Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triticonazole_Z CONF6 water EM64L-G16RevC.01 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 84 84 612 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C17H20ClN3O)] C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609375/Gau-16258.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609375/" chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/water/CONF6/opt- #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 triticonazole_Z CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7325 1.4048 0.9643 1.3356 1.4434 1.3323 1.307 1.3124 1.3453 1.555 1.536 1.5307 1.5224 1.5141 1.5404 1.5415 1.0906 1.0921 1.5028 1.3348 1.0923 1.0924 1.0873 1.0902 1.0926 1.0911 1.0916 1.0918 1.0916 1.091 1.4623 1.0864 1.3989 1.3974 1.0776 1.3841 1.083 1.3857 1.0798 1.0787 1.3864 1.0814 1.3854 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.7637 121.1513 109.6065 128.474 102.4086 101.877 101.868 109.4238 113.8873 109.6722 112.8741 108.9047 114.3928 114.6246 105.203 102.4502 110.9333 109.302 106.248 111.4297 110.3878 112.1803 110.3119 106.3412 107.8737 122.5291 129.492 105.3875 112.2719 110.5868 110.8641 111.5513 106.284 111.9606 106.7569 108.7815 111.7747 109.9493 107.4424 112.9088 109.6954 112.1238 107.1042 107.8351 106.8745 111.449 110.2742 112.7185 107.2912 107.9577 106.8947 128.0933 117.7742 114.1251 118.5933 123.7439 117.6392 110.6203 123.1532 126.2086 121.7416 119.4874 118.7709 121.3476 120.5404 118.0808 115.4751 121.4504 123.0727 119.0363 120.2099 120.7529 119.4127 119.9167 120.6665 119.6163 119.569 120.811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -70.1897 47.7312 167.8213 171.6878 0.9189 -96.8284 25.796 141.4565 72.0424 -165.3333 -49.6727 -1.2103 -179.7585 -171.1108 10.3409 -0.3669 179.1554 0.9027 179.3964 -0.3235 -179.8372 164.5635 39.9076 -76.6363 48.5326 -76.1233 167.3328 -73.6013 161.7428 45.1989 -32.7177 -155.1851 86.8894 83.1319 -39.3355 -157.261 -155.249 82.2836 -35.6419 53.3358 172.7033 -68.7193 -57.6201 61.7473 -179.6753 178.4089 -62.2236 56.3538 59.1278 178.1774 -62.4472 174.6564 -66.294 53.0814 -63.2918 55.7578 175.1332 -157.8318 18.764 -33.3293 143.2666 84.381 -99.0231 -74.5536 165.7222 46.4885 161.2409 41.5167 -77.717 48.9971 -70.7271 170.0392 12.8898 -107.9 133.5772 134.8808 14.091 -104.4318 -106.7668 132.4434 13.9206 13.0111 134.718 -107.0422 -163.2694 -41.5624 76.6773 -179.7487 -0.7986 -3.9482 175.0019 155.9653 -25.8425 -23.0168 155.1754 179.5494 -0.6093 1.2462 -178.9124 -179.1906 -1.263 -0.9824 176.9452 -0.6383 179.6989 179.5192 -0.1435 0.1235 179.3978 -177.8535 1.4208 -179.5725 -0.2706 0.0884 179.3903 179.8255 0.5233 0.5568 -178.7454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 634 A 612 A 969 634 1959.0195407027 42 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= 612 RedAO= T EigKep= 1.09D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 7.01D-07 NBFU= 609 Berny optimization. local minimum Step number 38 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00253 0.00311 0.00357 0.00465 0.00500 0.00752 0.00933 0.01150 0.01377 0.01716 0.01911 0.01982 0.02115 0.02132 0.02204 0.02259 0.02268 0.02279 0.02336 0.02586 0.02657 0.02680 0.02792 0.03253 0.03784 0.04396 0.04517 0.04786 0.04970 0.05152 0.05360 0.05398 0.05570 0.05671 0.05723 0.05738 0.06111 0.06435 0.06872 0.07099 0.07667 0.08340 0.08602 0.09485 0.09556 0.10979 0.12774 0.14437 0.14886 0.15449 0.15561 0.15890 0.15946 0.15953 0.15989 0.16003 0.16012 0.16014 0.16038 0.16063 0.16157 0.16525 0.16744 0.17621 0.20407 0.21872 0.22200 0.22682 0.23171 0.23569 0.24217 0.24751 0.25025 0.26100 0.26435 0.27281 0.28112 0.28459 0.29384 0.30342 0.30378 0.31138 0.32841 0.33848 0.34461 0.34538 0.34578 0.34610 0.34625 0.34672 0.34684 0.34738 0.34778 0.35010 0.35070 0.35192 0.35564 0.35632 0.35776 0.35829 0.36129 0.36299 0.37413 0.38919 0.41189 0.41892 0.43051 0.44301 0.46179 0.47367 0.47903 0.48620 0.49258 0.50434 0.53273 0.54583 0.59566 0.60367 0.61856 -2.46521415e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.34100 2.70457 1.82490 2.57475 2.75462 2.53712 2.49701 2.51122 2.57358 2.96885 2.91729 2.91098 2.89254 2.88913 2.92712 2.91957 2.06333 2.06581 2.85632 2.53594 2.06803 2.06695 2.05298 2.05864 2.06729 2.06568 2.06568 2.06797 2.06742 2.06432 2.76909 2.05420 2.66286 2.66154 2.03554 2.62694 2.04953 2.63055 2.03911 2.03862 2.62852 2.04599 2.62798 2.04619 1.89851 2.12235 1.90920 2.24289 1.79321 1.79049 1.77196 1.90639 1.99266 1.91779 1.97075 1.90054 1.98654 1.99066 1.81649 1.80065 1.93658 1.93675 1.84337 1.94491 1.91879 1.96191 1.92426 1.87126 1.89371 2.12023 2.26907 1.84223 1.94003 1.95293 1.91616 1.95228 1.86150 1.96875 1.86491 1.88488 1.94226 1.90051 1.90063 1.96029 1.90963 1.94087 1.88225 1.88547 1.88281 1.93758 1.91515 1.96104 1.88015 1.89168 1.87543 2.27843 2.02670 1.97796 2.04954 2.18526 2.04832 1.92833 2.14380 2.21095 2.12946 2.08006 2.07366 2.11750 2.10948 2.05620 2.00341 2.12551 2.15424 2.07223 2.10502 2.10594 2.08294 2.09801 2.10224 2.08373 2.08353 2.11592 -1.26475 0.79512 2.90803 3.02417 0.01294 -1.71727 0.42247 2.46476 1.26697 -2.87648 -0.83419 -0.01668 3.13956 -3.01630 0.13994 -0.00538 3.12943 0.01240 3.13865 -0.00416 -3.13885 2.83140 0.66510 -1.40995 0.80645 -1.35985 2.84828 -1.32581 2.79108 0.71603 -0.64372 -2.77901 1.43199 1.37284 -0.76244 -2.83463 -2.78484 1.36306 -0.70912 0.92237 3.01202 -1.19304 -1.00724 1.08241 -3.12265 3.10909 -1.08445 0.99368 1.00632 3.08263 -1.11528 3.01885 -1.18803 0.89725 -1.12914 0.94717 3.03245 -2.61795 0.50590 -0.45435 2.66949 1.62058 -1.53876 -1.22909 2.95827 0.86309 2.91059 0.81476 -1.28042 0.91947 -1.17635 3.01165 0.37575 -1.70083 2.50318 2.50010 0.42352 -1.65565 -1.69633 2.51028 0.43111 0.05607 2.14845 -2.07178 -3.06576 -0.97339 1.08957 3.11891 -0.00686 -0.04466 3.11276 3.13494 -0.01881 -0.02213 3.10731 3.13347 -0.00616 0.00306 -3.13657 -3.13359 0.00397 -0.00415 3.13342 -0.00037 -3.14103 3.13927 -0.00140 0.00255 3.14123 -3.13513 0.00355 -3.14065 -0.00138 0.00002 3.13929 3.13958 0.00030 0.00090 -3.13837 0.00001 -0.00000 -0.00000 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00000 0.00004 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00009 0.00005 0.00004 0.00007 0.00010 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00010 -0.00005 -0.00007 -0.00002 -0.00007 -0.00003 0.00006 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00005 0.00003 -0.00005 -0.00005 -0.00006 -0.00009 -0.00010 -0.00010 -0.00008 -0.00008 -0.00009 0.00001 0.00001 0.00002 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00005 0.00004 0.00001 -0.00000 0.00006 0.00005 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 0.00005 0.00009 0.00010 0.00006 0.00010 0.00011 0.00006 0.00010 0.00011 -0.00004 -0.00009 -0.00009 -0.00003 -0.00008 -0.00007 0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00006 0.00008 0.00009 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00003 -0.00004 0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00009 0.00009 -0.00004 0.00000 0.00009 0.00012 0.00011 0.00003 0.00006 0.00006 0.00006 0.00002 0.00011 0.00007 -0.00006 0.00003 -0.00009 -0.00005 0.00010 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00000 0.00001 -0.00004 -0.00003 -0.00000 0.00002 0.00002 0.00005 0.00007 0.00008 0.00002 0.00004 0.00004 -0.00008 -0.00007 -0.00009 -0.00009 -0.00009 -0.00010 -0.00005 -0.00005 -0.00007 0.00007 0.00006 0.00007 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00007 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00004 0.00000 0.00004 0.00003 0.00000 -0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00008 -0.00007 -0.00007 -0.00016 -0.00008 -0.00012 -0.00004 -0.00002 -0.00004 -0.00010 -0.00012 0.00002 0.00002 0.00004 0.00004 -0.00005 -0.00006 -0.00007 -0.00008 0.00000 0.00001 -0.00000 0.00000 0.00007 -0.00002 0.00008 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00005 0.00006 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -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 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00004 0.00004 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00013 0.00014 0.00014 0.00003 0.00010 0.00009 0.00012 0.00011 0.00000 0.00003 0.00002 -0.00004 -0.00003 0.00004 0.00005 -0.00013 0.00001 -0.00004 -0.00005 0.00011 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00006 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00005 0.00007 0.00004 0.00006 0.00003 0.00001 0.00001 0.00003 -0.00000 0.00001 0.00003 -0.00000 0.00001 0.00008 0.00009 0.00009 0.00007 0.00008 0.00009 0.00008 0.00009 0.00009 -0.00008 -0.00012 -0.00012 -0.00010 -0.00015 -0.00014 -0.00014 -0.00009 -0.00012 -0.00006 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00006 -0.00005 -0.00007 0.00000 -0.00000 0.00001 -0.00000 0.00006 0.00000 0.00008 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 3.34104 2.70457 1.82490 2.57474 2.75461 2.53711 2.49699 2.51121 2.57357 2.96886 2.91729 2.91097 2.89256 2.88911 2.92713 2.91957 2.06333 2.06581 2.85631 2.53595 2.06803 2.06695 2.05297 2.05864 2.06729 2.06568 2.06568 2.06797 2.06741 2.06432 2.76910 2.05420 2.66286 2.66154 2.03555 2.62695 2.04953 2.63055 2.03911 2.03863 2.62851 2.04598 2.62797 2.04619 1.89853 2.12234 1.90920 2.24289 1.79320 1.79048 1.77196 1.90640 1.99267 1.91777 1.97075 1.90054 1.98655 1.99066 1.81648 1.80065 1.93657 1.93675 1.84335 1.94491 1.91879 1.96190 1.92428 1.87126 1.89372 2.12024 2.26906 1.84223 1.93999 1.95297 1.91617 1.95228 1.86150 1.96875 1.86492 1.88487 1.94228 1.90050 1.90062 1.96029 1.90964 1.94088 1.88225 1.88547 1.88279 1.93759 1.91515 1.96105 1.88014 1.89168 1.87542 2.27843 2.02670 1.97797 2.04956 2.18525 2.04832 1.92834 2.14380 2.21094 2.12946 2.08006 2.07367 2.11751 2.10947 2.05621 2.00342 2.12551 2.15423 2.07221 2.10502 2.10595 2.08292 2.09801 2.10225 2.08373 2.08351 2.11595 -1.26463 0.79526 2.90817 3.02420 0.01304 -1.71718 0.42259 2.46487 1.26697 -2.87644 -0.83416 -0.01672 3.13953 -3.01626 0.13999 -0.00551 3.12944 0.01236 3.13860 -0.00405 -3.13888 2.83141 0.66510 -1.40995 0.80648 -1.35983 2.84830 -1.32579 2.79108 0.71603 -0.64377 -2.77904 1.43196 1.37280 -0.76247 -2.83466 -2.78490 1.36302 -0.70917 0.92231 3.01196 -1.19312 -1.00729 1.08237 -3.12271 3.10905 -1.08448 0.99363 1.00634 3.08265 -1.11526 3.01888 -1.18801 0.89727 -1.12914 0.94716 3.03244 -2.61792 0.50595 -0.45431 2.66956 1.62063 -1.53869 -1.22905 2.95828 0.86310 2.91062 0.81476 -1.28042 0.91950 -1.17635 3.01165 0.37583 -1.70074 2.50328 2.50017 0.42360 -1.65557 -1.69625 2.51037 0.43120 0.05599 2.14832 -2.07190 -3.06586 -0.97353 1.08943 3.11877 -0.00695 -0.04477 3.11270 3.13497 -0.01878 -0.02215 3.10728 3.13348 -0.00616 0.00307 -3.13656 -3.13363 0.00391 -0.00420 3.13335 -0.00036 -3.14104 3.13928 -0.00140 0.00261 3.14124 -3.13506 0.00357 -3.14065 -0.00138 0.00003 3.13930 3.13954 0.00027 0.00092 -3.13835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000458 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.063479e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.768 1.4312 0.9657 1.3625 1.4577 1.3426 1.3214 1.3289 1.3619 1.571 1.5438 1.5404 1.5307 1.5289 1.549 1.545 1.0919 1.0932 1.5115 1.342 1.0944 1.0938 1.0864 1.0894 1.094 1.0931 1.0931 1.0943 1.094 1.0924 1.4653 1.087 1.4091 1.4084 1.0772 1.3901 1.0846 1.392 1.079 1.0788 1.391 1.0827 1.3907 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.7765 121.6015 109.3893 128.5083 102.7431 102.5876 101.5261 109.228 114.171 109.8811 112.9156 108.8928 113.8201 114.0563 104.0775 103.1695 110.9578 110.9673 105.6171 111.435 109.9384 112.4091 110.252 107.2152 108.5018 121.4804 130.0083 105.552 111.1555 111.8947 109.7876 111.8575 106.6563 112.8009 106.8514 107.9958 111.2832 108.8915 108.898 112.3161 109.414 111.2037 107.8452 108.0292 107.877 111.0153 109.7302 112.3591 107.7245 108.3854 107.4544 130.5446 116.1214 113.3287 117.4302 125.2064 117.3599 110.4853 122.8306 126.678 122.0089 119.1789 118.8121 121.3239 120.8644 117.8113 114.7869 121.783 123.4289 118.7299 120.6088 120.6612 119.3435 120.207 120.4493 119.3892 119.3772 121.2335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -72.4649 45.5572 166.618 173.2721 0.7415 -98.3924 24.2058 141.2202 72.5919 -164.8099 -47.7955 -0.9557 179.8836 -172.8214 8.0178 -0.3084 179.3033 0.7104 179.8311 -0.2383 -179.8428 162.2272 38.1073 -80.7844 46.2062 -77.9136 163.1946 -75.9631 159.9171 41.0253 -36.8825 -159.2253 82.0471 78.6582 -43.6846 -162.4121 -159.5594 78.0977 -40.6298 52.8479 172.5761 -68.3564 -57.7104 62.0178 -178.9146 178.1377 -62.1341 56.9334 57.6578 176.6215 -63.9009 172.9675 -68.0689 51.4087 -64.6949 54.2688 173.7463 -149.9972 28.986 -26.0326 152.9506 92.8525 -88.1643 -70.4214 169.4967 49.4513 166.7644 46.6825 -73.3629 52.682 -67.3999 172.5547 21.5288 -97.4504 143.4218 143.245 24.2658 -94.862 -97.1924 143.8284 24.7007 3.2127 123.097 -118.7044 -175.6552 -55.7709 62.4278 178.7003 -0.3929 -2.5587 178.3481 179.6189 -1.0775 -1.2678 178.0359 179.5345 -0.3531 0.1751 -179.7125 -179.5417 0.2277 -0.2376 179.5318 -0.021 -179.968 179.867 -0.08 0.1463 179.9795 -179.63 0.2032 -179.946 -0.079 0.001 179.868 179.8845 0.0174 0.0517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522530945 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.786712 0.000000 8.482718 2.942544 0.000000 7.842544 4.055151 1.335591 0.000000 8.071564 4.243204 2.174547 2.242957 0.000000 9.100456 2.489157 3.811864 4.525755 5.759248 0.000000 8.387886 1.404820 2.473671 3.328903 4.255068 1.555003 0.000000 8.535660 3.689423 4.098174 4.364482 6.054313 1.536011 2.399956 0.000000 6.922640 2.457317 2.825505 3.126798 4.211451 2.392816 1.514060 2.421583 0.000000 7.036538 3.690025 3.708477 3.675836 5.300667 2.461852 2.438715 1.541548 1.502765 0.000000 9.059580 2.341205 1.443380 2.421077 3.574553 2.549978 1.540380 3.031854 2.491379 3.150307 0.000000 9.022078 2.875175 4.988789 5.725476 6.689428 1.530692 2.518761 2.507057 2.993372 3.149768 3.878333 0.000000 10.597035 3.184441 4.366781 5.228979 6.428821 1.522417 2.579353 2.548534 3.777819 3.804918 2.931481 2.484112 0.000000 5.986603 2.848200 3.207113 3.393413 3.867449 3.591805 2.499516 3.718072 1.334811 2.567376 3.377320 3.866867 4.964890 0.000000 4.525554 4.292200 4.320822 4.120472 4.549413 4.813188 3.898914 4.615757 2.515653 3.193694 4.682039 4.942791 6.261612 1.462310 0.000000 8.588292 3.104204 1.332261 2.180110 1.312350 4.703101 3.212925 5.221482 3.559792 4.729101 2.500208 5.659835 5.244104 3.500020 4.552975 0.000000 3.983911 4.986036 5.331772 5.222684 5.138417 5.879433 4.925335 5.864286 3.701769 4.511501 5.789523 5.763315 7.319066 2.460354 1.398909 5.265532 0.000000 3.987077 5.306077 4.820308 4.264473 5.140898 5.316715 4.599780 4.704660 3.103672 3.165521 5.185587 5.597738 6.756234 2.522173 1.397422 5.286674 2.392378 0.000000 7.585440 4.633821 2.059697 1.307029 1.345327 5.588333 4.222433 5.540106 3.912717 4.681623 3.443839 6.648408 6.338852 3.740663 4.240433 2.063712 5.079928 4.476228 0.000000 2.701389 6.364584 6.517033 6.218341 6.143530 7.106881 6.231141 6.919704 4.912019 5.486579 7.046437 6.949414 8.580602 3.748093 2.431049 6.455514 1.384115 2.776136 5.972820 0.000000 2.699936 6.620001 6.100196 5.428933 6.141662 6.646396 5.975067 5.962113 4.474531 4.437691 6.554515 6.813582 8.103373 3.787499 2.426467 6.470134 2.767907 1.385708 5.460258 2.410219 0.000000 1.732460 7.061193 6.836006 6.295916 6.580853 7.425862 6.663709 6.948981 5.211831 5.443308 7.363311 7.398806 8.915130 4.254286 2.793098 6.973490 2.387605 2.392736 6.129838 1.386403 1.385421 0.000000 8.813518 4.519994 5.186891 5.408777 7.114938 2.184678 3.351513 1.090600 3.273566 2.198902 4.099664 2.616477 2.999619 4.473698 5.205395 6.292884 6.393759 5.191702 6.575960 7.353165 6.329401 7.312873 0.000000 9.134008 4.209263 3.997104 4.155851 6.058205 2.172720 2.862768 1.092078 3.063325 2.176646 2.921871 3.429339 2.640618 4.375661 5.276439 5.248966 6.598099 5.227784 5.428751 7.634829 6.478582 7.571078 1.747067 0.000000 6.443801 4.359534 4.685254 4.581764 6.078744 3.130893 3.277373 2.201356 2.149598 1.092337 4.194282 3.351049 4.542054 2.835662 3.055299 5.598264 4.256296 2.877089 5.462232 5.066759 3.970686 4.935971 2.380214 2.986404 0.000000 6.923979 4.398414 3.629731 3.229011 5.125021 3.293558 3.094801 2.180355 2.158161 1.092391 3.327962 4.192523 4.445140 3.031454 3.423853 4.745154 4.816510 3.033946 4.262752 5.659556 4.233721 5.408217 2.836164 2.318064 1.748055 0.000000 9.245764 3.294918 2.042199 2.497823 4.191591 2.679425 2.190357 2.665868 2.843079 2.963539 1.087322 4.170376 2.937805 3.913355 5.059072 3.310447 6.303447 5.285888 3.734693 7.470664 6.627094 7.598163 3.701305 2.200084 4.053845 2.905048 0.000000 10.065748 2.485314 2.070064 3.223960 3.982522 2.935459 2.169623 3.727640 3.434879 4.124046 1.090209 4.200961 2.794370 4.260730 5.634835 2.764298 6.646897 6.236376 4.101665 7.949177 7.605913 8.358075 4.719345 3.548283 5.148320 4.366612 1.755412 0.000000 8.043675 3.078288 5.111945 5.704247 6.590610 2.199738 2.741760 2.768016 2.666847 2.877431 4.235909 1.092603 3.461820 3.280106 4.149273 5.709003 4.873312 4.831211 6.517417 5.993286 5.960751 6.455514 2.848191 3.825067 2.793401 3.969438 4.569597 4.751054 0.000000 9.600444 3.930032 5.894745 6.560033 7.692998 2.158505 3.468294 2.752297 3.869391 3.660775 4.692895 1.091065 2.733260 4.807218 5.757302 6.662317 6.596388 6.257910 7.564194 7.695331 7.407510 8.045182 2.429847 3.611477 3.710925 4.661677 4.799499 4.975842 1.756537 0.000000 9.604765 2.674328 5.256803 6.178163 6.830569 2.189335 2.853605 3.476468 3.600818 4.077860 4.176890 1.091607 2.722607 4.284495 5.453944 5.721988 6.103762 6.300379 6.997892 7.348922 7.516066 7.966900 3.667370 4.299233 4.329644 5.104857 4.667842 4.273748 1.765214 1.753134 0.000000 11.076931 2.940312 4.560445 5.619786 6.467160 2.173828 2.842684 3.499059 4.233204 4.580195 3.207345 2.766184 1.091838 5.254010 6.638845 5.199399 7.562146 7.316247 6.600392 8.883532 8.674718 9.367957 3.976185 3.671253 5.304488 5.275662 3.510527 2.770912 3.770232 3.142586 2.554824 0.000000 11.139828 4.135698 5.402476 6.174918 7.486434 2.158968 3.518976 2.850410 4.533271 4.293686 3.965842 2.687116 1.091625 5.749589 6.954943 6.321794 8.013303 7.362632 7.330415 9.223517 8.661651 9.500933 2.901262 2.949300 4.868100 4.959083 3.820851 3.860187 3.717191 2.479850 2.988302 1.758486 0.000000 10.901188 3.646998 4.060036 4.840800 6.193626 2.188831 2.886729 2.785750 4.070653 4.010197 2.647273 3.459208 1.091004 5.298275 6.583187 5.048570 7.733302 6.957972 6.007108 8.979297 8.316487 9.225099 3.376192 2.437690 4.894772 4.399573 2.386032 2.412550 4.342317 3.719982 3.763143 1.765483 1.753328 0.000000 8.413846 0.964265 3.719900 4.704766 4.808912 2.742105 1.942884 3.916573 2.557454 3.797135 3.191609 2.605887 3.639514 2.709515 4.038865 3.801741 4.557489 5.164417 5.207209 5.922770 6.405228 6.714864 4.596074 4.634893 4.241392 4.642231 4.067636 3.431809 2.570685 3.681498 2.302127 3.399149 4.442527 4.293268 0.000000 6.473665 2.468072 3.191818 3.653767 3.508166 3.964176 2.673896 4.440608 2.076854 3.508785 3.497030 4.153986 5.187239 1.086354 2.148750 3.083441 2.623917 3.408919 3.767729 3.995140 4.551468 4.773985 5.241827 5.075365 3.847937 4.003634 4.273541 4.182723 3.655861 5.191100 4.299382 5.253812 6.055483 5.552696 2.282458 0.000000 9.236954 2.813797 2.122798 3.206636 2.134049 4.800611 3.357992 5.605593 4.000274 5.286111 2.834613 5.611580 5.188861 3.929542 5.103060 1.077568 5.665855 6.016821 3.119697 6.923809 7.213750 7.602301 6.643950 5.710808 6.131738 5.480469 3.807046 2.754288 5.743100 6.638090 5.467364 4.920812 6.275573 5.095958 3.507453 3.283282 0.000000 4.830090 4.661901 5.408015 5.536502 5.114970 5.929523 4.907737 6.187482 3.937680 4.991153 5.841643 5.692385 7.295485 2.653918 2.149766 5.140151 1.083050 3.378310 5.332207 2.128802 3.850867 3.364470 6.750639 6.964446 4.830219 5.435986 6.512510 6.568913 4.844445 6.591992 5.838433 7.382776 8.025123 7.780074 4.139203 2.386723 5.341960 0.000000 4.819842 5.277847 4.471413 3.787939 5.110520 4.918153 4.329392 4.075675 2.893200 2.566918 4.733451 5.423499 6.277485 2.773293 2.156927 5.179364 3.381863 1.079816 4.242210 3.855097 2.120110 3.359977 4.578821 4.442483 2.431275 2.146925 4.631027 5.819163 4.804080 6.009061 6.233982 6.952877 6.850288 6.360710 5.286547 3.777326 5.993875 4.286901 0.000000 7.258397 5.641175 3.098527 2.084055 2.134823 6.470377 5.163031 6.242625 4.646672 5.249673 4.427910 7.511917 7.280269 4.364879 4.538566 3.105845 5.305404 4.529631 1.078733 5.979070 5.292036 5.965280 7.228566 6.099073 5.926182 4.674002 4.577182 5.129836 7.298578 8.395866 7.930361 7.610419 8.233987 6.920605 6.151324 4.490554 4.132605 5.689706 4.304953 0.000000 2.854415 7.031266 7.353429 7.124779 6.800234 7.957138 7.059814 7.878622 5.824171 6.487590 7.914222 7.684844 9.415895 4.602981 3.407381 7.149426 2.142784 3.857532 6.772950 1.081416 3.392373 2.150546 8.294952 8.631650 6.051981 6.714526 8.413718 8.761119 6.707008 8.437900 7.982932 9.639943 10.061799 9.864191 6.517802 4.667309 7.523082 2.449577 4.936406 6.767007 0.000000 2.850861 7.440095 6.684338 5.861464 6.792118 7.217500 6.655548 6.337826 5.160389 4.857547 7.121931 7.469958 8.633639 4.660581 3.401957 7.169515 3.849210 2.141126 5.948034 3.391898 1.081422 2.148761 6.629273 6.745535 4.363938 4.471950 7.044424 8.200427 6.660393 7.972020 8.259492 9.297908 9.133860 8.771324 7.286469 5.499271 7.990426 4.932129 2.433505 5.650967 4.288883 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4377033 0.1506812 0.1281098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.838338 0.000000 8.488222 2.923011 0.000000 7.826521 4.071352 1.362501 0.000000 8.089160 4.234909 2.194821 2.260441 0.000000 9.325773 2.516485 3.867331 4.652158 5.851036 0.000000 8.481125 1.431198 2.504825 3.398949 4.327391 1.571049 0.000000 8.773477 3.716667 4.228507 4.578125 6.236267 1.543763 2.412598 0.000000 7.029045 2.483875 2.932312 3.273866 4.395321 2.429009 1.528861 2.433876 0.000000 7.230348 3.704735 3.965935 4.041835 5.629700 2.460545 2.467525 1.544967 1.511498 0.000000 9.096163 2.350759 1.457682 2.462256 3.611224 2.570667 1.548968 3.098668 2.536048 3.304674 0.000000 9.364447 2.872316 5.038123 5.864332 6.779184 1.540424 2.536751 2.524582 3.051830 3.103637 3.894289 0.000000 10.802045 3.237675 4.374695 5.297948 6.451584 1.530667 2.603928 2.562483 3.814953 3.829434 2.926981 2.498560 0.000000 6.036302 2.883459 3.150420 3.323865 3.906107 3.669308 2.506209 3.754789 1.341963 2.587193 3.323553 4.036306 5.024108 0.000000 4.573713 4.316708 4.289608 4.072048 4.597021 4.928668 3.925396 4.709429 2.550414 3.266925 4.656509 5.158100 6.355516 1.465341 0.000000 8.612219 3.075818 1.342588 2.207609 1.328879 4.750020 3.258785 5.348435 3.703110 4.984789 2.522782 5.691066 5.233667 3.518892 4.580789 0.000000 4.022497 5.000497 4.934106 4.707702 4.607346 6.096011 4.933398 6.049419 3.751794 4.652952 5.570127 6.235340 7.473791 2.456680 1.409126 4.861289 0.000000 4.028539 5.346818 5.185974 4.749409 5.699759 5.362764 4.673968 4.750303 3.152452 3.205865 5.399138 5.583055 6.827964 2.551583 1.408425 5.712489 2.406969 0.000000 7.578368 4.653086 2.096817 1.321359 1.361880 5.726297 4.313461 5.771961 4.106043 5.072897 3.496620 6.799923 6.407995 3.736072 4.247562 2.099869 4.481357 5.086119 0.000000 2.733884 6.380664 6.187861 5.778570 5.681742 7.342262 6.259521 7.140015 4.978936 5.657791 6.873592 7.425471 8.760559 3.755684 2.448394 6.115465 1.390115 2.794173 5.447576 0.000000 2.733487 6.656140 6.390940 5.811632 6.603485 6.740315 6.054320 6.069058 4.538703 4.531548 6.733978 6.881418 8.212008 3.815356 2.441290 6.815394 2.780414 1.392026 5.957123 2.423785 0.000000 1.767979 7.082207 6.808191 6.247366 6.583303 7.601988 6.717427 7.130834 5.278992 5.590029 7.360866 7.689291 9.068823 4.268624 2.805738 6.974441 2.392915 2.401874 6.102711 1.390952 1.390668 0.000000 9.203583 4.560235 5.319385 5.641560 7.317512 2.192567 3.379483 1.091866 3.330878 2.205729 4.154318 2.662016 2.979101 4.592365 5.403961 6.425047 6.769939 5.253893 6.837217 7.775269 6.486841 7.636182 0.000000 9.239247 4.204306 4.051074 4.271219 6.149839 2.174681 2.821872 1.093182 2.994780 2.179729 2.929752 3.456631 2.675359 4.285683 5.235928 5.302910 6.562864 5.250146 5.557615 7.643525 6.541693 7.617267 1.758904 0.000000 6.854884 4.249211 4.924489 4.995105 6.426123 3.032173 3.224315 2.192013 2.145272 1.094356 4.297343 3.153754 4.471068 2.908544 3.266838 5.825402 4.633098 2.961718 5.916961 5.497791 4.173091 5.291909 2.394503 3.026230 0.000000 6.917773 4.509907 4.070821 3.784766 5.625505 3.357588 3.213249 2.200815 2.170713 1.093782 3.643313 4.172322 4.562105 2.976175 3.345815 5.178745 4.725966 3.007552 4.826928 5.586119 4.218859 5.361039 2.799125 2.371769 1.755038 0.000000 9.263687 3.311488 2.055048 2.531759 4.223409 2.723164 2.191156 2.756415 2.855541 3.134789 1.086388 4.218357 2.964674 3.815498 4.994915 3.331322 6.047013 5.483951 3.779719 7.263288 6.797612 7.572180 3.774940 2.235228 4.210064 3.242098 0.000000 10.097626 2.488118 2.071908 3.253591 3.994652 2.901431 2.163044 3.749383 3.466272 4.232986 1.089386 4.147826 2.731852 4.223872 5.616563 2.762715 6.441577 6.434864 4.135172 7.781261 7.775218 8.353696 4.711689 3.546237 5.180955 4.656922 1.770207 0.000000 8.421324 3.046859 5.174809 5.861264 6.712419 2.202142 2.743750 2.777856 2.716923 2.799592 4.253119 1.093962 3.472864 3.477783 4.402580 5.763560 5.453699 4.775436 6.698762 6.564573 6.006768 6.785397 2.914269 3.830720 2.554190 3.886406 4.611792 4.705620 0.000000 10.009481 3.932926 5.954353 6.719017 7.793388 2.164992 3.486888 2.768539 3.924408 3.606718 4.713820 1.093109 2.742546 4.978263 5.993109 6.698769 7.134124 6.228607 7.735029 8.255089 7.479371 8.390187 2.467983 3.663178 3.513838 4.613370 4.859824 4.921574 1.767640 0.000000 9.922195 2.646885 5.239816 6.246040 6.838062 2.187659 2.853419 3.487126 3.648545 4.031980 4.148223 1.093112 2.727112 4.449715 5.656244 5.676972 6.566538 6.279417 7.069600 7.809367 7.566543 8.234144 3.706042 4.314049 4.125815 5.099501 4.675620 4.173089 1.769708 1.767309 0.000000 11.252369 2.977778 4.489846 5.608019 6.397529 2.177588 2.849157 3.510030 4.262038 4.593433 3.146294 2.785765 1.094325 5.310096 6.721059 5.101434 7.700968 7.374944 6.580188 9.040765 8.762319 9.496223 3.969752 3.688666 5.205346 5.388755 3.484705 2.639434 3.783812 3.165545 2.565353 0.000000 11.407050 4.170180 5.431428 6.280395 7.527083 2.161134 3.539787 2.871252 4.570501 4.304216 3.977714 2.680641 1.094029 5.826256 7.078345 6.320937 8.256728 7.410705 7.432266 9.498323 8.767057 9.707922 2.877398 3.031939 4.778592 5.044662 3.879739 3.807984 3.712990 2.467748 2.974486 1.767317 0.000000 11.034939 3.726255 4.082862 4.899190 6.228807 2.192811 2.916594 2.781959 4.093592 4.052184 2.661787 3.471325 1.092392 5.308908 6.621101 5.065355 7.751360 7.057260 6.069552 9.026558 8.433414 9.311194 3.319818 2.445773 4.869045 4.557137 2.413262 2.406119 4.349027 3.721688 3.770212 1.773405 1.762713 0.000000 8.481672 0.965694 3.704180 4.724030 4.805412 2.785251 1.967391 3.936388 2.567463 3.758303 3.202401 2.630536 3.720641 2.779939 4.085453 3.778404 4.711751 5.114352 5.231032 6.051325 6.370312 6.753915 4.645478 4.625684 4.057652 4.664375 4.084474 3.435017 2.545501 3.710363 2.331642 3.486872 4.503040 4.384824 0.000000 6.493665 2.492610 2.924273 3.354267 3.296728 4.027872 2.639390 4.455078 2.065678 3.514093 3.319634 4.356126 5.221205 1.087036 2.142533 2.881121 2.557570 3.456719 3.501066 3.947412 4.582826 4.761851 5.349011 4.943212 3.892379 3.958239 4.059895 4.038929 3.901739 5.395951 4.513335 5.290032 6.116982 5.518456 2.419684 0.000000 9.265313 2.767355 2.128601 3.233697 2.153189 4.799003 3.381535 5.677134 4.111107 5.467359 2.847491 5.576525 5.139154 3.968060 5.141969 1.077162 5.356438 6.362711 3.155651 6.658214 7.496360 7.609873 6.710563 5.728975 6.246739 5.839354 3.820595 2.746322 5.729001 6.601378 5.357310 4.786477 6.220521 5.094259 3.464411 3.165290 0.000000 4.869687 4.665101 4.708584 4.677209 4.088945 6.184921 4.880982 6.388600 3.974743 5.134709 5.452464 6.316327 7.462219 2.636762 2.156875 4.356470 1.084563 3.393148 4.277099 2.135861 3.864940 3.372338 7.184801 6.891621 5.227210 5.326727 6.091047 6.196879 5.619099 7.298486 6.475554 7.538932 8.315497 7.753767 4.394675 2.266600 4.713766 0.000000 4.855642 5.338072 5.195798 4.773127 6.087576 4.854772 4.434465 4.000860 2.933260 2.494438 5.166752 5.142902 6.292689 2.819852 2.169632 5.944859 3.398884 1.079049 5.367123 3.872722 2.122191 3.366754 4.394607 4.478914 2.187810 2.182602 5.079779 6.215366 4.409520 5.656073 5.976319 6.965244 6.775046 6.494224 5.166006 3.870552 6.604700 4.305369 0.000000 7.250086 5.664666 3.136996 2.100330 2.153431 6.630046 5.261117 6.505997 4.850412 5.679094 4.483231 7.695949 7.365846 4.366590 4.554735 3.141904 4.645178 5.229917 1.078793 5.373163 5.888025 5.941637 7.535478 6.252690 6.465028 5.265438 4.627224 5.165134 7.518674 8.606393 8.030174 7.602903 8.360661 6.990483 6.180868 4.234113 4.169022 4.546728 5.577560 0.000000 2.875945 7.044578 6.848867 6.464177 6.033394 8.238126 7.078770 8.136140 5.894965 6.680974 7.646159 8.285120 9.624761 4.610086 3.427815 6.591647 2.153443 3.876861 5.945196 1.082690 3.405010 2.154748 8.797302 8.636219 6.537892 6.632443 8.108411 8.495506 7.427829 9.150941 8.576802 9.826009 10.397761 9.897622 6.699990 4.604035 7.073313 2.464155 4.955354 5.800728 0.000000 2.871624 7.485610 7.174083 6.518258 7.516940 7.271688 6.757591 6.414628 5.229469 4.930710 7.425126 7.408420 8.728036 4.698320 3.420315 7.715533 3.863206 2.151022 6.757818 3.403726 1.082798 2.152354 6.696650 6.848739 4.477744 4.498638 7.360159 8.488316 6.540280 7.883111 8.184708 9.371048 9.191533 8.924695 7.207935 5.552583 8.432384 4.947721 2.440326 6.628787 4.297984 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305073 0.1485061 0.1231961 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= 629 627 627 628 629 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1935.8376618730 42 42 42 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 -0.0513209975 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 634 A 612 A 612 969 634 84 84 1939.6416820495 42 42 42 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 -0.0517723543 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 634 A 612 A 612 969 634 84 84 1936.8130307050 42 42 42 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 -0.0515507708 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 634 A 612 A 612 969 634 84 84 1937.6673865604 42 42 42 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 -0.0516038492 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 634 A 612 A 612 969 634 84 84 1937.9713632874 42 42 42 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 -0.0516015339 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 634 A 612 A 612 969 634 84 84 1938.0920212042 42 42 42 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 -0.0516221987 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 634 A 612 A 612 969 634 84 84 1938.2578630985 42 42 42 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 -0.0516481293 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 634 A 612 A 612 969 634 84 84 1937.8374926409 42 42 42 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 -0.0516322039 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 634 A 612 A 612 969 634 84 84 1937.9581610505 42 42 42 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 -0.0516787550 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 634 A 612 A 612 969 634 84 84 1938.3819537241 42 42 42 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 -0.0517053673 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 634 A 612 A 612 969 634 84 84 1938.4626594647 42 42 42 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 -0.0517144558 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 634 A 612 A 612 969 634 84 84 1938.5376578202 42 42 42 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 -0.0517236974 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 634 A 612 A 612 969 634 84 84 1939.3975677389 42 42 42 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 -0.0518695747 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 634 A 612 A 612 969 634 84 84 1938.8596643740 42 42 42 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 -0.0517771259 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 634 A 612 A 612 969 634 84 84 1938.8400592694 42 42 42 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 -0.0517671546 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 634 A 612 A 612 969 634 84 84 1942.4281930089 42 42 42 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 -0.0522451241 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 634 A 612 A 612 969 634 84 84 1960.5485604091 42 42 42 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 -0.0543525329 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 634 A 612 A 612 969 634 84 84 1950.8495552952 42 42 42 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 -0.0534017484 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 634 A 612 A 612 969 634 84 84 1941.7174226182 42 42 42 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 -0.0521204446 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 634 A 612 A 612 969 634 84 84 1938.8866732500 42 42 42 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 -0.0517795600 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 634 A 612 A 612 969 634 84 84 1940.6905743082 42 42 42 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 -0.0518383713 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 634 A 612 A 612 969 634 84 84 1939.8055791385 42 42 42 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 -0.0521127237 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 634 A 612 A 612 969 634 84 84 1940.5093636520 42 42 42 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 -0.0520963792 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 634 A 612 A 612 969 634 84 84 1938.9225643265 42 42 42 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 -0.0517849726 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 634 A 612 A 612 969 634 84 84 1939.6025963023 42 42 42 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 -0.0518673810 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 634 A 612 A 612 969 634 84 84 1939.0413774913 42 42 42 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 -0.0518063833 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 634 A 612 A 612 969 634 84 84 1938.9979782016 42 42 42 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 -0.0517961909 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 634 A 612 A 612 969 634 84 84 1939.3134311525 42 42 42 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 -0.0518448952 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 634 A 612 A 612 969 634 84 84 1938.6096763446 42 42 42 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 -0.0517652554 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 634 A 612 A 612 969 634 84 84 1938.8479066654 42 42 42 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 -0.0517837088 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 634 A 612 A 612 969 634 84 84 1938.9030342649 42 42 42 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 -0.0517896244 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 634 A 612 A 612 969 634 84 84 1938.9926731948 42 42 42 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 -0.0517969633 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 634 A 612 A 612 969 634 84 84 1938.9800496989 42 42 42 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 -0.0517960482 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 634 A 612 A 612 969 634 84 84 1939.0975828103 42 42 42 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 -0.0518045466 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 634 A 612 A 612 969 634 84 84 1938.8487389999 42 42 42 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 -0.0517486532 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 634 A 612 A 612 969 634 84 84 1938.9554335762 42 42 42 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 -0.0517851843 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 634 A 612 A 612 969 634 84 84 1938.9578471121 42 42 42 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 -0.0517941274 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= 612 RedAO= T EigKep= 1.09D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.13D-07 NBFU= 608 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= 629 628 628 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.26848612714 -1359.51383629184 -0.245350164697 -1359.81544382547 -0.301607533625 -1359.83112077664 -0.015676951178 -1359.84070306946 -0.009582292819 -1359.84109964461 -0.000396575151 -1359.84114770771 -0.000048063099 -1359.84115035804 -0.000002650326 -1359.84115057320 -0.000000215159 -1359.84115060616 -0.000000032960 -1359.84115060805 -0.000000001890 -1359.84115060826 -0.000000000207 -1359.84115060824 0.000000000010 -1359.84115060834 -0.000000000099 -1359.84115060841 -0.000000000062 -1359.84115061 15 1.355440715118e+03 -7.103833141909e+03 2.429577764749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. 1.93544509e+00 -2.05340692e+00 5.64868668e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015406068 0.000410252 -0.002168312 -0.003163795 -0.004057277 0.013922543 -0.010800355 0.005006779 0.005390333 0.004715152 0.004850505 -0.017437946 0.007197410 -0.011891926 0.006549710 -0.003454234 0.003275378 -0.000287169 0.001135698 0.001466937 -0.010491473 -0.001374474 0.003175167 -0.005897759 0.002568650 0.000099751 -0.000175506 0.002985134 0.001211150 -0.003739113 -0.009071443 0.001908263 -0.003285196 0.001134157 0.005216729 0.003801140 -0.005142544 -0.000139635 -0.000902852 0.001594086 -0.002065629 0.001913738 -0.003565478 -0.000086215 0.001116391 -0.009771196 0.001740497 0.013561997 -0.000514180 -0.000983550 0.005187324 -0.002258002 0.000566997 -0.005681466 0.013599011 -0.010743556 -0.007967063 0.002224045 -0.000534254 0.004681033 0.000839737 0.000550806 -0.004941003 -0.007670842 -0.000093442 0.001051033 0.000011609 0.001066235 0.000512493 -0.000527219 -0.000737519 0.000057728 0.000916555 0.000170095 0.000902372 0.000314314 -0.000605746 -0.000497296 0.001195315 0.000479062 0.000546982 0.000846412 0.000306777 0.001862040 0.001149620 -0.001127222 -0.000378102 -0.000847861 0.001165048 -0.001300834 -0.000655495 -0.001743869 0.001219070 -0.000046533 -0.000657000 0.001854038 0.000202395 0.001994410 -0.000340868 0.000229348 -0.000955985 -0.000895669 0.000512193 0.000780719 0.001971608 -0.001046486 -0.000095731 0.000377047 -0.000374134 0.001198088 -0.000312977 -0.000732609 -0.000202730 0.001006833 -0.000363026 0.000115728 -0.000165458 0.000394352 -0.000153904 -0.000288520 0.001171133 0.000005043 0.000483725 0.001037515 0.000114773 -0.000814594 0.017437946 0.004449395 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1359.84522434529 -1359.84534359740 -0.000119252107 -1359.84534377137 -0.000000173970 -1359.84534497958 -0.000001208210 -1359.84534502143 -0.000000041846 -1359.84534503414 -0.000000012714 -1359.84534503484 -0.000000000698 -1359.84534503501 -0.000000000168 -1359.84534503484 0.000000000171 -1359.84534503503 -0.000000000194 -1359.84534504 10 1.354786943956e+03 -7.063198144289e+03 2.409652876769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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) PT355748.300S Mon Aug 16 00:48:59 2021 2.11121352e+00 -2.12284696e+00 1.32235632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1359.845345 4.797E-9 3.68E-6 -1.9020297,-3.9707002,5.8727299,-5.2350992,1.800907,-1.4489313 C01 [X(C17H20Cl1N3O1)] -1.9284899 2.2900987 -0.1325242 0.000007849 -0.000002281 0.000002515 0.000002721 -0.000003176 -0.000003446 -0.000004444 -0.000008131 -0.000005513 0.000007815 0.000004142 0.000006515 -0.000000227 0.000005632 -0.000001170 0.000003369 -0.000002013 0.000000113 0.000004171 -0.000001177 -0.000000744 -0.000002400 0.000004332 0.000002190 -0.000006679 0.000001881 -0.000003796 0.000006144 -0.000000294 0.000007541 0.000003234 0.000001408 -0.000004749 0.000000311 -0.000000083 -0.000003483 -0.000001447 0.000002245 -0.000001778 0.000001681 0.000001205 0.000002547 0.000000018 -0.000005036 0.000000072 0.000004958 -0.000000087 -0.000008601 -0.000003012 -0.000001221 0.000000017 -0.000000345 -0.000001059 0.000003001 -0.000015182 0.000001937 -0.000005395 0.000007953 -0.000002495 0.000001092 0.000006290 0.000003646 0.000003288 -0.000015504 -0.000003394 0.000004793 0.000001974 0.000001809 0.000001468 0.000000972 0.000002642 -0.000000594 -0.000001847 0.000002711 0.000000399 0.000005976 -0.000000149 0.000001629 -0.000000820 0.000000350 -0.000001240 -0.000000485 0.000001330 -0.000000958 0.000002148 0.000000410 0.000001612 0.000001346 0.000001108 0.000002673 -0.000001016 0.000001092 -0.000000023 -0.000000589 0.000001236 -0.000001900 0.000000751 0.000001039 -0.000000769 -0.000000564 0.000002408 -0.000002131 -0.000004485 -0.000001294 0.000000898 -0.000002178 0.000000103 0.000000921 -0.000003232 -0.000002371 -0.000002312 -0.000002286 -0.000002133 -0.000000575 -0.000001554 -0.000003517 0.000002106 -0.000000281 0.000000464 -0.000002116 -0.000002157 -0.000002166 0.000001545 0.000001051 -0.000001053 0.000004357 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triticonazole_Z CONF6 water EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triticonazole_Z CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/triticonazole_Z/water/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.768 1.4312 0.9657 1.3625 1.4577 1.3426 1.3214 1.3289 1.3619 1.571 1.5438 1.5404 1.5307 1.5289 1.549 1.545 1.0919 1.0932 1.5115 1.342 1.0944 1.0938 1.0864 1.0894 1.094 1.0931 1.0931 1.0943 1.094 1.0924 1.4653 1.087 1.4091 1.4084 1.0772 1.3901 1.0846 1.392 1.079 1.0788 1.391 1.0827 1.3907 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.7765 121.6015 109.3893 128.5083 102.7431 102.5876 101.5261 109.228 114.171 109.8811 112.9156 108.8928 113.8201 114.0563 104.0775 103.1695 110.9578 110.9673 105.6171 111.435 109.9384 112.4091 110.252 107.2152 108.5018 121.4804 130.0083 105.552 111.1555 111.8947 109.7876 111.8575 106.6563 112.8009 106.8514 107.9958 111.2832 108.8915 108.898 112.3161 109.414 111.2037 107.8452 108.0292 107.877 111.0153 109.7302 112.3591 107.7245 108.3854 107.4544 130.5446 116.1214 113.3287 117.4302 125.2064 117.3599 110.4853 122.8306 126.678 122.0089 119.1789 118.8121 121.3239 120.8644 117.8113 114.7869 121.783 123.4289 118.7299 120.6088 120.6612 119.3435 120.207 120.4493 119.3892 119.3772 121.2335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -72.4649 45.5572 166.618 173.2721 0.7415 -98.3924 24.2058 141.2202 72.5919 -164.8099 -47.7955 -0.9557 179.8836 -172.8214 8.0178 -0.3084 179.3033 0.7104 179.8311 -0.2383 -179.8428 162.2272 38.1073 -80.7844 46.2062 -77.9136 163.1946 -75.9631 159.9171 41.0253 -36.8825 -159.2253 82.0471 78.6582 -43.6846 -162.4121 -159.5594 78.0977 -40.6298 52.8479 172.5761 -68.3564 -57.7104 62.0178 -178.9146 178.1377 -62.1341 56.9334 57.6578 176.6215 -63.9009 172.9675 -68.0689 51.4087 -64.6949 54.2688 173.7463 -149.9972 28.986 -26.0326 152.9506 92.8525 -88.1643 -70.4214 169.4967 49.4513 166.7644 46.6825 -73.3629 52.682 -67.3999 172.5547 21.5288 -97.4504 143.4218 143.245 24.2658 -94.862 -97.1924 143.8284 24.7007 3.2127 123.097 -118.7044 -175.6552 -55.7709 62.4278 178.7003 -0.3929 -2.5587 178.3481 179.6189 -1.0775 -1.2678 178.0359 179.5345 -0.3531 0.1751 -179.7125 -179.5417 0.2277 -0.2376 179.5318 -0.021 -179.968 179.867 -0.08 0.1463 179.9795 -179.63 0.2032 -179.946 -0.079 0.001 179.868 179.8845 0.0174 0.0517 -179.8154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00286 0.00373 0.00405 0.00525 0.00543 0.00795 0.00982 0.01021 0.01230 0.01418 0.01720 0.01789 0.02158 0.02191 0.02303 0.02370 0.02426 0.02608 0.02629 0.02812 0.02878 0.03170 0.03497 0.03668 0.04025 0.04117 0.04255 0.04355 0.04447 0.04544 0.04593 0.04645 0.04838 0.05240 0.05802 0.05847 0.06190 0.06542 0.07015 0.07235 0.07286 0.07860 0.08130 0.08469 0.09401 0.10093 0.11104 0.11286 0.11591 0.11826 0.11939 0.11958 0.12198 0.12615 0.12690 0.13552 0.13939 0.14745 0.14952 0.15061 0.15234 0.15990 0.16573 0.17189 0.17774 0.18026 0.18387 0.19698 0.19827 0.20261 0.22127 0.22490 0.22630 0.23498 0.24515 0.24658 0.24898 0.25398 0.26992 0.27607 0.27810 0.29279 0.30762 0.31333 0.32369 0.32455 0.32915 0.33006 0.33107 0.33236 0.33345 0.33412 0.33686 0.34024 0.34082 0.34194 0.34471 0.34931 0.35389 0.35504 0.35776 0.36010 0.36166 0.36361 0.37148 0.37725 0.39405 0.39816 0.40631 0.41339 0.42127 0.45501 0.45878 0.48875 0.49662 0.50508 0.51640 0.55004 0.62777 Angle between quadratic step and forces= 67.32 degrees. 1 2 0.00010672 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.34100 2.70457 1.82490 2.57475 2.75462 2.53712 2.49701 2.51122 2.57358 2.96885 2.91729 2.91098 2.89254 2.88913 2.92712 2.91957 2.06333 2.06581 2.85632 2.53594 2.06803 2.06695 2.05298 2.05864 2.06729 2.06568 2.06568 2.06797 2.06742 2.06432 2.76909 2.05420 2.66286 2.66154 2.03554 2.62694 2.04953 2.63055 2.03911 2.03862 2.62852 2.04599 2.62798 2.04619 1.89851 2.12235 1.90920 2.24289 1.79321 1.79049 1.77196 1.90639 1.99266 1.91779 1.97075 1.90054 1.98654 1.99066 1.81649 1.80065 1.93658 1.93675 1.84337 1.94491 1.91879 1.96191 1.92426 1.87126 1.89371 2.12023 2.26907 1.84223 1.94003 1.95293 1.91616 1.95228 1.86150 1.96875 1.86491 1.88488 1.94226 1.90051 1.90063 1.96029 1.90963 1.94087 1.88225 1.88547 1.88281 1.93758 1.91515 1.96104 1.88015 1.89168 1.87543 2.27843 2.02670 1.97796 2.04954 2.18526 2.04832 1.92833 2.14380 2.21095 2.12946 2.08006 2.07366 2.11750 2.10948 2.05620 2.00341 2.12551 2.15424 2.07223 2.10502 2.10594 2.08294 2.09801 2.10224 2.08373 2.08353 2.11592 -1.26475 0.79512 2.90803 3.02417 0.01294 -1.71727 0.42247 2.46476 1.26697 -2.87648 -0.83419 -0.01668 3.13956 -3.01630 0.13994 -0.00538 3.12943 0.01240 3.13865 -0.00416 -3.13885 2.83140 0.66510 -1.40995 0.80645 -1.35985 2.84828 -1.32581 2.79108 0.71603 -0.64372 -2.77901 1.43199 1.37284 -0.76244 -2.83463 -2.78484 1.36306 -0.70912 0.92237 3.01202 -1.19304 -1.00724 1.08241 -3.12265 3.10909 -1.08445 0.99368 1.00632 3.08263 -1.11528 3.01885 -1.18803 0.89725 -1.12914 0.94717 3.03245 -2.61795 0.50590 -0.45435 2.66949 1.62058 -1.53876 -1.22909 2.95827 0.86309 2.91059 0.81476 -1.28042 0.91947 -1.17635 3.01165 0.37575 -1.70083 2.50318 2.50010 0.42352 -1.65565 -1.69633 2.51028 0.43111 0.05607 2.14845 -2.07178 -3.06576 -0.97339 1.08957 3.11891 -0.00686 -0.04466 3.11276 3.13494 -0.01881 -0.02213 3.10731 3.13347 -0.00616 0.00306 -3.13657 -3.13359 0.00397 -0.00415 3.13342 -0.00037 -3.14103 3.13927 -0.00140 0.00255 3.14123 -3.13513 0.00355 -3.14065 -0.00138 0.00002 3.13929 3.13958 0.00030 0.00090 -3.13837 0.00001 -0.00000 -0.00000 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00027 0.00029 0.00029 -0.00006 0.00007 0.00018 0.00023 0.00023 0.00003 0.00008 0.00008 -0.00004 0.00000 0.00010 0.00014 -0.00007 -0.00001 -0.00001 -0.00005 0.00005 -0.00002 0.00003 0.00001 0.00000 0.00005 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00005 -0.00004 -0.00002 -0.00006 -0.00005 -0.00002 -0.00006 -0.00005 0.00007 0.00007 0.00008 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 -0.00006 -0.00010 -0.00010 -0.00007 -0.00012 -0.00011 -0.00011 -0.00008 -0.00010 -0.00006 0.00002 0.00004 -0.00002 0.00000 0.00003 0.00004 0.00002 0.00002 -0.00006 -0.00009 -0.00004 -0.00007 0.00001 -0.00000 0.00000 -0.00001 0.00005 0.00001 0.00008 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00027 0.00029 0.00029 -0.00006 0.00007 0.00018 0.00023 0.00023 0.00003 0.00008 0.00008 -0.00004 0.00000 0.00010 0.00014 -0.00007 -0.00001 -0.00001 -0.00005 0.00005 -0.00002 0.00003 0.00001 0.00000 0.00005 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00005 -0.00004 -0.00002 -0.00006 -0.00005 -0.00002 -0.00006 -0.00005 0.00007 0.00007 0.00008 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 -0.00006 -0.00010 -0.00010 -0.00007 -0.00012 -0.00011 -0.00011 -0.00008 -0.00010 -0.00006 0.00002 0.00004 -0.00002 0.00000 0.00003 0.00004 0.00002 0.00002 -0.00006 -0.00009 -0.00004 -0.00007 0.00001 -0.00000 0.00000 -0.00001 0.00005 0.00001 0.00008 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 3.34105 2.70456 1.82490 2.57474 2.75461 2.53712 2.49699 2.51120 2.57358 2.96886 2.91728 2.91098 2.89255 2.88911 2.92713 2.91958 2.06333 2.06582 2.85630 2.53595 2.06803 2.06695 2.05297 2.05864 2.06729 2.06568 2.06568 2.06797 2.06741 2.06432 2.76910 2.05420 2.66286 2.66154 2.03555 2.62695 2.04953 2.63055 2.03910 2.03862 2.62851 2.04598 2.62798 2.04619 1.89853 2.12234 1.90920 2.24288 1.79320 1.79048 1.77196 1.90640 1.99268 1.91776 1.97075 1.90054 1.98656 1.99066 1.81647 1.80065 1.93656 1.93676 1.84335 1.94490 1.91880 1.96190 1.92427 1.87126 1.89372 2.12023 2.26907 1.84222 1.93999 1.95296 1.91617 1.95228 1.86150 1.96876 1.86492 1.88487 1.94229 1.90048 1.90063 1.96029 1.90965 1.94088 1.88225 1.88547 1.88279 1.93759 1.91515 1.96105 1.88014 1.89168 1.87543 2.27842 2.02669 1.97798 2.04957 2.18524 2.04832 1.92834 2.14380 2.21094 2.12946 2.08006 2.07367 2.11751 2.10946 2.05621 2.00342 2.12552 2.15423 2.07221 2.10503 2.10595 2.08292 2.09802 2.10224 2.08372 2.08351 2.11595 -1.26448 0.79542 2.90833 3.02411 0.01301 -1.71709 0.42270 2.46499 1.26700 -2.87640 -0.83411 -0.01672 3.13956 -3.01620 0.14008 -0.00546 3.12943 0.01239 3.13859 -0.00411 -3.13887 2.83143 0.66511 -1.40995 0.80650 -1.35981 2.84831 -1.32577 2.79110 0.71604 -0.64377 -2.77903 1.43196 1.37280 -0.76247 -2.83466 -2.78490 1.36302 -0.70918 0.92231 3.01196 -1.19312 -1.00728 1.08237 -3.12271 3.10906 -1.08447 0.99363 1.00634 3.08264 -1.11527 3.01888 -1.18800 0.89727 -1.12915 0.94716 3.03243 -2.61795 0.50591 -0.45432 2.66954 1.62060 -1.53872 -1.22910 2.95822 0.86304 2.91057 0.81471 -1.28047 0.91946 -1.17641 3.01160 0.37581 -1.70076 2.50326 2.50015 0.42357 -1.65559 -1.69627 2.51034 0.43118 0.05601 2.14834 -2.07188 -3.06584 -0.97350 1.08946 3.11879 -0.00694 -0.04476 3.11270 3.13496 -0.01877 -0.02214 3.10731 3.13350 -0.00613 0.00307 -3.13655 -3.13366 0.00388 -0.00419 3.13335 -0.00036 -3.14104 3.13927 -0.00140 0.00260 3.14124 -3.13506 0.00358 -3.14066 -0.00138 0.00002 3.13929 3.13956 0.00028 0.00092 -3.13835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000541 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.161118e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.768 1.4312 0.9657 1.3625 1.4577 1.3426 1.3214 1.3289 1.3619 1.571 1.5438 1.5404 1.5307 1.5289 1.549 1.545 1.0919 1.0932 1.5115 1.342 1.0944 1.0938 1.0864 1.0894 1.094 1.0931 1.0931 1.0943 1.094 1.0924 1.4653 1.087 1.4091 1.4084 1.0772 1.3901 1.0846 1.392 1.079 1.0788 1.391 1.0827 1.3907 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.7765 121.6015 109.3893 128.5083 102.7431 102.5876 101.5261 109.228 114.171 109.8811 112.9156 108.8928 113.8201 114.0563 104.0775 103.1695 110.9578 110.9673 105.6171 111.435 109.9384 112.4091 110.252 107.2152 108.5018 121.4804 130.0083 105.552 111.1555 111.8947 109.7876 111.8575 106.6563 112.8009 106.8514 107.9958 111.2832 108.8915 108.898 112.3161 109.414 111.2037 107.8452 108.0292 107.877 111.0153 109.7302 112.3591 107.7245 108.3854 107.4544 130.5446 116.1214 113.3287 117.4302 125.2064 117.3599 110.4853 122.8306 126.678 122.0089 119.1789 118.8121 121.3239 120.8644 117.8113 114.7869 121.783 123.4289 118.7299 120.6088 120.6612 119.3435 120.207 120.4493 119.3892 119.3772 121.2335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -72.4649 45.5572 166.618 173.2721 0.7415 -98.3924 24.2058 141.2202 72.5919 -164.8099 -47.7955 -0.9557 179.8836 -172.8214 8.0178 -0.3084 179.3033 0.7104 179.8311 -0.2383 -179.8428 162.2272 38.1073 -80.7844 46.2062 -77.9136 163.1946 -75.9631 159.9171 41.0253 -36.8825 -159.2253 82.0471 78.6582 -43.6846 -162.4121 -159.5594 78.0977 -40.6298 52.8479 172.5761 -68.3564 -57.7104 62.0178 -178.9146 178.1377 -62.1341 56.9334 57.6578 176.6215 -63.9009 172.9675 -68.0689 51.4087 -64.6949 54.2688 173.7463 -149.9972 28.986 -26.0326 152.9506 92.8525 -88.1643 -70.4214 169.4967 49.4513 166.7644 46.6825 -73.3629 52.682 -67.3999 172.5547 21.5288 -97.4504 143.4218 143.245 24.2658 -94.862 -97.1924 143.8284 24.7007 3.2127 123.097 -118.7044 -175.6552 -55.7709 62.4278 178.7003 -0.3929 -2.5587 178.3481 179.6189 -1.0775 -1.2678 178.0359 179.5345 -0.3531 0.1751 -179.7125 -179.5417 0.2277 -0.2376 179.5318 -0.021 -179.968 179.867 -0.08 0.1463 179.9795 -179.63 0.2032 -179.946 -0.079 0.001 179.868 179.8845 0.0174 0.0517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 634 A 612 A 612 969 634 84 84 1938.9578471121 42 42 42 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 -0.0517941274 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.838338 0.000000 8.488222 2.923011 0.000000 7.826521 4.071352 1.362501 0.000000 8.089160 4.234909 2.194821 2.260441 0.000000 9.325773 2.516485 3.867331 4.652158 5.851036 0.000000 8.481125 1.431198 2.504825 3.398949 4.327391 1.571049 0.000000 8.773477 3.716667 4.228507 4.578125 6.236267 1.543763 2.412598 0.000000 7.029045 2.483875 2.932312 3.273866 4.395321 2.429009 1.528861 2.433876 0.000000 7.230348 3.704735 3.965935 4.041835 5.629700 2.460545 2.467525 1.544967 1.511498 0.000000 9.096163 2.350759 1.457682 2.462256 3.611224 2.570667 1.548968 3.098668 2.536048 3.304674 0.000000 9.364447 2.872316 5.038123 5.864332 6.779184 1.540424 2.536751 2.524582 3.051830 3.103637 3.894289 0.000000 10.802045 3.237675 4.374695 5.297948 6.451584 1.530667 2.603928 2.562483 3.814953 3.829434 2.926981 2.498560 0.000000 6.036302 2.883459 3.150420 3.323865 3.906107 3.669308 2.506209 3.754789 1.341963 2.587193 3.323553 4.036306 5.024108 0.000000 4.573713 4.316708 4.289608 4.072048 4.597021 4.928668 3.925396 4.709429 2.550414 3.266925 4.656509 5.158100 6.355516 1.465341 0.000000 8.612219 3.075818 1.342588 2.207609 1.328879 4.750020 3.258785 5.348435 3.703110 4.984789 2.522782 5.691066 5.233667 3.518892 4.580789 0.000000 4.022497 5.000497 4.934106 4.707702 4.607346 6.096011 4.933398 6.049419 3.751794 4.652952 5.570127 6.235340 7.473791 2.456680 1.409126 4.861289 0.000000 4.028539 5.346818 5.185974 4.749409 5.699759 5.362764 4.673968 4.750303 3.152452 3.205865 5.399138 5.583055 6.827964 2.551583 1.408425 5.712489 2.406969 0.000000 7.578368 4.653086 2.096817 1.321359 1.361880 5.726297 4.313461 5.771961 4.106043 5.072897 3.496620 6.799923 6.407995 3.736072 4.247562 2.099869 4.481357 5.086119 0.000000 2.733884 6.380664 6.187861 5.778570 5.681742 7.342262 6.259521 7.140015 4.978936 5.657791 6.873592 7.425471 8.760559 3.755684 2.448394 6.115465 1.390115 2.794173 5.447576 0.000000 2.733487 6.656140 6.390940 5.811632 6.603485 6.740315 6.054320 6.069058 4.538703 4.531548 6.733978 6.881418 8.212008 3.815356 2.441290 6.815394 2.780414 1.392026 5.957123 2.423785 0.000000 1.767979 7.082207 6.808191 6.247366 6.583303 7.601988 6.717427 7.130834 5.278992 5.590029 7.360866 7.689291 9.068823 4.268624 2.805738 6.974441 2.392915 2.401874 6.102711 1.390952 1.390668 0.000000 9.203583 4.560235 5.319385 5.641560 7.317512 2.192567 3.379483 1.091866 3.330878 2.205729 4.154318 2.662016 2.979101 4.592365 5.403961 6.425047 6.769939 5.253893 6.837217 7.775269 6.486841 7.636182 0.000000 9.239247 4.204306 4.051074 4.271219 6.149839 2.174681 2.821872 1.093182 2.994780 2.179729 2.929752 3.456631 2.675359 4.285683 5.235928 5.302910 6.562864 5.250146 5.557615 7.643525 6.541693 7.617267 1.758904 0.000000 6.854884 4.249211 4.924489 4.995105 6.426123 3.032173 3.224315 2.192013 2.145272 1.094356 4.297343 3.153754 4.471068 2.908544 3.266838 5.825402 4.633098 2.961718 5.916961 5.497791 4.173091 5.291909 2.394503 3.026230 0.000000 6.917773 4.509907 4.070821 3.784766 5.625505 3.357588 3.213249 2.200815 2.170713 1.093782 3.643313 4.172322 4.562105 2.976175 3.345815 5.178745 4.725966 3.007552 4.826928 5.586119 4.218859 5.361039 2.799125 2.371769 1.755038 0.000000 9.263687 3.311488 2.055048 2.531759 4.223409 2.723164 2.191156 2.756415 2.855541 3.134789 1.086388 4.218357 2.964674 3.815498 4.994915 3.331322 6.047013 5.483951 3.779719 7.263288 6.797612 7.572180 3.774940 2.235228 4.210064 3.242098 0.000000 10.097626 2.488118 2.071908 3.253591 3.994652 2.901431 2.163044 3.749383 3.466272 4.232986 1.089386 4.147826 2.731852 4.223872 5.616563 2.762715 6.441577 6.434864 4.135172 7.781261 7.775218 8.353696 4.711689 3.546237 5.180955 4.656922 1.770207 0.000000 8.421324 3.046859 5.174809 5.861264 6.712419 2.202142 2.743750 2.777856 2.716923 2.799592 4.253119 1.093962 3.472864 3.477783 4.402580 5.763560 5.453699 4.775436 6.698762 6.564573 6.006768 6.785397 2.914269 3.830720 2.554190 3.886406 4.611792 4.705620 0.000000 10.009481 3.932926 5.954353 6.719017 7.793388 2.164992 3.486888 2.768539 3.924408 3.606718 4.713820 1.093109 2.742546 4.978263 5.993109 6.698769 7.134124 6.228607 7.735029 8.255089 7.479371 8.390187 2.467983 3.663178 3.513838 4.613370 4.859824 4.921574 1.767640 0.000000 9.922195 2.646885 5.239816 6.246040 6.838062 2.187659 2.853419 3.487126 3.648545 4.031980 4.148223 1.093112 2.727112 4.449715 5.656244 5.676972 6.566538 6.279417 7.069600 7.809367 7.566543 8.234144 3.706042 4.314049 4.125815 5.099501 4.675620 4.173089 1.769708 1.767309 0.000000 11.252369 2.977778 4.489846 5.608019 6.397529 2.177588 2.849157 3.510030 4.262038 4.593433 3.146294 2.785765 1.094325 5.310096 6.721059 5.101434 7.700968 7.374944 6.580188 9.040765 8.762319 9.496223 3.969752 3.688666 5.205346 5.388755 3.484705 2.639434 3.783812 3.165545 2.565353 0.000000 11.407050 4.170180 5.431428 6.280395 7.527083 2.161134 3.539787 2.871252 4.570501 4.304216 3.977714 2.680641 1.094029 5.826256 7.078345 6.320937 8.256728 7.410705 7.432266 9.498323 8.767057 9.707922 2.877398 3.031939 4.778592 5.044662 3.879739 3.807984 3.712990 2.467748 2.974486 1.767317 0.000000 11.034939 3.726255 4.082862 4.899190 6.228807 2.192811 2.916594 2.781959 4.093592 4.052184 2.661787 3.471325 1.092392 5.308908 6.621101 5.065355 7.751360 7.057260 6.069552 9.026558 8.433414 9.311194 3.319818 2.445773 4.869045 4.557137 2.413262 2.406119 4.349027 3.721688 3.770212 1.773405 1.762713 0.000000 8.481672 0.965694 3.704180 4.724030 4.805412 2.785251 1.967391 3.936388 2.567463 3.758303 3.202401 2.630536 3.720641 2.779939 4.085453 3.778404 4.711751 5.114352 5.231032 6.051325 6.370312 6.753915 4.645478 4.625684 4.057652 4.664375 4.084474 3.435017 2.545501 3.710363 2.331642 3.486872 4.503040 4.384824 0.000000 6.493665 2.492610 2.924273 3.354267 3.296728 4.027872 2.639390 4.455078 2.065678 3.514093 3.319634 4.356126 5.221205 1.087036 2.142533 2.881121 2.557570 3.456719 3.501066 3.947412 4.582826 4.761851 5.349011 4.943212 3.892379 3.958239 4.059895 4.038929 3.901739 5.395951 4.513335 5.290032 6.116982 5.518456 2.419684 0.000000 9.265313 2.767355 2.128601 3.233697 2.153189 4.799003 3.381535 5.677134 4.111107 5.467359 2.847491 5.576525 5.139154 3.968060 5.141969 1.077162 5.356438 6.362711 3.155651 6.658214 7.496360 7.609873 6.710563 5.728975 6.246739 5.839354 3.820595 2.746322 5.729001 6.601378 5.357310 4.786477 6.220521 5.094259 3.464411 3.165290 0.000000 4.869687 4.665101 4.708584 4.677209 4.088945 6.184921 4.880982 6.388600 3.974743 5.134709 5.452464 6.316327 7.462219 2.636762 2.156875 4.356470 1.084563 3.393148 4.277099 2.135861 3.864940 3.372338 7.184801 6.891621 5.227210 5.326727 6.091047 6.196879 5.619099 7.298486 6.475554 7.538932 8.315497 7.753767 4.394675 2.266600 4.713766 0.000000 4.855642 5.338072 5.195798 4.773127 6.087576 4.854772 4.434465 4.000860 2.933260 2.494438 5.166752 5.142902 6.292689 2.819852 2.169632 5.944859 3.398884 1.079049 5.367123 3.872722 2.122191 3.366754 4.394607 4.478914 2.187810 2.182602 5.079779 6.215366 4.409520 5.656073 5.976319 6.965244 6.775046 6.494224 5.166006 3.870552 6.604700 4.305369 0.000000 7.250086 5.664666 3.136996 2.100330 2.153431 6.630046 5.261117 6.505997 4.850412 5.679094 4.483231 7.695949 7.365846 4.366590 4.554735 3.141904 4.645178 5.229917 1.078793 5.373163 5.888025 5.941637 7.535478 6.252690 6.465028 5.265438 4.627224 5.165134 7.518674 8.606393 8.030174 7.602903 8.360661 6.990483 6.180868 4.234113 4.169022 4.546728 5.577560 0.000000 2.875945 7.044578 6.848867 6.464177 6.033394 8.238126 7.078770 8.136140 5.894965 6.680974 7.646159 8.285120 9.624761 4.610086 3.427815 6.591647 2.153443 3.876861 5.945196 1.082690 3.405010 2.154748 8.797302 8.636219 6.537892 6.632443 8.108411 8.495506 7.427829 9.150941 8.576802 9.826009 10.397761 9.897622 6.699990 4.604035 7.073313 2.464155 4.955354 5.800728 0.000000 2.871624 7.485610 7.174083 6.518258 7.516940 7.271688 6.757591 6.414628 5.229469 4.930710 7.425126 7.408420 8.728036 4.698320 3.420315 7.715533 3.863206 2.151022 6.757818 3.403726 1.082798 2.152354 6.696650 6.848739 4.477744 4.498638 7.360159 8.488316 6.540280 7.883111 8.184708 9.371048 9.191533 8.924695 7.207935 5.552583 8.432384 4.947721 2.440326 6.628787 4.297984 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305073 0.1485061 0.1231961 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= 612 RedAO= T EigKep= 1.09D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.13D-07 NBFU= 608 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= 629 628 628 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.84534503488 -1359.84534503 1 1.354786943608e+03 -7.063198140410e+03 2.409652873237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12986 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 3.67D+02 1.37D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 4.92D+01 8.14D-01. 126 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 4.48D-01 8.34D-02. 126 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 2.45D-03 3.74D-03. 126 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 6.54D-06 2.39D-04. 113 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 1.23D-08 1.06D-05. 43 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 1.92D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 2.28D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 789 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.705 -31.004 302.355 2.347 42.722 297.271 450.166 -31.354 311.436 1.557 51.814 317.318 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105097S Mon Aug 16 03:01:22 2021 2.11121305e+00 -2.12284688e+00 1.32235936e-01 4.49704784e+02 -3.10038621e+01 3.02354561e+02 2.34676793e+00 4.27215228e+01 2.97270732e+02 -12.1579 -0.8077 0.0015 0.0021 0.0023 7.8335 15.7315 32.0560 51.1292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0101 31.9471 50.8192 71.7813 86.1882 93.1802 104.2455 140.5986 168.8623 193.0440 201.4253 230.0129 243.9953 248.6669 268.7886 302.6293 320.6027 330.2400 344.1805 359.4955 379.7195 400.1304 409.0606 420.5607 425.5714 432.6848 477.7115 525.0095 537.4384 568.3127 605.9614 623.9455 646.9622 662.4749 684.8231 690.0748 727.8389 730.0229 767.3448 797.6224 830.3147 831.2714 837.3032 881.6855 887.9917 904.2642 907.6571 916.2991 923.8511 939.7841 964.4234 968.5542 984.8555 987.1738 993.8627 1015.2955 1020.1637 1022.4564 1027.1440 1049.8139 1078.9883 1096.6714 1123.9725 1131.7529 1139.1315 1153.7279 1193.2803 1214.9679 1216.2142 1233.9204 1238.2927 1242.5664 1245.7106 1271.9203 1286.8347 1310.8758 1317.2176 1323.1459 1333.4683 1340.3099 1342.7152 1380.2395 1395.4159 1401.7938 1405.6614 1415.8369 1440.8829 1458.7621 1462.3334 1478.0305 1481.0327 1487.8545 1495.4981 1500.4606 1502.5313 1519.0187 1537.4276 1596.4104 1623.2551 1701.1568 3021.2055 3025.5416 3029.2296 3043.7045 3060.2572 3081.2996 3087.3147 3088.9234 3093.4708 3094.5462 3103.1942 3135.2947 3171.0327 3176.2289 3195.5613 3202.5535 3241.6108 3260.8148 3284.4328 3788.6083 4.4100 6.2460 4.7743 6.5122 4.0931 5.1692 5.1390 4.8818 5.0446 2.3634 3.6017 3.8439 2.0126 2.1900 1.6749 4.3113 1.8013 2.8133 4.9625 4.0635 2.5101 2.1510 1.3241 2.9477 2.7684 3.5165 2.9858 3.1076 2.2642 3.0265 3.9707 4.3798 5.4831 4.0871 4.4459 4.1833 3.5426 5.5278 4.8434 1.7776 1.5340 2.3861 1.7208 2.1086 1.4769 1.4303 2.1964 6.3926 1.8080 1.7064 1.5297 1.3774 1.5202 1.5013 2.1633 1.9685 4.2775 3.1045 4.0792 1.9753 3.0316 2.9051 2.1380 1.4839 1.9639 1.5975 1.9941 1.7907 1.3421 1.6889 2.6948 1.8494 2.4606 1.8339 2.4366 1.9547 2.7911 2.2534 1.5955 1.4987 1.9584 1.3505 2.1009 1.2526 1.7801 1.2626 1.9081 1.1327 1.3392 1.0756 1.0984 1.7503 1.0967 1.0853 1.0743 2.1986 3.3862 6.2002 5.5183 7.9307 1.0355 1.0371 1.0594 1.0676 1.0975 1.1020 1.1041 1.1021 1.1022 1.0947 1.0690 1.0870 1.1044 1.0898 1.0921 1.0946 1.0911 1.0954 1.0985 1.0666 0.0006 0.0038 0.0073 0.0198 0.0179 0.0264 0.0329 0.0569 0.0848 0.0519 0.0861 0.1198 0.0706 0.0798 0.0713 0.2326 0.1091 0.1808 0.3464 0.3094 0.2132 0.2029 0.1305 0.3072 0.2954 0.3879 0.4015 0.5047 0.3853 0.5759 0.8590 1.0046 1.3522 1.0568 1.2285 1.1737 1.1057 1.7357 1.6803 0.6663 0.6231 0.9715 0.7108 0.9657 0.6862 0.6891 1.0661 3.1623 0.9092 0.8880 0.8383 0.7613 0.8688 0.8620 1.2590 1.1955 2.6229 1.9122 2.5357 1.2826 2.0795 2.0585 1.5914 1.1199 1.5015 1.2529 1.6730 1.5574 1.1696 1.5151 2.4346 1.6824 2.2497 1.7480 2.3773 1.9790 2.8533 2.3244 1.6715 1.5863 2.0803 1.5159 2.4102 1.4502 2.0723 1.4912 2.3340 1.4202 1.6873 1.3844 1.4195 2.2829 1.4451 1.4396 1.4290 2.9890 4.7158 9.3098 8.5670 13.5223 5.5688 5.5933 5.7278 5.8274 6.0558 6.1647 6.2007 6.1956 6.2147 6.1767 6.0652 6.2954 6.5427 6.4776 6.5704 6.6148 6.7554 6.8621 6.9818 9.0200 0.2482 0.5859 0.6796 1.5615 1.3469 0.9136 0.8035 0.6602 0.4607 0.4458 0.4656 0.0262 0.8200 0.4532 3.2290 0.9465 5.9897 17.4991 5.3662 0.9887 7.8370 72.7451 164.4262 0.6060 53.6234 6.0890 8.3747 10.7879 35.9350 9.7036 8.4491 14.0359 5.1834 17.2592 66.8215 8.7537 3.6355 30.3249 10.4297 4.8118 17.9514 10.5064 64.3728 13.1734 21.4546 12.5144 28.7919 4.8401 51.6149 19.5009 0.7896 3.5110 7.3194 2.5805 14.2032 16.1447 42.9747 17.3235 9.5894 14.4986 123.0083 64.1917 74.4788 6.7248 52.9035 12.7421 1.7769 14.3733 12.6330 50.5660 8.6287 25.0986 11.9045 22.0836 44.5780 18.7548 1.4996 73.4242 8.9061 6.8609 32.7041 8.9839 35.3251 7.7321 8.4677 3.7714 14.6417 7.1236 23.6276 4.5379 6.8786 11.4701 5.5999 1.9878 21.7920 140.0157 103.3835 3.3516 2.0904 12.4782 47.0456 44.8914 24.8102 51.1536 34.1398 40.5426 41.8253 63.0705 77.6303 68.6523 28.5609 11.2068 2.0118 9.8028 2.0991 3.8007 1.3623 2.0908 4.4620 90.1611 0.01 0.09 -0.06 0.03 -0.02 -0.01 -0.06 -0.01 0.02 -0.10 -0.03 0.05 -0.07 -0.04 0.07 0.05 0.01 -0.04 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.01 -0.05 0.03 0.01 -0.07 0.05 -0.04 0.01 -0.01 0.12 0.00 -0.03 0.03 0.06 -0.09 0.02 -0.04 0.02 0.01 -0.03 0.02 -0.05 -0.02 0.03 0.03 0.13 -0.12 0.00 -0.16 0.14 -0.11 -0.05 0.08 0.03 0.17 -0.15 0.00 -0.12 0.13 0.01 0.04 -0.02 0.06 0.00 -0.03 -0.04 0.02 -0.03 0.08 -0.09 0.10 -0.06 -0.12 0.07 -0.06 0.02 -0.02 -0.04 0.03 -0.04 0.13 -0.03 0.01 0.13 0.01 -0.05 0.14 0.01 -0.05 0.05 0.07 -0.10 0.06 0.07 -0.10 -0.02 0.07 -0.10 0.06 -0.03 -0.00 0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.04 0.23 -0.22 -0.01 -0.29 0.26 -0.14 -0.06 0.11 0.04 0.29 -0.26 -0.01 -0.23 0.23 0.04 0.16 -0.08 0.06 0.02 0.01 -0.08 -0.04 -0.03 -0.10 -0.12 -0.04 -0.20 -0.11 -0.05 0.05 0.01 0.01 0.03 -0.00 0.02 0.04 0.00 0.02 0.03 -0.03 0.05 0.03 0.01 0.01 -0.02 0.00 -0.01 0.08 0.01 0.01 0.04 0.04 -0.01 0.03 -0.07 0.09 0.03 -0.04 0.08 -0.14 -0.04 -0.04 0.04 -0.14 0.18 0.03 0.10 -0.05 -0.17 -0.16 -0.05 0.04 -0.09 0.14 0.04 0.16 -0.10 0.04 0.06 -0.00 0.03 -0.00 0.03 0.04 -0.01 0.01 0.01 0.01 -0.03 0.06 0.06 0.02 -0.02 -0.01 -0.00 -0.04 0.06 -0.02 0.09 -0.02 0.01 0.10 0.02 0.01 0.08 0.02 0.01 0.05 0.04 -0.02 0.06 0.05 -0.03 0.02 0.06 -0.01 0.10 0.00 0.03 0.04 -0.10 0.13 -0.14 0.01 -0.04 0.04 -0.26 0.28 0.03 0.19 -0.13 -0.20 -0.22 -0.05 0.04 -0.17 0.22 0.03 0.28 -0.21 -0.01 0.01 -0.08 0.03 0.09 -0.08 -0.02 0.00 -0.05 -0.16 0.01 0.09 0.20 0.11 0.08 -0.00 -0.00 0.01 -0.01 0.01 -0.04 -0.04 -0.10 0.07 -0.02 -0.04 0.02 -0.03 -0.09 0.08 -0.07 -0.03 -0.13 0.06 0.07 0.09 -0.01 0.01 -0.06 -0.01 -0.02 0.02 -0.01 -0.04 0.03 0.20 0.06 -0.05 -0.03 -0.09 0.06 -0.00 -0.00 -0.02 -0.03 0.08 0.16 -0.02 -0.08 0.04 -0.00 0.01 -0.05 -0.01 -0.02 -0.02 -0.04 -0.12 0.15 -0.06 -0.17 0.02 -0.04 -0.07 0.12 -0.04 -0.13 0.07 -0.20 -0.07 -0.14 -0.01 -0.06 -0.25 0.07 0.07 0.14 0.07 0.06 0.14 0.09 0.14 0.05 0.02 0.09 -0.11 -0.00 0.01 -0.01 -0.06 -0.05 -0.12 0.06 0.13 -0.02 -0.01 0.02 -0.02 0.35 0.07 -0.15 -0.04 -0.13 0.10 0.00 0.03 -0.04 -0.09 0.10 0.27 -0.03 -0.11 0.06 0.01 0.06 -0.09 0.01 -0.08 0.13 -0.01 0.04 -0.04 0.01 -0.02 -0.02 -0.14 -0.11 0.09 -0.07 -0.13 0.12 0.01 -0.01 0.04 0.02 0.00 -0.03 0.04 -0.06 0.04 0.02 0.01 -0.06 0.04 -0.02 -0.03 0.02 -0.01 -0.05 -0.04 0.03 0.08 0.02 -0.03 0.08 0.03 0.08 -0.13 0.03 0.13 -0.16 0.05 -0.03 0.00 0.04 0.13 -0.14 0.01 0.15 -0.17 -0.18 -0.18 0.17 0.04 0.09 -0.08 0.01 0.12 -0.11 0.02 0.06 -0.04 0.02 -0.07 0.10 0.08 -0.11 0.03 -0.00 0.01 -0.03 0.09 -0.03 -0.06 0.01 -0.02 -0.05 0.03 -0.00 -0.06 -0.04 0.05 0.05 -0.04 0.02 0.13 -0.06 0.06 0.08 -0.01 -0.01 0.08 0.01 -0.04 0.12 0.04 -0.06 0.07 -0.05 0.07 -0.03 0.03 0.09 -0.14 0.15 0.03 -0.07 0.06 0.13 -0.15 0.01 0.18 -0.20 -0.29 -0.26 0.27 0.05 0.07 -0.04 -0.01 0.12 -0.10 -0.03 0.03 0.07 -0.05 -0.01 -0.01 -0.03 -0.01 0.03 0.10 0.14 -0.06 -0.05 -0.03 0.05 0.05 0.00 0.01 -0.01 -0.02 -0.01 0.02 -0.11 0.07 -0.00 -0.07 -0.02 0.02 -0.16 0.07 -0.04 -0.01 -0.01 0.17 0.05 0.08 0.03 0.08 -0.07 -0.01 -0.02 -0.09 -0.01 -0.01 -0.08 -0.12 -0.10 0.09 0.01 -0.02 -0.04 -0.04 0.03 -0.10 0.09 0.12 -0.04 0.01 -0.01 0.00 -0.05 0.05 -0.07 -0.02 0.02 -0.01 0.06 -0.12 0.14 -0.02 -0.15 0.02 0.05 -0.14 0.16 -0.01 -0.26 0.05 -0.07 0.01 -0.01 -0.03 -0.02 -0.03 0.19 0.01 0.16 0.20 0.06 0.11 0.21 0.13 0.04 0.05 0.17 -0.13 0.08 0.10 -0.03 -0.05 0.03 -0.13 -0.03 -0.02 -0.01 -0.01 0.02 -0.13 -0.24 -0.22 0.17 0.04 -0.05 -0.03 -0.06 0.05 -0.13 0.18 0.22 -0.10 0.03 -0.03 0.04 -0.07 0.08 -0.08 -0.04 0.14 0.08 -0.12 0.00 -0.01 -0.02 0.01 0.01 -0.06 -0.03 0.04 0.06 0.08 -0.04 0.04 0.03 0.04 -0.02 -0.00 -0.02 0.16 0.03 -0.03 0.02 -0.06 -0.11 0.13 -0.03 -0.13 -0.01 0.02 0.02 -0.04 -0.00 -0.00 0.05 0.08 0.20 -0.01 -0.12 -0.11 -0.01 -0.13 -0.07 0.05 0.08 -0.04 0.05 -0.11 -0.03 -0.07 -0.13 -0.04 -0.01 0.02 0.01 0.04 -0.05 0.02 -0.09 -0.07 0.01 -0.03 -0.02 0.03 0.22 0.05 -0.05 0.21 0.07 0.01 0.14 -0.06 -0.20 0.17 -0.02 -0.15 0.03 0.03 0.02 -0.03 0.03 0.06 -0.06 -0.04 -0.11 0.02 0.02 0.02 -0.14 -0.01 0.05 -0.07 0.09 0.26 0.11 0.10 0.26 0.13 0.09 0.24 -0.11 -0.04 -0.03 -0.02 -0.13 -0.09 0.10 0.12 -0.07 0.10 -0.12 -0.05 -0.10 -0.15 -0.05 -0.03 0.00 0.02 0.09 -0.02 0.04 -0.14 -0.05 0.03 -0.02 -0.05 0.04 -0.04 -0.14 0.12 -0.04 -0.03 0.08 -0.08 -0.15 0.08 0.09 0.17 -0.16 0.04 -0.00 -0.02 -0.02 -0.06 0.08 -0.01 0.03 -0.01 -0.01 -0.05 0.06 -0.01 -0.05 0.06 -0.02 -0.00 0.16 0.17 -0.08 -0.07 0.02 0.09 -0.11 -0.02 -0.01 0.01 -0.01 0.04 -0.03 0.06 0.16 -0.06 -0.02 0.04 -0.03 -0.01 0.08 -0.07 -0.00 -0.03 -0.06 -0.02 0.03 -0.03 -0.01 0.08 -0.08 -0.02 0.04 -0.04 0.04 0.04 -0.07 -0.08 0.09 -0.01 0.04 -0.08 0.09 -0.07 -0.08 0.08 0.09 0.02 0.17 -0.06 0.03 0.25 0.19 -0.15 -0.01 0.21 -0.04 -0.15 0.22 -0.10 -0.08 0.05 0.07 -0.12 0.05 0.12 -0.19 -0.07 0.13 -0.10 -0.03 -0.20 0.07 -0.01 -0.00 0.01 0.11 0.29 -0.09 -0.02 0.02 -0.02 -0.01 0.10 -0.08 -0.01 -0.09 -0.10 -0.02 0.01 -0.01 -0.01 0.10 -0.09 -0.07 0.06 -0.03 -0.07 0.01 0.01 0.20 0.07 0.00 0.13 -0.09 0.03 -0.03 -0.11 0.02 0.00 0.05 -0.02 0.01 0.06 -0.02 -0.04 0.00 0.02 -0.00 0.09 -0.06 -0.03 -0.01 0.04 0.17 0.06 0.08 0.07 0.09 0.03 -0.00 0.03 -0.13 -0.03 0.09 -0.10 -0.04 -0.01 -0.03 0.10 0.05 0.00 -0.04 -0.06 0.01 -0.06 -0.05 0.01 -0.01 -0.19 0.04 -0.05 -0.09 0.06 -0.07 -0.07 0.05 -0.06 -0.07 0.04 -0.02 0.00 0.03 -0.07 -0.00 -0.01 0.00 0.02 0.16 -0.08 -0.12 0.03 0.30 0.08 0.08 0.13 0.00 0.23 0.09 0.13 0.13 0.02 0.07 0.03 0.17 0.12 -0.03 0.06 0.08 -0.19 -0.03 0.01 -0.09 -0.05 -0.03 -0.18 -0.15 0.02 -0.05 -0.05 0.15 -0.15 0.13 0.15 -0.01 -0.04 -0.05 0.01 -0.07 -0.04 -0.01 -0.10 -0.33 0.06 -0.04 -0.10 0.08 -0.07 -0.08 0.05 0.13 0.04 -0.03 -0.12 -0.07 -0.01 -0.07 0.06 0.07 -0.06 0.02 0.05 -0.07 0.11 -0.03 -0.06 -0.04 -0.02 -0.02 -0.00 -0.05 -0.06 -0.09 0.01 0.00 0.00 -0.10 -0.05 -0.13 0.05 -0.01 0.08 0.07 -0.12 0.01 0.03 -0.05 -0.13 -0.04 0.04 0.10 -0.14 0.07 0.04 -0.05 -0.08 0.12 0.02 0.09 -0.01 0.02 0.08 -0.01 -0.00 -0.06 0.05 -0.02 0.10 -0.07 0.08 0.09 -0.06 0.05 0.11 -0.06 0.06 -0.02 -0.08 0.02 -0.10 -0.08 -0.01 0.01 -0.11 0.21 -0.12 -0.29 0.03 0.08 0.16 0.06 -0.05 0.10 0.16 -0.13 0.12 0.07 -0.22 -0.04 0.05 -0.06 -0.00 0.00 0.00 -0.20 -0.03 -0.12 -0.16 -0.10 -0.05 -0.10 -0.02 -0.20 -0.07 -0.08 0.07 0.18 -0.22 -0.09 0.17 0.03 0.11 -0.01 0.00 0.08 0.01 -0.02 -0.05 0.03 -0.05 0.09 -0.10 0.10 0.07 -0.06 0.06 0.00 0.01 0.03 -0.00 0.00 0.01 -0.01 0.01 0.04 -0.00 -0.01 0.03 -0.01 0.04 -0.02 -0.01 -0.02 0.02 0.01 0.00 0.01 -0.03 -0.09 0.05 0.01 0.02 -0.01 0.00 0.15 -0.13 0.01 0.02 0.04 0.03 0.07 0.11 -0.02 -0.08 -0.11 0.00 -0.07 0.05 0.01 -0.06 -0.00 -0.02 0.04 0.02 0.02 -0.03 -0.03 0.00 -0.04 -0.02 -0.00 0.01 -0.01 0.02 0.01 -0.06 -0.00 -0.02 -0.02 0.01 -0.00 -0.03 -0.17 -0.14 0.22 0.12 -0.28 -0.00 -0.21 0.20 -0.34 0.19 0.36 -0.15 0.02 0.04 0.03 0.00 0.02 0.05 0.04 0.08 0.14 0.03 0.05 0.17 0.06 0.15 0.07 0.11 -0.16 -0.14 -0.10 -0.10 -0.23 -0.08 -0.05 -0.10 0.00 -0.00 0.01 -0.02 -0.14 0.12 -0.03 0.07 0.02 0.02 -0.03 -0.03 -0.00 -0.05 -0.02 0.01 -0.00 -0.03 0.03 0.04 -0.08 -0.01 -0.03 -0.02 -0.06 0.03 0.06 0.19 0.06 0.01 -0.00 0.05 0.02 -0.00 0.03 0.01 -0.04 0.04 -0.01 0.03 -0.00 -0.00 0.08 0.04 0.02 0.00 0.07 -0.00 0.05 0.01 0.08 0.01 -0.05 0.14 0.03 0.06 0.00 -0.08 -0.01 -0.02 0.04 -0.18 -0.02 0.00 -0.02 0.02 -0.00 -0.08 -0.05 -0.03 0.06 0.01 -0.01 -0.07 -0.07 -0.03 -0.06 -0.07 -0.03 0.02 -0.01 -0.00 -0.04 -0.07 -0.04 -0.01 -0.09 -0.03 -0.02 -0.07 0.08 0.10 -0.12 -0.10 0.19 0.03 0.13 -0.07 0.29 -0.14 -0.16 0.18 0.01 0.07 -0.00 0.03 0.08 -0.02 -0.09 0.13 0.02 -0.22 -0.06 -0.06 -0.00 -0.09 -0.03 0.16 -0.42 0.05 -0.12 -0.22 -0.23 0.10 -0.04 0.09 0.19 0.10 0.05 -0.07 0.02 0.00 -0.04 0.09 0.01 -0.01 -0.08 -0.06 -0.05 -0.08 -0.07 -0.03 -0.00 -0.02 0.01 -0.03 -0.06 -0.04 0.00 -0.10 -0.06 0.03 -0.06 0.11 -0.02 0.02 -0.08 -0.06 0.01 -0.06 -0.01 0.01 0.02 0.03 -0.01 0.06 -0.04 0.03 0.05 -0.02 0.03 0.05 -0.03 0.03 0.03 0.04 -0.00 0.06 0.07 -0.04 -0.03 -0.02 -0.01 0.09 -0.07 0.01 0.06 -0.07 0.02 0.01 0.14 -0.12 -0.01 0.14 -0.09 -0.04 -0.03 0.00 -0.03 0.06 -0.03 -0.03 0.06 -0.01 -0.00 0.04 -0.01 -0.05 -0.08 0.10 -0.04 -0.08 0.11 -0.06 -0.10 0.12 -0.02 -0.05 0.08 0.12 -0.10 0.02 -0.03 0.09 -0.14 0.15 0.16 -0.05 -0.08 -0.04 -0.01 -0.02 0.04 -0.08 0.09 -0.23 -0.12 0.27 0.01 0.06 -0.08 0.00 0.07 0.14 -0.35 0.12 -0.01 -0.05 -0.29 0.07 0.16 0.19 0.08 0.02 0.04 0.01 0.16 -0.14 -0.04 -0.06 0.01 -0.05 0.09 -0.05 -0.03 0.10 -0.05 0.03 0.08 -0.01 -0.04 -0.11 0.13 -0.03 -0.12 0.15 0.02 0.05 0.03 0.09 -0.04 0.03 -0.03 -0.04 0.01 -0.02 -0.02 0.00 0.02 -0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.01 0.03 -0.05 0.02 0.01 0.00 0.04 0.04 -0.04 0.07 0.01 -0.02 -0.03 -0.00 -0.01 -0.01 0.00 -0.04 0.08 0.02 -0.01 0.06 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.00 0.01 -0.02 -0.05 0.02 -0.02 -0.05 0.01 0.01 -0.00 0.02 -0.07 -0.02 0.02 -0.08 -0.02 0.02 -0.08 -0.01 -0.10 0.01 0.00 -0.04 0.00 0.00 -0.08 0.09 -0.02 -0.02 0.13 0.02 -0.06 -0.05 0.00 -0.01 -0.01 -0.05 -0.01 0.19 0.20 -0.26 -0.08 -0.12 0.22 -0.13 -0.08 -0.17 0.49 -0.13 0.10 0.08 0.44 -0.06 -0.22 -0.21 0.07 -0.02 0.04 -0.05 0.06 0.00 -0.01 -0.05 0.00 0.00 -0.00 -0.06 0.03 -0.00 -0.06 0.03 0.03 -0.01 0.01 -0.09 -0.01 0.02 -0.09 -0.01 0.05 0.05 0.04 -0.07 0.07 0.04 0.01 -0.02 -0.03 0.00 -0.00 -0.02 0.03 -0.04 0.01 -0.04 0.02 0.02 -0.04 0.01 0.05 -0.06 0.05 0.02 -0.02 0.02 0.05 -0.05 0.03 0.05 -0.02 -0.04 -0.00 0.01 -0.04 -0.03 -0.05 0.05 -0.03 -0.02 0.03 0.01 0.01 -0.02 -0.04 0.03 -0.05 -0.01 0.02 -0.03 -0.04 0.04 -0.03 -0.05 0.01 -0.01 0.01 0.03 -0.05 -0.03 0.04 -0.06 -0.04 0.05 -0.05 -0.03 -0.05 0.06 -0.00 -0.08 0.07 0.02 -0.04 0.03 0.06 -0.07 0.04 0.06 -0.04 -0.08 0.01 -0.01 -0.04 -0.03 0.01 -0.37 -0.30 0.38 0.10 0.07 -0.32 0.10 0.09 0.04 -0.22 0.06 -0.09 0.09 -0.36 -0.09 0.28 0.13 -0.09 0.09 0.05 -0.06 0.04 0.01 0.04 -0.08 -0.02 0.02 -0.02 -0.04 0.05 -0.02 -0.04 0.01 0.01 0.03 0.02 -0.06 -0.04 0.04 -0.06 -0.04 -0.01 -0.00 0.00 0.11 -0.02 -0.04 0.03 0.04 0.04 0.03 0.00 0.03 -0.04 0.03 -0.01 -0.01 -0.03 -0.02 0.02 -0.01 -0.03 -0.03 -0.10 0.01 0.01 0.00 -0.00 -0.02 -0.02 0.01 0.03 0.03 0.01 -0.03 -0.04 -0.03 -0.02 0.05 0.04 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.07 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.09 -0.13 0.11 -0.02 -0.19 -0.04 -0.07 0.02 0.01 0.00 -0.00 0.00 0.04 0.09 -0.01 0.02 0.01 0.03 -0.04 -0.37 -0.37 0.37 0.10 0.14 -0.43 0.14 0.11 -0.14 0.26 -0.01 0.10 0.08 0.25 -0.03 -0.07 -0.06 0.07 0.03 -0.02 0.01 0.01 -0.01 -0.03 0.11 0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.05 -0.03 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.02 -0.03 -0.15 0.07 0.09 0.17 -0.18 -0.01 0.18 -0.12 -0.08 -0.02 0.06 0.00 -0.04 0.03 -0.01 -0.01 0.03 -0.02 -0.09 0.06 -0.00 0.02 0.02 -0.01 0.02 0.01 -0.00 0.04 -0.02 0.10 -0.15 -0.02 0.01 -0.02 0.09 -0.00 0.01 0.03 0.00 -0.00 0.02 0.06 0.09 -0.11 -0.02 -0.01 0.00 0.02 -0.00 0.00 -0.11 0.05 0.05 -0.01 -0.01 -0.03 0.02 -0.02 -0.02 0.00 -0.02 -0.03 -0.11 -0.12 0.15 0.02 -0.20 0.01 -0.09 0.06 -0.03 0.05 0.07 -0.01 0.04 -0.05 0.01 -0.00 0.03 -0.01 0.13 -0.10 0.14 -0.02 -0.14 -0.24 0.30 -0.31 -0.07 -0.04 -0.13 0.17 0.02 0.00 -0.00 0.05 0.09 0.18 0.03 -0.28 -0.01 -0.00 -0.00 0.04 0.13 0.09 -0.16 -0.04 -0.00 0.01 0.03 0.01 0.01 -0.22 -0.00 0.15 -0.02 -0.02 -0.04 0.04 -0.03 -0.02 0.01 -0.00 0.01 0.10 -0.09 -0.02 -0.00 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.01 -0.01 -0.03 0.02 -0.03 -0.00 -0.01 -0.04 -0.03 -0.05 -0.00 -0.01 0.01 -0.03 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.04 0.08 0.02 -0.05 0.14 0.06 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.05 -0.06 0.07 -0.03 -0.11 -0.04 -0.04 0.00 0.02 -0.03 -0.03 -0.01 0.04 0.04 -0.00 -0.01 0.02 0.04 -0.04 0.23 0.15 -0.20 0.01 0.01 0.11 0.05 -0.04 -0.08 -0.26 0.28 -0.01 0.23 -0.38 -0.04 0.53 0.36 0.02 -0.04 -0.04 0.00 0.01 -0.02 0.00 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.00 -0.01 -0.03 0.21 -0.09 0.04 0.02 0.09 0.07 -0.03 0.06 -0.04 0.03 -0.02 -0.02 -0.04 0.02 -0.02 -0.00 -0.02 -0.03 -0.06 0.03 -0.02 -0.02 -0.00 -0.03 -0.00 -0.02 -0.01 -0.01 -0.03 0.07 -0.16 -0.06 -0.03 0.03 0.05 -0.01 -0.02 0.00 -0.01 0.00 -0.02 -0.02 0.07 0.06 0.01 0.01 -0.01 -0.01 0.01 -0.02 0.02 -0.04 -0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.03 -0.07 -0.07 0.08 -0.00 -0.12 0.00 -0.08 0.01 -0.06 0.02 0.04 -0.03 -0.13 0.04 -0.06 0.04 -0.09 -0.09 0.09 -0.02 0.17 -0.16 -0.18 -0.34 0.36 -0.39 -0.12 -0.06 -0.09 0.12 0.01 0.08 -0.09 -0.04 0.17 0.15 0.35 0.05 0.06 -0.00 -0.04 0.01 -0.06 0.13 0.08 0.02 0.01 -0.02 -0.01 0.02 -0.04 0.02 -0.09 -0.07 0.01 0.01 0.01 -0.02 -0.01 0.02 0.07 -0.07 -0.09 0.09 -0.01 0.09 0.04 0.05 -0.05 0.01 0.05 -0.04 -0.02 -0.02 0.02 -0.03 0.02 0.03 -0.01 0.01 0.08 -0.03 0.04 0.03 0.01 -0.04 0.07 -0.01 0.02 0.02 -0.03 -0.01 0.02 -0.07 0.00 0.01 -0.06 0.05 -0.06 -0.05 -0.10 -0.03 -0.01 -0.09 -0.16 0.03 0.02 -0.03 0.13 -0.02 -0.08 -0.13 -0.05 -0.13 -0.02 -0.00 0.01 0.10 0.10 0.14 -0.15 0.07 0.10 -0.00 0.09 0.20 -0.00 0.04 0.01 -0.03 0.05 0.04 -0.04 0.01 -0.03 -0.01 0.09 0.05 -0.07 -0.09 0.04 -0.00 -0.03 -0.03 -0.07 0.01 -0.03 -0.06 0.00 0.02 -0.10 -0.02 0.04 0.01 0.06 -0.09 -0.05 0.07 -0.11 -0.15 0.06 -0.07 0.10 0.02 0.12 -0.14 -0.11 0.01 0.05 0.02 -0.05 0.30 -0.05 -0.15 -0.25 -0.09 -0.21 -0.05 -0.02 0.04 0.22 0.15 0.21 -0.33 0.12 0.16 -0.01 -0.05 -0.00 -0.02 0.03 0.01 -0.09 -0.08 -0.01 -0.08 -0.03 -0.01 0.05 0.00 0.00 -0.00 -0.02 0.02 0.05 0.04 -0.01 -0.06 -0.02 0.04 0.05 0.16 -0.07 -0.03 0.09 0.04 0.08 0.05 0.02 0.08 -0.10 -0.03 0.00 -0.02 0.05 0.01 0.13 -0.11 0.02 -0.11 0.01 -0.03 -0.09 -0.01 0.05 -0.13 0.06 -0.04 -0.14 0.06 0.01 0.04 0.00 0.04 0.07 0.00 -0.05 0.08 -0.01 -0.01 0.18 -0.08 -0.15 -0.04 0.08 -0.04 -0.08 0.01 -0.06 0.15 0.15 -0.05 0.02 0.03 0.23 0.07 0.03 -0.01 0.18 0.14 0.10 -0.15 0.04 0.08 -0.06 -0.16 0.15 -0.17 -0.04 -0.05 0.02 0.05 0.03 -0.01 0.11 0.03 -0.04 0.04 -0.24 0.14 -0.07 -0.06 0.23 -0.18 -0.02 -0.15 -0.01 0.10 -0.20 0.11 -0.10 -0.24 0.10 0.05 0.12 0.01 0.10 0.08 0.04 -0.10 0.09 0.00 0.06 -0.00 0.00 0.04 -0.05 -0.05 0.02 0.02 0.03 0.02 -0.01 0.02 -0.02 0.01 -0.01 -0.04 -0.02 -0.04 -0.03 -0.02 -0.04 -0.07 0.10 -0.08 -0.05 0.01 -0.01 -0.08 0.03 -0.02 -0.03 -0.02 -0.03 0.17 0.06 0.08 -0.00 -0.10 0.13 -0.05 -0.00 -0.00 -0.04 -0.01 -0.02 -0.01 0.03 0.02 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.02 -0.00 -0.01 0.01 0.01 0.01 -0.04 0.13 -0.26 -0.10 0.25 0.00 -0.02 -0.00 0.01 -0.14 0.01 0.00 -0.10 0.00 -0.05 0.01 -0.08 -0.08 0.23 -0.13 0.20 0.36 0.11 0.18 0.20 0.30 -0.02 -0.13 -0.13 0.20 -0.04 -0.14 0.24 0.20 -0.13 0.16 -0.03 0.02 -0.04 -0.06 -0.01 0.01 -0.02 0.06 0.03 0.01 -0.01 -0.01 -0.03 -0.03 -0.01 -0.00 -0.04 -0.02 -0.01 0.00 0.02 -0.06 0.01 0.00 -0.03 0.00 -0.02 -0.05 0.04 -0.04 -0.05 -0.04 -0.04 -0.06 -0.00 -0.02 0.04 -0.01 0.01 -0.00 0.01 -0.03 0.02 0.02 -0.04 -0.06 -0.02 -0.01 0.01 0.02 -0.01 -0.05 -0.00 0.03 0.09 0.07 0.07 0.03 0.03 -0.01 0.01 -0.02 0.05 0.03 -0.08 0.09 0.03 -0.01 -0.01 -0.00 -0.06 -0.02 0.03 0.02 -0.04 0.01 0.06 -0.07 0.01 0.03 0.01 0.02 0.01 -0.01 -0.00 -0.02 0.03 -0.01 -0.07 0.07 -0.07 -0.02 0.00 -0.09 -0.03 -0.04 -0.05 0.02 0.11 -0.09 -0.06 0.02 0.41 0.13 0.09 -0.05 0.18 0.35 0.04 -0.02 -0.00 0.08 0.05 0.02 0.02 0.07 -0.02 -0.07 -0.02 0.09 0.02 -0.02 0.10 0.09 -0.01 0.07 0.46 -0.33 0.01 0.02 -0.16 0.17 0.02 -0.12 -0.03 0.03 0.05 -0.07 -0.01 0.12 -0.15 0.03 0.09 0.03 0.04 0.07 -0.04 -0.00 -0.02 0.03 0.01 -0.00 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.03 -0.02 0.00 0.02 0.02 0.03 0.01 -0.02 0.01 -0.05 0.02 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 0.05 -0.04 0.00 -0.03 -0.01 0.04 -0.06 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.03 -0.00 -0.04 0.04 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.00 0.04 -0.05 0.07 0.05 -0.05 0.04 0.09 0.06 0.05 -0.03 -0.01 0.01 -0.06 -0.05 -0.03 -0.03 0.02 -0.00 -0.01 -0.01 -0.01 -0.06 0.01 0.05 0.02 0.08 -0.05 0.02 0.06 0.02 0.02 -0.07 -0.05 -0.00 -0.04 -0.10 -0.02 -0.06 0.77 -0.51 0.12 0.03 0.03 -0.06 0.01 -0.00 -0.01 -0.02 -0.03 0.05 0.01 -0.08 0.09 -0.01 -0.00 0.01 -0.03 -0.05 0.03 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.01 0.01 0.01 0.00 0.01 -0.01 0.01 -0.00 0.01 0.01 -0.02 0.03 0.02 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.16 -0.16 0.00 -0.14 0.13 0.00 0.00 0.00 0.01 -0.15 0.14 0.01 0.15 -0.13 -0.00 -0.02 0.02 -0.05 -0.03 0.03 -0.01 -0.06 -0.03 -0.02 0.01 -0.03 -0.02 0.05 0.01 0.05 0.02 0.01 -0.01 0.02 0.05 0.00 0.02 -0.00 -0.01 0.01 -0.00 0.01 0.02 -0.02 -0.02 -0.01 0.03 0.01 0.00 0.02 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 -0.00 0.02 0.34 -0.33 -0.01 -0.33 0.29 0.00 0.01 0.00 0.01 -0.32 0.30 0.02 0.32 -0.29 0.10 0.02 0.02 0.12 0.05 -0.03 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 0.02 -0.01 0.02 -0.03 -0.04 0.05 -0.02 -0.01 -0.00 0.05 0.01 0.00 -0.05 -0.04 -0.03 0.04 -0.05 -0.06 0.08 0.06 0.09 0.01 -0.08 0.05 -0.06 0.01 -0.04 -0.07 -0.05 -0.03 -0.10 0.02 0.03 0.01 -0.03 -0.03 -0.09 0.05 0.02 -0.04 0.01 0.01 -0.01 0.03 0.01 -0.08 -0.01 0.01 -0.02 -0.02 -0.03 0.01 -0.03 -0.01 0.11 0.03 -0.09 0.08 0.11 0.08 0.06 -0.08 -0.10 0.07 -0.06 -0.08 0.44 0.14 0.11 -0.08 0.14 0.42 0.02 -0.09 0.09 0.01 -0.07 -0.00 0.05 -0.09 0.03 -0.00 0.06 -0.09 -0.03 0.03 -0.06 -0.17 -0.01 -0.08 -0.23 0.39 0.02 -0.04 -0.05 -0.03 0.03 -0.06 -0.05 -0.10 0.08 0.00 0.02 0.04 0.04 -0.01 0.07 0.04 -0.14 -0.04 -0.03 -0.02 0.00 -0.05 0.14 0.01 0.02 -0.03 -0.01 0.03 -0.01 -0.02 0.01 -0.00 -0.03 0.01 0.02 -0.01 -0.01 0.09 0.10 -0.07 0.00 0.05 0.00 0.00 -0.09 0.04 -0.04 0.02 0.04 -0.00 0.01 0.05 -0.01 0.01 0.00 -0.02 0.10 -0.15 0.16 -0.04 0.03 -0.10 0.01 -0.02 -0.12 -0.00 -0.01 -0.00 -0.03 0.01 -0.10 0.01 0.02 -0.08 -0.02 -0.01 0.02 -0.01 -0.00 -0.09 0.01 0.01 -0.06 -0.02 -0.03 0.00 0.01 -0.01 -0.10 -0.16 0.34 -0.01 -0.37 -0.14 -0.07 0.04 -0.01 0.06 0.06 0.04 -0.04 -0.04 0.01 0.01 -0.00 -0.03 -0.05 0.17 -0.25 -0.09 0.07 -0.18 -0.07 -0.02 -0.09 0.13 -0.08 0.06 0.04 -0.12 0.13 0.34 -0.10 0.03 0.21 -0.22 0.01 -0.13 0.04 -0.04 -0.01 -0.04 0.01 -0.09 0.00 0.02 -0.05 -0.01 0.01 0.03 0.00 -0.01 -0.14 -0.02 -0.01 -0.11 -0.01 -0.01 0.04 0.01 -0.00 -0.03 -0.10 -0.03 -0.01 -0.01 0.03 -0.00 -0.03 0.03 0.01 0.02 -0.02 -0.00 -0.01 0.08 0.04 0.05 -0.05 0.04 0.03 0.07 0.02 0.19 -0.12 0.05 0.04 0.04 0.03 0.03 -0.12 -0.01 -0.08 0.05 -0.02 0.02 -0.03 -0.02 -0.05 0.07 -0.03 -0.07 0.06 -0.02 -0.00 0.03 -0.04 0.04 -0.04 -0.03 0.02 -0.03 0.01 -0.01 -0.01 -0.03 0.02 -0.01 -0.03 0.02 -0.03 -0.01 -0.09 0.09 0.03 0.04 0.02 0.07 0.07 0.11 0.15 0.10 0.35 -0.04 -0.29 -0.02 -0.21 0.01 -0.14 0.11 0.03 -0.34 -0.01 -0.13 -0.00 0.02 -0.04 -0.03 -0.04 -0.16 0.09 0.07 0.04 -0.09 -0.02 0.03 -0.09 -0.14 0.01 -0.06 -0.09 -0.18 -0.16 -0.06 -0.16 0.19 -0.04 0.00 0.04 -0.03 0.16 -0.16 -0.03 0.11 -0.11 0.02 -0.01 -0.04 -0.04 0.10 -0.10 -0.05 0.14 -0.12 -0.04 0.00 -0.01 0.09 0.03 0.11 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.02 -0.02 -0.00 -0.10 0.14 -0.01 -0.07 0.07 0.06 0.02 -0.03 0.02 -0.03 0.01 -0.10 0.02 -0.07 -0.07 -0.06 -0.01 0.04 0.06 0.06 -0.11 -0.11 -0.06 0.03 -0.01 0.00 -0.07 0.01 -0.09 0.10 0.01 -0.02 0.00 0.04 0.02 0.01 0.04 0.01 0.01 0.01 -0.01 -0.00 0.04 0.03 -0.03 0.05 0.03 -0.03 0.02 -0.09 0.08 0.09 -0.05 0.24 0.05 -0.17 -0.06 0.04 -0.06 -0.00 0.03 -0.16 -0.10 -0.12 -0.10 0.06 -0.02 -0.03 -0.03 0.10 -0.09 -0.02 0.15 0.16 -0.27 0.13 0.01 -0.12 -0.06 -0.10 0.03 -0.31 -0.18 0.13 0.06 -0.17 -0.01 -0.01 0.14 0.14 0.04 0.03 -0.12 0.01 -0.04 -0.00 0.04 0.16 -0.12 0.06 0.17 -0.11 0.02 -0.00 0.00 0.04 0.18 -0.18 0.07 0.19 -0.19 -0.01 -0.00 0.00 0.03 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.05 0.06 0.00 -0.02 0.04 0.01 0.02 -0.02 0.01 -0.00 0.07 -0.08 0.03 -0.02 -0.02 -0.01 0.01 -0.00 0.02 0.02 -0.04 -0.06 -0.02 0.01 -0.00 -0.11 0.08 0.01 0.13 -0.12 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.05 0.05 0.01 -0.05 0.05 0.01 0.11 -0.10 0.01 -0.04 0.14 0.05 -0.11 -0.03 0.12 0.01 0.22 -0.07 -0.27 -0.06 -0.05 -0.02 -0.00 0.01 0.01 -0.05 0.04 -0.06 -0.01 0.07 0.06 -0.13 0.05 -0.01 -0.05 -0.03 -0.04 0.01 -0.14 -0.07 0.05 -0.00 -0.07 -0.01 -0.11 0.09 0.02 0.00 -0.32 0.29 -0.00 -0.02 0.01 0.00 -0.17 0.17 0.01 -0.20 0.19 0.01 -0.00 -0.00 -0.00 -0.27 0.25 0.00 -0.28 0.26 -0.03 -0.00 -0.00 0.01 -0.11 -0.15 -0.00 0.01 0.01 0.01 -0.03 0.02 0.02 -0.00 -0.01 -0.03 0.15 0.10 -0.05 0.03 -0.11 0.03 0.09 0.18 -0.07 -0.10 0.09 -0.02 -0.01 0.04 0.01 0.07 -0.05 0.01 0.00 -0.03 -0.03 -0.02 0.01 -0.03 0.02 0.02 0.00 0.01 -0.03 -0.01 -0.02 0.02 0.03 -0.00 -0.01 0.03 -0.02 -0.02 0.02 -0.01 -0.01 0.03 0.00 0.02 0.03 -0.01 0.01 0.02 0.03 -0.01 0.16 0.11 0.19 0.01 0.11 0.18 -0.14 -0.06 -0.30 0.21 0.26 0.01 0.16 0.18 -0.07 -0.04 0.03 0.12 0.02 -0.12 -0.08 0.05 0.10 -0.29 0.01 -0.22 0.05 0.15 -0.05 -0.07 -0.23 -0.13 0.02 -0.00 -0.13 -0.07 -0.04 -0.12 -0.21 -0.03 0.14 -0.10 -0.02 -0.04 0.03 0.06 -0.04 0.01 0.03 -0.03 -0.00 0.04 -0.01 -0.02 0.05 -0.03 0.06 0.01 -0.03 0.05 -0.05 -0.00 -0.01 0.08 0.01 -0.04 -0.01 -0.01 0.01 0.02 0.03 -0.02 -0.02 -0.01 0.01 0.11 0.02 0.07 -0.08 -0.06 0.01 -0.08 0.06 0.10 -0.13 0.08 -0.18 -0.16 -0.01 -0.07 -0.08 -0.09 0.08 -0.02 -0.03 0.03 0.26 0.03 -0.02 -0.07 -0.02 -0.01 -0.02 -0.00 0.00 0.02 0.03 -0.02 0.06 0.02 0.02 0.04 -0.02 -0.00 -0.01 -0.00 0.01 0.07 0.01 0.01 0.05 -0.01 -0.02 0.06 -0.00 0.01 -0.07 0.07 0.01 -0.13 0.11 0.11 -0.13 0.04 0.10 -0.09 -0.24 -0.18 0.03 -0.07 0.09 -0.11 -0.13 0.19 -0.07 0.09 -0.14 -0.12 -0.07 0.01 -0.13 -0.17 0.14 0.34 0.03 -0.06 0.21 0.01 -0.04 0.23 0.02 -0.04 -0.00 0.19 0.09 -0.03 -0.20 0.15 0.06 0.07 -0.05 0.10 0.02 -0.00 0.06 -0.00 0.00 -0.03 -0.01 0.02 0.06 0.02 -0.00 0.05 0.01 -0.03 -0.02 0.01 0.00 -0.00 -0.00 -0.13 -0.02 -0.02 0.01 0.03 0.03 -0.02 -0.02 -0.02 0.02 -0.01 -0.05 -0.06 -0.12 -0.06 -0.02 0.14 -0.04 -0.05 -0.06 0.11 0.05 0.16 0.07 0.06 -0.11 -0.09 0.09 0.00 0.01 -0.02 -0.04 -0.02 -0.01 -0.06 0.11 0.09 -0.00 -0.06 -0.05 0.03 0.03 -0.02 -0.08 -0.10 -0.09 0.15 -0.09 -0.09 -0.01 -0.01 0.01 -0.09 0.07 0.06 0.12 0.08 0.07 0.02 0.04 0.07 -0.03 -0.09 0.07 0.23 -0.18 -0.09 0.30 0.04 0.22 0.02 -0.14 0.06 0.13 -0.01 0.10 -0.18 -0.15 0.34 0.01 0.04 0.04 -0.00 -0.01 0.06 0.03 0.11 -0.07 -0.04 -0.02 -0.01 -0.05 -0.03 -0.00 -0.02 -0.03 -0.02 0.07 0.07 0.00 -0.13 0.07 0.15 0.10 0.09 -0.06 0.00 -0.11 -0.13 0.10 -0.11 -0.13 -0.02 -0.01 0.01 -0.03 0.14 0.07 0.03 0.13 0.07 -0.01 -0.01 -0.02 -0.01 -0.02 -0.12 -0.07 -0.06 0.04 0.06 0.05 -0.03 -0.03 -0.04 0.03 -0.01 -0.01 -0.03 -0.07 -0.05 -0.02 0.09 -0.01 -0.01 -0.00 0.07 0.06 0.12 0.10 0.09 -0.09 -0.06 0.07 0.00 0.02 -0.03 -0.05 -0.02 -0.00 -0.02 0.04 0.03 -0.02 0.05 0.06 0.06 0.06 -0.04 0.19 0.11 0.14 -0.21 0.07 0.07 -0.00 -0.01 0.01 0.23 -0.07 -0.08 -0.19 -0.11 -0.14 0.02 -0.06 -0.05 -0.05 -0.05 0.09 0.16 -0.13 -0.05 0.20 0.09 0.21 -0.01 -0.02 0.12 0.08 0.01 0.07 -0.16 -0.09 0.25 0.01 0.01 0.02 0.01 0.01 0.01 0.03 0.07 -0.06 -0.04 -0.02 -0.01 -0.08 -0.03 0.01 -0.04 -0.04 -0.01 0.04 0.02 -0.04 -0.05 0.02 0.06 0.19 0.18 -0.12 0.14 0.14 0.15 -0.12 0.11 0.12 0.00 -0.01 0.00 0.17 -0.09 -0.14 -0.13 -0.12 -0.17 -0.04 -0.01 -0.01 0.01 0.00 -0.01 0.20 0.16 -0.12 -0.12 -0.08 0.07 0.09 0.12 -0.06 0.01 -0.05 -0.03 -0.07 -0.00 0.01 0.05 -0.03 -0.05 -0.06 0.03 0.04 0.05 0.03 0.03 0.04 -0.04 -0.00 -0.01 -0.02 0.01 0.02 0.00 -0.01 -0.10 0.02 0.01 -0.06 0.00 0.00 -0.16 -0.12 0.08 0.06 0.05 0.07 0.00 -0.02 -0.02 -0.03 0.01 0.01 0.08 0.02 0.02 0.01 -0.04 -0.05 0.08 -0.01 0.00 -0.05 -0.04 -0.03 0.08 -0.07 -0.06 0.11 -0.00 0.06 -0.01 -0.03 0.04 0.09 -0.07 0.01 0.05 -0.16 0.07 -0.01 0.03 0.03 -0.02 -0.05 0.10 -0.00 0.05 -0.01 -0.00 0.00 0.00 0.06 0.02 -0.02 0.02 0.02 0.00 0.04 0.01 0.03 -0.12 0.01 0.02 -0.52 -0.45 0.32 0.12 0.04 0.05 0.07 0.01 0.02 -0.09 -0.05 0.05 0.04 0.01 -0.01 -0.02 -0.03 -0.05 -0.07 -0.00 -0.01 -0.01 0.00 0.06 -0.05 -0.02 0.02 -0.04 -0.07 0.04 -0.09 -0.12 0.07 0.01 -0.06 -0.04 0.03 0.07 -0.01 0.00 -0.03 -0.06 -0.04 -0.01 0.05 0.03 0.02 0.04 0.04 0.12 -0.07 -0.01 -0.04 0.03 0.01 -0.01 -0.01 -0.16 -0.07 -0.07 -0.14 -0.01 -0.01 0.08 0.06 -0.03 0.02 0.11 0.10 0.08 -0.06 -0.08 0.11 0.07 -0.06 0.03 0.08 0.10 0.10 -0.08 -0.06 0.18 0.02 0.00 -0.07 -0.04 -0.09 0.00 -0.03 -0.06 0.04 -0.01 -0.03 0.02 0.08 0.06 -0.06 0.11 -0.08 0.06 0.19 -0.18 -0.00 -0.01 0.06 -0.01 -0.06 0.11 0.00 0.04 0.00 -0.07 0.02 0.02 0.11 0.04 -0.01 -0.03 0.04 0.02 0.01 -0.11 -0.04 -0.20 0.01 -0.13 0.27 0.22 -0.16 0.16 0.07 0.06 0.23 0.01 -0.01 0.33 0.28 -0.20 -0.08 0.00 0.06 0.01 -0.07 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 0.03 -0.13 -0.08 0.07 0.18 0.15 -0.12 0.16 0.11 -0.09 0.00 -0.02 -0.02 0.04 0.04 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 0.02 0.01 0.01 0.02 0.00 0.08 -0.03 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.07 -0.05 -0.04 -0.07 -0.01 -0.00 -0.02 -0.05 0.03 0.00 0.06 0.05 0.04 -0.03 -0.04 -0.14 -0.17 0.10 0.00 0.04 0.05 0.05 -0.04 -0.03 0.08 0.01 -0.00 -0.03 -0.01 -0.04 -0.01 -0.00 -0.02 -0.00 0.00 -0.02 0.02 0.05 0.03 -0.06 0.10 -0.04 0.00 0.16 -0.09 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.01 0.00 -0.04 0.01 0.01 0.04 0.02 0.00 -0.02 0.01 0.01 -0.00 -0.06 -0.03 -0.09 -0.00 -0.08 -0.05 -0.13 0.05 0.07 0.04 0.03 0.11 0.01 -0.01 -0.49 -0.51 0.33 -0.05 -0.00 0.03 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.02 -0.01 0.01 -0.01 0.01 0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.00 0.19 -0.18 0.00 -0.00 0.00 -0.01 -0.09 0.10 0.00 -0.10 0.08 0.00 -0.00 -0.00 -0.00 0.13 -0.11 0.01 0.12 -0.12 0.00 -0.19 0.17 -0.03 -0.00 0.04 0.01 -0.03 -0.01 0.04 -0.01 0.04 -0.06 -0.03 0.01 0.01 0.04 -0.02 0.00 0.04 -0.02 -0.00 -0.01 0.00 0.00 0.01 -0.02 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.16 0.13 0.01 0.00 -0.00 -0.01 -0.38 0.37 0.00 -0.40 0.37 0.00 -0.01 0.00 -0.01 0.19 -0.17 0.01 0.17 -0.17 0.02 -0.00 -0.00 0.03 0.00 0.06 -0.05 0.13 -0.03 0.04 -0.10 -0.03 0.10 -0.09 -0.01 0.01 -0.02 -0.02 -0.11 0.12 -0.04 0.03 -0.06 -0.10 -0.07 0.01 0.03 -0.02 -0.05 -0.06 -0.27 0.31 0.01 -0.02 -0.11 0.11 0.10 -0.01 -0.01 0.01 0.10 0.10 0.06 0.00 0.01 0.06 -0.05 0.06 0.03 -0.05 -0.06 -0.03 0.03 0.03 0.10 -0.10 -0.02 0.04 -0.05 -0.05 -0.04 0.03 0.03 -0.07 -0.00 -0.00 0.00 -0.07 -0.12 0.06 -0.05 -0.09 0.04 -0.08 -0.05 -0.07 -0.07 -0.05 -0.22 0.33 0.01 -0.27 0.28 0.02 -0.02 -0.12 0.12 -0.01 -0.11 0.12 -0.01 -0.10 0.11 0.10 0.03 -0.03 0.14 0.01 -0.00 0.05 0.00 -0.02 -0.03 -0.00 0.01 0.01 0.12 0.08 0.08 -0.23 0.05 -0.02 -0.04 -0.04 -0.10 -0.01 -0.00 0.11 -0.06 0.01 0.12 -0.01 -0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.02 0.11 -0.03 -0.10 0.04 0.01 0.05 0.01 -0.04 0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.02 0.10 -0.06 -0.05 -0.19 0.06 0.05 -0.06 -0.16 -0.13 0.22 -0.04 -0.11 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.05 0.23 0.25 -0.00 0.01 -0.01 -0.02 0.02 -0.03 0.05 -0.03 -0.03 -0.03 -0.04 -0.03 -0.04 0.04 0.01 0.08 -0.01 -0.02 -0.06 -0.02 -0.03 0.00 0.00 0.02 0.29 -0.03 -0.07 0.09 0.02 -0.01 -0.05 -0.23 -0.31 0.10 -0.14 -0.21 0.13 -0.02 -0.13 0.22 0.02 -0.16 0.00 0.02 0.00 -0.00 -0.01 0.03 0.01 0.04 -0.02 0.04 -0.00 -0.01 -0.00 0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.04 0.04 -0.09 0.28 0.22 0.05 0.16 -0.07 0.07 -0.07 -0.01 -0.06 -0.07 -0.03 -0.05 0.01 -0.01 0.13 0.00 0.03 -0.11 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.02 -0.10 -0.04 0.01 -0.01 0.01 0.01 -0.05 0.12 0.01 0.07 -0.05 0.02 -0.05 0.04 -0.06 0.02 0.04 0.02 0.06 -0.09 -0.04 -0.03 -0.01 0.01 0.01 0.03 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.03 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.01 -0.02 -0.02 0.01 -0.00 0.01 0.25 0.06 -0.31 -0.17 0.36 0.29 -0.31 0.08 -0.17 0.39 0.11 -0.10 -0.10 0.00 0.04 -0.04 0.03 -0.02 0.01 0.15 -0.11 -0.02 -0.00 0.03 -0.00 0.14 -0.11 -0.23 0.01 0.06 0.14 0.05 0.02 -0.07 0.06 0.06 0.00 0.03 0.02 -0.00 -0.06 0.11 -0.01 -0.05 0.02 0.01 -0.03 0.04 0.01 0.02 -0.04 0.01 0.00 0.01 -0.02 -0.02 0.03 -0.04 0.04 -0.05 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 -0.03 -0.02 -0.02 0.02 -0.00 0.01 -0.00 0.02 -0.03 0.01 -0.01 0.02 0.01 0.03 0.02 -0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.06 -0.03 -0.03 -0.00 -0.04 0.04 -0.00 -0.00 -0.00 0.01 -0.04 -0.01 0.01 0.11 -0.03 -0.00 0.00 0.00 0.03 -0.06 -0.01 0.03 0.11 -0.03 -0.03 -0.03 0.02 0.00 0.01 -0.05 -0.01 0.04 0.05 -0.02 0.01 -0.05 0.07 0.06 0.02 0.01 -0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.03 -0.01 -0.01 -0.02 0.04 0.00 0.05 -0.03 -0.05 0.00 0.01 0.05 0.02 0.00 0.00 0.02 0.01 0.01 -0.01 0.01 -0.06 0.05 -0.10 0.01 0.02 -0.01 -0.00 0.13 -0.16 -0.01 -0.41 0.45 -0.00 0.00 -0.00 0.08 0.14 -0.16 0.07 -0.46 0.47 -0.01 -0.00 -0.00 -0.01 -0.00 -0.03 0.01 0.02 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.04 0.03 0.05 -0.03 0.01 -0.01 -0.00 -0.02 0.07 -0.01 0.01 -0.04 -0.03 -0.06 -0.05 0.00 0.04 -0.00 0.01 0.01 -0.01 0.01 0.01 0.13 0.08 0.05 0.01 0.01 -0.01 0.01 0.00 0.00 -0.03 -0.00 0.11 -0.01 -0.05 -0.11 0.01 -0.01 -0.00 -0.07 0.01 0.13 -0.05 -0.05 -0.12 0.08 0.03 -0.00 0.05 -0.00 0.04 0.01 -0.02 -0.02 0.00 -0.03 0.01 -0.09 -0.05 -0.04 -0.06 -0.01 0.04 -0.04 0.01 0.01 0.00 -0.03 -0.01 0.01 0.04 -0.08 -0.00 -0.07 0.04 0.05 -0.00 -0.02 -0.07 -0.02 -0.00 -0.03 -0.02 -0.01 -0.02 0.02 -0.01 0.14 -0.04 0.17 -0.03 -0.05 0.03 0.02 0.41 -0.30 -0.00 -0.26 0.09 0.00 0.00 0.01 -0.15 0.42 -0.34 -0.20 -0.25 0.14 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.04 -0.02 0.02 0.01 0.02 0.01 0.03 0.02 -0.05 0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.06 -0.02 -0.04 -0.00 0.08 -0.07 -0.00 -0.00 0.00 0.01 -0.09 0.04 0.00 -0.01 0.08 0.00 0.00 -0.00 0.03 -0.10 0.03 0.02 0.01 0.07 -0.03 0.05 -0.05 -0.03 0.00 0.01 0.02 0.00 0.03 0.03 0.01 0.03 0.02 -0.03 -0.00 0.06 0.06 -0.05 0.01 0.03 -0.00 -0.00 0.04 -0.02 -0.01 -0.02 0.04 -0.00 0.05 -0.03 -0.05 0.01 0.01 0.04 0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 0.02 -0.07 -0.24 0.18 0.03 0.04 -0.02 0.01 0.36 -0.38 0.00 0.21 -0.13 -0.00 -0.01 -0.00 0.09 0.43 -0.43 0.09 0.23 -0.17 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.04 -0.09 0.01 0.04 -0.10 0.03 -0.01 0.11 0.12 -0.05 -0.08 0.02 -0.02 0.04 -0.08 -0.00 0.07 -0.06 0.03 0.04 -0.09 -0.04 -0.05 -0.00 0.01 0.06 -0.02 0.00 -0.04 0.04 0.02 0.01 0.01 0.00 0.01 -0.02 -0.00 0.01 -0.02 0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.24 0.04 0.32 0.25 -0.15 0.09 0.33 -0.10 0.15 -0.22 -0.31 -0.10 0.06 0.17 -0.08 -0.04 0.12 -0.01 0.00 0.19 -0.11 -0.04 -0.04 0.10 -0.02 0.17 -0.11 -0.21 0.05 0.03 0.19 0.07 -0.00 -0.16 0.06 0.05 0.02 0.05 0.09 0.05 -0.07 0.10 -0.04 -0.07 0.05 0.00 -0.06 0.05 -0.01 -0.03 0.00 -0.00 -0.02 0.00 -0.00 -0.12 0.12 -0.03 -0.05 0.04 -0.00 0.00 -0.00 0.00 0.00 0.01 0.03 0.03 -0.02 0.00 0.01 -0.01 0.04 0.02 -0.03 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.11 -0.11 0.09 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.03 -0.02 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.02 -0.00 -0.01 -0.00 0.04 0.02 -0.02 -0.02 -0.03 0.04 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.02 -0.05 0.04 0.59 0.64 -0.37 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.14 0.15 -0.09 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 0.02 0.02 -0.02 0.02 0.03 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.02 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.11 -0.12 0.08 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.03 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.03 0.04 0.02 -0.06 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.02 0.01 0.00 0.02 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.01 0.06 -0.06 -0.13 -0.15 0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 0.62 0.60 -0.38 0.01 0.02 -0.02 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.12 0.02 0.02 0.02 -0.05 0.00 -0.05 0.02 -0.03 -0.01 0.01 -0.01 -0.01 0.09 0.05 0.07 0.01 0.04 0.01 -0.03 0.00 0.01 -0.03 -0.03 -0.04 0.05 0.04 0.19 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.04 -0.02 0.05 -0.02 0.02 -0.02 -0.00 -0.04 0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.04 -0.03 0.02 -0.02 -0.01 0.01 0.01 0.02 -0.01 0.01 -0.00 -0.02 0.01 0.15 0.08 -0.10 -0.04 0.08 -0.10 -0.06 -0.06 -0.08 -0.05 -0.51 -0.24 0.21 0.26 0.08 -0.39 0.00 0.01 0.02 0.00 -0.02 0.04 0.00 0.02 -0.01 -0.11 0.02 0.02 0.10 0.04 0.00 -0.05 0.04 0.03 -0.00 0.02 -0.08 -0.07 0.24 -0.19 0.13 0.08 -0.07 0.01 -0.01 -0.02 0.01 0.02 0.01 -0.17 -0.05 0.13 0.05 0.07 -0.07 0.03 0.06 -0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.05 -0.02 -0.15 0.10 -0.15 -0.05 -0.12 0.28 0.22 0.00 -0.01 -0.02 0.02 0.03 0.01 -0.01 0.03 0.03 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 0.03 0.00 0.01 -0.01 -0.23 0.03 -0.20 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.30 -0.12 0.22 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.03 0.02 0.08 0.03 -0.04 0.00 0.05 -0.04 -0.01 -0.00 -0.04 -0.03 -0.07 -0.13 0.05 0.00 0.07 -0.09 -0.00 0.00 0.02 0.00 -0.02 0.04 0.00 0.03 -0.02 -0.10 0.01 0.02 0.08 0.03 0.01 0.01 0.03 0.02 -0.01 -0.01 -0.04 0.01 0.14 -0.13 0.12 -0.08 -0.44 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.25 -0.36 0.13 0.00 0.04 -0.04 -0.01 0.03 -0.03 -0.00 0.00 -0.00 -0.02 -0.01 -0.06 -0.00 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.02 0.02 0.06 0.05 -0.05 0.05 0.02 -0.07 -0.07 0.01 -0.00 0.06 -0.04 -0.01 -0.00 0.02 0.04 0.03 0.02 0.04 -0.01 -0.02 0.01 0.04 -0.05 0.09 -0.10 -0.03 -0.04 0.03 -0.01 0.00 -0.02 0.01 -0.00 -0.01 0.00 0.01 0.02 0.02 -0.01 0.02 0.02 0.01 -0.04 0.02 0.04 0.01 -0.01 -0.01 0.01 0.11 -0.04 -0.17 -0.02 0.05 -0.02 -0.09 0.03 0.02 -0.07 0.03 0.02 -0.13 -0.01 0.03 0.07 0.08 -0.13 0.00 0.03 -0.10 -0.01 0.07 -0.12 -0.02 -0.10 0.06 0.20 0.01 -0.07 -0.14 -0.03 -0.05 -0.15 -0.07 -0.05 -0.00 0.05 0.01 -0.13 -0.54 0.54 -0.00 -0.04 -0.02 0.01 0.01 -0.03 0.01 0.04 -0.00 0.04 0.01 0.01 0.03 -0.17 0.15 0.05 -0.09 0.11 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 -0.03 0.05 -0.12 -0.01 0.03 0.01 -0.02 0.08 0.05 -0.00 -0.02 0.00 0.05 -0.04 0.03 0.02 -0.00 0.01 -0.03 -0.10 0.06 0.01 0.02 -0.08 0.02 0.06 -0.05 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.00 -0.01 0.01 0.05 0.06 0.27 -0.11 -0.08 -0.09 -0.02 -0.06 -0.13 0.21 0.04 -0.03 -0.04 -0.05 0.02 0.05 -0.01 -0.04 -0.01 -0.07 0.18 -0.01 -0.14 0.22 0.00 0.09 -0.02 -0.30 -0.08 0.13 -0.00 -0.03 0.15 0.41 0.06 0.06 -0.02 0.01 -0.01 0.03 -0.37 0.37 -0.02 -0.02 0.01 -0.00 0.05 -0.04 0.01 0.04 -0.04 0.01 0.02 -0.01 -0.01 -0.10 0.11 -0.03 -0.09 0.07 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.10 -0.04 0.02 -0.04 0.03 0.00 -0.02 0.00 0.02 -0.00 -0.02 0.01 0.04 -0.00 0.00 0.02 0.00 0.01 -0.10 0.03 -0.05 0.11 -0.03 0.03 0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.02 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.07 0.00 0.00 0.00 0.01 0.04 0.04 -0.01 -0.01 0.06 -0.00 -0.00 -0.05 -0.03 0.01 0.05 -0.01 -0.04 0.05 -0.34 0.39 0.23 0.21 -0.15 0.24 0.23 -0.29 0.22 0.13 -0.10 0.32 0.11 -0.15 -0.24 0.04 -0.01 0.00 0.01 0.00 0.05 -0.07 0.06 -0.01 -0.01 -0.00 -0.00 0.10 -0.09 0.00 0.10 -0.10 0.00 0.01 0.00 -0.02 -0.09 0.09 -0.02 -0.11 0.09 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.03 0.00 0.01 -0.03 0.00 -0.00 -0.00 -0.03 0.03 -0.00 0.03 -0.03 -0.00 0.00 0.00 -0.00 -0.05 0.05 -0.00 -0.07 0.07 0.00 -0.00 -0.00 0.00 0.04 -0.04 0.00 0.07 -0.06 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.01 -0.00 0.01 0.03 -0.03 -0.03 -0.01 0.01 0.00 -0.00 -0.02 -0.00 0.02 -0.01 0.09 -0.11 -0.05 -0.04 0.02 -0.06 -0.06 0.07 -0.04 -0.02 0.01 -0.06 -0.02 0.02 0.02 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.15 -0.15 0.00 0.00 0.00 0.01 0.30 -0.28 0.01 0.40 -0.37 -0.00 -0.00 -0.00 -0.01 -0.26 0.24 -0.01 -0.38 0.36 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.07 -0.02 -0.07 -0.04 0.02 0.00 -0.03 0.04 0.07 0.01 -0.05 -0.00 -0.02 0.02 0.01 0.05 0.04 0.01 -0.02 -0.04 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.05 0.05 0.00 0.04 -0.04 -0.01 0.01 0.00 0.00 0.05 -0.05 -0.00 -0.04 0.04 -0.00 0.00 0.00 -0.15 -0.01 -0.23 0.01 0.11 0.15 0.18 -0.02 0.05 -0.01 -0.14 -0.06 0.01 -0.06 0.03 -0.00 -0.05 0.03 -0.01 -0.05 -0.14 -0.02 0.11 -0.24 -0.04 -0.27 0.17 -0.21 -0.00 0.07 0.15 0.04 0.05 0.10 0.07 0.06 -0.04 -0.06 -0.10 -0.02 -0.01 0.03 -0.01 0.00 -0.01 0.01 0.29 -0.28 0.01 -0.21 0.20 -0.01 -0.00 -0.01 0.00 -0.27 0.25 0.00 0.21 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.05 0.01 0.07 0.03 -0.01 -0.00 0.03 -0.04 -0.07 -0.01 0.05 -0.01 0.01 -0.01 -0.01 -0.04 -0.03 -0.01 0.01 0.03 0.00 -0.03 0.01 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.06 0.06 0.00 0.04 -0.04 0.01 -0.01 -0.00 -0.00 0.05 -0.05 0.00 -0.04 0.04 0.00 -0.00 -0.00 0.16 0.01 0.20 0.01 -0.10 -0.12 -0.16 0.01 -0.05 -0.02 0.15 0.07 0.00 0.04 -0.02 -0.01 0.03 -0.00 0.00 0.05 0.11 0.01 -0.10 0.21 0.03 0.22 -0.14 0.16 0.01 -0.05 -0.11 -0.03 -0.04 -0.10 -0.06 -0.04 0.02 0.03 0.06 0.01 0.05 -0.07 0.01 0.00 0.01 0.01 0.34 -0.32 -0.02 -0.25 0.22 0.00 -0.00 0.01 -0.02 -0.30 0.27 0.02 0.23 -0.22 -0.00 0.00 0.00 -0.00 0.02 0.03 0.01 0.01 -0.03 0.02 0.01 0.05 -0.00 -0.00 -0.01 0.01 0.01 -0.03 0.15 0.05 -0.07 0.09 0.03 0.00 0.05 0.05 0.05 -0.12 -0.03 -0.04 -0.11 -0.09 0.01 -0.04 0.01 0.03 -0.02 -0.06 -0.03 -0.05 -0.00 -0.02 -0.04 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.01 0.02 -0.02 -0.01 0.03 0.03 0.02 0.01 -0.00 -0.00 0.34 0.02 0.24 0.14 -0.07 -0.04 -0.10 -0.03 0.00 -0.17 0.02 0.00 0.19 -0.05 0.03 -0.21 -0.05 0.23 0.01 -0.20 0.11 0.09 0.12 -0.16 0.09 -0.07 -0.00 -0.27 0.09 0.03 0.31 0.11 -0.02 -0.14 0.11 0.07 -0.10 -0.19 -0.27 -0.19 -0.05 0.07 0.00 0.04 0.00 0.01 -0.04 0.03 -0.00 0.04 -0.01 -0.01 -0.04 -0.04 0.02 0.01 -0.05 0.07 -0.01 0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 -0.03 -0.00 0.00 0.00 -0.07 -0.01 -0.03 -0.09 -0.00 0.03 0.13 -0.09 0.06 0.02 -0.04 0.04 -0.11 0.10 -0.04 0.06 0.04 -0.01 -0.02 -0.00 -0.00 0.04 0.03 -0.07 0.02 -0.02 -0.03 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.39 -0.02 -0.13 0.25 0.17 0.27 -0.06 0.20 0.32 -0.38 -0.04 0.05 -0.08 0.01 -0.01 0.10 -0.02 -0.08 0.00 -0.06 0.07 0.02 0.02 -0.02 0.02 0.03 -0.04 -0.17 -0.08 0.09 -0.01 -0.03 0.12 0.38 0.04 0.03 0.05 0.08 0.12 0.04 0.03 -0.09 -0.01 -0.01 0.00 -0.01 0.01 0.02 -0.05 -0.01 -0.04 0.00 0.03 0.02 -0.05 -0.01 -0.01 0.02 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.01 -0.00 0.03 -0.05 0.00 -0.02 -0.00 0.01 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 -0.00 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.02 0.05 0.20 0.21 0.11 -0.19 -0.20 0.01 -0.01 -0.00 0.05 -0.12 -0.13 0.01 0.13 0.14 -0.20 -0.01 -0.02 0.01 0.01 -0.00 -0.04 0.02 0.01 0.01 0.00 -0.00 0.04 -0.04 -0.03 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.05 0.05 0.03 0.03 -0.04 0.02 0.00 -0.02 0.01 -0.02 0.01 -0.05 -0.02 0.02 0.07 -0.01 -0.00 0.01 0.01 0.03 0.01 0.05 -0.03 -0.00 0.02 0.03 -0.19 0.28 0.29 -0.12 -0.31 -0.32 0.00 0.01 0.03 -0.15 -0.23 -0.24 -0.22 0.20 0.20 0.00 0.00 0.00 0.03 -0.01 -0.00 0.01 -0.05 -0.01 0.05 0.04 0.14 -0.02 -0.01 -0.04 0.07 -0.04 0.02 -0.14 0.21 -0.04 0.08 0.02 -0.02 -0.05 -0.07 -0.05 -0.07 0.02 0.07 0.03 0.01 0.05 0.07 -0.01 -0.02 -0.03 -0.07 0.04 0.06 0.01 -0.04 0.06 0.01 0.01 -0.01 -0.06 -0.11 0.01 0.04 0.03 0.02 -0.05 -0.04 -0.04 0.05 0.02 -0.03 -0.00 0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.00 -0.09 -0.02 0.03 0.14 -0.09 -0.06 -0.06 -0.02 -0.03 -0.18 0.21 0.18 -0.13 -0.15 0.08 0.08 -0.03 -0.06 -0.01 0.23 -0.21 -0.12 -0.15 0.15 -0.11 -0.02 0.07 -0.03 0.10 -0.05 0.23 0.09 -0.10 -0.35 0.03 0.02 -0.05 -0.05 -0.11 0.21 -0.24 0.16 0.01 -0.09 -0.14 -0.04 0.03 0.08 -0.07 -0.06 -0.12 -0.01 -0.05 -0.12 -0.08 -0.01 -0.04 -0.08 0.00 0.02 -0.00 -0.00 -0.00 -0.02 -0.03 -0.08 -0.00 -0.02 -0.08 0.13 0.07 0.31 -0.02 -0.03 -0.08 -0.04 0.02 -0.00 0.05 -0.06 0.16 -0.06 -0.03 0.02 0.07 0.05 0.06 0.03 -0.03 -0.09 -0.05 0.07 -0.03 -0.02 -0.03 -0.03 0.02 0.05 -0.00 -0.03 -0.02 0.02 -0.03 -0.01 -0.01 -0.01 -0.10 -0.14 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.06 0.06 0.01 0.02 -0.01 -0.01 0.01 0.01 0.02 0.00 -0.00 -0.00 0.12 0.01 -0.04 -0.12 0.07 0.06 0.02 0.04 0.07 0.07 -0.20 -0.17 0.07 -0.01 0.01 -0.15 0.31 0.00 0.00 -0.00 0.12 0.03 -0.05 0.13 0.03 0.17 -0.12 0.12 -0.07 0.00 -0.20 -0.08 0.06 0.20 -0.05 -0.04 0.07 0.09 0.11 -0.16 0.19 -0.14 0.07 -0.19 -0.22 0.00 0.02 -0.01 0.02 0.00 0.04 0.01 -0.18 -0.28 0.02 -0.02 -0.00 0.03 0.02 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.05 0.00 0.01 0.01 -0.00 -0.02 0.01 -0.01 0.17 -0.01 -0.05 -0.03 0.05 0.07 -0.01 0.10 -0.00 -0.01 -0.10 -0.02 -0.06 -0.01 0.03 -0.07 -0.07 0.00 0.05 0.05 -0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.03 0.05 0.00 0.01 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 -0.09 -0.04 0.08 0.11 0.08 0.01 0.10 -0.06 -0.21 -0.14 0.12 -0.12 0.03 -0.05 -0.11 0.13 -0.00 0.22 0.03 -0.06 -0.26 0.42 -0.04 0.32 -0.17 0.28 -0.03 -0.06 -0.22 -0.05 -0.04 -0.03 -0.10 -0.07 -0.08 -0.19 -0.28 -0.12 -0.03 0.05 -0.04 0.07 0.08 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.02 0.04 -0.02 -0.01 -0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.11 -0.04 -0.00 -0.02 -0.00 -0.02 -0.04 0.00 0.01 0.02 -0.03 0.02 0.05 -0.12 0.07 0.25 -0.02 0.03 -0.07 0.08 0.08 0.02 -0.00 -0.09 -0.03 0.04 -0.00 -0.13 0.05 0.02 0.00 0.02 -0.09 -0.03 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.02 0.05 0.10 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.18 0.01 0.19 -0.06 -0.11 -0.17 -0.11 -0.04 -0.09 0.00 0.09 0.03 0.28 -0.12 -0.07 -0.09 0.09 0.13 -0.00 0.13 -0.15 -0.08 -0.03 -0.00 -0.09 -0.10 0.12 -0.24 0.11 0.01 0.45 0.13 -0.02 -0.13 0.14 0.10 0.11 0.16 0.22 -0.10 0.05 -0.04 -0.04 0.08 0.14 0.01 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.05 -0.01 -0.01 0.04 -0.01 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.03 -0.04 -0.09 0.01 0.01 0.00 0.00 0.00 0.04 -0.10 -0.10 -0.00 0.10 0.10 0.32 0.02 0.04 -0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.02 0.01 -0.00 -0.01 0.01 0.00 0.01 0.02 0.02 0.05 -0.00 0.01 -0.00 0.00 0.00 -0.38 0.05 0.04 -0.30 -0.08 -0.10 0.00 0.00 0.00 -0.28 -0.28 -0.31 -0.44 0.24 0.25 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.05 -0.03 0.05 -0.03 0.02 -0.01 0.01 -0.09 -0.13 0.02 0.03 -0.02 -0.04 -0.03 -0.02 -0.02 0.01 0.00 0.04 0.02 0.04 0.01 -0.00 -0.03 -0.02 0.04 -0.00 0.01 -0.01 0.01 -0.00 -0.03 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.07 0.00 -0.11 0.00 0.01 0.01 -0.01 0.01 0.01 0.08 0.02 0.16 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.15 0.02 0.10 -0.16 -0.01 -0.07 -0.06 0.09 0.09 0.06 -0.09 -0.09 -0.08 0.20 -0.05 0.03 -0.13 0.02 -0.00 0.02 -0.02 -0.02 -0.02 0.02 -0.02 -0.02 0.03 -0.01 0.05 -0.02 0.10 0.03 -0.04 -0.14 0.02 0.01 0.02 0.03 0.06 -0.09 0.05 -0.02 -0.39 0.42 0.08 0.03 -0.00 -0.00 -0.02 -0.01 0.01 0.03 0.31 0.49 -0.04 -0.01 -0.02 0.05 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.03 -0.03 -0.07 -0.08 0.05 0.00 0.01 -0.00 0.00 0.02 -0.00 0.04 0.07 -0.01 -0.03 -0.08 0.03 -0.02 -0.00 0.00 0.01 0.03 -0.03 0.03 0.05 -0.03 0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.02 0.01 0.01 0.02 0.00 0.03 -0.02 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.31 -0.02 -0.04 0.46 -0.03 0.18 0.17 -0.34 -0.33 -0.14 0.27 0.20 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.03 -0.06 -0.01 0.03 -0.05 -0.00 0.02 -0.02 0.04 -0.10 0.04 -0.14 -0.06 0.09 0.27 -0.03 -0.03 -0.01 -0.03 -0.03 -0.11 -0.04 0.07 -0.08 0.10 0.03 0.08 -0.01 -0.00 -0.07 0.01 -0.04 0.01 0.06 0.10 -0.11 -0.04 -0.05 0.11 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 0.01 -0.06 0.01 0.00 0.02 0.02 -0.05 -0.05 0.00 -0.00 0.02 0.09 0.05 0.09 0.03 -0.03 -0.01 -0.09 -0.06 -0.07 -0.01 0.04 0.04 -0.01 -0.03 -0.03 -0.02 -0.00 -0.01 -0.01 0.02 -0.02 -0.00 0.01 0.00 -0.01 0.04 0.05 -0.02 0.05 0.05 -0.04 -0.03 -0.03 0.05 -0.02 -0.02 0.05 -0.01 0.06 0.05 -0.01 -0.01 -0.04 -0.02 -0.03 -0.01 0.02 0.03 -0.09 -0.03 -0.15 0.04 0.03 0.03 0.00 0.01 0.01 -0.05 0.05 0.06 0.19 -0.26 0.06 -0.12 0.26 0.00 0.00 -0.04 0.07 0.04 0.02 0.01 0.04 0.05 -0.06 -0.03 -0.04 0.02 -0.07 -0.02 0.05 0.11 -0.00 -0.00 -0.04 -0.04 -0.10 0.24 -0.05 -0.02 -0.21 0.30 0.17 -0.25 0.03 0.03 0.22 0.05 0.06 0.02 0.09 0.19 0.32 0.11 0.14 -0.32 0.06 0.05 0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 -0.01 0.04 -0.01 -0.00 -0.02 -0.01 0.02 0.02 -0.04 -0.01 0.02 -0.05 -0.02 -0.04 -0.02 0.02 -0.00 0.09 0.05 0.03 -0.01 -0.04 -0.02 -0.00 0.02 0.01 0.02 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.02 -0.02 -0.04 0.03 0.03 0.00 -0.03 -0.04 -0.07 -0.02 -0.02 0.07 -0.01 -0.01 -0.02 0.01 -0.01 0.07 -0.02 -0.01 -0.04 -0.02 -0.02 -0.02 0.02 0.02 0.07 0.02 0.11 0.11 -0.01 0.04 0.03 -0.07 -0.04 -0.07 0.10 0.06 -0.10 0.20 -0.05 0.05 -0.18 0.03 -0.00 0.07 -0.07 -0.04 -0.03 0.02 -0.04 0.00 0.02 0.01 0.01 -0.00 0.05 0.01 -0.00 0.01 0.01 0.01 0.02 0.01 0.04 -0.10 -0.01 0.00 0.08 -0.13 -0.09 -0.40 0.08 0.07 0.37 0.13 0.15 -0.01 -0.01 -0.05 0.43 0.16 0.18 -0.37 0.07 0.07 -0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.10 0.09 0.13 0.07 -0.03 -0.02 -0.08 -0.06 -0.04 -0.06 -0.02 -0.06 0.10 0.02 -0.00 -0.03 -0.01 0.01 0.04 -0.04 -0.06 0.03 -0.04 -0.04 -0.01 0.02 0.03 -0.04 0.01 0.01 -0.00 -0.01 -0.02 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.40 -0.01 0.08 -0.06 0.08 0.07 0.12 0.02 0.02 -0.31 0.32 0.31 -0.02 0.14 -0.02 -0.02 -0.01 0.00 0.00 0.22 -0.02 -0.05 -0.16 0.22 -0.10 0.18 -0.06 -0.14 0.05 0.01 0.23 0.05 0.06 0.05 0.12 0.09 -0.05 -0.10 -0.15 0.18 -0.02 0.01 0.02 -0.04 -0.04 0.13 -0.05 -0.04 -0.09 -0.02 -0.07 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.08 -0.03 0.09 -0.02 -0.01 -0.04 -0.02 0.03 0.01 0.05 0.02 0.07 0.04 0.04 0.11 0.04 -0.01 -0.03 -0.03 -0.01 -0.02 -0.04 -0.00 0.02 -0.05 0.02 -0.04 -0.03 -0.00 -0.02 -0.02 0.00 -0.04 0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.04 -0.06 0.04 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.02 -0.00 -0.03 -0.01 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.28 -0.04 -0.17 0.03 -0.02 -0.04 -0.09 0.02 -0.00 0.11 -0.09 -0.09 0.03 0.34 -0.11 -0.05 -0.18 0.14 0.00 -0.04 0.11 0.08 0.03 0.03 0.07 0.08 -0.10 -0.14 -0.05 0.05 -0.01 -0.02 0.09 0.09 0.04 0.03 -0.04 -0.08 -0.14 0.08 0.00 -0.03 0.05 -0.11 -0.09 0.35 -0.11 -0.10 0.26 0.11 0.14 -0.03 0.05 0.02 -0.26 -0.12 -0.14 -0.31 0.09 0.09 0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 0.02 -0.05 0.01 0.00 0.02 0.01 -0.02 -0.01 -0.05 -0.01 -0.04 -0.02 -0.02 -0.06 -0.02 0.00 0.01 0.02 0.01 0.01 0.00 0.01 -0.00 0.02 -0.01 0.02 0.03 0.00 0.01 0.02 -0.00 0.02 0.01 0.00 -0.00 -0.04 0.00 -0.00 -0.00 0.02 0.03 0.04 -0.01 -0.01 0.05 0.02 0.02 0.01 -0.01 0.00 -0.03 -0.02 -0.02 -0.03 0.01 0.01 -0.02 -0.00 -0.00 0.19 0.02 0.11 0.01 0.01 0.03 0.07 -0.03 0.01 -0.03 0.04 0.02 -0.02 -0.18 0.06 0.03 0.09 -0.07 0.00 0.04 -0.08 -0.06 -0.03 -0.01 -0.05 -0.05 0.07 0.09 0.03 -0.03 0.02 0.01 -0.05 -0.05 -0.02 -0.01 0.02 0.04 0.07 0.04 -0.02 0.01 -0.02 0.05 0.05 0.45 -0.14 -0.13 0.39 0.18 0.20 0.02 -0.02 -0.01 -0.31 -0.15 -0.18 -0.41 0.12 0.12 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.08 -0.10 -0.01 -0.05 0.05 -0.01 0.07 0.00 0.11 0.04 0.04 -0.03 -0.01 -0.00 -0.01 -0.00 -0.02 0.02 0.02 0.01 -0.01 -0.00 -0.00 -0.01 -0.04 0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.03 0.00 -0.00 -0.02 0.00 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.04 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.08 0.01 0.03 0.06 0.10 -0.09 -0.06 -0.10 0.07 0.06 0.00 -0.03 0.03 -0.03 0.08 -0.03 -0.00 -0.02 0.05 0.02 -0.01 0.02 0.01 0.01 -0.02 -0.02 0.02 -0.01 -0.00 -0.00 -0.02 -0.06 0.00 0.00 0.04 0.08 0.13 0.01 0.00 0.01 -0.42 0.53 0.22 0.04 -0.01 -0.01 0.02 0.02 0.00 0.06 -0.36 -0.44 0.02 0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.03 -0.02 -0.00 -0.02 0.02 -0.00 0.02 -0.00 0.03 -0.12 -0.03 0.02 0.06 -0.03 0.01 -0.01 0.01 -0.05 -0.09 0.00 0.02 0.01 0.02 0.03 -0.02 0.01 0.01 0.04 0.02 -0.00 0.03 0.01 -0.00 -0.09 -0.04 -0.04 0.27 -0.03 -0.03 -0.01 -0.00 -0.02 0.02 0.02 0.02 0.06 0.04 0.04 -0.00 -0.01 -0.01 -0.05 0.04 0.04 -0.09 -0.03 -0.03 0.01 -0.02 -0.02 0.18 0.01 0.14 0.03 -0.02 -0.04 -0.07 0.06 0.00 0.19 -0.18 -0.13 -0.00 0.08 -0.00 -0.02 0.09 -0.04 0.00 0.09 -0.13 -0.09 -0.04 -0.01 -0.08 -0.03 0.07 0.07 0.00 -0.02 0.05 0.01 0.00 0.06 0.01 0.00 -0.08 -0.16 -0.26 -0.36 0.01 -0.02 -0.12 0.15 0.05 -0.35 0.14 0.13 -0.05 -0.03 -0.02 0.02 -0.12 -0.14 -0.25 -0.05 -0.06 -0.29 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.02 -0.00 0.02 -0.02 0.00 -0.02 0.00 -0.02 0.14 0.10 -0.03 -0.01 -0.01 -0.01 -0.02 -0.07 0.06 -0.01 0.04 -0.02 0.01 0.01 -0.04 0.01 -0.01 -0.01 -0.05 -0.04 -0.00 -0.04 -0.03 0.01 -0.04 -0.01 -0.01 0.11 -0.03 -0.03 0.01 0.00 0.02 0.00 0.01 0.01 0.04 0.02 0.03 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.05 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.02 -0.19 -0.16 0.09 0.09 0.36 -0.28 -0.20 -0.36 0.24 0.22 0.01 -0.04 0.00 0.01 -0.02 0.01 -0.00 -0.08 0.18 0.11 0.01 0.07 0.07 0.06 -0.09 -0.11 0.04 0.01 -0.02 -0.00 -0.03 -0.15 0.02 0.02 0.06 0.12 0.19 -0.29 0.02 0.03 0.09 -0.11 -0.04 -0.13 0.05 0.06 0.04 0.05 0.01 -0.02 0.10 0.11 -0.13 -0.03 -0.04 -0.17 0.03 0.03 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.06 0.02 -0.06 0.00 0.02 0.03 0.03 -0.03 -0.00 0.07 0.04 0.23 -0.06 -0.04 -0.13 0.03 0.02 -0.06 0.05 -0.00 0.04 0.00 -0.03 -0.01 0.04 0.00 0.04 -0.03 -0.02 -0.06 -0.02 -0.02 -0.09 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.03 0.03 -0.01 0.01 0.01 0.01 0.02 0.02 0.02 -0.02 0.00 0.01 0.01 0.01 -0.02 0.01 0.01 -0.00 -0.01 -0.01 -0.31 -0.02 -0.10 -0.08 -0.08 -0.17 -0.28 0.21 0.16 0.14 -0.10 -0.11 -0.10 -0.21 0.08 0.08 0.02 -0.08 -0.00 0.07 0.14 0.12 0.02 0.08 0.06 0.21 -0.18 -0.30 -0.07 0.09 0.08 -0.01 0.20 0.18 0.14 0.09 0.03 0.03 0.07 -0.23 0.04 0.03 -0.05 0.09 0.05 -0.04 0.02 0.02 0.09 0.04 0.07 0.04 -0.10 -0.09 -0.02 -0.01 -0.01 -0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.01 0.01 -0.00 -0.11 0.18 -0.04 0.05 -0.03 -0.03 0.05 -0.04 -0.01 0.01 0.00 0.01 -0.06 0.03 0.06 -0.01 -0.01 0.00 0.04 -0.06 -0.00 0.03 -0.06 0.02 0.02 -0.01 -0.01 -0.02 -0.02 -0.02 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.38 -0.05 -0.29 0.34 0.07 0.19 0.03 -0.11 -0.12 0.28 -0.24 -0.20 0.02 -0.03 0.01 -0.02 0.03 -0.01 0.01 0.15 0.01 -0.09 -0.16 0.15 -0.15 0.07 0.06 -0.01 0.18 -0.08 0.21 0.06 -0.11 -0.13 0.09 0.08 0.06 0.12 0.20 -0.03 0.01 -0.00 0.04 -0.04 -0.01 -0.05 0.02 0.02 0.03 0.01 0.03 -0.03 0.09 0.09 0.02 0.00 0.01 0.06 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.07 -0.09 -0.03 0.14 -0.15 -0.01 0.01 0.05 0.10 0.00 -0.03 0.03 -0.01 -0.00 -0.04 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.05 0.05 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.09 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.04 0.01 0.06 -0.01 -0.02 -0.03 -0.07 0.07 0.07 -0.02 0.03 0.02 0.03 -0.17 0.07 -0.09 0.29 -0.09 -0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.01 -0.00 -0.03 0.01 -0.03 -0.01 0.03 0.04 -0.00 -0.01 0.02 0.04 0.07 -0.04 0.01 0.01 -0.13 0.16 0.06 0.00 0.00 0.00 0.01 0.01 0.01 -0.29 0.59 0.48 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.03 0.08 -0.01 0.01 -0.03 -0.00 -0.04 -0.03 0.02 0.04 0.04 -0.07 0.09 0.05 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.04 -0.04 0.02 0.07 0.07 -0.01 0.01 -0.01 0.07 -0.03 -0.03 -0.06 -0.04 -0.04 -0.01 0.00 -0.01 -0.05 -0.03 -0.04 0.06 -0.03 -0.03 -0.01 0.09 0.09 0.27 -0.02 0.07 -0.29 -0.01 -0.14 0.44 -0.39 -0.35 0.20 -0.27 -0.21 -0.03 -0.03 0.01 0.02 -0.07 0.03 -0.00 0.02 -0.00 0.03 0.02 -0.02 0.02 0.03 -0.04 -0.04 -0.05 0.03 0.02 -0.00 0.08 0.07 0.03 0.01 0.02 0.04 0.07 0.11 -0.06 -0.05 -0.02 0.01 -0.01 -0.16 0.04 0.03 0.04 0.01 0.00 -0.02 0.03 0.02 -0.08 -0.05 -0.05 0.09 -0.05 -0.04 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.01 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.01 0.05 0.05 -0.05 0.01 -0.02 -0.01 -0.05 0.03 -0.00 0.00 0.03 0.04 0.05 -0.10 -0.05 0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.02 -0.09 -0.02 -0.03 0.07 0.13 0.14 -0.01 0.01 0.00 0.12 -0.05 -0.05 -0.05 -0.04 -0.05 -0.00 -0.00 -0.01 -0.10 -0.04 -0.05 0.08 -0.06 -0.07 -0.03 0.11 0.12 -0.16 0.02 -0.04 0.52 0.00 0.24 -0.40 0.32 0.29 -0.08 0.16 0.11 -0.02 0.03 -0.01 0.02 -0.05 0.00 0.00 -0.02 0.07 0.03 -0.01 0.05 0.01 -0.01 -0.01 -0.02 0.05 -0.01 -0.02 -0.00 -0.06 -0.08 -0.00 0.00 0.02 0.04 0.06 -0.07 -0.02 -0.04 -0.01 0.01 -0.00 -0.07 0.00 0.00 -0.08 -0.07 -0.07 -0.01 0.02 0.01 -0.10 -0.05 -0.06 -0.11 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.00 0.09 -0.06 0.05 -0.05 0.02 -0.05 -0.12 0.07 -0.08 0.00 -0.05 0.04 0.07 0.08 -0.09 -0.04 0.01 -0.03 -0.02 -0.02 0.01 0.02 0.00 0.01 -0.07 0.02 -0.02 0.00 -0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.00 -0.00 0.02 0.00 0.00 0.09 -0.06 0.04 0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 0.02 0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.16 0.02 0.10 0.13 -0.03 0.03 -0.07 0.07 0.04 0.04 -0.05 -0.03 0.16 -0.33 0.10 -0.14 0.24 -0.01 -0.00 0.04 -0.02 0.02 0.02 -0.05 0.00 0.05 -0.03 0.04 -0.05 0.01 -0.02 -0.00 0.04 0.07 -0.02 -0.01 0.19 0.36 0.59 0.00 -0.01 0.01 0.12 -0.09 0.04 0.01 -0.00 -0.00 -0.04 -0.02 -0.02 0.07 -0.13 -0.09 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.04 0.03 -0.00 0.01 -0.00 0.02 0.06 -0.03 0.04 0.06 -0.01 0.01 0.03 0.04 -0.01 -0.08 -0.01 -0.05 -0.01 0.01 0.02 -0.00 0.02 0.04 0.01 -0.02 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.00 -0.02 -0.01 -0.01 0.02 0.02 0.02 -0.05 0.03 -0.03 -0.04 0.01 0.01 0.03 0.02 0.02 -0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.00 0.01 0.01 0.02 -0.07 -0.08 0.25 0.02 0.10 0.34 0.00 0.15 -0.00 -0.04 -0.10 0.14 -0.17 -0.10 -0.04 0.11 -0.04 0.05 -0.25 0.09 0.00 -0.02 0.06 0.06 0.02 0.03 0.03 -0.01 -0.03 0.00 -0.03 0.01 -0.01 0.00 0.02 0.02 -0.01 -0.00 0.07 0.14 0.22 0.17 -0.04 -0.04 -0.04 0.01 -0.05 0.29 -0.09 -0.08 -0.32 -0.15 -0.16 -0.02 0.05 0.04 0.24 0.14 0.15 -0.27 0.09 0.09 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.02 -0.01 0.01 0.07 -0.00 -0.01 -0.00 0.03 0.02 -0.09 -0.01 -0.05 -0.03 -0.03 -0.03 0.01 0.01 0.04 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.00 0.03 0.02 0.02 -0.02 -0.06 -0.07 -0.02 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.05 0.01 0.01 -0.04 0.01 0.01 -0.01 0.04 0.04 0.28 0.02 0.12 0.44 0.01 0.21 -0.05 0.05 0.03 0.12 -0.05 -0.04 -0.01 0.05 -0.02 0.02 -0.09 0.04 0.01 -0.06 0.08 0.05 0.01 0.06 0.04 -0.05 -0.02 0.00 -0.02 0.01 -0.03 -0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.03 0.04 0.02 0.02 -0.02 0.01 -0.01 -0.30 0.09 0.08 0.35 0.16 0.19 -0.01 0.01 0.01 -0.27 -0.15 -0.17 0.36 -0.11 -0.11 0.00 -0.00 -0.00 -0.04 -0.05 -0.01 -0.03 0.05 0.03 0.00 0.01 0.02 0.08 -0.05 0.05 -0.08 -0.05 0.01 0.11 0.10 -0.03 0.07 0.02 0.04 -0.03 -0.03 -0.01 0.02 -0.02 -0.03 -0.01 -0.05 -0.00 0.02 -0.01 0.01 0.00 0.02 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.08 0.04 -0.06 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.06 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.02 -0.17 -0.01 -0.04 -0.33 -0.02 -0.16 -0.06 0.09 0.09 -0.15 0.11 0.10 0.03 0.21 -0.07 0.03 -0.25 0.08 -0.01 0.07 -0.10 -0.04 0.00 -0.11 -0.04 0.06 0.01 0.08 -0.04 -0.01 0.03 0.02 0.00 0.08 -0.03 -0.02 0.17 0.32 0.53 -0.07 0.01 0.03 -0.02 -0.05 -0.11 -0.11 0.03 0.03 0.11 0.05 0.05 -0.03 0.07 0.07 -0.12 -0.06 -0.07 0.11 -0.04 -0.04 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 0.03 0.03 -0.02 0.02 -0.00 0.01 -0.01 0.01 0.02 0.00 0.00 -0.05 0.03 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.14 0.04 -0.00 0.01 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.03 -0.02 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.02 0.02 0.01 0.01 0.02 -0.02 -0.01 0.03 -0.02 -0.03 0.15 0.48 -0.11 -0.10 0.71 -0.39 0.01 -0.04 0.05 0.00 -0.01 0.06 -0.00 -0.05 0.01 -0.08 0.01 0.03 -0.08 -0.06 0.02 -0.08 0.03 -0.01 0.01 0.03 0.05 -0.00 -0.01 0.01 0.02 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.04 0.03 0.02 0.02 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.07 0.02 -0.12 0.07 -0.09 -0.03 -0.05 0.04 -0.03 -0.01 -0.00 0.00 0.03 0.04 0.01 0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.06 0.05 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.11 -0.08 0.05 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.05 0.11 0.09 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.01 -0.04 0.02 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 -0.20 0.66 -0.16 0.10 -0.21 -0.02 -0.01 0.04 -0.04 0.01 0.01 -0.05 0.00 0.05 -0.02 0.01 -0.02 0.01 0.00 0.00 0.02 0.00 -0.00 -0.00 0.04 0.07 0.11 0.11 -0.03 -0.02 -0.18 0.35 0.26 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.16 -0.23 -0.04 -0.02 -0.02 0.04 -0.02 -0.02 -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 0.03 0.01 -0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.06 0.07 -0.10 -0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.05 -0.00 0.03 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.04 0.05 -0.01 -0.01 0.12 -0.08 -0.11 0.24 -0.25 0.11 0.13 -0.34 0.12 0.33 -0.15 0.40 -0.04 -0.21 0.36 0.20 0.04 0.37 -0.02 0.12 -0.01 -0.05 -0.07 -0.02 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.02 0.01 0.01 0.01 0.00 0.09 0.09 -0.00 -0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.03 -0.00 -0.00 -0.07 -0.03 -0.03 0.02 0.02 0.02 -0.01 0.01 -0.00 -0.07 -0.02 -0.02 0.09 0.00 0.00 0.01 -0.01 -0.01 0.09 0.02 0.03 -0.11 -0.00 -0.01 0.00 0.02 0.02 -0.07 0.00 -0.07 -0.03 -0.04 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 -0.00 0.01 -0.07 0.02 -0.02 0.08 -0.02 -0.04 0.11 -0.10 0.04 0.05 -0.15 0.03 0.15 -0.06 -0.12 0.04 0.04 -0.09 -0.06 -0.03 -0.10 0.02 -0.01 -0.02 -0.02 -0.03 0.72 -0.16 -0.15 0.03 -0.05 -0.03 0.03 -0.06 -0.06 -0.11 -0.10 -0.11 -0.00 0.02 0.03 -0.23 -0.14 -0.16 0.22 -0.11 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.01 0.01 0.02 0.02 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.06 -0.07 -0.09 -0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.07 -0.01 0.01 -0.07 0.03 -0.01 0.02 -0.01 0.03 -0.01 0.04 0.00 0.02 0.02 0.00 0.01 0.02 -0.05 0.11 -0.26 0.27 -0.07 -0.12 0.39 -0.08 -0.39 0.14 0.36 -0.08 -0.18 0.32 0.18 0.08 0.31 -0.01 0.10 -0.00 0.02 0.03 0.13 -0.03 -0.03 0.00 -0.00 0.00 0.02 -0.02 -0.02 -0.05 -0.04 -0.04 -0.00 0.00 0.00 -0.06 -0.04 -0.05 0.05 -0.03 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.05 0.07 0.07 -0.01 -0.04 -0.04 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 0.02 -0.08 -0.09 -0.00 0.00 0.00 0.10 0.02 0.02 -0.11 0.00 0.00 -0.00 0.00 0.00 -0.10 0.01 0.01 0.08 0.03 0.03 0.01 -0.06 -0.06 -0.03 0.01 -0.06 -0.01 -0.04 -0.03 0.06 0.01 0.18 0.07 0.17 0.01 -0.00 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.00 0.03 0.01 -0.00 0.02 -0.01 -0.03 0.01 0.02 -0.00 -0.01 0.02 0.01 0.01 0.02 0.00 0.01 -0.01 0.01 0.01 0.67 -0.12 -0.11 0.00 -0.01 -0.00 -0.29 0.15 0.14 0.24 0.17 0.19 -0.00 0.00 0.00 0.13 0.14 0.15 -0.15 0.11 0.11 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.02 -0.02 0.02 -0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.02 -0.02 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.07 0.03 -0.11 0.05 -0.12 -0.05 0.39 -0.08 0.50 0.45 0.46 -0.09 -0.17 -0.06 -0.02 -0.10 0.11 0.17 0.00 0.03 0.03 0.00 0.01 -0.05 -0.05 0.04 0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.04 -0.01 0.04 0.02 0.00 0.00 0.01 -0.09 0.01 0.01 -0.04 0.04 0.00 0.05 -0.02 -0.02 -0.06 -0.04 -0.05 0.00 -0.02 -0.03 -0.00 -0.01 -0.01 0.03 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.08 -0.06 -0.01 0.03 0.03 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.03 -0.01 -0.01 -0.06 0.04 0.05 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.05 0.05 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 0.01 0.17 -0.04 0.21 0.19 0.19 -0.04 0.49 0.19 0.05 0.28 -0.35 -0.48 -0.01 0.08 0.04 0.06 0.03 -0.03 -0.04 0.00 0.02 -0.07 -0.09 0.09 0.05 0.04 -0.07 -0.03 -0.13 -0.11 0.00 -0.01 -0.01 -0.04 0.01 0.00 0.09 -0.09 0.00 0.02 -0.01 -0.01 -0.02 -0.02 -0.02 -0.00 0.05 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 0.01 -0.03 -0.02 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.03 0.02 0.00 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -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 0.03 -0.01 0.02 0.01 0.05 -0.01 0.06 0.05 0.05 -0.01 0.04 0.06 -0.00 0.05 -0.08 -0.05 0.00 -0.37 -0.31 -0.30 -0.14 0.08 0.26 0.10 -0.15 0.03 0.41 -0.24 -0.24 -0.14 -0.02 0.14 0.32 0.29 0.01 0.02 0.03 -0.01 0.00 0.00 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 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 -0.03 -0.03 -0.01 0.02 0.01 -0.01 0.01 -0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.00 0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.12 0.06 -0.11 -0.03 -0.02 0.00 -0.02 -0.02 -0.02 0.01 -0.11 0.07 -0.03 -0.02 0.01 0.06 0.06 -0.34 -0.03 -0.40 -0.14 -0.14 -0.09 0.27 -0.03 0.15 -0.42 0.12 0.16 0.02 0.43 -0.31 0.05 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 0.11 0.10 0.04 -0.07 -0.05 0.03 -0.03 0.01 0.01 0.01 0.02 -0.01 -0.02 -0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.01 0.02 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.08 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.03 -0.12 0.05 -0.12 -0.04 -0.02 0.00 -0.03 -0.02 -0.03 0.00 0.54 -0.26 0.11 0.13 -0.09 -0.35 0.05 -0.28 -0.02 -0.32 -0.12 -0.09 -0.06 0.20 -0.03 -0.07 -0.02 0.05 0.05 0.05 -0.11 0.04 -0.11 -0.07 -0.00 -0.02 -0.03 0.02 -0.00 -0.01 -0.10 0.09 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.14 -0.21 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.00 -0.01 -0.00 0.02 -0.02 -0.04 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.03 0.01 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -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 -0.19 -0.10 0.33 -0.08 0.37 0.18 0.05 -0.01 0.08 0.07 0.07 -0.02 0.05 -0.08 0.02 -0.00 0.01 -0.01 -0.09 -0.02 -0.38 0.10 -0.02 0.26 0.42 -0.15 -0.15 0.04 -0.26 0.11 0.11 0.03 0.19 -0.21 -0.03 -0.10 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.03 0.00 0.02 -0.00 0.00 -0.00 0.02 -0.02 -0.05 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.01 0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -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 -0.17 -0.11 0.38 -0.10 0.40 0.18 0.04 -0.01 0.05 0.05 0.04 -0.02 -0.13 0.01 -0.02 -0.06 0.07 0.10 0.07 -0.20 0.14 -0.28 -0.07 -0.21 -0.22 0.25 0.03 -0.15 0.06 0.06 0.04 0.09 -0.33 0.18 -0.25 -0.13 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 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 0.02 0.02 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.03 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.11 -0.07 0.27 -0.07 0.27 0.13 0.00 0.00 0.01 -0.00 0.01 0.00 0.14 -0.07 0.03 0.05 -0.06 -0.09 0.03 0.16 0.29 0.07 0.08 -0.20 -0.30 0.05 0.13 0.19 0.05 -0.14 -0.15 -0.16 0.38 -0.16 0.39 0.24 0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -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 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.13 0.01 0.01 -0.00 0.00 0.00 -0.07 0.06 0.06 -0.03 -0.06 -0.06 -0.00 0.00 0.00 -0.11 -0.09 -0.10 -0.13 0.06 0.06 0.12 0.02 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.04 0.01 -0.02 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 -0.00 -0.00 0.46 -0.09 -0.08 0.40 0.13 0.16 0.00 -0.00 -0.00 0.42 0.16 0.18 0.44 -0.11 -0.11 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.10 -0.02 0.03 -0.08 -0.08 0.09 -0.13 -0.05 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.17 0.22 0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.18 0.16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.18 0.09 -0.05 -0.10 0.17 0.11 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.02 0.00 0.01 0.01 0.01 -0.04 0.03 -0.04 -0.02 0.00 0.00 0.01 -0.01 0.00 0.01 0.30 -0.45 -0.22 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.36 -0.46 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.03 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 0.06 0.00 0.00 -0.00 -0.22 -0.23 -0.00 0.00 0.00 -0.14 0.12 0.13 0.10 0.15 0.16 -0.00 0.00 0.00 -0.04 -0.15 -0.16 0.13 -0.15 -0.16 -0.06 0.25 0.26 -0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.02 0.01 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.21 -0.03 -0.02 0.00 -0.00 -0.00 0.32 -0.01 0.00 -0.42 -0.08 -0.10 -0.00 -0.00 -0.00 0.28 -0.01 -0.00 -0.33 -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 -0.01 -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 0.05 0.00 0.00 -0.23 -0.02 -0.02 -0.00 0.00 0.00 0.32 -0.04 -0.03 0.29 0.07 0.09 -0.00 0.00 0.00 -0.25 -0.05 -0.07 -0.26 0.02 0.02 0.12 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -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 -0.04 0.01 0.02 0.00 -0.00 -0.00 -0.38 0.18 0.17 -0.32 -0.21 -0.24 0.00 -0.00 -0.00 0.17 0.16 0.18 0.22 -0.13 -0.13 -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 -0.00 -0.00 0.05 -0.01 -0.01 0.00 -0.01 -0.01 -0.43 0.24 0.23 0.05 -0.05 -0.04 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.47 -0.20 -0.19 -0.08 0.06 0.06 -0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.05 0.03 0.03 0.01 0.01 0.01 -0.01 -0.02 -0.03 0.00 -0.02 0.01 -0.01 0.02 0.00 -0.07 0.08 0.03 -0.07 0.03 0.05 -0.01 -0.02 0.00 0.00 -0.02 0.03 0.00 -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 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.57 -0.05 -0.06 0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.01 -0.02 -0.03 -0.00 -0.00 0.00 -0.05 -0.03 -0.03 0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.04 -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 0.01 0.00 -0.00 -0.01 0.01 -0.03 -0.04 0.02 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.34 0.05 -0.06 -0.13 0.27 0.09 -0.14 -0.10 -0.27 0.20 0.22 0.43 0.21 -0.43 -0.07 0.07 0.23 -0.31 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.01 0.03 0.05 -0.07 -0.08 -0.13 0.05 -0.04 0.03 -0.09 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.49 0.07 -0.08 -0.18 0.37 0.12 -0.20 -0.14 -0.37 -0.14 -0.15 -0.30 -0.14 0.29 0.05 -0.05 -0.16 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 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.05 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.16 -0.02 0.05 0.07 -0.11 0.36 0.59 -0.25 0.25 -0.20 0.53 -0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.01 -0.02 -0.04 0.10 0.03 -0.05 -0.03 -0.09 -0.01 -0.01 -0.02 -0.01 0.02 0.00 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.06 -0.00 0.00 0.00 -0.01 -0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.41 0.05 -0.30 -0.42 0.64 0.16 0.25 -0.10 -0.06 0.03 -0.11 0.00 -0.01 -0.03 0.01 0.00 0.01 0.07 0.01 -0.01 -0.03 0.05 0.02 -0.03 -0.02 -0.06 -0.02 -0.03 -0.05 -0.03 0.05 0.01 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.37 0.06 -0.05 -0.07 0.10 -0.27 -0.41 0.15 0.32 -0.22 0.64 0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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 -0.08 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 0.01 -0.02 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 -0.00 0.06 -0.12 -0.04 -0.04 -0.03 -0.08 0.26 0.25 0.52 -0.33 0.66 0.10 0.01 0.02 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.08 0.02 -0.00 0.00 0.00 -0.00 -0.02 0.02 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.12 0.76 0.13 0.18 0.24 -0.39 0.11 0.16 -0.06 -0.07 0.05 -0.14 -0.00 0.01 0.03 -0.00 -0.00 -0.00 -0.06 -0.01 0.01 0.04 -0.09 -0.03 -0.08 -0.06 -0.16 0.00 0.00 0.00 0.04 -0.08 -0.02 -0.03 -0.08 0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.09 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.07 0.01 0.02 0.03 -0.05 0.03 0.05 -0.02 -0.02 0.01 -0.03 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.75 0.12 -0.14 0.13 -0.32 -0.10 0.20 0.16 0.43 -0.01 -0.01 -0.02 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.07 -0.06 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.16 0.03 0.03 0.04 -0.07 0.01 0.02 -0.01 -0.01 0.01 -0.02 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.08 -0.02 0.00 -0.30 0.63 0.19 0.28 0.18 0.52 0.06 0.06 0.12 -0.04 0.08 0.01 -0.02 -0.06 0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.03 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.04 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.11 -0.02 -0.03 -0.03 0.06 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.02 -0.06 -0.20 0.32 0.11 0.13 0.02 0.01 -0.00 0.04 -0.08 -0.02 -0.02 -0.01 -0.04 0.15 0.16 0.29 0.11 -0.21 -0.05 -0.16 -0.46 0.60 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.06 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.05 0.01 0.02 0.03 -0.05 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.04 -0.12 -0.42 0.71 0.23 0.29 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.06 -0.10 -0.06 0.11 0.02 0.07 0.21 -0.28 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.06 -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 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.21 0.68 0.69 -0.00 -0.00 0.00 -0.02 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.23 0.84 0.42 0.14 0.16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.06 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 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.03 -0.00 0.00 -0.00 0.37 0.60 0.65 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.16 -0.15 -0.16 0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.05 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 0.08 -0.08 -0.09 -0.00 0.00 -0.00 -0.03 0.02 0.02 0.38 0.61 0.67 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.05 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 -0.11 -0.17 -0.18 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.57 -0.53 -0.55 0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.05 -0.05 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 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.57 0.55 0.58 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.06 0.09 0.10 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.04 -0.04 -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 0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.74 -0.42 0.51 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.00 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.54 0.00 0.84 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 0.03 0.04 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.50 -0.61 0.61 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 317.12949 0.99973 -0.02313 -7.4E-4 0.02313 0.99967 0.01103 4.8E-4 -0.01104 0.99994 asymmetric 1 0.02066 0.00713 0.00591 0.43051 0.14851 0.12320 906274.5 21.60 45.96 73.12 103.28 124.01 134.07 149.99 202.29 242.96 277.75 289.81 330.94 351.05 357.78 386.73 435.42 461.28 475.14 495.20 517.23 546.33 575.70 588.55 605.09 612.30 622.54 687.32 755.37 773.25 817.68 871.84 897.72 930.83 953.15 985.31 992.86 1047.20 1050.34 1104.04 1147.60 1194.64 1196.01 1204.69 1268.55 1277.62 1301.03 1305.92 1318.35 1329.22 1352.14 1387.59 1393.53 1416.99 1420.32 1429.95 1460.78 1467.79 1471.09 1477.83 1510.45 1552.42 1577.87 1617.15 1628.34 1638.96 1659.96 1716.86 1748.07 1749.86 1775.34 1781.63 1787.78 1792.30 1830.01 1851.47 1886.06 1895.18 1903.71 1918.56 1928.41 1931.87 1985.86 2007.69 2016.87 2022.43 2037.07 2073.11 2098.83 2103.97 2126.56 2130.88 2140.69 2151.69 2158.83 2161.81 2185.53 2212.02 2296.88 2335.50 2447.59 4346.84 4353.08 4358.39 4379.21 4403.03 4433.30 4441.96 4444.27 4450.81 4452.36 4464.80 4510.99 4562.41 4569.88 4597.70 4607.76 4663.95 4691.59 4725.57 5450.96 0.345182 0.365095 0.366039 0.295668 -1359.500163 -1359.480250 -1359.479306 -1359.549677 229.101 78.748 148.108 0.000 0.000 0.000 0.889 2.981 43.158 0.889 2.981 34.966 227.323 72.787 69.984 1 0.593 1.986 7.204 2 0.594 1.983 5.705 3 0.595 1.977 4.785 4 0.598 1.967 4.104 5 0.601 1.959 3.745 6 0.602 1.954 3.592 7 0.605 1.946 3.373 8 0.615 1.913 2.796 9 0.625 1.881 2.448 10 0.635 1.850 2.198 11 0.638 1.838 2.120 12 0.652 1.795 1.879 13 0.659 1.773 1.774 14 0.662 1.765 1.740 15 0.673 1.731 1.604 16 0.694 1.669 1.402 17 0.706 1.634 1.307 18 0.713 1.615 1.259 19 0.723 1.587 1.193 20 0.734 1.556 1.124 21 0.750 1.513 1.040 22 0.766 1.470 0.962 23 0.773 1.451 0.930 24 0.783 1.426 0.890 25 0.787 1.415 0.873 26 0.794 1.399 0.850 27 0.834 1.299 0.716 28 0.880 1.195 0.598 29 0.892 1.167 0.571 30 0.924 1.100 0.507 31 0.965 1.019 0.440 0.595234e+23 22.774687 52.440656 0.274203e+08 7.438071 17.126792 0.100000e+01 0.000000 0.000000 0.221977e+09 8.346309 19.218086 0.977929e+07 6.990307 16.095777 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1359.845345 2.823E-9 3.682E-6 0.3451817 0.3650949 -1359.4802501 -1359.479306 -1359.549677 -1.9020289,-3.9706999,5.8727288,-5.2350988,1.8009061,-1.448932 C01 [X(C17H20Cl1N3O1)] -1.9284895 2.2900986 -0.1325239 -1.3563892 0.0696479 0.1122522 0.0446013 -0.1229261 0.0209684 0.1538916 0.0163212 -0.1527711 -0.8380764 0.1100505 0.0472565 0.0981464 -0.6962956 0.0656253 0.2858116 0.0994915 -1.3467932 -0.4379543 0.3854095 -0.1922209 0.2352342 -0.6461319 0.1030504 -0.1054852 0.0521025 -0.05463 -0.1997574 -0.1734763 0.0121849 -0.0318319 -0.3169186 0.1509832 -0.0961169 0.387559 -0.6538061 -0.6309626 0.325962 0.0929297 0.1790758 -0.7878775 0.073563 0.0922012 0.0059067 -0.6919234 0.2158135 -0.0003428 -0.0152954 -0.0943367 0.1337461 0.0700691 0.0755837 -0.0488321 0.0677839 0.5818671 -0.0332823 -0.0328277 -0.0116012 0.4113015 -0.0336797 -0.4765302 0.0413037 1.0470451 0.0607714 0.0093447 0.0501506 0.0317251 0.1625684 0.036226 0.0950225 -0.0235189 0.086122 -0.156946 0.0807423 0.0500049 -0.0729311 -0.0373173 -0.233659 0.3791035 -0.3429788 0.0884095 0.187125 -0.0888758 0.1114687 0.0482661 0.1145626 0.1459823 0.0091056 0.1602481 0.0261947 0.2283754 -0.2751188 0.0053321 -0.1251467 0.6719954 -0.0552938 0.287161 -0.0636942 0.1773812 0.0298098 0.0105485 -0.0350527 -0.0110115 -0.0301791 -0.0570537 -0.086996 0.0084624 0.0310104 -0.0217519 -0.0121464 -0.0091838 0.0572161 0.0523954 0.006669 -0.0388354 -0.0074154 0.0924112 -0.1436249 0.0240668 -0.0720463 0.1829045 -0.1412625 -0.0913174 -0.3354263 -0.0781519 -0.1099461 0.6125586 -0.0798744 0.0025906 -0.0944114 -0.0006779 0.0277731 0.0215374 0.0403953 -0.0302589 0.3535803 -0.3766237 0.0999628 -0.2810535 0.6692723 -0.178634 0.062697 -0.2860787 0.2504138 -0.1622466 0.0397603 -0.0608158 0.0462116 -0.100565 -0.1125324 -0.0472466 -0.1105564 -0.0113116 -0.1147136 0.0009616 -0.0037967 -0.0382995 -0.1057807 -0.0615449 0.0419023 -0.0711194 -0.0631492 0.2080616 -0.1010446 -0.1762705 -0.1405316 0.1398944 -0.1534014 -0.1608929 -0.0927219 0.6554625 -0.2511006 -0.0510403 0.0938482 -0.0641355 -0.1066957 -0.0608239 0.1080851 -0.0636963 -0.0905642 -0.37755 0.0413089 -0.0268536 0.0904445 -0.1242561 -0.0653135 -0.0944975 -0.0563514 -0.0612797 1.5597321 -0.0611699 -0.1897843 -0.1000862 0.0284932 -0.0746973 -0.1344421 -0.0767385 0.1029807 0.0246451 0.0309667 -0.0137172 0.0780026 -0.198018 0.1423587 -0.0259821 0.0829536 0.0342035 -0.0475369 -0.0432285 -0.0934297 -0.0822992 -0.0170287 -0.1539333 -0.0811823 -0.1100536 -0.0933847 -0.0531229 -0.0838008 -0.0353969 -0.038698 -0.0873046 0.0250808 -0.1271172 -0.0047126 0.0321957 -0.0422312 0.0578537 0.0749849 0.1346114 0.019726 -0.0750094 0.0081536 -0.0203497 -0.103825 0.12053 0.0432157 0.0221617 0.0562081 0.057803 -0.0116687 -0.034506 0.0301344 -0.0262584 -0.1044286 0.0318512 0.0342843 -0.1435781 -0.0038153 0.0156413 0.0362029 0.0217254 0.0957781 -0.2117217 -0.0481491 -0.0655714 -0.0432497 0.0846275 -0.0287685 -0.0534399 -0.0237229 0.0704936 0.053293 0.1016987 -0.0414749 0.1081041 -0.1745029 0.0567159 -0.0397787 0.0869314 0.0339667 0.0271892 -0.0152997 0.1217451 -0.0284034 0.0654284 0.0238333 0.1208588 -0.0245673 -0.1676927 -0.0405352 -0.0188384 0.0832521 -0.0588302 0.083674 0.0639986 0.1495671 0.0643551 -0.1364515 -0.0360408 0.0929115 -0.0348382 0.1409148 -0.1594846 0.0809914 -0.0449078 0.0746042 0.0797821 0.0091431 -0.0484891 -0.0387727 -0.0832762 -0.0384728 -0.1456961 -0.0702098 -0.15342 -0.0504456 0.4164041 -0.1194207 -0.0258134 -0.1262861 0.3332336 -0.0239008 -0.0521348 0.0103179 0.408544 0.0277115 0.0127575 0.0185548 -0.0196463 0.0758609 0.1527195 0.0379563 0.1339926 0.0086109 0.1483432 0.0485463 0.0337196 0.0437027 0.1616301 0.0140832 0.0484156 -0.0111041 0.1152489 0.051698 -0.0433772 0.0856586 -0.0288556 0.1143609 0.1080653 0.0649711 0.1081551 0.0235962 0.1002543 0.045469 -0.0552901 0.041571 0.1238665 0.0868414 -0.0461393 0.0893514 0.0716727 0.1035059 0.0793857 0.060902 0.0738143 0.1192667 -0.0204599 0.0611901 -0.0085666 0.0861292 0.0419894 0.0668029 -0.0673428 0.063784 0.1313992 0.0821173 -0.0616707 0.0788636 0.096808 0.0642895 -0.0356632 0.0725508 -0.036039 0.1404045 0.084031 0.0741196 0.0851755 0.0622469 443.3682827|-44.350402|297.0625751|-3.3106513|-41.2924909|308.8992195 0.000007845 -0.000002281 0.000002516 0.000002725 -0.000003174 -0.000003449 -0.000004450 -0.000008128 -0.000005508 0.000007821 0.000004142 0.000006505 -0.000000234 0.000005641 -0.000001173 0.000003367 -0.000002008 0.000000116 0.000004158 -0.000001177 -0.000000722 -0.000002396 0.000004331 0.000002195 -0.000006673 0.000001885 -0.000003805 0.000006138 -0.000000282 0.000007534 0.000003229 0.000001406 -0.000004750 0.000000311 -0.000000084 -0.000003485 -0.000001445 0.000002245 -0.000001777 0.000001701 0.000001197 0.000002549 0.000000022 -0.000005037 0.000000072 0.000004968 -0.000000099 -0.000008598 -0.000003024 -0.000001224 0.000000022 -0.000000335 -0.000001060 0.000003000 -0.000015183 0.000001932 -0.000005387 0.000007977 -0.000002482 0.000001072 0.000006297 0.000003639 0.000003295 -0.000015540 -0.000003394 0.000004799 0.000001974 0.000001807 0.000001468 0.000000970 0.000002641 -0.000000596 -0.000001847 0.000002709 0.000000399 0.000005977 -0.000000150 0.000001628 -0.000000821 0.000000350 -0.000001243 -0.000000483 0.000001331 -0.000000959 0.000002148 0.000000411 0.000001612 0.000001346 0.000001108 0.000002673 -0.000001016 0.000001092 -0.000000023 -0.000000588 0.000001236 -0.000001900 0.000000752 0.000001038 -0.000000769 -0.000000564 0.000002408 -0.000002132 -0.000004487 -0.000001295 0.000000895 -0.000002178 0.000000103 0.000000921 -0.000003231 -0.000002371 -0.000002315 -0.000002287 -0.000002134 -0.000000575 -0.000001554 -0.000003517 0.000002107 -0.000000282 0.000000465 -0.000002116 -0.000002157 -0.000002168 0.000001547 0.000001050 -0.000001052 0.000004355 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/water/CONF6/o #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 triticonazole_Z CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 634 A 612 A 612 969 634 84 84 1938.9578471121 42 42 42 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 -0.0517941274 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.838338 0.000000 8.488222 2.923011 0.000000 7.826521 4.071352 1.362501 0.000000 8.089160 4.234909 2.194821 2.260441 0.000000 9.325773 2.516485 3.867331 4.652158 5.851036 0.000000 8.481125 1.431198 2.504825 3.398949 4.327391 1.571049 0.000000 8.773477 3.716667 4.228507 4.578125 6.236267 1.543763 2.412598 0.000000 7.029045 2.483875 2.932312 3.273866 4.395321 2.429009 1.528861 2.433876 0.000000 7.230348 3.704735 3.965935 4.041835 5.629700 2.460545 2.467525 1.544967 1.511498 0.000000 9.096163 2.350759 1.457682 2.462256 3.611224 2.570667 1.548968 3.098668 2.536048 3.304674 0.000000 9.364447 2.872316 5.038123 5.864332 6.779184 1.540424 2.536751 2.524582 3.051830 3.103637 3.894289 0.000000 10.802045 3.237675 4.374695 5.297948 6.451584 1.530667 2.603928 2.562483 3.814953 3.829434 2.926981 2.498560 0.000000 6.036302 2.883459 3.150420 3.323865 3.906107 3.669308 2.506209 3.754789 1.341963 2.587193 3.323553 4.036306 5.024108 0.000000 4.573713 4.316708 4.289608 4.072048 4.597021 4.928668 3.925396 4.709429 2.550414 3.266925 4.656509 5.158100 6.355516 1.465341 0.000000 8.612219 3.075818 1.342588 2.207609 1.328879 4.750020 3.258785 5.348435 3.703110 4.984789 2.522782 5.691066 5.233667 3.518892 4.580789 0.000000 4.022497 5.000497 4.934106 4.707702 4.607346 6.096011 4.933398 6.049419 3.751794 4.652952 5.570127 6.235340 7.473791 2.456680 1.409126 4.861289 0.000000 4.028539 5.346818 5.185974 4.749409 5.699759 5.362764 4.673968 4.750303 3.152452 3.205865 5.399138 5.583055 6.827964 2.551583 1.408425 5.712489 2.406969 0.000000 7.578368 4.653086 2.096817 1.321359 1.361880 5.726297 4.313461 5.771961 4.106043 5.072897 3.496620 6.799923 6.407995 3.736072 4.247562 2.099869 4.481357 5.086119 0.000000 2.733884 6.380664 6.187861 5.778570 5.681742 7.342262 6.259521 7.140015 4.978936 5.657791 6.873592 7.425471 8.760559 3.755684 2.448394 6.115465 1.390115 2.794173 5.447576 0.000000 2.733487 6.656140 6.390940 5.811632 6.603485 6.740315 6.054320 6.069058 4.538703 4.531548 6.733978 6.881418 8.212008 3.815356 2.441290 6.815394 2.780414 1.392026 5.957123 2.423785 0.000000 1.767979 7.082207 6.808191 6.247366 6.583303 7.601988 6.717427 7.130834 5.278992 5.590029 7.360866 7.689291 9.068823 4.268624 2.805738 6.974441 2.392915 2.401874 6.102711 1.390952 1.390668 0.000000 9.203583 4.560235 5.319385 5.641560 7.317512 2.192567 3.379483 1.091866 3.330878 2.205729 4.154318 2.662016 2.979101 4.592365 5.403961 6.425047 6.769939 5.253893 6.837217 7.775269 6.486841 7.636182 0.000000 9.239247 4.204306 4.051074 4.271219 6.149839 2.174681 2.821872 1.093182 2.994780 2.179729 2.929752 3.456631 2.675359 4.285683 5.235928 5.302910 6.562864 5.250146 5.557615 7.643525 6.541693 7.617267 1.758904 0.000000 6.854884 4.249211 4.924489 4.995105 6.426123 3.032173 3.224315 2.192013 2.145272 1.094356 4.297343 3.153754 4.471068 2.908544 3.266838 5.825402 4.633098 2.961718 5.916961 5.497791 4.173091 5.291909 2.394503 3.026230 0.000000 6.917773 4.509907 4.070821 3.784766 5.625505 3.357588 3.213249 2.200815 2.170713 1.093782 3.643313 4.172322 4.562105 2.976175 3.345815 5.178745 4.725966 3.007552 4.826928 5.586119 4.218859 5.361039 2.799125 2.371769 1.755038 0.000000 9.263687 3.311488 2.055048 2.531759 4.223409 2.723164 2.191156 2.756415 2.855541 3.134789 1.086388 4.218357 2.964674 3.815498 4.994915 3.331322 6.047013 5.483951 3.779719 7.263288 6.797612 7.572180 3.774940 2.235228 4.210064 3.242098 0.000000 10.097626 2.488118 2.071908 3.253591 3.994652 2.901431 2.163044 3.749383 3.466272 4.232986 1.089386 4.147826 2.731852 4.223872 5.616563 2.762715 6.441577 6.434864 4.135172 7.781261 7.775218 8.353696 4.711689 3.546237 5.180955 4.656922 1.770207 0.000000 8.421324 3.046859 5.174809 5.861264 6.712419 2.202142 2.743750 2.777856 2.716923 2.799592 4.253119 1.093962 3.472864 3.477783 4.402580 5.763560 5.453699 4.775436 6.698762 6.564573 6.006768 6.785397 2.914269 3.830720 2.554190 3.886406 4.611792 4.705620 0.000000 10.009481 3.932926 5.954353 6.719017 7.793388 2.164992 3.486888 2.768539 3.924408 3.606718 4.713820 1.093109 2.742546 4.978263 5.993109 6.698769 7.134124 6.228607 7.735029 8.255089 7.479371 8.390187 2.467983 3.663178 3.513838 4.613370 4.859824 4.921574 1.767640 0.000000 9.922195 2.646885 5.239816 6.246040 6.838062 2.187659 2.853419 3.487126 3.648545 4.031980 4.148223 1.093112 2.727112 4.449715 5.656244 5.676972 6.566538 6.279417 7.069600 7.809367 7.566543 8.234144 3.706042 4.314049 4.125815 5.099501 4.675620 4.173089 1.769708 1.767309 0.000000 11.252369 2.977778 4.489846 5.608019 6.397529 2.177588 2.849157 3.510030 4.262038 4.593433 3.146294 2.785765 1.094325 5.310096 6.721059 5.101434 7.700968 7.374944 6.580188 9.040765 8.762319 9.496223 3.969752 3.688666 5.205346 5.388755 3.484705 2.639434 3.783812 3.165545 2.565353 0.000000 11.407050 4.170180 5.431428 6.280395 7.527083 2.161134 3.539787 2.871252 4.570501 4.304216 3.977714 2.680641 1.094029 5.826256 7.078345 6.320937 8.256728 7.410705 7.432266 9.498323 8.767057 9.707922 2.877398 3.031939 4.778592 5.044662 3.879739 3.807984 3.712990 2.467748 2.974486 1.767317 0.000000 11.034939 3.726255 4.082862 4.899190 6.228807 2.192811 2.916594 2.781959 4.093592 4.052184 2.661787 3.471325 1.092392 5.308908 6.621101 5.065355 7.751360 7.057260 6.069552 9.026558 8.433414 9.311194 3.319818 2.445773 4.869045 4.557137 2.413262 2.406119 4.349027 3.721688 3.770212 1.773405 1.762713 0.000000 8.481672 0.965694 3.704180 4.724030 4.805412 2.785251 1.967391 3.936388 2.567463 3.758303 3.202401 2.630536 3.720641 2.779939 4.085453 3.778404 4.711751 5.114352 5.231032 6.051325 6.370312 6.753915 4.645478 4.625684 4.057652 4.664375 4.084474 3.435017 2.545501 3.710363 2.331642 3.486872 4.503040 4.384824 0.000000 6.493665 2.492610 2.924273 3.354267 3.296728 4.027872 2.639390 4.455078 2.065678 3.514093 3.319634 4.356126 5.221205 1.087036 2.142533 2.881121 2.557570 3.456719 3.501066 3.947412 4.582826 4.761851 5.349011 4.943212 3.892379 3.958239 4.059895 4.038929 3.901739 5.395951 4.513335 5.290032 6.116982 5.518456 2.419684 0.000000 9.265313 2.767355 2.128601 3.233697 2.153189 4.799003 3.381535 5.677134 4.111107 5.467359 2.847491 5.576525 5.139154 3.968060 5.141969 1.077162 5.356438 6.362711 3.155651 6.658214 7.496360 7.609873 6.710563 5.728975 6.246739 5.839354 3.820595 2.746322 5.729001 6.601378 5.357310 4.786477 6.220521 5.094259 3.464411 3.165290 0.000000 4.869687 4.665101 4.708584 4.677209 4.088945 6.184921 4.880982 6.388600 3.974743 5.134709 5.452464 6.316327 7.462219 2.636762 2.156875 4.356470 1.084563 3.393148 4.277099 2.135861 3.864940 3.372338 7.184801 6.891621 5.227210 5.326727 6.091047 6.196879 5.619099 7.298486 6.475554 7.538932 8.315497 7.753767 4.394675 2.266600 4.713766 0.000000 4.855642 5.338072 5.195798 4.773127 6.087576 4.854772 4.434465 4.000860 2.933260 2.494438 5.166752 5.142902 6.292689 2.819852 2.169632 5.944859 3.398884 1.079049 5.367123 3.872722 2.122191 3.366754 4.394607 4.478914 2.187810 2.182602 5.079779 6.215366 4.409520 5.656073 5.976319 6.965244 6.775046 6.494224 5.166006 3.870552 6.604700 4.305369 0.000000 7.250086 5.664666 3.136996 2.100330 2.153431 6.630046 5.261117 6.505997 4.850412 5.679094 4.483231 7.695949 7.365846 4.366590 4.554735 3.141904 4.645178 5.229917 1.078793 5.373163 5.888025 5.941637 7.535478 6.252690 6.465028 5.265438 4.627224 5.165134 7.518674 8.606393 8.030174 7.602903 8.360661 6.990483 6.180868 4.234113 4.169022 4.546728 5.577560 0.000000 2.875945 7.044578 6.848867 6.464177 6.033394 8.238126 7.078770 8.136140 5.894965 6.680974 7.646159 8.285120 9.624761 4.610086 3.427815 6.591647 2.153443 3.876861 5.945196 1.082690 3.405010 2.154748 8.797302 8.636219 6.537892 6.632443 8.108411 8.495506 7.427829 9.150941 8.576802 9.826009 10.397761 9.897622 6.699990 4.604035 7.073313 2.464155 4.955354 5.800728 0.000000 2.871624 7.485610 7.174083 6.518258 7.516940 7.271688 6.757591 6.414628 5.229469 4.930710 7.425126 7.408420 8.728036 4.698320 3.420315 7.715533 3.863206 2.151022 6.757818 3.403726 1.082798 2.152354 6.696650 6.848739 4.477744 4.498638 7.360159 8.488316 6.540280 7.883111 8.184708 9.371048 9.191533 8.924695 7.207935 5.552583 8.432384 4.947721 2.440326 6.628787 4.297984 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305073 0.1485061 0.1231961 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= 612 RedAO= T EigKep= 1.09D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.13D-07 NBFU= 608 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.84534503505 -1359.84534504 1 1.354786943994e+03 -7.063198140899e+03 2.409652873341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. PT1199.800S Mon Aug 16 03:03:16 2021 GINC-BELVIS19 PAULAPLA 16-Aug-2021 0 Wavefunction triticonazole_Z CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.845345 RMSD=4.325e-09 Dipole=-1.9284903,2.2900989,-0.1325244 Quadrupole=-1.9020304,-3.9707007,5.8727311,-5.2350994,1.8009076,-1.4489306 PG=C01 [X(C17H20Cl1N3O1)] 0 6.0272237836 0.0340022288 -0.2522182381 0 -2.57345777 0.3314402281 1.7617392242 0 -2.2429305422 -1.8736447229 -0.1283254024 0 -1.3895306354 -2.3198582265 -1.0921777703 0 -1.1535702658 -3.5397379972 0.7961568743 0 -3.1101948099 1.8951813452 -0.1354486857 0 -2.4142746903 0.5769816116 0.3607764535 0 -2.4028298734 2.1271498242 -1.4878651908 0 -0.9616992201 0.7634712208 -0.0781575213 0 -0.9363256178 1.6925431471 -1.2701340745 0 -3.0415727345 -0.6683821859 -0.3136619268 0 -2.7737234776 3.0428829548 0.835362603 0 -4.631314743 1.7888400922 -0.2689631183 0 0.0493811197 0.1699188814 0.5747415298 0 1.4916748158 0.1892436938 0.316593978 0 -2.0771250439 -2.6033707151 0.9863722435 0 2.318383432 -0.5375659062 1.1963301518 0 2.1168250463 0.8652198504 -0.7491940811 0 -0.765776372 -3.3171416931 -0.4902269843 0 3.6980058733 -0.5922958989 1.0348786336 0 3.497167595 0.8212995874 -0.9237292374 0 4.2743060205 0.0929137561 -0.0295993541 0 -2.4854143546 3.1677427877 -1.8080476928 0 -2.8686709408 1.512348314 -2.2624990811 0 -0.2968813886 2.5541331675 -1.054753929 0 -0.5191146919 1.2062993883 -2.1566223049 0 -3.149996017 -0.5240716938 -1.3849499473 0 -4.0250712353 -0.8463871117 0.1197056042 0 -1.6969184751 3.1476244461 0.997452829 0 -3.1440458492 3.9860384643 0.4252320373 0 -3.2489755518 2.8902577243 1.8078514815 0 -5.0897061904 1.5023151184 0.682524042 0 -5.0453052265 2.7589946247 -0.5593278986 0 -4.9321124912 1.0636495643 -1.0285288928 0 -2.023859372 0.956608789 2.251301682 0 -0.2265479497 -0.4403660362 1.4309328294 0 -2.6440657001 -2.4322163648 1.8861295627 0 1.8674000616 -1.0731398373 2.0246121836 0 1.5371933536 1.4326236843 -1.4608308648 0 -0.0144129359 -3.9044407901 -0.9945349234 0 4.3116990431 -1.1582903134 1.7242614734 0 3.9588601963 1.3475635211 -1.7497664224 Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/water/CONF6/o #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 triticonazole_Z CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 634 A 612 A 612 969 634 84 84 1938.9578471121 42 42 42 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 -0.0517941274 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.838338 0.000000 8.488222 2.923011 0.000000 7.826521 4.071352 1.362501 0.000000 8.089160 4.234909 2.194821 2.260441 0.000000 9.325773 2.516485 3.867331 4.652158 5.851036 0.000000 8.481125 1.431198 2.504825 3.398949 4.327391 1.571049 0.000000 8.773477 3.716667 4.228507 4.578125 6.236267 1.543763 2.412598 0.000000 7.029045 2.483875 2.932312 3.273866 4.395321 2.429009 1.528861 2.433876 0.000000 7.230348 3.704735 3.965935 4.041835 5.629700 2.460545 2.467525 1.544967 1.511498 0.000000 9.096163 2.350759 1.457682 2.462256 3.611224 2.570667 1.548968 3.098668 2.536048 3.304674 0.000000 9.364447 2.872316 5.038123 5.864332 6.779184 1.540424 2.536751 2.524582 3.051830 3.103637 3.894289 0.000000 10.802045 3.237675 4.374695 5.297948 6.451584 1.530667 2.603928 2.562483 3.814953 3.829434 2.926981 2.498560 0.000000 6.036302 2.883459 3.150420 3.323865 3.906107 3.669308 2.506209 3.754789 1.341963 2.587193 3.323553 4.036306 5.024108 0.000000 4.573713 4.316708 4.289608 4.072048 4.597021 4.928668 3.925396 4.709429 2.550414 3.266925 4.656509 5.158100 6.355516 1.465341 0.000000 8.612219 3.075818 1.342588 2.207609 1.328879 4.750020 3.258785 5.348435 3.703110 4.984789 2.522782 5.691066 5.233667 3.518892 4.580789 0.000000 4.022497 5.000497 4.934106 4.707702 4.607346 6.096011 4.933398 6.049419 3.751794 4.652952 5.570127 6.235340 7.473791 2.456680 1.409126 4.861289 0.000000 4.028539 5.346818 5.185974 4.749409 5.699759 5.362764 4.673968 4.750303 3.152452 3.205865 5.399138 5.583055 6.827964 2.551583 1.408425 5.712489 2.406969 0.000000 7.578368 4.653086 2.096817 1.321359 1.361880 5.726297 4.313461 5.771961 4.106043 5.072897 3.496620 6.799923 6.407995 3.736072 4.247562 2.099869 4.481357 5.086119 0.000000 2.733884 6.380664 6.187861 5.778570 5.681742 7.342262 6.259521 7.140015 4.978936 5.657791 6.873592 7.425471 8.760559 3.755684 2.448394 6.115465 1.390115 2.794173 5.447576 0.000000 2.733487 6.656140 6.390940 5.811632 6.603485 6.740315 6.054320 6.069058 4.538703 4.531548 6.733978 6.881418 8.212008 3.815356 2.441290 6.815394 2.780414 1.392026 5.957123 2.423785 0.000000 1.767979 7.082207 6.808191 6.247366 6.583303 7.601988 6.717427 7.130834 5.278992 5.590029 7.360866 7.689291 9.068823 4.268624 2.805738 6.974441 2.392915 2.401874 6.102711 1.390952 1.390668 0.000000 9.203583 4.560235 5.319385 5.641560 7.317512 2.192567 3.379483 1.091866 3.330878 2.205729 4.154318 2.662016 2.979101 4.592365 5.403961 6.425047 6.769939 5.253893 6.837217 7.775269 6.486841 7.636182 0.000000 9.239247 4.204306 4.051074 4.271219 6.149839 2.174681 2.821872 1.093182 2.994780 2.179729 2.929752 3.456631 2.675359 4.285683 5.235928 5.302910 6.562864 5.250146 5.557615 7.643525 6.541693 7.617267 1.758904 0.000000 6.854884 4.249211 4.924489 4.995105 6.426123 3.032173 3.224315 2.192013 2.145272 1.094356 4.297343 3.153754 4.471068 2.908544 3.266838 5.825402 4.633098 2.961718 5.916961 5.497791 4.173091 5.291909 2.394503 3.026230 0.000000 6.917773 4.509907 4.070821 3.784766 5.625505 3.357588 3.213249 2.200815 2.170713 1.093782 3.643313 4.172322 4.562105 2.976175 3.345815 5.178745 4.725966 3.007552 4.826928 5.586119 4.218859 5.361039 2.799125 2.371769 1.755038 0.000000 9.263687 3.311488 2.055048 2.531759 4.223409 2.723164 2.191156 2.756415 2.855541 3.134789 1.086388 4.218357 2.964674 3.815498 4.994915 3.331322 6.047013 5.483951 3.779719 7.263288 6.797612 7.572180 3.774940 2.235228 4.210064 3.242098 0.000000 10.097626 2.488118 2.071908 3.253591 3.994652 2.901431 2.163044 3.749383 3.466272 4.232986 1.089386 4.147826 2.731852 4.223872 5.616563 2.762715 6.441577 6.434864 4.135172 7.781261 7.775218 8.353696 4.711689 3.546237 5.180955 4.656922 1.770207 0.000000 8.421324 3.046859 5.174809 5.861264 6.712419 2.202142 2.743750 2.777856 2.716923 2.799592 4.253119 1.093962 3.472864 3.477783 4.402580 5.763560 5.453699 4.775436 6.698762 6.564573 6.006768 6.785397 2.914269 3.830720 2.554190 3.886406 4.611792 4.705620 0.000000 10.009481 3.932926 5.954353 6.719017 7.793388 2.164992 3.486888 2.768539 3.924408 3.606718 4.713820 1.093109 2.742546 4.978263 5.993109 6.698769 7.134124 6.228607 7.735029 8.255089 7.479371 8.390187 2.467983 3.663178 3.513838 4.613370 4.859824 4.921574 1.767640 0.000000 9.922195 2.646885 5.239816 6.246040 6.838062 2.187659 2.853419 3.487126 3.648545 4.031980 4.148223 1.093112 2.727112 4.449715 5.656244 5.676972 6.566538 6.279417 7.069600 7.809367 7.566543 8.234144 3.706042 4.314049 4.125815 5.099501 4.675620 4.173089 1.769708 1.767309 0.000000 11.252369 2.977778 4.489846 5.608019 6.397529 2.177588 2.849157 3.510030 4.262038 4.593433 3.146294 2.785765 1.094325 5.310096 6.721059 5.101434 7.700968 7.374944 6.580188 9.040765 8.762319 9.496223 3.969752 3.688666 5.205346 5.388755 3.484705 2.639434 3.783812 3.165545 2.565353 0.000000 11.407050 4.170180 5.431428 6.280395 7.527083 2.161134 3.539787 2.871252 4.570501 4.304216 3.977714 2.680641 1.094029 5.826256 7.078345 6.320937 8.256728 7.410705 7.432266 9.498323 8.767057 9.707922 2.877398 3.031939 4.778592 5.044662 3.879739 3.807984 3.712990 2.467748 2.974486 1.767317 0.000000 11.034939 3.726255 4.082862 4.899190 6.228807 2.192811 2.916594 2.781959 4.093592 4.052184 2.661787 3.471325 1.092392 5.308908 6.621101 5.065355 7.751360 7.057260 6.069552 9.026558 8.433414 9.311194 3.319818 2.445773 4.869045 4.557137 2.413262 2.406119 4.349027 3.721688 3.770212 1.773405 1.762713 0.000000 8.481672 0.965694 3.704180 4.724030 4.805412 2.785251 1.967391 3.936388 2.567463 3.758303 3.202401 2.630536 3.720641 2.779939 4.085453 3.778404 4.711751 5.114352 5.231032 6.051325 6.370312 6.753915 4.645478 4.625684 4.057652 4.664375 4.084474 3.435017 2.545501 3.710363 2.331642 3.486872 4.503040 4.384824 0.000000 6.493665 2.492610 2.924273 3.354267 3.296728 4.027872 2.639390 4.455078 2.065678 3.514093 3.319634 4.356126 5.221205 1.087036 2.142533 2.881121 2.557570 3.456719 3.501066 3.947412 4.582826 4.761851 5.349011 4.943212 3.892379 3.958239 4.059895 4.038929 3.901739 5.395951 4.513335 5.290032 6.116982 5.518456 2.419684 0.000000 9.265313 2.767355 2.128601 3.233697 2.153189 4.799003 3.381535 5.677134 4.111107 5.467359 2.847491 5.576525 5.139154 3.968060 5.141969 1.077162 5.356438 6.362711 3.155651 6.658214 7.496360 7.609873 6.710563 5.728975 6.246739 5.839354 3.820595 2.746322 5.729001 6.601378 5.357310 4.786477 6.220521 5.094259 3.464411 3.165290 0.000000 4.869687 4.665101 4.708584 4.677209 4.088945 6.184921 4.880982 6.388600 3.974743 5.134709 5.452464 6.316327 7.462219 2.636762 2.156875 4.356470 1.084563 3.393148 4.277099 2.135861 3.864940 3.372338 7.184801 6.891621 5.227210 5.326727 6.091047 6.196879 5.619099 7.298486 6.475554 7.538932 8.315497 7.753767 4.394675 2.266600 4.713766 0.000000 4.855642 5.338072 5.195798 4.773127 6.087576 4.854772 4.434465 4.000860 2.933260 2.494438 5.166752 5.142902 6.292689 2.819852 2.169632 5.944859 3.398884 1.079049 5.367123 3.872722 2.122191 3.366754 4.394607 4.478914 2.187810 2.182602 5.079779 6.215366 4.409520 5.656073 5.976319 6.965244 6.775046 6.494224 5.166006 3.870552 6.604700 4.305369 0.000000 7.250086 5.664666 3.136996 2.100330 2.153431 6.630046 5.261117 6.505997 4.850412 5.679094 4.483231 7.695949 7.365846 4.366590 4.554735 3.141904 4.645178 5.229917 1.078793 5.373163 5.888025 5.941637 7.535478 6.252690 6.465028 5.265438 4.627224 5.165134 7.518674 8.606393 8.030174 7.602903 8.360661 6.990483 6.180868 4.234113 4.169022 4.546728 5.577560 0.000000 2.875945 7.044578 6.848867 6.464177 6.033394 8.238126 7.078770 8.136140 5.894965 6.680974 7.646159 8.285120 9.624761 4.610086 3.427815 6.591647 2.153443 3.876861 5.945196 1.082690 3.405010 2.154748 8.797302 8.636219 6.537892 6.632443 8.108411 8.495506 7.427829 9.150941 8.576802 9.826009 10.397761 9.897622 6.699990 4.604035 7.073313 2.464155 4.955354 5.800728 0.000000 2.871624 7.485610 7.174083 6.518258 7.516940 7.271688 6.757591 6.414628 5.229469 4.930710 7.425126 7.408420 8.728036 4.698320 3.420315 7.715533 3.863206 2.151022 6.757818 3.403726 1.082798 2.152354 6.696650 6.848739 4.477744 4.498638 7.360159 8.488316 6.540280 7.883111 8.184708 9.371048 9.191533 8.924695 7.207935 5.552583 8.432384 4.947721 2.440326 6.628787 4.297984 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305073 0.1485061 0.1231961 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= 612 RedAO= T EigKep= 1.09D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.13D-07 NBFU= 608 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.84534503505 -1359.84534504 1 1.354786943994e+03 -7.063198140899e+03 2.409652873341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4106 281.10 0.7314 0.000 84 85 0.67988 84 86 -0.15270 -1359.68325698 2 Singlet-A 4.5855 270.38 0.0880 0.000 83 85 -0.29329 84 85 0.16513 84 86 0.61835 3 Singlet-A 5.1569 240.42 0.0151 0.000 84 87 0.69606 4 Singlet-A 5.4061 229.34 0.0002 0.000 84 88 0.62847 84 89 0.25638 84 90 -0.14015 5 Singlet-A 5.4404 227.89 0.0165 0.000 81 85 -0.17214 82 85 0.66854 83 85 0.11451 6 Singlet-A 5.5088 225.07 0.0190 0.000 81 85 0.62523 82 85 0.11694 83 85 0.20980 84 86 0.10468 7 Singlet-A 5.5428 223.69 0.0707 0.000 80 86 0.12870 81 85 -0.22908 81 86 -0.10429 82 85 -0.15926 82 86 -0.10507 83 85 0.48560 84 86 0.23650 84 89 0.24535 8 Singlet-A 5.5605 222.97 0.0204 0.000 83 85 -0.22524 84 86 -0.11132 84 88 -0.26033 84 89 0.57770 9 Singlet-A 5.7671 214.98 0.0186 0.000 80 85 -0.18245 84 90 0.62851 84 92 0.16822 10 Singlet-A 5.8547 211.77 0.0109 0.000 80 85 0.42681 84 90 0.23116 84 91 -0.37100 84 92 -0.26033 84 93 0.18279 PT40865.200S Mon Aug 16 03:46:43 2021 GINC-BELVIS19 PAULAPLA 16-Aug-2021 0 Electronic spectrum triticonazole_Z CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.845345 RMSD=4.319e-09 PG=C01 [X(C17H20Cl1N3O1)] 0 6.0272237836 0.0340022288 -0.2522182381 0 -2.57345777 0.3314402281 1.7617392242 0 -2.2429305422 -1.8736447229 -0.1283254024 0 -1.3895306354 -2.3198582265 -1.0921777703 0 -1.1535702658 -3.5397379972 0.7961568743 0 -3.1101948099 1.8951813452 -0.1354486857 0 -2.4142746903 0.5769816116 0.3607764535 0 -2.4028298734 2.1271498242 -1.4878651908 0 -0.9616992201 0.7634712208 -0.0781575213 0 -0.9363256178 1.6925431471 -1.2701340745 0 -3.0415727345 -0.6683821859 -0.3136619268 0 -2.7737234776 3.0428829548 0.835362603 0 -4.631314743 1.7888400922 -0.2689631183 0 0.0493811197 0.1699188814 0.5747415298 0 1.4916748158 0.1892436938 0.316593978 0 -2.0771250439 -2.6033707151 0.9863722435 0 2.318383432 -0.5375659062 1.1963301518 0 2.1168250463 0.8652198504 -0.7491940811 0 -0.765776372 -3.3171416931 -0.4902269843 0 3.6980058733 -0.5922958989 1.0348786336 0 3.497167595 0.8212995874 -0.9237292374 0 4.2743060205 0.0929137561 -0.0295993541 0 -2.4854143546 3.1677427877 -1.8080476928 0 -2.8686709408 1.512348314 -2.2624990811 0 -0.2968813886 2.5541331675 -1.054753929 0 -0.5191146919 1.2062993883 -2.1566223049 0 -3.149996017 -0.5240716938 -1.3849499473 0 -4.0250712353 -0.8463871117 0.1197056042 0 -1.6969184751 3.1476244461 0.997452829 0 -3.1440458492 3.9860384643 0.4252320373 0 -3.2489755518 2.8902577243 1.8078514815 0 -5.0897061904 1.5023151184 0.682524042 0 -5.0453052265 2.7589946247 -0.5593278986 0 -4.9321124912 1.0636495643 -1.0285288928 0 -2.023859372 0.956608789 2.251301682 0 -0.2265479497 -0.4403660362 1.4309328294 0 -2.6440657001 -2.4322163648 1.8861295627 0 1.8674000616 -1.0731398373 2.0246121836 0 1.5371933536 1.4326236843 -1.4608308648 0 -0.0144129359 -3.9044407901 -0.9945349234 0 4.3116990431 -1.1582903134 1.7242614734 0 3.9588601963 1.3475635211 -1.7497664224 Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/water/CONF6/o #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 triticonazole_Z CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1178 A 1046 A 1046 1513 1178 84 84 1938.9578471121 42 42 42 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 -0.0517941274 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.838338 0.000000 8.488222 2.923011 0.000000 7.826521 4.071352 1.362501 0.000000 8.089160 4.234909 2.194821 2.260441 0.000000 9.325773 2.516485 3.867331 4.652158 5.851036 0.000000 8.481125 1.431198 2.504825 3.398949 4.327391 1.571049 0.000000 8.773477 3.716667 4.228507 4.578125 6.236267 1.543763 2.412598 0.000000 7.029045 2.483875 2.932312 3.273866 4.395321 2.429009 1.528861 2.433876 0.000000 7.230348 3.704735 3.965935 4.041835 5.629700 2.460545 2.467525 1.544967 1.511498 0.000000 9.096163 2.350759 1.457682 2.462256 3.611224 2.570667 1.548968 3.098668 2.536048 3.304674 0.000000 9.364447 2.872316 5.038123 5.864332 6.779184 1.540424 2.536751 2.524582 3.051830 3.103637 3.894289 0.000000 10.802045 3.237675 4.374695 5.297948 6.451584 1.530667 2.603928 2.562483 3.814953 3.829434 2.926981 2.498560 0.000000 6.036302 2.883459 3.150420 3.323865 3.906107 3.669308 2.506209 3.754789 1.341963 2.587193 3.323553 4.036306 5.024108 0.000000 4.573713 4.316708 4.289608 4.072048 4.597021 4.928668 3.925396 4.709429 2.550414 3.266925 4.656509 5.158100 6.355516 1.465341 0.000000 8.612219 3.075818 1.342588 2.207609 1.328879 4.750020 3.258785 5.348435 3.703110 4.984789 2.522782 5.691066 5.233667 3.518892 4.580789 0.000000 4.022497 5.000497 4.934106 4.707702 4.607346 6.096011 4.933398 6.049419 3.751794 4.652952 5.570127 6.235340 7.473791 2.456680 1.409126 4.861289 0.000000 4.028539 5.346818 5.185974 4.749409 5.699759 5.362764 4.673968 4.750303 3.152452 3.205865 5.399138 5.583055 6.827964 2.551583 1.408425 5.712489 2.406969 0.000000 7.578368 4.653086 2.096817 1.321359 1.361880 5.726297 4.313461 5.771961 4.106043 5.072897 3.496620 6.799923 6.407995 3.736072 4.247562 2.099869 4.481357 5.086119 0.000000 2.733884 6.380664 6.187861 5.778570 5.681742 7.342262 6.259521 7.140015 4.978936 5.657791 6.873592 7.425471 8.760559 3.755684 2.448394 6.115465 1.390115 2.794173 5.447576 0.000000 2.733487 6.656140 6.390940 5.811632 6.603485 6.740315 6.054320 6.069058 4.538703 4.531548 6.733978 6.881418 8.212008 3.815356 2.441290 6.815394 2.780414 1.392026 5.957123 2.423785 0.000000 1.767979 7.082207 6.808191 6.247366 6.583303 7.601988 6.717427 7.130834 5.278992 5.590029 7.360866 7.689291 9.068823 4.268624 2.805738 6.974441 2.392915 2.401874 6.102711 1.390952 1.390668 0.000000 9.203583 4.560235 5.319385 5.641560 7.317512 2.192567 3.379483 1.091866 3.330878 2.205729 4.154318 2.662016 2.979101 4.592365 5.403961 6.425047 6.769939 5.253893 6.837217 7.775269 6.486841 7.636182 0.000000 9.239247 4.204306 4.051074 4.271219 6.149839 2.174681 2.821872 1.093182 2.994780 2.179729 2.929752 3.456631 2.675359 4.285683 5.235928 5.302910 6.562864 5.250146 5.557615 7.643525 6.541693 7.617267 1.758904 0.000000 6.854884 4.249211 4.924489 4.995105 6.426123 3.032173 3.224315 2.192013 2.145272 1.094356 4.297343 3.153754 4.471068 2.908544 3.266838 5.825402 4.633098 2.961718 5.916961 5.497791 4.173091 5.291909 2.394503 3.026230 0.000000 6.917773 4.509907 4.070821 3.784766 5.625505 3.357588 3.213249 2.200815 2.170713 1.093782 3.643313 4.172322 4.562105 2.976175 3.345815 5.178745 4.725966 3.007552 4.826928 5.586119 4.218859 5.361039 2.799125 2.371769 1.755038 0.000000 9.263687 3.311488 2.055048 2.531759 4.223409 2.723164 2.191156 2.756415 2.855541 3.134789 1.086388 4.218357 2.964674 3.815498 4.994915 3.331322 6.047013 5.483951 3.779719 7.263288 6.797612 7.572180 3.774940 2.235228 4.210064 3.242098 0.000000 10.097626 2.488118 2.071908 3.253591 3.994652 2.901431 2.163044 3.749383 3.466272 4.232986 1.089386 4.147826 2.731852 4.223872 5.616563 2.762715 6.441577 6.434864 4.135172 7.781261 7.775218 8.353696 4.711689 3.546237 5.180955 4.656922 1.770207 0.000000 8.421324 3.046859 5.174809 5.861264 6.712419 2.202142 2.743750 2.777856 2.716923 2.799592 4.253119 1.093962 3.472864 3.477783 4.402580 5.763560 5.453699 4.775436 6.698762 6.564573 6.006768 6.785397 2.914269 3.830720 2.554190 3.886406 4.611792 4.705620 0.000000 10.009481 3.932926 5.954353 6.719017 7.793388 2.164992 3.486888 2.768539 3.924408 3.606718 4.713820 1.093109 2.742546 4.978263 5.993109 6.698769 7.134124 6.228607 7.735029 8.255089 7.479371 8.390187 2.467983 3.663178 3.513838 4.613370 4.859824 4.921574 1.767640 0.000000 9.922195 2.646885 5.239816 6.246040 6.838062 2.187659 2.853419 3.487126 3.648545 4.031980 4.148223 1.093112 2.727112 4.449715 5.656244 5.676972 6.566538 6.279417 7.069600 7.809367 7.566543 8.234144 3.706042 4.314049 4.125815 5.099501 4.675620 4.173089 1.769708 1.767309 0.000000 11.252369 2.977778 4.489846 5.608019 6.397529 2.177588 2.849157 3.510030 4.262038 4.593433 3.146294 2.785765 1.094325 5.310096 6.721059 5.101434 7.700968 7.374944 6.580188 9.040765 8.762319 9.496223 3.969752 3.688666 5.205346 5.388755 3.484705 2.639434 3.783812 3.165545 2.565353 0.000000 11.407050 4.170180 5.431428 6.280395 7.527083 2.161134 3.539787 2.871252 4.570501 4.304216 3.977714 2.680641 1.094029 5.826256 7.078345 6.320937 8.256728 7.410705 7.432266 9.498323 8.767057 9.707922 2.877398 3.031939 4.778592 5.044662 3.879739 3.807984 3.712990 2.467748 2.974486 1.767317 0.000000 11.034939 3.726255 4.082862 4.899190 6.228807 2.192811 2.916594 2.781959 4.093592 4.052184 2.661787 3.471325 1.092392 5.308908 6.621101 5.065355 7.751360 7.057260 6.069552 9.026558 8.433414 9.311194 3.319818 2.445773 4.869045 4.557137 2.413262 2.406119 4.349027 3.721688 3.770212 1.773405 1.762713 0.000000 8.481672 0.965694 3.704180 4.724030 4.805412 2.785251 1.967391 3.936388 2.567463 3.758303 3.202401 2.630536 3.720641 2.779939 4.085453 3.778404 4.711751 5.114352 5.231032 6.051325 6.370312 6.753915 4.645478 4.625684 4.057652 4.664375 4.084474 3.435017 2.545501 3.710363 2.331642 3.486872 4.503040 4.384824 0.000000 6.493665 2.492610 2.924273 3.354267 3.296728 4.027872 2.639390 4.455078 2.065678 3.514093 3.319634 4.356126 5.221205 1.087036 2.142533 2.881121 2.557570 3.456719 3.501066 3.947412 4.582826 4.761851 5.349011 4.943212 3.892379 3.958239 4.059895 4.038929 3.901739 5.395951 4.513335 5.290032 6.116982 5.518456 2.419684 0.000000 9.265313 2.767355 2.128601 3.233697 2.153189 4.799003 3.381535 5.677134 4.111107 5.467359 2.847491 5.576525 5.139154 3.968060 5.141969 1.077162 5.356438 6.362711 3.155651 6.658214 7.496360 7.609873 6.710563 5.728975 6.246739 5.839354 3.820595 2.746322 5.729001 6.601378 5.357310 4.786477 6.220521 5.094259 3.464411 3.165290 0.000000 4.869687 4.665101 4.708584 4.677209 4.088945 6.184921 4.880982 6.388600 3.974743 5.134709 5.452464 6.316327 7.462219 2.636762 2.156875 4.356470 1.084563 3.393148 4.277099 2.135861 3.864940 3.372338 7.184801 6.891621 5.227210 5.326727 6.091047 6.196879 5.619099 7.298486 6.475554 7.538932 8.315497 7.753767 4.394675 2.266600 4.713766 0.000000 4.855642 5.338072 5.195798 4.773127 6.087576 4.854772 4.434465 4.000860 2.933260 2.494438 5.166752 5.142902 6.292689 2.819852 2.169632 5.944859 3.398884 1.079049 5.367123 3.872722 2.122191 3.366754 4.394607 4.478914 2.187810 2.182602 5.079779 6.215366 4.409520 5.656073 5.976319 6.965244 6.775046 6.494224 5.166006 3.870552 6.604700 4.305369 0.000000 7.250086 5.664666 3.136996 2.100330 2.153431 6.630046 5.261117 6.505997 4.850412 5.679094 4.483231 7.695949 7.365846 4.366590 4.554735 3.141904 4.645178 5.229917 1.078793 5.373163 5.888025 5.941637 7.535478 6.252690 6.465028 5.265438 4.627224 5.165134 7.518674 8.606393 8.030174 7.602903 8.360661 6.990483 6.180868 4.234113 4.169022 4.546728 5.577560 0.000000 2.875945 7.044578 6.848867 6.464177 6.033394 8.238126 7.078770 8.136140 5.894965 6.680974 7.646159 8.285120 9.624761 4.610086 3.427815 6.591647 2.153443 3.876861 5.945196 1.082690 3.405010 2.154748 8.797302 8.636219 6.537892 6.632443 8.108411 8.495506 7.427829 9.150941 8.576802 9.826009 10.397761 9.897622 6.699990 4.604035 7.073313 2.464155 4.955354 5.800728 0.000000 2.871624 7.485610 7.174083 6.518258 7.516940 7.271688 6.757591 6.414628 5.229469 4.930710 7.425126 7.408420 8.728036 4.698320 3.420315 7.715533 3.863206 2.151022 6.757818 3.403726 1.082798 2.152354 6.696650 6.848739 4.477744 4.498638 7.360159 8.488316 6.540280 7.883111 8.184708 9.371048 9.191533 8.924695 7.207935 5.552583 8.432384 4.947721 2.440326 6.628787 4.297984 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305073 0.1485061 0.1231961 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= 1046 RedAO= T EigKep= 1.17D-06 NBF= 1046 NBsUse= 1041 1.00D-06 EigRej= 6.51D-07 NBFU= 1041 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= 1156 1156 1156 1156 1156 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.85096349176 -1359.90833773156 -0.057374239803 -1359.90830285751 0.000034874049 -1359.90861483509 -0.000311977575 -1359.90864443786 -0.000029602776 -1359.90864843647 -0.000003998604 -1359.90864872726 -0.000000290795 -1359.90864875301 -0.000000025752 -1359.90864875712 -0.000000004104 -1359.90864875723 -0.000000000111 -1359.90864875724 -0.000000000009 -1359.90864875711 0.000000000129 -1359.90864876 12 1.354498489655e+03 -7.063264468823e+03 2.409944351882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068531 LenY= 3770679669 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. PT42311.300S Mon Aug 16 04:31:01 2021 GINC-BELVIS19 PAULAPLA 16-Aug-2021 0 Single Point triticonazole_Z CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.9086488 RMSD=3.503e-09 Dipole=-1.9445351,2.2580749,-0.1145464 Quadrupole=-2.0875056,-3.8460377,5.9335433,-5.0624789,1.7423065,-1.3870974 PG=C01 [X(C17H20Cl1N3O1)] 0 6.0272237836 0.0340022288 -0.2522182381 0 -2.57345777 0.3314402281 1.7617392242 0 -2.2429305422 -1.8736447229 -0.1283254024 0 -1.3895306354 -2.3198582265 -1.0921777703 0 -1.1535702658 -3.5397379972 0.7961568743 0 -3.1101948099 1.8951813452 -0.1354486857 0 -2.4142746903 0.5769816116 0.3607764535 0 -2.4028298734 2.1271498242 -1.4878651908 0 -0.9616992201 0.7634712208 -0.0781575213 0 -0.9363256178 1.6925431471 -1.2701340745 0 -3.0415727345 -0.6683821859 -0.3136619268 0 -2.7737234776 3.0428829548 0.835362603 0 -4.631314743 1.7888400922 -0.2689631183 0 0.0493811197 0.1699188814 0.5747415298 0 1.4916748158 0.1892436938 0.316593978 0 -2.0771250439 -2.6033707151 0.9863722435 0 2.318383432 -0.5375659062 1.1963301518 0 2.1168250463 0.8652198504 -0.7491940811 0 -0.765776372 -3.3171416931 -0.4902269843 0 3.6980058733 -0.5922958989 1.0348786336 0 3.497167595 0.8212995874 -0.9237292374 0 4.2743060205 0.0929137561 -0.0295993541 0 -2.4854143546 3.1677427877 -1.8080476928 0 -2.8686709408 1.512348314 -2.2624990811 0 -0.2968813886 2.5541331675 -1.054753929 0 -0.5191146919 1.2062993883 -2.1566223049 0 -3.149996017 -0.5240716938 -1.3849499473 0 -4.0250712353 -0.8463871117 0.1197056042 0 -1.6969184751 3.1476244461 0.997452829 0 -3.1440458492 3.9860384643 0.4252320373 0 -3.2489755518 2.8902577243 1.8078514815 0 -5.0897061904 1.5023151184 0.682524042 0 -5.0453052265 2.7589946247 -0.5593278986 0 -4.9321124912 1.0636495643 -1.0285288928 0 -2.023859372 0.956608789 2.251301682 0 -0.2265479497 -0.4403660362 1.4309328294 0 -2.6440657001 -2.4322163648 1.8861295627 0 1.8674000616 -1.0731398373 2.0246121836 0 1.5371933536 1.4326236843 -1.4608308648 0 -0.0144129359 -3.9044407901 -0.9945349234 0 4.3116990431 -1.1582903134 1.7242614734 0 3.9588601963 1.3475635211 -1.7497664224