03 -0.30 -0.00 -0.11 0.31 -0.02 0.16 0.08 -0.15 -0.11 -0.19 0.20 0.03 -0.06 -0.33 -0.15 0.15 0.06 0.02 -0.24 -0.09 -0.17 0.10 0.05 0.09 -0.27 -0.01 -0.01 0.01 -0.09 -0.03 0.01 -0.06 0.05 -0.05 0.01 0.06 0.01 0.03 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.00 0.02 -0.02 -0.01 -0.01 0.01 -0.11 0.03 0.03 -0.01 -0.02 -0.03 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.05 0.01 0.00 -0.02 -0.02 0.01 0.02 0.01 -0.01 0.01 -0.01 0.02 0.02 -0.04 -0.11 0.04 0.04 -0.03 0.02 -0.01 0.12 0.00 -0.01 0.02 -0.03 -0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.02 0.05 -0.01 0.06 0.04 -0.01 -0.01 -0.04 0.08 -0.06 -0.05 0.07 -0.05 -0.05 -0.02 -0.02 0.02 -0.09 -0.03 0.04 0.02 0.05 -0.09 -0.03 -0.01 0.01 -0.02 -0.00 -0.03 -0.02 0.29 0.64 0.04 0.07 0.06 0.07 -0.30 -0.53 -0.01 -0.01 0.01 -0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.00 -0.11 -0.11 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.04 0.03 0.07 0.07 -0.07 -0.08 0.08 0.14 0.00 0.00 0.03 -0.00 0.00 0.01 0.04 0.05 -0.08 -0.11 -0.04 0.07 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.33 0.22 -0.35 0.08 -0.12 -0.02 -0.07 -0.11 0.33 0.01 0.04 0.04 -0.01 -0.00 -0.01 0.25 0.14 -0.16 0.09 0.11 -0.11 -0.11 -0.33 0.35 0.10 -0.10 0.05 0.15 0.06 -0.05 -0.00 0.04 0.11 0.01 0.01 0.01 0.00 -0.04 -0.08 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 -0.10 -0.03 -0.04 0.06 -0.01 -0.03 0.03 0.00 -0.00 -0.05 0.06 0.01 0.01 -0.01 0.22 -0.02 -0.02 0.02 0.04 0.07 -0.00 -0.04 -0.05 -0.04 0.03 -0.00 0.12 0.01 0.06 0.03 0.03 -0.01 -0.02 -0.03 0.02 -0.01 0.05 -0.02 -0.02 -0.07 -0.09 -0.08 -0.10 0.03 -0.05 0.15 0.02 -0.01 0.02 -0.03 0.06 -0.01 0.00 0.03 0.00 0.01 -0.07 -0.00 -0.05 -0.02 -0.17 -0.07 0.03 0.02 -0.01 -0.16 0.06 0.04 -0.07 0.08 0.12 -0.02 0.01 -0.01 0.17 0.05 -0.06 -0.03 -0.04 0.11 0.04 0.04 -0.02 -0.00 -0.03 0.09 -0.03 0.22 0.59 -0.09 -0.07 0.11 -0.06 -0.08 -0.47 0.01 0.03 -0.02 -0.01 0.03 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.02 0.01 -0.04 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.03 0.02 0.02 0.05 0.07 -0.10 0.06 -0.06 0.14 -0.00 -0.02 -0.00 0.02 0.00 -0.00 -0.05 0.02 -0.05 0.05 -0.02 0.04 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.03 0.04 -0.22 -0.37 -0.32 0.41 -0.04 0.09 -0.27 0.02 0.02 0.00 -0.03 -0.02 -0.03 -0.22 -0.05 0.05 -0.29 -0.07 0.05 0.06 0.21 -0.29 -0.21 -0.08 0.13 -0.20 -0.12 0.07 0.00 -0.03 -0.02 -0.01 -0.02 0.00 0.01 0.03 0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.01 0.01 0.11 0.05 -0.01 0.04 -0.09 -0.05 -0.25 0.32 -0.00 0.06 -0.08 -0.07 -0.06 0.12 0.01 0.04 -0.09 -0.05 -0.14 -0.04 0.09 0.02 -0.06 -0.05 -0.02 -0.02 0.04 0.04 -0.06 -0.03 -0.05 0.05 0.01 -0.05 0.03 0.02 0.06 -0.01 0.04 0.05 -0.02 0.00 -0.05 0.02 -0.07 0.12 -0.15 -0.04 0.00 -0.00 0.10 0.00 0.01 0.02 0.04 0.00 -0.04 -0.26 -0.07 -0.03 -0.15 0.05 -0.11 -0.08 -0.02 0.41 -0.11 0.01 0.07 0.06 -0.08 0.05 0.06 -0.07 -0.03 -0.05 0.07 -0.03 -0.04 0.05 -0.03 -0.05 0.07 0.01 0.03 -0.11 0.03 0.06 -0.03 -0.05 -0.06 0.06 -0.20 0.14 -0.23 -0.16 0.21 -0.29 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.06 -0.03 -0.15 -0.17 -0.02 0.00 -0.03 -0.01 -0.11 0.15 -0.00 0.03 -0.04 0.01 -0.08 -0.01 0.02 -0.05 0.11 0.08 0.25 0.10 0.04 0.01 0.10 0.01 0.01 0.03 -0.13 -0.12 0.14 0.06 0.12 -0.14 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.02 -0.00 -0.05 0.09 -0.11 0.01 -0.00 0.00 0.06 -0.01 0.02 0.09 -0.02 0.11 -0.01 0.15 0.15 0.05 0.27 -0.06 0.05 0.16 0.14 0.05 -0.02 -0.05 -0.19 -0.15 0.20 -0.25 -0.17 0.20 0.06 0.09 -0.15 0.08 0.10 -0.14 0.11 0.14 -0.22 0.01 0.02 0.08 0.02 -0.02 0.02 -0.01 0.00 -0.03 -0.13 0.10 -0.17 -0.06 0.09 -0.12 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.03 0.02 -0.03 0.02 0.04 0.02 0.04 0.01 -0.04 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.12 -0.08 0.13 0.07 0.08 -0.01 -0.02 -0.06 -0.03 0.00 0.05 -0.08 0.01 -0.01 -0.03 -0.06 -0.08 0.07 -0.02 0.07 -0.06 -0.02 0.20 -0.08 -0.05 -0.09 0.05 0.00 -0.07 0.03 0.01 0.07 -0.03 0.02 -0.06 0.08 0.07 -0.02 0.01 -0.02 0.02 -0.02 0.29 0.18 0.01 -0.03 -0.28 -0.07 -0.00 -0.09 0.06 -0.25 -0.14 -0.07 0.27 -0.02 0.11 -0.02 -0.07 0.11 -0.21 -0.05 0.10 -0.01 -0.10 0.05 0.11 0.02 -0.07 0.16 0.15 -0.20 0.09 -0.23 0.03 0.23 -0.23 0.11 0.14 0.13 -0.04 0.05 -0.07 0.10 -0.03 0.03 -0.02 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.03 0.03 0.02 0.01 -0.04 -0.01 -0.00 -0.02 0.00 0.00 -0.02 0.03 -0.00 0.01 -0.01 -0.11 0.08 -0.03 -0.09 -0.09 -0.02 0.02 0.05 0.02 0.04 -0.04 0.04 -0.00 0.04 -0.03 0.08 0.08 -0.06 0.01 -0.08 0.07 -0.03 0.19 -0.08 -0.07 -0.13 0.06 -0.01 -0.07 0.03 0.03 0.05 -0.02 -0.02 0.04 -0.06 0.09 -0.01 0.01 0.01 -0.01 0.01 -0.30 -0.20 0.14 0.05 0.35 0.06 -0.02 0.01 -0.06 0.25 0.02 -0.01 -0.03 -0.05 -0.12 0.07 0.08 -0.14 0.24 0.07 -0.11 0.01 0.08 -0.03 -0.09 -0.01 0.07 -0.14 -0.14 0.20 0.03 -0.22 0.08 0.17 -0.20 0.10 0.27 0.14 -0.04 -0.10 0.05 -0.10 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.08 0.02 0.02 -0.03 0.09 -0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.20 -0.10 0.06 0.11 0.03 -0.03 -0.09 -0.05 0.03 -0.09 0.05 -0.02 0.03 -0.02 -0.03 -0.08 0.00 -0.01 0.07 -0.01 -0.01 0.02 -0.01 -0.03 -0.04 0.02 -0.01 -0.01 0.00 0.03 -0.02 0.01 -0.03 0.07 -0.09 0.03 0.01 -0.00 0.02 -0.02 0.02 0.33 0.26 -0.24 0.07 0.09 -0.09 -0.02 -0.17 0.05 0.42 0.05 -0.02 -0.21 -0.03 -0.18 0.11 -0.02 0.11 -0.31 -0.01 0.06 -0.00 -0.13 -0.01 0.02 -0.12 0.05 0.12 0.13 -0.24 -0.04 -0.03 0.01 -0.04 0.01 -0.01 0.12 0.01 0.00 -0.11 0.08 -0.13 0.02 -0.03 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.00 -0.01 0.02 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 0.03 0.02 0.02 0.00 -0.03 -0.09 0.02 -0.03 0.02 -0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.02 0.12 -0.04 -0.01 -0.08 -0.04 0.03 -0.01 -0.08 -0.04 0.01 -0.00 0.07 -0.03 0.03 -0.10 0.05 -0.00 0.00 -0.00 0.21 -0.00 0.01 0.00 -0.00 0.00 -0.10 -0.06 -0.27 -0.08 -0.06 0.10 -0.01 -0.00 -0.09 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.17 -0.06 -0.04 0.30 -0.09 0.08 -0.05 -0.04 0.24 0.20 0.22 -0.23 0.11 0.04 0.10 -0.35 0.14 -0.08 -0.32 0.31 -0.16 -0.10 -0.16 0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.06 0.01 -0.00 0.02 0.10 -0.03 0.04 -0.03 -0.01 0.02 -0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.14 0.05 0.01 0.09 -0.04 0.04 -0.02 -0.06 -0.02 0.00 0.01 0.07 -0.03 0.01 -0.08 0.03 0.00 -0.02 0.02 0.17 -0.01 0.01 -0.00 0.01 -0.01 0.10 0.05 0.34 0.09 0.02 -0.13 0.01 0.01 0.11 -0.13 0.03 0.04 0.05 0.00 0.03 0.18 0.06 0.05 -0.33 0.10 -0.09 0.06 0.05 -0.28 -0.23 -0.25 0.26 -0.13 -0.05 -0.10 -0.23 0.10 -0.04 -0.23 0.25 -0.12 -0.17 -0.15 0.06 -0.01 -0.02 0.02 -0.02 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 0.00 -0.04 -0.01 0.01 0.02 -0.00 0.00 -0.08 0.09 -0.13 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.07 0.05 -0.06 0.01 -0.00 0.00 -0.06 -0.12 0.16 0.01 0.00 0.04 -0.00 -0.04 -0.01 0.00 0.01 0.01 0.02 -0.04 -0.03 0.05 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.04 -0.02 0.01 0.69 -0.06 0.15 0.20 -0.35 0.48 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.02 0.02 0.01 -0.02 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.05 0.02 0.05 -0.02 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.08 0.03 -0.02 0.01 -0.02 -0.01 -0.00 0.01 0.01 0.07 -0.07 0.04 -0.06 0.01 -0.00 -0.07 -0.07 0.03 0.05 0.02 -0.00 0.01 -0.01 0.02 -0.03 0.03 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.07 -0.01 0.03 0.02 -0.01 -0.03 -0.03 -0.07 0.02 0.01 0.12 -0.06 -0.05 0.07 0.01 0.02 -0.01 0.03 -0.02 -0.00 -0.03 -0.01 0.00 -0.03 0.02 0.02 0.02 -0.04 -0.52 0.33 -0.18 -0.22 0.03 -0.03 0.62 0.22 -0.07 0.06 -0.02 0.04 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.05 -0.02 0.04 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.05 0.16 -0.06 0.02 -0.12 0.02 -0.03 0.00 0.02 0.02 -0.01 0.01 -0.00 -0.10 0.12 0.01 0.05 -0.06 -0.02 0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.20 -0.04 -0.08 0.18 -0.22 -0.31 0.07 0.22 0.34 0.07 -0.04 -0.02 -0.04 0.04 0.02 -0.44 -0.02 -0.12 -0.02 -0.14 0.09 0.03 0.22 -0.07 -0.11 0.15 -0.06 -0.18 -0.16 0.23 -0.12 0.07 -0.03 0.01 -0.02 0.01 0.20 0.07 -0.02 -0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.05 -0.03 -0.01 -0.05 -0.07 0.08 0.05 -0.07 -0.02 -0.02 0.03 -0.03 0.01 -0.02 -0.02 0.26 0.20 0.07 -0.05 0.04 -0.04 0.02 -0.02 -0.02 -0.09 -0.05 0.11 -0.02 -0.04 -0.04 0.05 0.00 0.02 -0.02 -0.01 0.02 -0.02 0.01 0.06 -0.01 0.02 -0.04 0.00 -0.00 -0.06 0.01 -0.01 0.03 -0.04 0.06 -0.00 0.01 -0.00 -0.02 -0.01 0.01 0.04 -0.06 -0.05 0.16 0.26 -0.13 -0.05 -0.13 0.05 -0.13 0.12 0.04 0.25 -0.23 -0.20 -0.14 0.01 -0.06 -0.02 -0.07 0.04 0.02 0.09 -0.02 -0.05 0.06 -0.02 -0.07 -0.07 0.10 0.26 -0.18 0.01 -0.21 0.12 -0.07 -0.47 -0.14 0.04 0.06 -0.05 0.08 -0.02 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.02 0.01 0.01 -0.00 -0.09 -0.09 0.09 0.02 0.04 -0.05 0.04 -0.01 0.02 -0.14 -0.02 0.09 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.05 0.04 -0.03 0.19 -0.05 0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 0.04 -0.00 0.01 0.04 0.00 0.00 -0.07 -0.01 0.00 -0.06 0.04 -0.02 -0.04 0.05 -0.08 0.02 -0.00 0.00 0.03 0.01 -0.01 -0.03 -0.01 0.21 -0.05 -0.21 -0.03 0.02 0.08 0.03 0.45 -0.35 -0.26 -0.09 0.14 0.15 0.04 0.00 0.01 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.05 0.07 -0.05 -0.28 0.13 -0.08 -0.40 -0.08 0.01 -0.15 0.08 -0.12 0.06 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.03 -0.04 -0.02 -0.01 -0.05 0.01 -0.05 0.08 -0.03 0.03 -0.03 0.06 0.04 -0.05 0.16 0.07 0.23 -0.00 -0.01 0.01 -0.01 0.04 -0.02 -0.01 -0.02 -0.09 -0.15 0.00 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.04 -0.00 0.00 -0.04 0.02 -0.00 0.06 0.02 -0.00 0.05 -0.03 0.02 -0.04 0.01 -0.02 -0.01 -0.00 0.00 0.02 -0.02 0.02 -0.12 -0.09 0.17 0.01 -0.21 -0.09 -0.00 0.02 0.02 0.20 -0.17 -0.19 -0.14 0.09 0.18 0.03 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.04 0.01 -0.05 0.27 -0.13 0.07 0.33 0.07 -0.02 -0.45 0.09 -0.16 0.21 -0.17 0.23 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.01 -0.00 -0.02 -0.15 -0.00 0.01 0.07 0.01 -0.02 -0.04 -0.08 0.10 0.06 0.04 0.09 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.08 -0.02 -0.02 -0.06 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.01 -0.00 0.02 -0.01 0.01 0.00 0.04 -0.06 -0.00 -0.00 -0.00 0.00 0.03 -0.04 -0.01 -0.02 0.04 0.03 0.04 -0.02 -0.03 -0.07 -0.00 0.11 -0.05 -0.04 0.08 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.11 -0.05 0.03 0.11 0.02 -0.00 0.69 -0.09 0.20 -0.30 0.28 -0.40 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.05 0.04 -0.03 -0.02 -0.02 0.02 -0.01 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.06 0.00 0.05 -0.00 0.00 0.03 -0.04 0.03 0.01 0.02 -0.01 0.00 -0.02 0.02 -0.04 0.04 0.01 0.02 -0.03 -0.02 -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 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 0.29 0.11 0.07 0.09 0.61 0.11 -0.17 -0.58 -0.09 -0.01 -0.03 -0.02 -0.01 0.05 0.06 -0.02 0.06 -0.12 -0.09 -0.09 0.08 0.01 0.08 0.01 -0.03 0.08 -0.05 -0.05 -0.06 0.10 -0.08 0.06 -0.02 0.04 -0.02 0.01 0.01 0.01 -0.00 -0.09 0.02 -0.03 0.07 -0.04 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.05 -0.06 0.03 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.13 -0.03 0.01 0.05 -0.01 0.01 0.04 -0.00 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.01 0.04 0.07 -0.03 -0.01 -0.00 0.00 -0.01 -0.01 -0.06 0.00 0.01 -0.00 0.01 0.05 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.02 0.02 0.03 0.02 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.48 0.38 -0.19 0.55 -0.36 0.19 -0.24 -0.07 0.02 -0.00 -0.00 0.00 -0.04 0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.08 -0.00 0.01 0.12 0.00 0.01 -0.02 0.04 -0.05 0.01 0.00 -0.00 -0.03 0.04 -0.02 0.00 0.01 0.00 -0.04 -0.01 0.00 -0.00 0.00 -0.00 0.02 0.03 0.03 -0.00 -0.05 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.10 -0.04 0.05 0.09 0.07 0.33 -0.05 -0.13 0.02 0.01 0.03 0.02 0.07 -0.03 -0.03 -0.20 0.07 0.06 0.32 0.17 -0.23 -0.31 -0.21 0.22 -0.02 0.08 0.08 0.04 0.15 -0.13 0.00 -0.06 0.16 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.10 0.01 -0.03 -0.40 0.18 -0.29 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.01 0.04 -0.02 0.03 0.11 0.01 -0.00 -0.00 0.04 -0.05 -0.00 -0.02 0.02 0.05 -0.04 0.01 -0.00 -0.01 0.00 -0.03 0.01 -0.01 -0.01 -0.03 0.01 -0.02 -0.02 -0.03 0.00 0.06 0.04 0.03 0.01 -0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.00 0.01 -0.01 -0.03 0.01 -0.09 -0.04 0.05 -0.07 -0.08 -0.23 0.06 0.18 -0.01 -0.04 -0.13 -0.02 0.05 -0.06 -0.05 -0.12 0.06 0.06 -0.39 -0.20 0.26 0.34 0.22 -0.24 0.02 -0.09 -0.08 -0.05 -0.16 0.14 -0.00 0.07 -0.17 0.01 -0.01 0.00 -0.04 0.03 -0.02 0.02 0.01 -0.00 -0.13 0.01 -0.03 -0.35 0.16 -0.25 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.00 0.02 -0.00 -0.02 -0.02 0.02 0.03 0.01 -0.01 0.02 0.01 -0.02 0.01 -0.08 -0.00 0.05 0.02 -0.05 -0.02 0.00 0.02 0.01 0.03 -0.01 0.05 0.35 -0.15 0.02 -0.00 -0.01 -0.02 0.03 0.01 -0.16 -0.12 0.05 0.13 -0.16 0.08 0.15 -0.15 0.08 -0.20 -0.11 0.04 -0.02 0.00 -0.00 0.02 0.23 -0.10 -0.01 -0.01 0.02 -0.02 -0.05 0.39 0.02 0.08 0.02 -0.06 -0.18 0.05 -0.06 -0.03 -0.00 0.04 0.03 0.04 -0.28 -0.13 0.14 0.06 0.06 -0.05 -0.01 -0.06 0.02 0.02 -0.07 0.04 0.03 0.04 -0.05 0.21 -0.22 0.11 -0.23 0.11 -0.06 0.18 0.03 -0.00 -0.07 0.01 -0.02 -0.07 0.03 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.01 0.00 -0.00 -0.01 0.02 0.02 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.01 0.02 -0.03 0.08 0.05 -0.10 -0.05 -0.01 0.04 -0.01 -0.01 0.01 -0.01 -0.04 0.02 0.08 0.00 -0.01 -0.05 0.03 -0.01 0.02 0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.02 -0.01 0.02 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.01 -0.25 -0.16 0.69 0.05 0.16 0.00 -0.02 0.01 0.13 0.02 0.03 0.02 -0.08 0.02 0.01 -0.38 -0.20 0.20 -0.19 -0.04 0.08 -0.04 -0.13 0.10 0.09 -0.08 0.00 0.08 0.07 -0.01 -0.03 0.03 -0.01 0.04 -0.02 0.01 -0.04 -0.01 0.00 0.04 -0.00 0.01 0.05 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.15 -0.04 0.03 0.03 0.04 -0.05 0.18 0.07 -0.08 -0.01 0.03 -0.04 0.01 0.02 0.01 -0.02 -0.01 0.00 0.09 0.01 -0.01 -0.00 -0.01 0.01 0.05 0.01 -0.02 -0.02 -0.00 -0.02 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.16 -0.05 0.06 0.00 -0.00 0.00 0.02 -0.07 0.09 -0.21 -0.08 -0.06 0.03 0.08 -0.01 0.04 0.15 0.03 -0.42 0.19 0.19 0.52 -0.20 -0.15 -0.02 -0.03 0.04 -0.27 -0.12 0.13 -0.02 -0.04 0.07 0.05 -0.02 -0.03 0.03 0.01 0.06 -0.02 0.01 -0.00 0.04 -0.03 0.02 -0.04 -0.02 0.01 -0.11 -0.08 0.10 -0.15 0.07 -0.11 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.03 0.01 -0.01 0.01 0.03 -0.01 -0.03 0.01 -0.08 -0.01 -0.05 0.03 0.03 -0.02 -0.01 -0.01 -0.01 0.00 -0.08 -0.01 0.05 0.02 -0.00 0.03 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.45 0.20 0.43 0.03 0.08 0.03 0.08 0.35 -0.03 -0.10 0.10 0.06 -0.00 0.00 0.03 0.06 0.06 -0.12 0.46 0.23 -0.21 0.03 0.09 -0.12 -0.04 0.07 0.01 -0.01 0.00 -0.12 0.01 -0.01 0.00 0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.02 0.02 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.04 0.00 -0.03 0.04 0.03 -0.00 0.01 -0.04 -0.01 0.01 0.00 -0.03 0.04 -0.01 0.03 0.04 -0.04 -0.12 0.03 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.03 -0.01 0.00 -0.03 -0.00 -0.00 0.05 0.02 -0.03 -0.00 -0.01 0.00 -0.03 0.02 -0.03 -0.05 0.03 -0.22 0.20 0.51 -0.02 0.17 0.69 -0.08 -0.08 -0.00 -0.00 0.02 0.01 0.05 0.03 0.00 0.03 -0.16 -0.09 0.09 -0.01 -0.01 0.03 0.03 -0.00 -0.02 0.03 0.01 0.03 0.00 0.01 -0.01 -0.06 0.06 -0.03 0.09 0.04 -0.02 -0.09 0.06 -0.08 0.03 -0.04 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.02 0.05 0.07 -0.10 -0.11 0.01 -0.02 0.07 0.02 -0.02 0.01 -0.03 0.02 -0.01 0.01 0.01 -0.01 -0.04 0.01 -0.06 0.01 0.05 0.01 -0.03 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.01 0.04 0.02 -0.01 0.06 0.00 0.00 -0.06 0.01 -0.01 -0.12 -0.05 0.05 -0.00 -0.05 0.02 0.10 -0.05 0.07 0.01 0.02 -0.07 0.07 0.16 -0.01 0.04 0.19 -0.04 0.58 -0.25 -0.21 -0.20 0.06 -0.02 -0.00 -0.00 0.01 -0.04 -0.02 0.02 -0.00 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 0.02 -0.00 0.05 -0.02 -0.12 0.14 -0.07 0.21 0.11 -0.04 0.33 -0.15 0.22 -0.11 0.13 -0.18 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.03 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.06 -0.01 -0.01 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.10 0.09 0.07 -0.02 0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 0.03 -0.01 0.01 -0.03 -0.01 0.00 -0.04 0.00 -0.00 0.04 -0.01 0.01 0.01 0.00 -0.00 0.00 0.03 -0.01 -0.02 0.01 -0.01 -0.08 -0.03 0.06 0.03 0.07 -0.00 0.00 0.03 -0.00 0.26 -0.42 -0.19 0.51 -0.29 -0.47 0.08 0.03 -0.04 0.04 0.03 -0.03 0.00 0.08 -0.12 0.05 0.12 -0.05 0.06 0.02 -0.12 0.01 -0.04 0.02 0.08 -0.09 0.04 -0.10 -0.06 0.02 -0.02 0.01 -0.02 0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 -0.04 -0.02 -0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 0.01 0.05 0.08 -0.10 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.20 0.10 0.04 -0.01 -0.01 0.01 0.02 0.09 -0.04 0.07 -0.09 -0.04 0.09 -0.05 -0.09 -0.06 -0.03 0.01 0.03 0.01 0.00 0.02 -0.30 0.44 -0.27 -0.42 0.21 -0.28 -0.10 0.44 0.01 -0.03 0.01 0.05 -0.06 0.03 -0.08 -0.05 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.03 0.03 -0.03 -0.05 0.01 -0.01 0.02 0.00 -0.00 -0.01 -0.05 0.04 -0.03 -0.01 0.04 -0.00 -0.03 0.00 0.02 -0.02 -0.02 -0.02 0.09 -0.04 0.04 0.03 -0.03 -0.03 -0.02 0.03 0.13 -0.04 0.03 -0.09 -0.04 0.01 -0.13 -0.02 0.00 0.12 -0.03 0.02 -0.04 -0.01 0.01 0.00 0.13 -0.06 0.05 -0.02 0.03 0.12 0.07 -0.13 0.05 0.11 -0.01 0.04 0.16 -0.05 0.12 0.06 -0.02 -0.32 0.17 0.23 -0.13 -0.06 0.08 -0.13 -0.07 0.07 -0.02 0.08 -0.10 0.12 0.08 -0.06 0.13 0.05 -0.09 0.01 -0.13 0.06 0.21 -0.28 0.14 -0.45 -0.26 0.09 0.13 -0.04 0.07 -0.04 0.05 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.02 0.00 -0.12 -0.08 0.02 0.03 0.02 -0.02 -0.02 0.01 0.01 0.00 -0.02 0.01 0.11 0.07 -0.04 -0.05 -0.02 0.03 -0.03 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.01 -0.01 0.61 0.27 0.03 -0.07 -0.14 0.03 0.01 0.01 -0.06 0.01 -0.06 -0.02 0.15 -0.08 -0.11 -0.48 -0.19 0.17 -0.16 -0.07 0.09 -0.04 0.09 -0.08 0.16 0.01 -0.04 0.20 0.08 -0.04 0.01 0.02 -0.01 -0.03 0.05 -0.02 0.08 0.05 -0.02 -0.03 0.01 -0.02 0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 -0.05 0.05 -0.03 0.02 -0.02 -0.01 -0.01 0.02 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 -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 -0.04 0.04 -0.05 -0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.02 0.29 0.54 0.02 0.53 -0.15 0.51 -0.01 -0.00 -0.03 -0.01 0.03 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.14 0.00 0.00 -0.04 0.05 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 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 -0.02 0.04 -0.05 0.02 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 0.03 0.05 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 0.01 0.00 0.03 -0.01 0.00 0.18 0.07 0.57 0.26 -0.52 0.13 0.01 -0.20 0.11 -0.15 0.26 -0.06 -0.24 -0.08 -0.26 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 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 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.02 -0.00 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.03 -0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.02 0.06 0.01 0.17 0.10 -0.10 -0.02 -0.06 0.57 0.36 -0.41 -0.14 0.14 0.50 0.17 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 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 -0.16 0.08 -0.13 0.10 -0.04 0.06 0.05 0.02 -0.02 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.07 -0.07 0.10 0.01 0.00 0.00 -0.10 0.04 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.01 0.67 0.27 -0.08 0.15 -0.02 0.40 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.04 0.08 -0.10 0.04 0.01 0.02 0.01 -0.06 0.06 -0.04 0.02 0.05 -0.03 0.02 0.05 0.01 -0.00 -0.23 -0.02 0.02 0.12 -0.16 0.23 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -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 0.16 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.11 0.05 -0.10 0.10 -0.05 -0.11 0.13 -0.06 -0.08 -0.07 0.03 -0.01 0.01 -0.01 0.12 -0.05 0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.00 0.01 -0.07 -0.02 0.01 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.02 0.46 -0.29 0.15 0.47 -0.27 0.15 0.46 0.11 -0.03 0.02 0.00 -0.00 -0.02 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.02 -0.04 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 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.03 -0.01 -0.03 -0.02 -0.02 -0.03 0.04 0.02 -0.00 0.01 -0.00 0.02 0.18 0.10 0.26 0.21 -0.26 0.03 -0.01 0.08 -0.37 0.45 -0.40 0.04 0.19 0.06 0.47 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.01 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.52 0.22 0.39 0.27 0.03 0.67 0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.01 -0.03 0.02 -0.03 0.01 0.02 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 0.00 -0.01 -0.09 0.05 -0.08 -0.17 0.02 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.27 -0.03 0.06 -0.00 0.00 -0.00 0.20 -0.10 0.15 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.11 0.06 -0.02 0.17 -0.05 0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.52 0.13 -0.22 -0.30 0.32 -0.45 -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 0.04 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.32 0.14 -0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.16 -0.06 -0.03 0.21 -0.10 -0.01 -0.19 0.09 -0.24 -0.25 0.10 0.00 0.00 -0.00 0.12 0.38 -0.17 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.02 -0.03 -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 0.35 -0.03 0.03 -0.19 -0.09 0.03 0.47 -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 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.22 0.07 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.27 0.01 0.01 0.34 -0.16 0.09 -0.28 0.15 -0.08 -0.30 0.00 -0.02 0.00 -0.00 0.00 0.14 -0.08 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -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 -0.32 0.31 -0.15 0.28 -0.24 0.12 0.25 0.22 -0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -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 0.00 -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 -0.04 0.09 0.01 -0.06 -0.09 -0.19 0.53 0.02 0.04 -0.10 -0.16 -0.37 -0.26 0.65 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.05 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.01 -0.04 0.08 -0.03 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.21 -0.52 -0.04 0.19 0.31 0.69 0.04 0.00 0.00 -0.03 -0.06 -0.14 -0.07 0.19 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 0.01 -0.02 -0.00 -0.06 0.01 0.04 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 -0.11 0.23 0.02 -0.18 0.04 -0.21 0.83 -0.25 -0.27 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.05 -0.11 -0.01 -0.00 -0.00 0.01 0.01 0.03 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 0.02 -0.05 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.05 0.03 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.28 0.60 0.04 0.06 -0.02 0.08 -0.20 0.06 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.21 -0.50 -0.03 -0.10 -0.14 -0.33 -0.11 -0.01 -0.01 0.04 0.05 0.13 -0.05 0.13 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 0.03 -0.05 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.03 -0.02 0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.29 0.61 0.04 0.04 -0.01 0.04 -0.12 0.03 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.18 0.41 0.02 0.09 0.12 0.30 0.26 0.02 0.02 -0.06 -0.08 -0.21 0.10 -0.26 -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 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.04 0.01 -0.07 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.07 -0.15 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.15 -0.35 -0.02 -0.05 -0.06 -0.16 0.69 0.04 0.05 -0.03 -0.01 -0.05 0.19 -0.52 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.04 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.13 0.01 0.05 0.07 0.16 0.39 0.01 0.02 0.20 0.31 0.76 -0.10 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 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.03 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.19 -0.21 0.67 0.26 0.61 -0.14 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.02 -0.06 -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 0.02 -0.03 -0.00 0.58 -0.15 0.74 0.26 -0.07 -0.10 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.07 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.18 0.19 -0.62 0.28 0.66 -0.14 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 0.00 0.00 -0.00 0.03 -0.06 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 -0.30 -0.36 0.15 -0.02 -0.03 0.01 -0.31 0.73 -0.35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.06 0.03 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.05 -0.02 0.62 0.72 -0.29 -0.03 0.06 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.05 0.02 0.00 0.01 -0.00 0.02 -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 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.54 0.63 -0.25 -0.06 -0.07 0.03 -0.18 0.41 -0.19 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 -0.03 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 0.02 -0.03 0.81 0.37 -0.43 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.05 -0.07 -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 -0.01 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 -0.37 -0.57 0.73 0.03 0.01 -0.01 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 0.99989 0.01468 0.00214 -0.01473 0.99951 0.02755 -0.00173 -0.02758 0.99962 asymmetric 1 0.02503 0.00728 0.00655 0.52147 0.15178 0.13641 730514.3 42.90 59.03 73.71 81.97 111.75 130.48 160.27 177.90 212.32 243.05 250.54 261.87 305.07 349.91 390.88 405.19 434.90 471.38 540.69 553.81 576.11 590.04 651.79 663.38 730.26 777.71 827.70 921.65 965.46 973.62 992.05 1022.44 1066.83 1076.35 1137.32 1140.60 1186.65 1210.98 1217.25 1270.48 1271.95 1272.09 1306.12 1325.04 1359.31 1413.11 1416.80 1425.20 1452.51 1472.68 1486.29 1538.69 1540.81 1551.18 1601.15 1604.77 1622.16 1671.77 1683.53 1726.20 1731.29 1764.94 1779.75 1804.55 1843.69 1854.20 1858.84 1880.06 1887.89 1920.66 1943.37 1981.30 2005.71 2012.81 2017.36 2022.77 2025.82 2098.22 2111.94 2130.91 2133.42 2141.28 2143.45 2164.04 2212.93 2288.77 2326.50 4348.79 4356.88 4373.01 4398.87 4420.22 4439.25 4463.09 4485.87 4510.37 4567.65 4612.52 4622.99 4632.42 4690.86 4714.44 0.278238 0.297098 0.298042 0.229422 -1777.660298 -1777.641439 -1777.640495 -1777.709115 186.432 71.283 144.423 0.000 0.000 0.000 0.889 2.981 43.250 0.889 2.981 34.653 184.654 65.322 66.520 1 0.594 1.984 5.842 2 0.594 1.981 5.209 3 0.595 1.977 4.769 4 0.596 1.975 4.560 5 0.599 1.964 3.949 6 0.602 1.956 3.645 7 0.607 1.940 3.244 8 0.610 1.929 3.043 9 0.617 1.905 2.703 10 0.625 1.881 2.447 11 0.627 1.874 2.390 12 0.630 1.864 2.308 13 0.643 1.823 2.026 14 0.659 1.774 1.779 15 0.675 1.725 1.586 16 0.681 1.708 1.524 17 0.694 1.669 1.404 18 0.711 1.620 1.272 19 0.747 1.522 1.056 20 0.754 1.502 1.020 21 0.766 1.469 0.961 22 0.774 1.448 0.926 23 0.812 1.354 0.787 24 0.819 1.336 0.763 25 0.863 1.233 0.639 26 0.896 1.160 0.564 27 0.932 1.085 0.494 0.284429e+23 22.453974 51.702186 0.146472e+08 7.165755 16.499760 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.835287e+07 6.921836 15.938116 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9385365 8.014E-9 9.752E-6 0.2782382 0.2970977 -1777.6414387 -1777.6404946 -1777.7091147 3.0199551,-6.9993318,3.9793767,13.1777849,4.8720811,-0.4139506 C01 [X(C14H15Cl2N3O2)] -0.0472615 -1.6907684 -0.4684423 -0.085846 0.0351352 0.0030494 0.0523077 -0.2163384 -0.257887 0.0526589 -0.2634683 -1.0384607 -0.7223327 0.5200249 0.1844237 0.5248146 -0.5242229 -0.166024 0.1638886 -0.1504164 -0.2027352 -1.7346798 -0.0759641 -0.3041659 -0.1925029 -0.7461145 -0.0232462 -0.2445764 0.0797414 -0.8627852 -1.3228675 -0.2186001 0.0824436 -0.2549464 -0.9629464 0.0793903 0.0786414 -0.0188199 -0.8785459 -0.6557594 0.3842162 0.1610342 0.3729381 -0.5053708 -0.1646511 0.017944 -0.1100825 -0.0181051 -0.3047884 -0.0783243 0.1677803 -0.1327587 -0.1558843 0.036541 0.3813167 -0.2310273 -0.6388011 -0.7463543 0.3230451 0.064212 0.2647463 -0.739988 0.0250928 -0.0074971 0.1523838 -0.694478 1.7923277 -0.144584 0.0708884 -0.1477685 1.0966597 -0.1082322 0.1238145 -0.1320114 1.1588137 1.1655611 0.1255777 0.0874321 0.2772008 0.4488817 0.1900481 -0.1351015 0.0401223 0.303851 0.6002704 0.2083063 0.0280074 0.2327644 0.6273949 0.0720159 0.2029221 0.1824171 0.3212797 0.384573 -0.3042058 -0.0730228 -0.3194419 0.4699162 0.0748072 -0.0808145 0.0971618 0.1700957 -0.272311 -0.0203687 -0.0160493 0.1172212 -0.2591312 -0.085876 -0.0597556 -0.025279 -0.4007339 0.0020774 0.067852 0.0123612 0.098573 0.1033854 -0.0195886 0.027026 -0.0099364 0.1340087 0.0617008 0.0363917 -0.0165972 0.0314606 0.0826099 0.0659409 0.0106252 0.0741986 0.0569302 0.1832087 -0.1798673 -0.1246003 -0.1219532 0.1939928 0.4372877 0.0722906 0.3322826 1.4134779 -0.0607972 -0.0662709 0.0018964 -0.064579 -0.0581086 0.0408428 -0.0816949 0.0970079 0.0484219 -0.3063233 0.1834469 0.1849761 0.1745984 -0.2899843 -0.2122973 0.1327881 -0.1805775 -0.4009687 -0.338372 0.1454109 -0.0207415 0.1575178 -0.2428502 0.0416696 0.0252758 -0.0026024 -0.0689931 0.6546798 -0.4617249 -0.2113343 -0.3431077 0.4047094 0.1048842 -0.229409 0.2097449 0.2770828 0.9569479 -0.7865654 -0.1870554 -0.7962291 0.642689 0.2291532 -0.2312539 0.2650168 0.3639316 0.2006566 -0.0515314 -0.1002589 -0.1084348 0.1247608 -0.1704492 -0.1080352 -0.2287493 0.6465207 -0.0187897 -0.0018105 -0.0114658 -0.0431571 -0.0686988 -0.1289377 -0.0519191 -0.145068 -0.0678941 -0.0459412 -0.0439413 0.0982419 -0.0135381 0.0823766 -0.0271732 0.1024188 0.0226368 0.0228322 -0.0191544 0.1190697 -0.0181851 0.0355142 -0.190258 -0.0009334 -0.0546998 -0.0280514 0.0441081 0.0495926 0.0668408 0.044163 -0.0159131 0.0297701 0.0312783 0.0949549 0.0149253 0.0449975 0.0387731 0.0642352 -0.0152719 0.0223517 0.0800123 -0.0220438 -0.0763459 -0.0448045 0.0222933 0.0767985 0.0017237 -0.0663811 0.037686 -0.0303654 -0.1102415 -0.0298417 -0.0992375 -0.1227064 -0.1283985 -0.1060165 0.0388355 -0.1140591 -0.0428764 0.0909319 0.0333909 0.0667804 0.0471985 -0.1066112 0.164172 -0.0155028 0.1647207 -0.0278757 0.0310104 0.0022771 0.0089993 0.0435058 -0.0554538 -0.1328406 0.064284 -0.1066807 0.0009365 0.0680087 0.0315838 0.0605357 0.0413129 0.091834 -0.0198115 -0.0412317 -0.0327199 -0.0597471 -0.1627671 -0.0522073 -0.1027151 -0.128675 0.1436127 0.0256113 -0.0530536 0.0195519 0.1580551 0.0070111 -0.0674253 0.0111898 0.0491522 0.1171659 0.0522722 -0.0390638 0.0534742 0.1636052 0.0044944 -0.0406569 0.0052513 0.0897385 0.1373616 0.0496762 0.0293317 0.0500743 0.1458499 -0.0659843 0.0227433 -0.0573365 0.0211545 0.1541811 0.0408978 0.0060643 0.0533524 0.1536079 0.0298178 -0.0104293 0.0523227 0.1181624 0.1134574 0.0785216 -0.015444 0.0669215 0.1115475 0.0661066 -0.0148973 0.0574647 0.0850128 305.3267166|-68.1973053|274.7357931|-5.6525416|14.9831895|312.0566198 -0.000007137 -0.000017086 -0.000008472 -0.000009292 0.000006967 -0.000000994 -0.000008195 -0.000030518 -0.000023874 -0.000002848 -0.000020621 -0.000012184 -0.000013727 0.000016225 0.000001844 0.000007343 -0.000007084 0.000019830 0.000029017 -0.000006396 -0.000003728 0.000001897 0.000007624 0.000031719 0.000010130 0.000024905 0.000000463 0.000005916 -0.000000490 0.000000816 0.000006449 -0.000001915 0.000010133 -0.000009225 0.000006804 -0.000011195 -0.000003207 0.000000343 0.000002223 -0.000000147 0.000011933 -0.000006017 -0.000005185 0.000001131 0.000014402 0.000001303 0.000004434 0.000001904 -0.000004720 -0.000004107 -0.000003154 0.000000405 0.000001569 0.000000739 -0.000014580 -0.000010263 0.000007309 0.000006812 -0.000006061 -0.000006580 -0.000004834 -0.000005020 0.000016979 0.000000711 0.000010420 -0.000013338 -0.000002860 0.000000540 -0.000009917 -0.000001580 0.000001852 -0.000011209 -0.000004006 0.000000752 0.000008343 -0.000007234 -0.000008728 0.000008688 -0.000001989 -0.000006508 -0.000009801 0.000006579 0.000005243 -0.000009091 0.000008196 0.000007708 -0.000004676 0.000005349 0.000007985 0.000000719 0.000007030 0.000013178 -0.000002727 0.000002088 0.000006353 -0.000001754 -0.000005551 -0.000009427 -0.000002141 0.000005096 0.000007606 -0.000001797 -0.000002311 -0.000011450 0.000006187 0.000004306 0.000002103 0.000010352 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 27-Aug-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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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_RS/water/CONF8/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2016.4669229383 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 -0.0453826713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381208 0.000000 4.604109 6.695668 0.000000 3.074764 6.779002 2.259172 0.000000 4.533733 8.228889 2.832166 2.885864 0.000000 5.806518 8.969037 3.156281 3.947918 1.362448 0.000000 6.140174 10.311448 4.392387 4.149891 2.193474 2.261188 0.000000 3.215262 6.102326 1.417717 1.414969 2.481010 3.355020 4.322555 0.000000 5.165365 7.369530 1.457411 2.324061 3.683258 4.021123 4.670246 2.348290 0.000000 4.176009 7.036009 2.330060 1.439030 3.913446 4.686726 4.876879 2.271781 1.530418 0.000000 3.435780 6.801893 2.402981 2.415261 1.451835 2.461005 3.603971 1.538264 3.544360 3.593319 0.000000 2.782339 4.562652 2.432480 2.446299 3.826755 4.666748 5.806873 1.540681 3.305431 3.051660 2.527572 0.000000 6.236297 8.861343 2.442171 3.195420 3.717432 3.730734 3.984452 3.391073 1.522381 2.560250 4.146573 4.641016 0.000000 7.331655 9.445081 2.972388 4.434073 4.203934 3.705218 4.425072 4.220480 2.548415 3.923185 4.736473 5.393306 1.528080 0.000000 1.767075 4.011848 3.754915 3.044355 4.597375 5.637392 6.526934 2.597555 4.477376 3.825126 3.239562 1.401488 5.795353 6.692726 0.000000 4.049552 4.015356 2.731095 3.573652 4.730268 5.271198 6.732393 2.533507 3.603586 3.762822 3.504363 1.398156 5.003025 5.469686 2.387878 0.000000 2.681260 2.719164 4.864462 4.370747 5.915014 6.882286 7.899850 3.878800 5.565342 4.954859 4.507347 2.443890 6.976452 7.801733 1.392823 2.776291 0.000000 4.545567 2.729587 4.113915 4.759833 6.019035 6.579740 8.071300 3.835401 4.879550 4.906551 4.703075 2.443194 6.323317 6.765086 2.780919 1.390477 2.422220 0.000000 4.815002 9.132231 3.686202 3.065833 1.344191 2.209974 1.327150 3.265425 4.112172 4.055937 2.516144 4.678476 3.861383 4.584566 5.271425 5.737777 6.647965 7.027428 0.000000 3.983862 1.761651 4.985398 5.060005 6.502795 7.268911 8.565122 4.340728 5.710724 5.390960 5.092485 2.801028 7.181250 7.811713 2.392012 2.387766 1.388505 1.388169 7.397664 0.000000 6.578340 10.152427 4.051808 4.513512 2.094907 1.320173 1.363409 4.282980 4.555713 5.149462 3.491688 5.723805 3.852969 3.838647 6.638504 6.418451 7.950093 7.762943 2.100364 8.424594 0.000000 5.789454 7.179462 2.067851 3.207283 4.667023 4.885773 5.707342 3.085497 1.092785 2.182236 4.388261 3.646316 2.166652 2.801335 4.846506 3.556691 5.732710 4.676917 5.189063 5.641006 5.479589 0.000000 4.738353 7.978842 3.235948 2.053958 4.359115 5.130035 4.848268 3.189806 2.204726 1.088506 4.312143 4.072995 2.658762 4.167148 4.697743 4.846634 5.837556 5.959897 4.167904 6.369594 5.331912 2.842907 0.000000 4.080787 6.301425 2.871300 2.084986 4.774732 5.583923 5.925725 2.709420 2.188859 1.094225 4.181954 2.909737 3.453824 4.703244 3.512316 3.450135 4.418312 4.369429 5.021989 4.766933 6.164259 2.373285 1.788774 0.000000 4.049741 6.589439 2.673346 3.343432 2.067099 2.555969 4.234914 2.152501 4.044978 4.363166 1.087878 2.726380 4.677033 4.966932 3.524809 3.343937 4.590744 4.450326 3.338647 4.957537 3.798772 4.727091 5.187990 4.851447 0.000000 2.723856 6.712617 3.344103 2.686845 2.073936 3.262632 3.983572 2.167146 4.354727 4.061042 1.087614 2.780122 5.006950 5.741434 2.992851 3.959392 4.240057 4.978583 2.750052 5.071880 4.134964 5.213086 4.694699 4.549534 1.770601 0.000000 5.923287 9.176596 2.697140 2.934100 3.019181 3.141870 2.955277 3.292037 2.138558 2.727104 3.728353 4.733168 1.094611 2.169017 5.765362 5.351487 7.055402 6.715631 2.896045 7.443400 3.047766 3.056077 2.673227 3.782001 4.397666 4.491063 0.000000 6.802867 9.419694 3.367163 3.744286 4.671618 4.752326 4.664674 4.215447 2.122026 2.802054 5.098193 5.366256 1.095637 2.163510 6.433080 5.719358 7.574127 6.968755 4.608796 7.787406 4.710922 2.481548 2.545701 3.584021 5.704115 5.874431 1.761863 0.000000 8.146340 10.522258 3.964060 5.198739 4.682116 4.035556 4.394522 5.113728 3.493154 4.725075 5.462178 6.384784 2.171856 1.093365 7.647859 6.536492 8.807337 7.846128 4.852161 8.873170 3.823016 3.800686 4.772942 5.580488 5.727415 6.431114 2.506550 2.508688 0.000000 7.087660 9.106027 2.670024 4.426086 3.652427 2.945616 4.161121 3.907381 2.821626 4.219774 4.166222 5.060223 2.174917 1.092023 6.390108 5.098462 7.486885 6.402125 4.284835 7.470742 3.312262 3.166682 4.653710 4.994771 4.209352 5.223875 2.530828 3.077078 1.765642 0.000000 7.843151 9.364346 3.358677 5.003040 5.111274 4.634989 5.508497 4.721120 2.815011 4.269055 5.436853 5.668198 2.174956 1.094945 7.007798 5.498471 7.988099 6.682419 5.588940 7.826570 4.891108 2.624965 4.576879 4.848092 5.574278 6.460452 3.081554 2.514088 1.769607 1.770589 0.000000 4.915792 4.866430 2.307909 3.805740 4.653693 4.935145 6.547648 2.690543 3.186658 3.779480 3.652293 2.136573 4.472360 4.695173 3.367690 1.081064 3.857353 2.137106 5.720753 3.366956 6.068366 2.991085 4.851779 3.619945 3.393821 4.355481 4.958730 5.223403 5.774051 4.297862 4.618683 0.000000 2.784505 2.861094 5.841989 5.070885 6.636343 7.689926 8.554925 4.749502 6.490597 5.722141 5.253206 3.420517 7.875228 8.778747 2.153430 3.857682 1.081396 3.402967 7.260683 2.153790 8.712565 6.700133 6.506741 5.161275 5.393061 4.798208 7.883368 8.432513 9.761088 8.479977 9.002098 4.938745 0.000000 5.627379 2.879269 4.708759 5.658844 6.800375 7.204647 8.834445 4.686826 5.424000 5.648228 5.549479 3.420064 6.826939 7.090147 3.862939 2.153321 3.403711 1.082026 7.869467 2.154173 8.407745 5.039021 6.701108 5.087444 5.180003 5.925076 7.338058 7.449032 8.177602 6.721143 6.859064 2.468442 4.298791 0.000000 4.254807 9.009873 4.122286 2.859059 2.130103 3.236025 2.153213 3.410728 4.405816 3.957913 2.838882 4.686169 4.328496 5.304446 5.026856 5.903963 6.399583 7.117878 1.077636 7.307953 3.157104 5.490160 3.946447 4.844089 3.819095 2.722939 3.375474 4.926569 5.614069 5.129811 6.260373 6.056066 6.888977 8.043116 0.000000 7.645023 11.025113 4.799029 5.494646 3.135261 2.099095 2.154631 5.224708 5.228056 5.989691 4.479489 6.647369 4.323680 3.976902 7.633249 7.218540 8.920259 8.561095 3.142019 9.312334 1.078797 6.057548 6.130670 7.012951 4.649349 5.167288 3.628138 5.113878 3.714257 3.448672 4.992900 6.753795 9.715928 9.124482 4.170239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5214665 0.1517771 0.1364054 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= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-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 -1777.93853647781 -1777.93853648 1 1.772223524653e+03 -8.217928861545e+03 2.651339070708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT907.900S Fri Aug 27 13:25:09 2021 GINC-DEPAZ14 PAULAPLA 27-Aug-2021 0 Wavefunction etaconazole_RSCONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9385365 RMSD=9.710e-09 Dipole=-0.0472592,-1.69077,-0.468444 Quadrupole=3.0199519,-6.9993323,3.9793804,13.1777864,4.8720841,-0.413958 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5522873224 -0.6115590185 2.4406278066 0 4.200538735 -3.5162972197 -1.2345137127 0 -1.2580433199 0.3580305291 -1.0750171468 0 -1.1881623616 -0.1478725106 1.1256733345 0 -0.9345351946 2.6654863735 0.5349990809 0 -1.3924435402 3.4542531356 -0.4771429899 0 -2.6637964405 3.7228817142 1.3733896039 0 -0.3902920487 0.2951553435 0.0443468404 0 -2.4668351821 -0.4074089436 -0.7975775839 0 -2.1449697687 -1.0560267431 0.5507089385 0 0.1398014671 1.7091574423 0.3373588606 0 0.7792387524 -0.6690966717 -0.2315427844 0 -3.6754021316 0.5178245638 -0.766731089 0 -3.9054577425 1.2565401554 -2.0844566589 0 1.6744834544 -1.1137074569 0.7508149205 0 0.9857040987 -1.1293904513 -1.5355140763 0 2.7213306452 -1.9837890292 0.4558164148 0 2.021837811 -1.9968566763 -1.8631676737 0 -1.7109895476 2.8324187466 1.6194817655 0 2.8790399343 -2.4150786835 -0.8545511419 0 -2.4251398032 4.063758152 0.0750332519 0 -2.5705135027 -1.1555663013 -1.5873182898 0 -2.9995000025 -1.111401674 1.2226891395 0 -1.6964613916 -2.0469161084 0.4310988854 0 0.738366324 2.0429745989 -0.5074871941 0 0.7628665927 1.6965795171 1.2287264504 0 -3.5467966159 1.2299717 0.0545361536 0 -4.5485018635 -0.098434774 -0.525190595 0 -4.7843740088 1.9035369288 -2.0185060874 0 -3.0482093455 1.8832550205 -2.3391474426 0 -4.0672456781 0.5508115393 -2.9058438842 0 0.3095621122 -0.7993258429 -2.311780467 0 3.3948841918 -2.3153098148 1.2341719044 0 2.1537457651 -2.3380352966 -2.8814887346 0 -1.5405462146 2.3084984709 2.5456326411 0 -3.0190219327 4.7810476577 -0.4695798061 Gaussian 16 27-Aug-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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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_RS/water/CONF8/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2016.4669229383 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 -0.0453826713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381208 0.000000 4.604109 6.695668 0.000000 3.074764 6.779002 2.259172 0.000000 4.533733 8.228889 2.832166 2.885864 0.000000 5.806518 8.969037 3.156281 3.947918 1.362448 0.000000 6.140174 10.311448 4.392387 4.149891 2.193474 2.261188 0.000000 3.215262 6.102326 1.417717 1.414969 2.481010 3.355020 4.322555 0.000000 5.165365 7.369530 1.457411 2.324061 3.683258 4.021123 4.670246 2.348290 0.000000 4.176009 7.036009 2.330060 1.439030 3.913446 4.686726 4.876879 2.271781 1.530418 0.000000 3.435780 6.801893 2.402981 2.415261 1.451835 2.461005 3.603971 1.538264 3.544360 3.593319 0.000000 2.782339 4.562652 2.432480 2.446299 3.826755 4.666748 5.806873 1.540681 3.305431 3.051660 2.527572 0.000000 6.236297 8.861343 2.442171 3.195420 3.717432 3.730734 3.984452 3.391073 1.522381 2.560250 4.146573 4.641016 0.000000 7.331655 9.445081 2.972388 4.434073 4.203934 3.705218 4.425072 4.220480 2.548415 3.923185 4.736473 5.393306 1.528080 0.000000 1.767075 4.011848 3.754915 3.044355 4.597375 5.637392 6.526934 2.597555 4.477376 3.825126 3.239562 1.401488 5.795353 6.692726 0.000000 4.049552 4.015356 2.731095 3.573652 4.730268 5.271198 6.732393 2.533507 3.603586 3.762822 3.504363 1.398156 5.003025 5.469686 2.387878 0.000000 2.681260 2.719164 4.864462 4.370747 5.915014 6.882286 7.899850 3.878800 5.565342 4.954859 4.507347 2.443890 6.976452 7.801733 1.392823 2.776291 0.000000 4.545567 2.729587 4.113915 4.759833 6.019035 6.579740 8.071300 3.835401 4.879550 4.906551 4.703075 2.443194 6.323317 6.765086 2.780919 1.390477 2.422220 0.000000 4.815002 9.132231 3.686202 3.065833 1.344191 2.209974 1.327150 3.265425 4.112172 4.055937 2.516144 4.678476 3.861383 4.584566 5.271425 5.737777 6.647965 7.027428 0.000000 3.983862 1.761651 4.985398 5.060005 6.502795 7.268911 8.565122 4.340728 5.710724 5.390960 5.092485 2.801028 7.181250 7.811713 2.392012 2.387766 1.388505 1.388169 7.397664 0.000000 6.578340 10.152427 4.051808 4.513512 2.094907 1.320173 1.363409 4.282980 4.555713 5.149462 3.491688 5.723805 3.852969 3.838647 6.638504 6.418451 7.950093 7.762943 2.100364 8.424594 0.000000 5.789454 7.179462 2.067851 3.207283 4.667023 4.885773 5.707342 3.085497 1.092785 2.182236 4.388261 3.646316 2.166652 2.801335 4.846506 3.556691 5.732710 4.676917 5.189063 5.641006 5.479589 0.000000 4.738353 7.978842 3.235948 2.053958 4.359115 5.130035 4.848268 3.189806 2.204726 1.088506 4.312143 4.072995 2.658762 4.167148 4.697743 4.846634 5.837556 5.959897 4.167904 6.369594 5.331912 2.842907 0.000000 4.080787 6.301425 2.871300 2.084986 4.774732 5.583923 5.925725 2.709420 2.188859 1.094225 4.181954 2.909737 3.453824 4.703244 3.512316 3.450135 4.418312 4.369429 5.021989 4.766933 6.164259 2.373285 1.788774 0.000000 4.049741 6.589439 2.673346 3.343432 2.067099 2.555969 4.234914 2.152501 4.044978 4.363166 1.087878 2.726380 4.677033 4.966932 3.524809 3.343937 4.590744 4.450326 3.338647 4.957537 3.798772 4.727091 5.187990 4.851447 0.000000 2.723856 6.712617 3.344103 2.686845 2.073936 3.262632 3.983572 2.167146 4.354727 4.061042 1.087614 2.780122 5.006950 5.741434 2.992851 3.959392 4.240057 4.978583 2.750052 5.071880 4.134964 5.213086 4.694699 4.549534 1.770601 0.000000 5.923287 9.176596 2.697140 2.934100 3.019181 3.141870 2.955277 3.292037 2.138558 2.727104 3.728353 4.733168 1.094611 2.169017 5.765362 5.351487 7.055402 6.715631 2.896045 7.443400 3.047766 3.056077 2.673227 3.782001 4.397666 4.491063 0.000000 6.802867 9.419694 3.367163 3.744286 4.671618 4.752326 4.664674 4.215447 2.122026 2.802054 5.098193 5.366256 1.095637 2.163510 6.433080 5.719358 7.574127 6.968755 4.608796 7.787406 4.710922 2.481548 2.545701 3.584021 5.704115 5.874431 1.761863 0.000000 8.146340 10.522258 3.964060 5.198739 4.682116 4.035556 4.394522 5.113728 3.493154 4.725075 5.462178 6.384784 2.171856 1.093365 7.647859 6.536492 8.807337 7.846128 4.852161 8.873170 3.823016 3.800686 4.772942 5.580488 5.727415 6.431114 2.506550 2.508688 0.000000 7.087660 9.106027 2.670024 4.426086 3.652427 2.945616 4.161121 3.907381 2.821626 4.219774 4.166222 5.060223 2.174917 1.092023 6.390108 5.098462 7.486885 6.402125 4.284835 7.470742 3.312262 3.166682 4.653710 4.994771 4.209352 5.223875 2.530828 3.077078 1.765642 0.000000 7.843151 9.364346 3.358677 5.003040 5.111274 4.634989 5.508497 4.721120 2.815011 4.269055 5.436853 5.668198 2.174956 1.094945 7.007798 5.498471 7.988099 6.682419 5.588940 7.826570 4.891108 2.624965 4.576879 4.848092 5.574278 6.460452 3.081554 2.514088 1.769607 1.770589 0.000000 4.915792 4.866430 2.307909 3.805740 4.653693 4.935145 6.547648 2.690543 3.186658 3.779480 3.652293 2.136573 4.472360 4.695173 3.367690 1.081064 3.857353 2.137106 5.720753 3.366956 6.068366 2.991085 4.851779 3.619945 3.393821 4.355481 4.958730 5.223403 5.774051 4.297862 4.618683 0.000000 2.784505 2.861094 5.841989 5.070885 6.636343 7.689926 8.554925 4.749502 6.490597 5.722141 5.253206 3.420517 7.875228 8.778747 2.153430 3.857682 1.081396 3.402967 7.260683 2.153790 8.712565 6.700133 6.506741 5.161275 5.393061 4.798208 7.883368 8.432513 9.761088 8.479977 9.002098 4.938745 0.000000 5.627379 2.879269 4.708759 5.658844 6.800375 7.204647 8.834445 4.686826 5.424000 5.648228 5.549479 3.420064 6.826939 7.090147 3.862939 2.153321 3.403711 1.082026 7.869467 2.154173 8.407745 5.039021 6.701108 5.087444 5.180003 5.925076 7.338058 7.449032 8.177602 6.721143 6.859064 2.468442 4.298791 0.000000 4.254807 9.009873 4.122286 2.859059 2.130103 3.236025 2.153213 3.410728 4.405816 3.957913 2.838882 4.686169 4.328496 5.304446 5.026856 5.903963 6.399583 7.117878 1.077636 7.307953 3.157104 5.490160 3.946447 4.844089 3.819095 2.722939 3.375474 4.926569 5.614069 5.129811 6.260373 6.056066 6.888977 8.043116 0.000000 7.645023 11.025113 4.799029 5.494646 3.135261 2.099095 2.154631 5.224708 5.228056 5.989691 4.479489 6.647369 4.323680 3.976902 7.633249 7.218540 8.920259 8.561095 3.142019 9.312334 1.078797 6.057548 6.130670 7.012951 4.649349 5.167288 3.628138 5.113878 3.714257 3.448672 4.992900 6.753795 9.715928 9.124482 4.170239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5214665 0.1517771 0.1364054 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= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-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 -1777.93853647780 -1777.93853648 1 1.772223524653e+03 -8.217928861545e+03 2.651339070708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 5.0224 246.86 0.0029 0.000 84 86 -0.42376 85 86 0.13702 85 87 0.52791 -1777.75396565 2 Singlet-A 5.4833 226.11 0.1674 0.000 83 86 -0.15488 84 86 0.11483 84 87 0.25024 85 86 0.61034 85 87 -0.11923 3 Singlet-A 5.6427 219.73 0.0069 0.000 82 86 0.31925 83 86 0.57787 83 87 0.10194 84 87 0.16382 85 86 0.11381 4 Singlet-A 5.7414 215.95 0.0181 0.000 82 86 -0.10094 82 87 0.29451 83 87 0.59676 85 87 -0.13723 5 Singlet-A 5.7646 215.08 0.0024 0.000 85 88 0.53525 85 89 0.42178 6 Singlet-A 5.8233 212.91 0.0108 0.000 81 86 0.39415 82 86 0.49487 83 86 -0.22536 84 86 0.13650 7 Singlet-A 5.9525 208.29 0.0204 0.000 81 87 0.32221 82 87 0.49886 83 87 -0.17921 84 87 0.26799 8 Singlet-A 6.0250 205.78 0.2392 0.000 81 86 0.39190 82 86 -0.13942 84 86 -0.27364 84 87 0.13555 84 88 0.30629 84 89 0.23389 85 87 -0.20266 9 Singlet-A 6.0296 205.63 0.0891 0.000 81 86 -0.28765 82 86 0.14330 82 87 0.11725 84 86 0.10133 84 87 -0.15907 84 88 0.41373 84 89 0.34209 10 Singlet-A 6.0932 203.48 0.3129 0.000 81 86 0.20037 81 87 -0.31113 82 86 -0.22964 83 86 0.14531 84 86 0.34960 84 87 0.13917 85 87 0.30092 PT36997.700S Fri Aug 27 13:50:59 2021 GINC-DEPAZ14 PAULAPLA 27-Aug-2021 0 Electronic spectrum etaconazole_RS CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9385365 RMSD=9.260e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5522873224 -0.6115590185 2.4406278066 0 4.200538735 -3.5162972197 -1.2345137127 0 -1.2580433199 0.3580305291 -1.0750171468 0 -1.1881623616 -0.1478725106 1.1256733345 0 -0.9345351946 2.6654863735 0.5349990809 0 -1.3924435402 3.4542531356 -0.4771429899 0 -2.6637964405 3.7228817142 1.3733896039 0 -0.3902920487 0.2951553435 0.0443468404 0 -2.4668351821 -0.4074089436 -0.7975775839 0 -2.1449697687 -1.0560267431 0.5507089385 0 0.1398014671 1.7091574423 0.3373588606 0 0.7792387524 -0.6690966717 -0.2315427844 0 -3.6754021316 0.5178245638 -0.766731089 0 -3.9054577425 1.2565401554 -2.0844566589 0 1.6744834544 -1.1137074569 0.7508149205 0 0.9857040987 -1.1293904513 -1.5355140763 0 2.7213306452 -1.9837890292 0.4558164148 0 2.021837811 -1.9968566763 -1.8631676737 0 -1.7109895476 2.8324187466 1.6194817655 0 2.8790399343 -2.4150786835 -0.8545511419 0 -2.4251398032 4.063758152 0.0750332519 0 -2.5705135027 -1.1555663013 -1.5873182898 0 -2.9995000025 -1.111401674 1.2226891395 0 -1.6964613916 -2.0469161084 0.4310988854 0 0.738366324 2.0429745989 -0.5074871941 0 0.7628665927 1.6965795171 1.2287264504 0 -3.5467966159 1.2299717 0.0545361536 0 -4.5485018635 -0.098434774 -0.525190595 0 -4.7843740088 1.9035369288 -2.0185060874 0 -3.0482093455 1.8832550205 -2.3391474426 0 -4.0672456781 0.5508115393 -2.9058438842 0 0.3095621122 -0.7993258429 -2.311780467 0 3.3948841918 -2.3153098148 1.2341719044 0 2.1537457651 -2.3380352966 -2.8814887346 0 -1.5405462146 2.3084984709 2.5456326411 0 -3.0190219327 4.7810476577 -0.4695798061 Gaussian 16 27-Aug-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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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_RS/water/CONF8/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2016.4669229383 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 -0.0453826713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381208 0.000000 4.604109 6.695668 0.000000 3.074764 6.779002 2.259172 0.000000 4.533733 8.228889 2.832166 2.885864 0.000000 5.806518 8.969037 3.156281 3.947918 1.362448 0.000000 6.140174 10.311448 4.392387 4.149891 2.193474 2.261188 0.000000 3.215262 6.102326 1.417717 1.414969 2.481010 3.355020 4.322555 0.000000 5.165365 7.369530 1.457411 2.324061 3.683258 4.021123 4.670246 2.348290 0.000000 4.176009 7.036009 2.330060 1.439030 3.913446 4.686726 4.876879 2.271781 1.530418 0.000000 3.435780 6.801893 2.402981 2.415261 1.451835 2.461005 3.603971 1.538264 3.544360 3.593319 0.000000 2.782339 4.562652 2.432480 2.446299 3.826755 4.666748 5.806873 1.540681 3.305431 3.051660 2.527572 0.000000 6.236297 8.861343 2.442171 3.195420 3.717432 3.730734 3.984452 3.391073 1.522381 2.560250 4.146573 4.641016 0.000000 7.331655 9.445081 2.972388 4.434073 4.203934 3.705218 4.425072 4.220480 2.548415 3.923185 4.736473 5.393306 1.528080 0.000000 1.767075 4.011848 3.754915 3.044355 4.597375 5.637392 6.526934 2.597555 4.477376 3.825126 3.239562 1.401488 5.795353 6.692726 0.000000 4.049552 4.015356 2.731095 3.573652 4.730268 5.271198 6.732393 2.533507 3.603586 3.762822 3.504363 1.398156 5.003025 5.469686 2.387878 0.000000 2.681260 2.719164 4.864462 4.370747 5.915014 6.882286 7.899850 3.878800 5.565342 4.954859 4.507347 2.443890 6.976452 7.801733 1.392823 2.776291 0.000000 4.545567 2.729587 4.113915 4.759833 6.019035 6.579740 8.071300 3.835401 4.879550 4.906551 4.703075 2.443194 6.323317 6.765086 2.780919 1.390477 2.422220 0.000000 4.815002 9.132231 3.686202 3.065833 1.344191 2.209974 1.327150 3.265425 4.112172 4.055937 2.516144 4.678476 3.861383 4.584566 5.271425 5.737777 6.647965 7.027428 0.000000 3.983862 1.761651 4.985398 5.060005 6.502795 7.268911 8.565122 4.340728 5.710724 5.390960 5.092485 2.801028 7.181250 7.811713 2.392012 2.387766 1.388505 1.388169 7.397664 0.000000 6.578340 10.152427 4.051808 4.513512 2.094907 1.320173 1.363409 4.282980 4.555713 5.149462 3.491688 5.723805 3.852969 3.838647 6.638504 6.418451 7.950093 7.762943 2.100364 8.424594 0.000000 5.789454 7.179462 2.067851 3.207283 4.667023 4.885773 5.707342 3.085497 1.092785 2.182236 4.388261 3.646316 2.166652 2.801335 4.846506 3.556691 5.732710 4.676917 5.189063 5.641006 5.479589 0.000000 4.738353 7.978842 3.235948 2.053958 4.359115 5.130035 4.848268 3.189806 2.204726 1.088506 4.312143 4.072995 2.658762 4.167148 4.697743 4.846634 5.837556 5.959897 4.167904 6.369594 5.331912 2.842907 0.000000 4.080787 6.301425 2.871300 2.084986 4.774732 5.583923 5.925725 2.709420 2.188859 1.094225 4.181954 2.909737 3.453824 4.703244 3.512316 3.450135 4.418312 4.369429 5.021989 4.766933 6.164259 2.373285 1.788774 0.000000 4.049741 6.589439 2.673346 3.343432 2.067099 2.555969 4.234914 2.152501 4.044978 4.363166 1.087878 2.726380 4.677033 4.966932 3.524809 3.343937 4.590744 4.450326 3.338647 4.957537 3.798772 4.727091 5.187990 4.851447 0.000000 2.723856 6.712617 3.344103 2.686845 2.073936 3.262632 3.983572 2.167146 4.354727 4.061042 1.087614 2.780122 5.006950 5.741434 2.992851 3.959392 4.240057 4.978583 2.750052 5.071880 4.134964 5.213086 4.694699 4.549534 1.770601 0.000000 5.923287 9.176596 2.697140 2.934100 3.019181 3.141870 2.955277 3.292037 2.138558 2.727104 3.728353 4.733168 1.094611 2.169017 5.765362 5.351487 7.055402 6.715631 2.896045 7.443400 3.047766 3.056077 2.673227 3.782001 4.397666 4.491063 0.000000 6.802867 9.419694 3.367163 3.744286 4.671618 4.752326 4.664674 4.215447 2.122026 2.802054 5.098193 5.366256 1.095637 2.163510 6.433080 5.719358 7.574127 6.968755 4.608796 7.787406 4.710922 2.481548 2.545701 3.584021 5.704115 5.874431 1.761863 0.000000 8.146340 10.522258 3.964060 5.198739 4.682116 4.035556 4.394522 5.113728 3.493154 4.725075 5.462178 6.384784 2.171856 1.093365 7.647859 6.536492 8.807337 7.846128 4.852161 8.873170 3.823016 3.800686 4.772942 5.580488 5.727415 6.431114 2.506550 2.508688 0.000000 7.087660 9.106027 2.670024 4.426086 3.652427 2.945616 4.161121 3.907381 2.821626 4.219774 4.166222 5.060223 2.174917 1.092023 6.390108 5.098462 7.486885 6.402125 4.284835 7.470742 3.312262 3.166682 4.653710 4.994771 4.209352 5.223875 2.530828 3.077078 1.765642 0.000000 7.843151 9.364346 3.358677 5.003040 5.111274 4.634989 5.508497 4.721120 2.815011 4.269055 5.436853 5.668198 2.174956 1.094945 7.007798 5.498471 7.988099 6.682419 5.588940 7.826570 4.891108 2.624965 4.576879 4.848092 5.574278 6.460452 3.081554 2.514088 1.769607 1.770589 0.000000 4.915792 4.866430 2.307909 3.805740 4.653693 4.935145 6.547648 2.690543 3.186658 3.779480 3.652293 2.136573 4.472360 4.695173 3.367690 1.081064 3.857353 2.137106 5.720753 3.366956 6.068366 2.991085 4.851779 3.619945 3.393821 4.355481 4.958730 5.223403 5.774051 4.297862 4.618683 0.000000 2.784505 2.861094 5.841989 5.070885 6.636343 7.689926 8.554925 4.749502 6.490597 5.722141 5.253206 3.420517 7.875228 8.778747 2.153430 3.857682 1.081396 3.402967 7.260683 2.153790 8.712565 6.700133 6.506741 5.161275 5.393061 4.798208 7.883368 8.432513 9.761088 8.479977 9.002098 4.938745 0.000000 5.627379 2.879269 4.708759 5.658844 6.800375 7.204647 8.834445 4.686826 5.424000 5.648228 5.549479 3.420064 6.826939 7.090147 3.862939 2.153321 3.403711 1.082026 7.869467 2.154173 8.407745 5.039021 6.701108 5.087444 5.180003 5.925076 7.338058 7.449032 8.177602 6.721143 6.859064 2.468442 4.298791 0.000000 4.254807 9.009873 4.122286 2.859059 2.130103 3.236025 2.153213 3.410728 4.405816 3.957913 2.838882 4.686169 4.328496 5.304446 5.026856 5.903963 6.399583 7.117878 1.077636 7.307953 3.157104 5.490160 3.946447 4.844089 3.819095 2.722939 3.375474 4.926569 5.614069 5.129811 6.260373 6.056066 6.888977 8.043116 0.000000 7.645023 11.025113 4.799029 5.494646 3.135261 2.099095 2.154631 5.224708 5.228056 5.989691 4.479489 6.647369 4.323680 3.976902 7.633249 7.218540 8.920259 8.561095 3.142019 9.312334 1.078797 6.057548 6.130670 7.012951 4.649349 5.167288 3.628138 5.113878 3.714257 3.448672 4.992900 6.753795 9.715928 9.124482 4.170239 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5214665 0.1517771 0.1364054 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= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.98D-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= 1075 1075 1075 1075 1075 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94263884807 -1778.00621164075 -0.063572792684 -1778.00614644307 0.000065197683 -1778.00666346546 -0.000517022392 -1778.00669646687 -0.000033001408 -1778.00670030709 -0.000003840222 -1778.00670071093 -0.000000403838 -1778.00670074048 -0.000000029548 -1778.00670074554 -0.000000005067 -1778.00670074586 -0.000000000311 -1778.00670074563 0.000000000221 -1778.00670074570 -0.000000000065 -1778.00670075 12 1.771910647220e+03 -8.218036270263e+03 2.651691192591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT34520.800S Fri Aug 27 14:15:05 2021 GINC-DEPAZ14 PAULAPLA 27-Aug-2021 0 Single Point etaconazole_RS CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0067007 RMSD=5.833e-09 Dipole=-0.0437367,-1.64535,-0.4525191 Quadrupole=2.8076911,-6.9024941,4.094803,13.1607579,4.7351455,-0.4457258 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5522873224 -0.6115590185 2.4406278066 0 4.200538735 -3.5162972197 -1.2345137127 0 -1.2580433199 0.3580305291 -1.0750171468 0 -1.1881623616 -0.1478725106 1.1256733345 0 -0.9345351946 2.6654863735 0.5349990809 0 -1.3924435402 3.4542531356 -0.4771429899 0 -2.6637964405 3.7228817142 1.3733896039 0 -0.3902920487 0.2951553435 0.0443468404 0 -2.4668351821 -0.4074089436 -0.7975775839 0 -2.1449697687 -1.0560267431 0.5507089385 0 0.1398014671 1.7091574423 0.3373588606 0 0.7792387524 -0.6690966717 -0.2315427844 0 -3.6754021316 0.5178245638 -0.766731089 0 -3.9054577425 1.2565401554 -2.0844566589 0 1.6744834544 -1.1137074569 0.7508149205 0 0.9857040987 -1.1293904513 -1.5355140763 0 2.7213306452 -1.9837890292 0.4558164148 0 2.021837811 -1.9968566763 -1.8631676737 0 -1.7109895476 2.8324187466 1.6194817655 0 2.8790399343 -2.4150786835 -0.8545511419 0 -2.4251398032 4.063758152 0.0750332519 0 -2.5705135027 -1.1555663013 -1.5873182898 0 -2.9995000025 -1.111401674 1.2226891395 0 -1.6964613916 -2.0469161084 0.4310988854 0 0.738366324 2.0429745989 -0.5074871941 0 0.7628665927 1.6965795171 1.2287264504 0 -3.5467966159 1.2299717 0.0545361536 0 -4.5485018635 -0.098434774 -0.525190595 0 -4.7843740088 1.9035369288 -2.0185060874 0 -3.0482093455 1.8832550205 -2.3391474426 0 -4.0672456781 0.5508115393 -2.9058438842 0 0.3095621122 -0.7993258429 -2.311780467 0 3.3948841918 -2.3153098148 1.2341719044 0 2.1537457651 -2.3380352966 -2.8814887346 0 -1.5405462146 2.3084984709 2.5456326411 0 -3.0190219327 4.7810476577 -0.4695798061