Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization etaconazole_RS CONF84 water EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615304/Gau-31745.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615304/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF84/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 etaconazole_RS CONF84 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7314 1.7272 1.3992 1.4301 1.3919 1.4168 1.3357 1.4381 1.3335 1.3065 1.3105 1.3466 1.5288 1.5296 1.532 1.518 1.0947 1.0899 1.0948 1.0897 1.087 1.3944 1.3915 1.5209 1.0927 1.0938 1.0913 1.0914 1.0897 1.3866 1.3847 1.0804 1.3836 1.0809 1.383 1.0807 1.0777 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.3131 105.6229 121.8796 109.7454 128.2212 102.2547 101.9078 105.624 108.1785 110.5848 110.7863 111.8281 109.7158 102.7126 109.7689 109.0639 114.5423 110.7815 109.6802 103.4056 108.4804 111.1991 113.6574 111.783 108.2418 112.1994 109.0316 108.0102 108.7746 111.355 107.3317 123.0122 119.832 117.1429 111.9754 108.7745 109.6293 109.4028 110.1238 106.7878 111.37 112.1183 110.7627 107.5639 107.5645 107.24 121.8691 116.242 121.8849 122.2336 119.4988 118.2676 118.9555 120.2692 120.7753 118.7885 120.1716 121.0399 110.5252 123.1331 126.3211 119.1161 119.8956 120.9876 115.5576 121.4334 123.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -23.9502 -142.6152 97.2113 2.5305 124.776 -115.0366 36.7899 153.7042 -83.5609 -34.3085 -155.2786 85.7985 -176.6718 -0.8324 94.1746 -145.2629 -28.9347 -80.839 39.7235 156.0517 1.0402 179.4809 176.5425 -5.0168 0.3896 -179.1545 -0.7325 -179.1119 0.2034 179.7396 62.4721 -58.239 -176.322 -52.8592 -173.5703 68.3466 -176.8119 62.4771 -55.606 -166.1807 15.1682 -48.7715 132.5774 74.5707 -104.0804 19.1367 136.5347 -100.5706 -99.8215 17.5764 140.4712 135.4796 -107.1225 15.7723 170.8709 49.8374 -66.5938 -74.22 164.7465 48.3153 51.0588 -69.9747 173.5941 -0.3484 -179.6028 178.3367 -0.9177 179.5537 -0.4492 0.8247 -179.1781 -59.601 60.9844 -179.265 61.0685 -178.3461 -58.5955 178.1454 -61.2691 58.4814 -178.9289 1.0405 0.3652 -179.6654 -0.1787 179.7898 179.8241 -0.2074 -179.9697 0.3244 0.0611 -179.6448 179.8806 -0.4158 -0.0876 179.616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 589 A 568 A 910 589 2019.0949330382 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.20D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.75D-07 NBFU= 565 Berny optimization. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00418 0.00483 0.00573 0.00685 0.00850 0.01521 0.01544 0.02002 0.02201 0.02252 0.02262 0.02284 0.02299 0.02303 0.02313 0.02652 0.02682 0.03603 0.03707 0.03738 0.04656 0.04908 0.04942 0.05077 0.05454 0.05547 0.05623 0.05725 0.05821 0.06844 0.07104 0.07764 0.08304 0.09381 0.09651 0.10784 0.11307 0.11412 0.12245 0.12648 0.15245 0.15754 0.15830 0.15991 0.15999 0.16002 0.16017 0.16028 0.16092 0.16320 0.19044 0.19534 0.21211 0.22054 0.22435 0.23213 0.24134 0.24839 0.24891 0.25019 0.25785 0.26918 0.28018 0.29286 0.30266 0.30588 0.32429 0.32718 0.33879 0.34142 0.34286 0.34543 0.34616 0.34678 0.34709 0.34818 0.34845 0.34935 0.35170 0.35892 0.35902 0.35958 0.36189 0.36278 0.37871 0.38800 0.40017 0.41538 0.43759 0.44195 0.45518 0.46550 0.47956 0.48452 0.49136 0.51081 0.52835 0.54276 0.58388 0.60350 0.63769 -1.72623937e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33863 3.32918 2.68262 2.75200 2.67109 2.71991 2.57501 2.74222 2.53939 2.49624 2.50631 2.57525 2.90660 2.91152 2.89212 2.87954 2.06487 2.05624 2.06775 2.05826 2.05345 2.64820 2.64176 2.89094 2.06764 2.06909 2.06849 2.06757 2.06541 2.63178 2.62783 2.04291 2.62407 2.04349 2.62334 2.04476 2.03694 2.03873 1.91161 1.84064 2.13700 1.91085 2.23174 1.79016 1.79039 1.84623 1.88696 1.92808 1.92762 1.94697 1.92564 1.78581 1.91211 1.87905 1.99926 1.94478 1.93363 1.79346 1.88192 1.92171 1.98825 1.95288 1.92004 1.96325 1.88678 1.89386 1.88431 1.93420 1.90001 2.15932 2.08046 2.04338 1.96078 1.88440 1.89702 1.91939 1.93056 1.86878 1.93824 1.94801 1.93122 1.88192 1.88306 1.87880 2.13507 2.01865 2.12947 2.13512 2.06829 2.07976 2.07033 2.10219 2.11066 2.06811 2.10494 2.11014 1.92780 2.14191 2.21334 2.07493 2.08831 2.11994 2.00540 2.12432 2.15341 -0.27370 -2.33875 1.83576 -0.13037 1.99770 -2.18138 0.59300 2.63076 -1.50414 -0.66274 -2.76810 1.42013 -3.06826 -0.01104 1.52563 -2.67869 -0.62069 -1.51514 0.56373 2.62173 0.01829 -3.13954 3.06966 -0.08817 0.00054 -3.12939 -0.01660 -3.14114 0.00996 3.13967 0.97740 -1.10290 3.10094 -1.03493 -3.11524 1.08860 3.08761 1.00730 -1.07205 -2.95784 0.19149 -0.90954 2.23979 1.23987 -1.89398 0.47537 2.50598 -1.58566 -1.59199 0.43862 2.63017 2.47886 -1.77371 0.41783 2.96619 0.84674 -1.17471 -1.32246 2.84127 0.81983 0.89561 -1.22385 3.03789 -0.00019 3.14073 3.13381 -0.00845 -3.14100 -0.00580 0.00782 -3.14016 -1.04251 1.05805 -3.13329 1.05682 -3.12580 -1.03396 3.11742 -1.06521 1.02664 -3.13835 0.00405 0.00387 -3.13691 -0.00261 3.13645 -3.13777 0.00129 -3.14051 0.00174 0.00027 -3.14066 3.13989 -0.00236 0.00084 -3.14142 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00004 0.00000 -0.00005 -0.00005 -0.00004 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00002 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 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00002 0.00005 0.00007 0.00006 0.00002 -0.00001 -0.00001 -0.00005 0.00005 -0.00001 0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 0.00003 0.00003 0.00002 0.00008 0.00007 0.00006 0.00006 0.00005 0.00004 0.00007 0.00006 0.00005 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 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 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00006 0.00006 0.00002 -0.00001 -0.00005 -0.00008 0.00005 -0.00000 0.00000 0.00004 -0.00003 0.00002 -0.00005 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00003 -0.00004 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00006 -0.00000 -0.00000 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00011 0.00009 0.00009 0.00008 0.00007 0.00007 0.00010 0.00009 0.00008 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 3.33864 3.32919 2.68258 2.75203 2.67110 2.71991 2.57503 2.74222 2.53939 2.49623 2.50630 2.57525 2.90662 2.91152 2.89210 2.87952 2.06487 2.05624 2.06775 2.05826 2.05345 2.64819 2.64177 2.89094 2.06764 2.06909 2.06849 2.06757 2.06541 2.63178 2.62783 2.04291 2.62407 2.04349 2.62333 2.04476 2.03694 2.03874 1.91162 1.84064 2.13700 1.91085 2.23174 1.79015 1.79038 1.84624 1.88698 1.92808 1.92760 1.94695 1.92565 1.78580 1.91208 1.87906 1.99926 1.94479 1.93364 1.79347 1.88192 1.92172 1.98823 1.95288 1.92004 1.96326 1.88678 1.89385 1.88433 1.93418 1.90001 2.15933 2.08046 2.04337 1.96078 1.88441 1.89701 1.91940 1.93055 1.86878 1.93824 1.94800 1.93122 1.88193 1.88306 1.87880 2.13507 2.01864 2.12947 2.13512 2.06828 2.07976 2.07032 2.10220 2.11067 2.06810 2.10494 2.11014 1.92781 2.14191 2.21333 2.07493 2.08831 2.11994 2.00541 2.12431 2.15340 -0.27369 -2.33873 1.83575 -0.13037 1.99768 -2.18139 0.59299 2.63077 -1.50415 -0.66274 -2.76808 1.42014 -3.06823 -0.01109 1.52559 -2.67870 -0.62071 -1.51511 0.56379 2.62178 0.01832 -3.13954 3.06961 -0.08825 0.00058 -3.12939 -0.01660 -3.14110 0.00993 3.13969 0.97736 -1.10297 3.10087 -1.03499 -3.11532 1.08853 3.08758 1.00725 -1.07209 -2.95785 0.19146 -0.90955 2.23976 1.23983 -1.89404 0.47537 2.50598 -1.58567 -1.59196 0.43865 2.63018 2.47887 -1.77371 0.41783 2.96630 0.84683 -1.17462 -1.32238 2.84134 0.81989 0.89570 -1.22377 3.03797 -0.00019 3.14073 3.13383 -0.00844 -3.14099 -0.00578 0.00781 -3.14016 -1.04249 1.05808 -3.13327 1.05685 -3.12577 -1.03393 3.11745 -1.06517 1.02667 -3.13836 0.00404 0.00386 -3.13692 -0.00261 3.13645 -3.13778 0.00128 -3.14051 0.00174 0.00027 -3.14067 3.13990 -0.00236 0.00084 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000295 0.000067 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.552743e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7667 1.7617 1.4196 1.4563 1.4135 1.4393 1.3626 1.4511 1.3438 1.321 1.3263 1.3628 1.5381 1.5407 1.5304 1.5238 1.0927 1.0881 1.0942 1.0892 1.0866 1.4014 1.398 1.5298 1.0941 1.0949 1.0946 1.0941 1.093 1.3927 1.3906 1.0811 1.3886 1.0814 1.3882 1.082 1.0779 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.5272 105.4611 122.441 109.4838 127.8695 102.5686 102.5816 105.781 108.1149 110.4707 110.4447 111.5533 110.331 102.3195 109.5556 107.6617 114.549 111.4279 110.7887 102.7576 107.826 110.1059 113.9182 111.8919 110.0102 112.4861 108.1043 108.5103 107.9631 110.8213 108.8628 123.7198 119.2018 117.077 112.3445 107.9684 108.6911 109.973 110.6129 107.0733 111.053 111.6125 110.6509 107.8261 107.8913 107.6474 122.3303 115.6603 122.0094 122.3334 118.5041 119.1615 118.621 120.4469 120.9321 118.4937 120.6041 120.9021 110.455 122.7226 126.815 118.8849 119.6515 121.4636 114.901 121.7144 123.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -15.682 -134.0003 105.181 -7.4694 114.4599 -124.9841 33.9766 150.7316 -86.1807 -37.9725 -158.6007 81.3672 -175.7982 -0.6328 87.4122 -153.4774 -35.5627 -86.8113 32.2991 150.2138 1.0481 -179.8821 175.8786 -5.0516 0.0308 -179.3009 -0.9514 -179.9738 0.5707 179.8899 56.0011 -63.1917 177.6706 -59.2973 -178.4901 62.3722 176.9068 57.7139 -61.4237 -169.472 10.9713 -52.1129 128.3304 71.0396 -108.5171 27.2369 143.5823 -90.8513 -91.2144 25.131 150.6974 142.0283 -101.6263 23.9401 169.9504 48.5144 -67.3059 -75.7712 162.7928 46.9725 51.3145 -70.1215 174.0582 -0.011 179.9506 179.5544 -0.484 -179.9662 -0.3322 0.4479 -179.9181 -59.7314 60.622 -179.5241 60.5513 -179.0954 -59.2414 178.6148 -61.0318 58.8221 -179.814 0.2322 0.2219 -179.7318 -0.1495 179.7055 -179.7812 0.0738 -179.9379 0.0997 0.0156 -179.9468 179.9025 -0.1354 0.0479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0436162054 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325331 0.000000 4.512421 6.649853 0.000000 2.968039 6.713049 2.223508 0.000000 4.408349 8.140981 2.863066 2.821114 0.000000 4.466897 8.898458 3.906541 3.136092 1.335694 0.000000 6.437428 10.208572 4.169589 4.396951 2.172867 2.244602 0.000000 3.147539 6.049551 1.399172 1.391873 2.463042 3.305794 4.317431 0.000000 5.005176 7.183342 1.430080 2.315306 3.784605 4.537717 4.712730 2.307888 0.000000 3.999803 6.930599 2.314354 1.416807 3.894888 4.283453 5.085583 2.237588 1.531953 0.000000 3.424440 6.720975 2.372646 2.405140 1.438097 2.425108 3.570498 1.528764 3.544630 3.572804 0.000000 2.737052 4.520367 2.408813 2.420805 3.791240 4.603948 5.778839 1.529620 3.188254 2.988184 2.500924 0.000000 6.189229 8.682729 2.412081 3.265051 3.998593 4.619404 4.164752 3.424379 1.518048 2.565790 4.276293 4.581055 0.000000 7.160185 9.476641 3.762723 4.276425 5.423634 5.871691 5.401654 4.694683 2.519057 3.206206 5.701769 5.685964 1.520923 0.000000 1.731364 3.974139 3.713891 2.987265 4.528160 5.058973 6.630184 2.570667 4.332612 3.707229 3.226673 1.394435 5.726800 6.732384 0.000000 3.999805 3.977693 2.735913 3.569463 4.709917 5.718259 6.545954 2.528549 3.500065 3.751123 3.444950 1.391477 4.903267 5.936393 2.377194 0.000000 2.653946 2.687631 4.826935 4.315967 5.841353 6.407331 7.961844 3.849013 5.403566 4.840008 4.477297 2.431024 6.870919 7.789755 1.386631 2.762420 0.000000 4.496566 2.697656 4.112335 4.743133 5.984175 6.945284 7.889653 3.820857 4.753804 4.874969 4.638457 2.430876 6.192153 7.104278 2.767145 1.384741 2.407840 0.000000 5.677858 9.019999 3.084173 3.686843 1.333541 2.183103 1.310534 3.270917 3.910043 4.427691 2.493891 4.659570 3.685719 5.117523 5.612827 5.324219 6.893283 6.656167 0.000000 3.949762 1.727212 4.969918 5.027818 6.450995 7.226005 8.503975 4.322347 5.561994 5.318196 5.047023 2.793185 7.054395 7.938079 2.386388 2.382210 1.383625 1.383046 7.329721 0.000000 5.741355 10.067350 4.496609 4.042646 2.057159 1.306521 1.346566 4.246226 4.980574 4.939661 3.444305 5.668509 4.650708 5.815984 6.268399 6.669268 7.629365 7.965020 2.063733 8.371732 0.000000 5.536027 6.868145 2.065494 3.164784 4.764595 5.594906 5.715062 3.005793 1.094734 2.176097 4.344873 3.442490 2.149940 2.693609 4.597111 3.363700 5.449414 4.445279 4.850616 5.369972 6.056861 0.000000 4.590257 7.894841 3.190744 2.043071 4.318554 4.434121 5.159953 3.154333 2.207871 1.089888 4.295029 4.025069 2.652212 2.919815 4.605554 4.840070 5.747804 5.940415 4.765355 6.317046 4.915306 2.864366 0.000000 3.879946 6.228258 2.928412 2.080309 4.769666 5.180081 6.134909 2.724601 2.188653 1.094787 4.187704 2.895641 3.421187 3.822949 3.402071 3.517728 4.310952 4.405542 5.398769 4.729620 5.949770 2.343425 1.770148 0.000000 4.130233 6.573005 2.598356 3.325493 2.068202 3.242228 3.936564 2.144004 3.977111 4.317163 1.089657 2.739201 4.700723 6.180303 3.593735 3.287052 4.645505 4.408624 2.712022 4.971767 4.088204 4.617704 5.137229 4.857597 0.000000 2.760923 6.547878 3.324626 2.755993 2.053408 2.539953 4.192988 2.174648 4.387475 4.096794 1.087047 2.721789 5.203698 6.562342 2.952055 3.840465 4.156176 4.835325 3.301834 4.950313 3.758397 5.169283 4.767076 4.579683 1.753500 0.000000 6.829443 8.950958 2.573732 4.007534 4.164225 4.976354 4.119151 3.822921 2.136863 3.474820 4.475155 4.940140 1.092694 2.147413 6.211262 5.049626 7.308570 6.337423 3.564829 7.346864 4.889977 2.532373 3.713696 4.272680 4.663221 5.503716 0.000000 6.010721 9.142706 2.717356 3.069648 3.397757 3.793612 3.298677 3.424811 2.148594 2.730081 3.989741 4.798071 1.093796 2.157385 5.833526 5.370650 7.093743 6.712987 3.067121 7.457660 3.681743 3.052179 2.603591 3.762755 4.556988 4.849009 1.755214 0.000000 7.584118 9.267041 4.045009 4.833470 6.134650 6.722761 6.265121 5.088883 2.783883 3.632100 6.224716 5.853149 2.171085 1.091256 6.939261 5.865551 7.856524 6.914333 5.834703 7.830349 6.750662 2.507063 3.537390 4.000238 6.588142 7.111251 2.507414 3.072503 0.000000 6.870842 9.467312 4.155971 4.103689 5.661454 5.917467 5.774525 4.815189 2.805863 2.936761 5.905532 5.751294 2.180443 1.091391 6.619542 6.161584 7.672708 7.276630 5.563076 7.950246 5.948815 3.040884 2.346515 3.456687 6.534843 6.637225 3.071494 2.531089 1.760903 0.000000 8.049599 10.527664 4.562320 5.110432 5.874711 6.240826 5.438377 5.531088 3.466311 4.169922 6.365322 6.637397 2.162303 1.089652 7.705376 6.901829 8.808357 8.105512 5.370430 8.971079 5.955764 3.706385 3.766243 4.865265 6.822933 7.251687 2.481896 2.492650 1.759507 1.755961 0.000000 4.874404 4.819310 2.355912 3.839719 4.672198 5.813360 6.260426 2.712116 3.146530 3.836250 3.596190 2.141059 4.393583 5.444133 3.362945 1.080441 3.842707 2.121784 5.017312 3.353781 6.596221 2.893462 4.900620 3.771530 3.288888 4.245838 4.345354 4.980057 5.294655 5.844542 6.348159 0.000000 2.767310 2.837093 5.797585 5.004338 6.548320 6.956752 8.688828 4.714887 6.321223 5.586530 5.229868 3.406228 7.771080 8.646050 2.145236 3.843290 1.080888 3.389136 7.687817 2.147835 8.224354 6.405568 6.396288 5.015014 5.468845 4.728981 8.273767 7.926228 8.749256 8.436132 9.665273 4.923588 0.000000 5.577181 2.858869 4.712196 5.648155 6.770533 7.818769 8.566839 4.670900 5.307694 5.637633 5.471110 3.403970 6.674854 7.518340 3.847814 2.142367 3.390817 1.080719 7.302446 2.149928 8.768984 4.828250 6.699514 5.157202 5.104642 5.762450 6.693891 7.308228 7.192038 7.783147 8.496516 2.439651 4.287582 0.000000 6.171672 8.875880 2.897450 4.130875 2.123857 3.209199 2.133538 3.437230 3.833548 4.682330 2.822897 4.685943 3.603346 5.065248 5.806934 5.070750 6.991968 6.384471 1.077683 7.225623 3.120264 4.609036 5.149582 5.587038 2.672609 3.778993 3.188832 3.263190 5.626084 5.687776 5.317340 4.575847 7.877165 6.893955 0.000000 6.355151 10.957366 5.481546 4.790912 3.096187 2.083328 2.135194 5.185304 5.822697 5.642381 4.430689 6.590603 5.384835 6.384984 7.080763 7.656706 8.444538 8.937889 3.105216 9.272444 1.078614 6.911520 5.445543 6.647257 5.121828 4.608470 5.693089 4.339483 7.387561 6.414836 6.418100 7.622900 8.962204 9.773354 4.132578 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4647197 0.1574414 0.1375090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382218 0.000000 4.601125 6.697278 0.000000 3.076833 6.771536 2.259324 0.000000 4.527426 8.231215 2.831712 2.903483 0.000000 4.686630 9.079526 3.799296 3.129325 1.362638 0.000000 6.643428 10.272999 4.138642 4.571619 2.193281 2.262288 0.000000 3.208477 6.102380 1.419580 1.413482 2.485721 3.296881 4.375667 0.000000 5.172796 7.383193 1.456297 2.320936 3.674822 4.265081 4.582408 2.349049 0.000000 4.188054 7.027264 2.326830 1.439313 3.926461 4.185841 5.187338 2.270298 1.530444 0.000000 3.430050 6.803605 2.395571 2.425395 1.451120 2.466567 3.602180 1.538108 3.534799 3.597124 0.000000 2.780883 4.562518 2.432860 2.443724 3.829100 4.667508 5.827701 1.540708 3.314183 3.049203 2.527108 0.000000 6.223093 8.870953 2.434804 3.182985 3.676761 4.039690 3.804553 3.376453 1.523785 2.569435 4.110968 4.637719 0.000000 7.283939 9.801856 3.798945 4.225867 5.115752 5.260463 4.990628 4.693265 2.536680 3.238230 5.568683 5.819928 1.529822 0.000000 1.766728 4.011802 3.755052 3.042801 4.597066 5.203195 6.733821 2.595145 4.488550 3.828473 3.238254 1.401367 5.791763 6.897804 0.000000 4.048438 4.015585 2.732310 3.567349 4.734535 5.757526 6.536124 2.535695 3.611907 3.750797 3.505586 1.397961 5.007131 6.115313 2.387802 0.000000 2.681759 2.719430 4.865335 4.366622 5.915127 6.573615 8.053624 3.877219 5.578526 4.954382 4.507096 2.443843 6.978032 8.016619 1.392679 2.776654 0.000000 4.544970 2.729587 4.115494 4.752077 6.023069 7.025698 7.885284 3.836866 4.890056 4.893645 4.704941 2.442847 6.331455 7.343443 2.780565 1.390589 2.422324 0.000000 5.811250 9.044762 3.114164 3.878342 1.343790 2.209987 1.326282 3.343870 3.896508 4.580061 2.511095 4.695012 3.518209 4.941208 5.669748 5.319619 6.932876 6.644173 0.000000 3.984060 1.761727 4.986789 5.053303 6.504970 7.354993 8.540942 4.340697 5.723539 5.383414 5.093619 2.800816 7.187734 8.192118 2.391751 2.388040 1.388600 1.388209 7.333207 0.000000 5.997416 10.221733 4.402901 4.123786 2.094060 1.320955 1.362762 4.271065 4.715277 4.910003 3.494168 5.736537 4.057552 5.150001 6.421463 6.687917 7.792411 8.015244 2.098465 8.480317 0.000000 5.816456 7.217567 2.068894 3.210534 4.658930 5.340347 5.502474 3.096698 1.092681 2.181303 4.385640 3.672837 2.167435 2.730344 4.878848 3.582793 5.769861 4.708042 4.772558 5.677470 5.755625 0.000000 4.742872 7.959146 3.240406 2.052921 4.384225 4.329282 5.355232 3.189981 2.208297 1.088113 4.322433 4.067031 2.683019 2.940242 4.693162 4.832280 5.827147 5.941123 5.004559 6.352981 4.919633 2.837674 0.000000 4.104342 6.283486 2.855990 2.086069 4.782814 5.125763 6.207836 2.701399 2.188227 1.094208 4.180572 2.898984 3.466850 3.958764 3.516245 3.420461 4.416233 4.339721 5.492493 4.749846 5.945036 2.375319 1.787768 0.000000 4.047939 6.585575 2.644618 3.343269 2.067456 3.298163 3.935878 2.141362 4.016368 4.349497 1.089186 2.714123 4.626313 6.133874 3.519594 3.329680 4.587121 4.440317 2.678816 4.951587 4.135337 4.702127 5.183655 4.827890 0.000000 2.730378 6.715134 3.344722 2.717593 2.070689 2.615795 4.228544 2.175947 4.360731 4.086767 1.086639 2.786576 4.983783 6.371033 2.999389 3.962982 4.244309 4.981422 3.309695 5.075033 3.832185 5.227758 4.726049 4.574179 1.769859 0.000000 6.825053 9.141653 2.567277 3.917650 3.746310 4.331856 3.556098 3.749785 2.132545 3.467726 4.265956 4.980010 1.094148 2.163566 6.249640 5.161213 7.396665 6.488409 3.222711 7.477481 4.171220 2.542119 3.740916 4.291005 4.551243 5.256383 0.000000 5.893515 9.183669 2.727687 2.909832 3.024495 3.107348 3.044092 3.293956 2.142452 2.710348 3.727746 4.737500 1.094915 2.172231 5.756675 5.370835 7.050213 6.733289 2.975102 7.449857 3.064096 3.057082 2.653188 3.767769 4.400216 4.488927 1.760526 0.000000 7.806107 9.718098 4.075316 4.823915 5.847707 6.163132 5.801345 5.130255 2.800032 3.670727 6.142855 6.061975 2.177521 1.094598 7.201484 6.118240 8.197031 7.248918 5.615306 8.198031 6.097332 2.546625 3.538403 4.156085 6.586412 7.002661 2.518581 3.084822 0.000000 7.014568 9.767467 4.191220 4.055588 5.427871 5.384558 5.515371 4.819261 2.815169 2.967728 5.796522 5.875902 2.184133 1.094109 6.788175 6.308177 7.895569 7.480272 5.492158 8.183254 5.411185 3.066174 2.352656 3.613884 6.499206 6.460011 3.082871 2.539606 1.768748 0.000000 8.098377 10.832212 4.594451 5.026943 5.479770 5.496434 4.905313 5.493684 3.483967 4.198063 6.165843 6.734273 2.171244 1.092967 7.818077 7.067104 8.988852 8.333341 5.120979 9.197347 5.124071 3.746078 3.800414 4.996853 6.722941 6.971618 2.503464 2.510871 1.768557 1.765418 0.000000 4.914523 4.866495 2.309639 3.799525 4.660126 5.781888 6.189001 2.694656 3.190959 3.763115 3.654516 2.136683 4.478034 5.577488 3.367744 1.081059 3.857710 2.137165 4.980032 3.367153 6.534865 3.006605 4.836728 3.581506 3.376771 4.358807 4.459710 4.990826 5.478466 5.931678 6.488984 0.000000 2.785100 2.862297 5.842405 5.067222 6.634506 7.159010 8.809215 4.746749 6.504260 5.724440 5.251827 3.420184 7.875794 8.880466 2.152954 3.858016 1.081368 3.403367 7.739090 2.154359 8.429894 6.738829 6.497720 5.166515 5.391475 4.801405 8.353569 7.871279 9.106096 8.674689 9.845852 4.939072 0.000000 5.626808 2.879245 4.710476 5.649882 6.805646 7.885226 8.535577 4.688970 5.433089 5.631265 5.552242 3.419687 6.838233 7.779168 3.862597 2.153279 3.403854 1.082038 7.276747 2.154252 8.793765 5.066409 6.678636 5.050256 5.169878 5.927431 6.885312 7.362921 7.545346 7.995008 8.763212 2.468262 4.299377 0.000000 6.245454 8.823826 3.028943 4.364216 2.129237 3.235958 2.152725 3.539205 3.984359 4.924246 2.828786 4.704614 3.721856 5.165459 5.812123 5.054389 6.963427 6.334139 1.077902 7.167481 3.155585 4.674078 5.494532 5.732449 2.601550 3.760060 3.163989 3.480105 5.657209 5.856461 5.387278 4.561896 7.846209 6.835601 0.000000 6.656060 11.143197 5.355883 4.841451 3.134437 2.099325 2.153806 5.196253 5.488191 5.559949 4.483502 6.661504 4.688193 5.551367 7.260307 7.669533 8.642564 8.992624 3.140149 9.404143 1.078852 6.530961 5.378391 6.613138 5.178922 4.696306 4.880872 3.632309 6.569666 5.711418 5.373192 7.539790 9.218362 9.795471 4.168782 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4909577 0.1501998 0.1350633 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1998.2951696518 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433019884 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2000.1883347536 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435947813 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2001.5134695664 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437386947 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2001.8053444622 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438589162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.2713784532 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438391421 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2004.2993828361 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440590143 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.3650684102 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444392275 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.4711729947 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443115073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2001.3952085729 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437638144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.9560869669 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445308966 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.6781774917 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444102215 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2003.4938652261 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440926421 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.3422542876 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444358159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.0530516102 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443220615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2004.7271810722 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442809131 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2004.8480337098 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443065363 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.0487410286 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443419906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.0000259593 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443317104 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.0061150142 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443317257 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.0337675952 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443366375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.30D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.65D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44613613355 -1777.64565351479 -0.199517381240 -1777.90835138338 -0.262697868587 -1777.92267480661 -0.014323423230 -1777.93292442162 -0.010249615009 -1777.93326922271 -0.000344801090 -1777.93330717723 -0.000037954518 -1777.93330989657 -0.000002719346 -1777.93331013907 -0.000000242499 -1777.93331016570 -0.000000026631 -1777.93331016821 -0.000000002503 -1777.93331016871 -0.000000000505 -1777.93331016895 -0.000000000235 -1777.93331016892 0.000000000030 -1777.93331016871 0.000000000208 -1777.93331017 15 1.772920255630e+03 -8.223696520142e+03 2.653786065322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.14568483e+00 1.92585545e+00 -6.21425955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000588178 0.003165235 0.015896603 0.011234396 -0.010256815 -0.003222102 -0.000022618 0.008592900 -0.013074094 -0.003200879 0.002874257 0.015076493 0.006997753 -0.004860452 -0.009667033 0.005028773 -0.003892562 0.017840572 -0.011200319 0.009838474 -0.002381038 0.014645461 0.002400383 -0.002823144 -0.009327239 -0.006213438 -0.001940994 -0.010435186 -0.010979244 0.000683207 0.008585820 0.000438560 -0.000703617 0.000746790 -0.000422071 -0.000995462 -0.001643464 0.002988574 -0.000259104 -0.003766385 -0.001736345 0.000027044 0.001094342 -0.001829001 -0.006114067 -0.002166168 0.001163914 -0.004594146 0.003054648 -0.002310125 0.003348627 -0.000340971 -0.000618564 -0.005008497 0.002421844 -0.001458323 -0.016130617 -0.005641385 0.005238848 0.001924798 -0.010362633 0.008875097 0.012829513 0.001155582 0.000259876 -0.000045049 0.000398493 0.001526644 -0.000075547 0.002307854 0.000481071 -0.000240731 -0.001461726 -0.001216045 -0.001379396 -0.000904250 -0.001151863 0.000621901 0.001522475 0.000428104 -0.001263161 0.001861834 0.000395974 0.001226428 0.000474039 -0.001453253 -0.001872369 0.000475088 -0.000918729 0.001800217 -0.001844905 0.001503074 -0.000286797 -0.001627327 0.001023754 0.000638271 0.000347865 -0.000186351 0.000435134 0.000594314 -0.000666151 -0.000847559 0.000688435 -0.001121708 0.000089845 -0.000278528 0.000096302 0.000485872 0.017840572 0.005522530 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93819819665 -1777.93820095300 -0.000002756341 -1777.93820092703 0.000000025968 -1777.93820100190 -0.000000074869 -1777.93820100308 -0.000000001181 -1777.93820100357 -0.000000000491 -1777.93820100363 -0.000000000067 -1777.93820100349 0.000000000149 -1777.93820100 8 1.772217747390e+03 -8.195175106818e+03 2.640023602127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT160622.200S Fri Aug 27 16:23:47 2021 -1.01441690e+00 1.83572871e+00 -5.51749993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.938201 6.514E-9 4.167E-6 3.790435,-7.8043533,4.0139183,13.7028939,0.9530492,-1.5196346 C01 [X(C14H15Cl2N3O2)] -0.0123363 -1.3532548 -1.6946737 0.000000386 0.000001310 0.000000801 0.000003460 0.000006200 -0.000000649 0.000013356 0.000000848 0.000014051 0.000000864 -0.000003604 0.000003147 0.000002062 0.000004304 -0.000000094 -0.000010255 -0.000001281 0.000005605 -0.000003586 -0.000005043 -0.000002599 -0.000011064 0.000002800 -0.000020434 -0.000009910 -0.000004386 0.000000166 0.000006677 -0.000000522 -0.000002496 -0.000002415 0.000004333 0.000000718 0.000001966 0.000001554 0.000005648 0.000003966 -0.000001960 -0.000001633 -0.000001652 -0.000004882 -0.000000366 -0.000000220 0.000002792 -0.000004495 0.000002132 0.000001119 -0.000000809 0.000003683 0.000002408 0.000000901 0.000002340 0.000003684 -0.000000185 -0.000006895 -0.000001690 0.000003027 0.000002484 0.000004251 -0.000000410 0.000003577 -0.000002247 0.000001363 0.000001088 -0.000002200 -0.000000637 -0.000000913 -0.000001939 -0.000001835 0.000000968 -0.000000049 -0.000000850 -0.000002021 0.000001799 0.000001421 -0.000002350 0.000001497 0.000000791 -0.000000563 -0.000002925 0.000000375 -0.000000806 -0.000003074 -0.000000009 0.000001710 -0.000003191 -0.000000643 0.000001628 -0.000004000 -0.000000462 0.000000443 -0.000004847 -0.000000525 0.000001236 0.000002495 -0.000000366 0.000002343 0.000004112 -0.000000694 0.000003129 0.000004081 -0.000000121 -0.000002340 0.000001679 0.000001409 -0.000004512 -0.000003427 0.000000887 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization etaconazole_RS CONF84 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF84/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7667 1.7617 1.4196 1.4563 1.4135 1.4393 1.3626 1.4511 1.3438 1.321 1.3263 1.3628 1.5381 1.5407 1.5304 1.5238 1.0927 1.0881 1.0942 1.0892 1.0866 1.4014 1.398 1.5298 1.0941 1.0949 1.0946 1.0941 1.093 1.3927 1.3906 1.0811 1.3886 1.0814 1.3882 1.082 1.0779 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.5272 105.4611 122.441 109.4838 127.8695 102.5686 102.5816 105.781 108.1149 110.4707 110.4447 111.5533 110.331 102.3195 109.5556 107.6617 114.549 111.4279 110.7887 102.7576 107.826 110.1059 113.9182 111.8919 110.0102 112.4861 108.1043 108.5103 107.9631 110.8213 108.8628 123.7198 119.2018 117.077 112.3445 107.9684 108.6911 109.973 110.6129 107.0733 111.053 111.6125 110.6509 107.8261 107.8913 107.6474 122.3303 115.6603 122.0094 122.3334 118.5041 119.1615 118.621 120.4469 120.9321 118.4937 120.6041 120.9021 110.455 122.7226 126.815 118.8849 119.6515 121.4636 114.901 121.7144 123.381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -15.682 -134.0003 105.181 -7.4694 114.4599 -124.9841 33.9766 150.7316 -86.1807 -37.9725 -158.6007 81.3672 -175.7982 -0.6328 87.4122 -153.4774 -35.5627 -86.8113 32.2991 150.2138 1.0481 -179.8821 175.8786 -5.0516 0.0308 -179.3009 -0.9514 -179.9738 0.5707 179.8899 56.0011 -63.1917 177.6706 -59.2973 -178.4901 62.3722 176.9068 57.7139 -61.4237 -169.472 10.9713 -52.1129 128.3304 71.0396 -108.5171 27.2369 143.5823 -90.8513 -91.2144 25.131 150.6974 142.0283 -101.6263 23.9401 169.9504 48.5144 -67.3059 -75.7712 162.7928 46.9725 51.3145 -70.1215 174.0582 -0.011 179.9506 179.5544 -0.484 -179.9662 -0.3322 0.4479 -179.9181 -59.7314 60.622 -179.5241 60.5513 -179.0954 -59.2414 178.6148 -61.0318 58.8221 -179.814 0.2322 0.2219 -179.7318 -0.1495 179.7055 -179.7812 0.0738 -179.9379 0.0997 0.0156 -179.9468 179.9025 -0.1354 0.0479 -179.9899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00225 0.00328 0.00420 0.00518 0.00573 0.00686 0.00908 0.01238 0.01437 0.01704 0.01763 0.02056 0.02415 0.02445 0.02503 0.02731 0.02998 0.03515 0.03681 0.03700 0.03791 0.03957 0.04217 0.04402 0.04485 0.04529 0.05036 0.05114 0.05727 0.05890 0.06216 0.06848 0.06968 0.07301 0.08542 0.09183 0.09374 0.10123 0.10527 0.10781 0.11148 0.11189 0.11746 0.11884 0.11972 0.12018 0.12267 0.13804 0.14386 0.14989 0.15375 0.15908 0.16056 0.17487 0.18191 0.18844 0.19378 0.20044 0.21292 0.22075 0.22370 0.23470 0.23873 0.24693 0.24927 0.25294 0.25458 0.26060 0.28294 0.28593 0.29916 0.30657 0.31689 0.32259 0.32754 0.32986 0.33186 0.33349 0.33495 0.33916 0.34197 0.34677 0.34985 0.35179 0.35890 0.36089 0.36321 0.36500 0.36855 0.37172 0.37560 0.37759 0.39733 0.41770 0.42497 0.43822 0.45131 0.46416 0.48714 0.50070 0.51271 0.54937 Angle between quadratic step and forces= 65.30 degrees. 1 2 0.00006660 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33863 3.32918 2.68262 2.75200 2.67109 2.71991 2.57501 2.74222 2.53939 2.49624 2.50631 2.57525 2.90660 2.91152 2.89212 2.87954 2.06487 2.05624 2.06775 2.05826 2.05345 2.64820 2.64176 2.89094 2.06764 2.06909 2.06849 2.06757 2.06541 2.63178 2.62783 2.04291 2.62407 2.04349 2.62334 2.04476 2.03694 2.03873 1.91161 1.84064 2.13700 1.91085 2.23174 1.79016 1.79039 1.84623 1.88696 1.92808 1.92762 1.94697 1.92564 1.78581 1.91211 1.87905 1.99926 1.94478 1.93363 1.79346 1.88192 1.92171 1.98825 1.95288 1.92004 1.96325 1.88678 1.89386 1.88431 1.93420 1.90001 2.15932 2.08046 2.04338 1.96078 1.88440 1.89702 1.91939 1.93056 1.86878 1.93824 1.94801 1.93122 1.88192 1.88306 1.87880 2.13507 2.01865 2.12947 2.13512 2.06829 2.07976 2.07033 2.10219 2.11066 2.06811 2.10494 2.11014 1.92780 2.14191 2.21334 2.07493 2.08831 2.11994 2.00540 2.12432 2.15341 -0.27370 -2.33875 1.83576 -0.13037 1.99770 -2.18138 0.59300 2.63076 -1.50414 -0.66274 -2.76810 1.42013 -3.06826 -0.01104 1.52563 -2.67869 -0.62069 -1.51514 0.56373 2.62173 0.01829 -3.13954 3.06966 -0.08817 0.00054 -3.12939 -0.01660 -3.14114 0.00996 3.13967 0.97740 -1.10290 3.10094 -1.03493 -3.11524 1.08860 3.08761 1.00730 -1.07205 -2.95784 0.19149 -0.90954 2.23979 1.23987 -1.89398 0.47537 2.50598 -1.58566 -1.59199 0.43862 2.63017 2.47886 -1.77371 0.41783 2.96619 0.84674 -1.17471 -1.32246 2.84127 0.81983 0.89561 -1.22385 3.03789 -0.00019 3.14073 3.13381 -0.00845 -3.14100 -0.00580 0.00782 -3.14016 -1.04251 1.05805 -3.13329 1.05682 -3.12580 -1.03396 3.11742 -1.06521 1.02664 -3.13835 0.00405 0.00387 -3.13691 -0.00261 3.13645 -3.13777 0.00129 -3.14051 0.00174 0.00027 -3.14066 3.13989 -0.00236 0.00084 -3.14142 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00008 0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00004 0.00006 0.00006 0.00006 -0.00003 -0.00006 -0.00005 -0.00006 0.00005 0.00005 0.00005 0.00002 -0.00002 -0.00008 -0.00012 0.00003 0.00000 0.00000 0.00005 -0.00002 0.00001 -0.00006 -0.00006 -0.00006 -0.00008 -0.00009 -0.00008 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00006 0.00009 0.00009 0.00008 0.00007 0.00006 0.00005 0.00009 0.00009 0.00008 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00008 0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00004 0.00006 0.00006 0.00006 -0.00003 -0.00006 -0.00005 -0.00006 0.00005 0.00005 0.00005 0.00002 -0.00002 -0.00008 -0.00012 0.00003 0.00000 0.00000 0.00005 -0.00002 0.00001 -0.00006 -0.00006 -0.00006 -0.00008 -0.00009 -0.00008 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00006 0.00009 0.00009 0.00008 0.00007 0.00006 0.00005 0.00009 0.00009 0.00008 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 3.33864 3.32918 2.68254 2.75204 2.67112 2.71990 2.57503 2.74221 2.53939 2.49623 2.50630 2.57525 2.90663 2.91153 2.89211 2.87952 2.06487 2.05624 2.06775 2.05826 2.05345 2.64819 2.64177 2.89095 2.06764 2.06909 2.06849 2.06757 2.06540 2.63179 2.62783 2.04291 2.62407 2.04349 2.62334 2.04476 2.03694 2.03873 1.91163 1.84064 2.13701 1.91085 2.23173 1.79015 1.79038 1.84624 1.88699 1.92809 1.92760 1.94694 1.92564 1.78580 1.91208 1.87906 1.99927 1.94479 1.93364 1.79348 1.88193 1.92172 1.98822 1.95288 1.92004 1.96327 1.88677 1.89386 1.88431 1.93418 1.90002 2.15934 2.08045 2.04337 1.96078 1.88440 1.89701 1.91940 1.93055 1.86879 1.93824 1.94800 1.93122 1.88193 1.88306 1.87881 2.13507 2.01864 2.12947 2.13512 2.06828 2.07976 2.07032 2.10220 2.11066 2.06811 2.10494 2.11014 1.92781 2.14191 2.21333 2.07493 2.08831 2.11994 2.00541 2.12431 2.15340 -0.27370 -2.33874 1.83574 -0.13034 1.99772 -2.18136 0.59298 2.63077 -1.50418 -0.66270 -2.76804 1.42018 -3.06820 -0.01108 1.52557 -2.67874 -0.62074 -1.51510 0.56378 2.62178 0.01831 -3.13956 3.06959 -0.08828 0.00057 -3.12939 -0.01660 -3.14109 0.00994 3.13968 0.97735 -1.10296 3.10088 -1.03501 -3.11533 1.08852 3.08758 1.00727 -1.07207 -2.95784 0.19147 -0.90953 2.23978 1.23984 -1.89404 0.47534 2.50596 -1.58571 -1.59199 0.43863 2.63015 2.47883 -1.77374 0.41778 2.96629 0.84682 -1.17463 -1.32239 2.84133 0.81988 0.89570 -1.22376 3.03797 -0.00020 3.14072 3.13383 -0.00844 -3.14099 -0.00578 0.00781 -3.14016 -1.04248 1.05808 -3.13326 1.05685 -3.12577 -1.03393 3.11746 -1.06516 1.02668 -3.13836 0.00404 0.00387 -3.13692 -0.00261 3.13645 -3.13778 0.00128 -3.14051 0.00174 0.00027 -3.14067 3.13990 -0.00236 0.00084 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000327 0.000067 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.062971e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7667 1.7617 1.4196 1.4563 1.4135 1.4393 1.3626 1.4511 1.3438 1.321 1.3263 1.3628 1.5381 1.5407 1.5304 1.5238 1.0927 1.0881 1.0942 1.0892 1.0866 1.4014 1.398 1.5298 1.0941 1.0949 1.0946 1.0941 1.093 1.3927 1.3906 1.0811 1.3886 1.0814 1.3882 1.082 1.0779 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.5272 105.4611 122.441 109.4838 127.8695 102.5686 102.5816 105.781 108.1149 110.4707 110.4447 111.5533 110.331 102.3195 109.5556 107.6617 114.549 111.4279 110.7887 102.7576 107.826 110.1059 113.9182 111.8919 110.0102 112.4861 108.1043 108.5103 107.9631 110.8213 108.8628 123.7198 119.2018 117.077 112.3445 107.9684 108.6911 109.973 110.6129 107.0733 111.053 111.6125 110.6509 107.8261 107.8913 107.6474 122.3303 115.6603 122.0094 122.3334 118.5041 119.1615 118.621 120.4469 120.9321 118.4937 120.6041 120.9021 110.455 122.7226 126.815 118.8849 119.6515 121.4636 114.901 121.7144 123.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -15.682 -134.0003 105.181 -7.4694 114.4599 -124.9841 33.9766 150.7316 -86.1807 -37.9725 -158.6007 81.3672 -175.7982 -0.6328 87.4122 -153.4774 -35.5627 -86.8113 32.2991 150.2138 1.0481 -179.8821 175.8786 -5.0516 0.0308 -179.3009 -0.9514 -179.9738 0.5707 179.8899 56.0011 -63.1917 177.6706 -59.2973 -178.4901 62.3722 176.9068 57.7139 -61.4237 -169.472 10.9713 -52.1129 128.3304 71.0396 -108.5171 27.2369 143.5823 -90.8513 -91.2144 25.131 150.6974 142.0283 -101.6263 23.9401 169.9504 48.5144 -67.3059 -75.7712 162.7928 46.9725 51.3145 -70.1215 174.0582 -0.011 179.9506 179.5544 -0.484 -179.9662 -0.3322 0.4479 -179.9181 -59.7314 60.622 -179.5241 60.5513 -179.0954 -59.2414 178.6148 -61.0318 58.8221 -179.814 0.2322 0.2219 -179.7318 -0.1495 179.7055 -179.7812 0.0738 -179.9379 0.0997 0.0156 -179.9468 179.9025 -0.1354 0.0479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.0337675952 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443366375 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382218 0.000000 4.601125 6.697278 0.000000 3.076833 6.771536 2.259324 0.000000 4.527426 8.231215 2.831712 2.903483 0.000000 4.686630 9.079526 3.799296 3.129325 1.362638 0.000000 6.643428 10.272999 4.138642 4.571619 2.193281 2.262288 0.000000 3.208477 6.102380 1.419580 1.413482 2.485721 3.296881 4.375667 0.000000 5.172796 7.383193 1.456297 2.320936 3.674822 4.265081 4.582408 2.349049 0.000000 4.188054 7.027264 2.326830 1.439313 3.926461 4.185841 5.187338 2.270298 1.530444 0.000000 3.430050 6.803605 2.395571 2.425395 1.451120 2.466567 3.602180 1.538108 3.534799 3.597124 0.000000 2.780883 4.562518 2.432860 2.443724 3.829100 4.667508 5.827701 1.540708 3.314183 3.049203 2.527108 0.000000 6.223093 8.870953 2.434804 3.182985 3.676761 4.039690 3.804553 3.376453 1.523785 2.569435 4.110968 4.637719 0.000000 7.283939 9.801856 3.798945 4.225867 5.115752 5.260463 4.990628 4.693265 2.536680 3.238230 5.568683 5.819928 1.529822 0.000000 1.766728 4.011802 3.755052 3.042801 4.597066 5.203195 6.733821 2.595145 4.488550 3.828473 3.238254 1.401367 5.791763 6.897804 0.000000 4.048438 4.015585 2.732310 3.567349 4.734535 5.757526 6.536124 2.535695 3.611907 3.750797 3.505586 1.397961 5.007131 6.115313 2.387802 0.000000 2.681759 2.719430 4.865335 4.366622 5.915127 6.573615 8.053624 3.877219 5.578526 4.954382 4.507096 2.443843 6.978032 8.016619 1.392679 2.776654 0.000000 4.544970 2.729587 4.115494 4.752077 6.023069 7.025698 7.885284 3.836866 4.890056 4.893645 4.704941 2.442847 6.331455 7.343443 2.780565 1.390589 2.422324 0.000000 5.811250 9.044762 3.114164 3.878342 1.343790 2.209987 1.326282 3.343870 3.896508 4.580061 2.511095 4.695012 3.518209 4.941208 5.669748 5.319619 6.932876 6.644173 0.000000 3.984060 1.761727 4.986789 5.053303 6.504970 7.354993 8.540942 4.340697 5.723539 5.383414 5.093619 2.800816 7.187734 8.192118 2.391751 2.388040 1.388600 1.388209 7.333207 0.000000 5.997416 10.221733 4.402901 4.123786 2.094060 1.320955 1.362762 4.271065 4.715277 4.910003 3.494168 5.736537 4.057552 5.150001 6.421463 6.687917 7.792411 8.015244 2.098465 8.480317 0.000000 5.816456 7.217567 2.068894 3.210534 4.658930 5.340347 5.502474 3.096698 1.092681 2.181303 4.385640 3.672837 2.167435 2.730344 4.878848 3.582793 5.769861 4.708042 4.772558 5.677470 5.755625 0.000000 4.742872 7.959146 3.240406 2.052921 4.384225 4.329282 5.355232 3.189981 2.208297 1.088113 4.322433 4.067031 2.683019 2.940242 4.693162 4.832280 5.827147 5.941123 5.004559 6.352981 4.919633 2.837674 0.000000 4.104342 6.283486 2.855990 2.086069 4.782814 5.125763 6.207836 2.701399 2.188227 1.094208 4.180572 2.898984 3.466850 3.958764 3.516245 3.420461 4.416233 4.339721 5.492493 4.749846 5.945036 2.375319 1.787768 0.000000 4.047939 6.585575 2.644618 3.343269 2.067456 3.298163 3.935878 2.141362 4.016368 4.349497 1.089186 2.714123 4.626313 6.133874 3.519594 3.329680 4.587121 4.440317 2.678816 4.951587 4.135337 4.702127 5.183655 4.827890 0.000000 2.730378 6.715134 3.344722 2.717593 2.070689 2.615795 4.228544 2.175947 4.360731 4.086767 1.086639 2.786576 4.983783 6.371033 2.999389 3.962982 4.244309 4.981422 3.309695 5.075033 3.832185 5.227758 4.726049 4.574179 1.769859 0.000000 6.825053 9.141653 2.567277 3.917650 3.746310 4.331856 3.556098 3.749785 2.132545 3.467726 4.265956 4.980010 1.094148 2.163566 6.249640 5.161213 7.396665 6.488409 3.222711 7.477481 4.171220 2.542119 3.740916 4.291005 4.551243 5.256383 0.000000 5.893515 9.183669 2.727687 2.909832 3.024495 3.107348 3.044092 3.293956 2.142452 2.710348 3.727746 4.737500 1.094915 2.172231 5.756675 5.370835 7.050213 6.733289 2.975102 7.449857 3.064096 3.057082 2.653188 3.767769 4.400216 4.488927 1.760526 0.000000 7.806107 9.718098 4.075316 4.823915 5.847707 6.163132 5.801345 5.130255 2.800032 3.670727 6.142855 6.061975 2.177521 1.094598 7.201484 6.118240 8.197031 7.248918 5.615306 8.198031 6.097332 2.546625 3.538403 4.156085 6.586412 7.002661 2.518581 3.084822 0.000000 7.014568 9.767467 4.191220 4.055588 5.427871 5.384558 5.515371 4.819261 2.815169 2.967728 5.796522 5.875902 2.184133 1.094109 6.788175 6.308177 7.895569 7.480272 5.492158 8.183254 5.411185 3.066174 2.352656 3.613884 6.499206 6.460011 3.082871 2.539606 1.768748 0.000000 8.098377 10.832212 4.594451 5.026943 5.479770 5.496434 4.905313 5.493684 3.483967 4.198063 6.165843 6.734273 2.171244 1.092967 7.818077 7.067104 8.988852 8.333341 5.120979 9.197347 5.124071 3.746078 3.800414 4.996853 6.722941 6.971618 2.503464 2.510871 1.768557 1.765418 0.000000 4.914523 4.866495 2.309639 3.799525 4.660126 5.781888 6.189001 2.694656 3.190959 3.763115 3.654516 2.136683 4.478034 5.577488 3.367744 1.081059 3.857710 2.137165 4.980032 3.367153 6.534865 3.006605 4.836728 3.581506 3.376771 4.358807 4.459710 4.990826 5.478466 5.931678 6.488984 0.000000 2.785100 2.862297 5.842405 5.067222 6.634506 7.159010 8.809215 4.746749 6.504260 5.724440 5.251827 3.420184 7.875794 8.880466 2.152954 3.858016 1.081368 3.403367 7.739090 2.154359 8.429894 6.738829 6.497720 5.166515 5.391475 4.801405 8.353569 7.871279 9.106096 8.674689 9.845852 4.939072 0.000000 5.626808 2.879245 4.710476 5.649882 6.805646 7.885226 8.535577 4.688970 5.433089 5.631265 5.552242 3.419687 6.838233 7.779168 3.862597 2.153279 3.403854 1.082038 7.276747 2.154252 8.793765 5.066409 6.678636 5.050256 5.169878 5.927431 6.885312 7.362921 7.545346 7.995008 8.763212 2.468262 4.299377 0.000000 6.245454 8.823826 3.028943 4.364216 2.129237 3.235958 2.152725 3.539205 3.984359 4.924246 2.828786 4.704614 3.721856 5.165459 5.812123 5.054389 6.963427 6.334139 1.077902 7.167481 3.155585 4.674078 5.494532 5.732449 2.601550 3.760060 3.163989 3.480105 5.657209 5.856461 5.387278 4.561896 7.846209 6.835601 0.000000 6.656060 11.143197 5.355883 4.841451 3.134437 2.099325 2.153806 5.196253 5.488191 5.559949 4.483502 6.661504 4.688193 5.551367 7.260307 7.669533 8.642564 8.992624 3.140149 9.404143 1.078852 6.530961 5.378391 6.613138 5.178922 4.696306 4.880872 3.632309 6.569666 5.711418 5.373192 7.539790 9.218362 9.795471 4.168782 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4909577 0.1501998 0.1350633 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.30D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.65D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93820100359 -1777.93820100 1 1.772217746868e+03 -8.195175107496e+03 2.640023603326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.45D+02 6.42D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.30D+01 9.67D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.06D-01 4.62D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.91D-03 2.70D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.22D-06 2.89D-04. 100 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.48D-08 1.27D-05. 44 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.29D-11 3.75D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.56D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 687 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.058 -6.665 267.050 8.556 -45.608 262.633 369.628 -6.970 284.458 7.558 -58.840 285.765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80881.300S Fri Aug 27 17:21:05 2021 -1.01441661e+00 1.83572898e+00 -5.51750392e-01 3.62058042e+02 -6.66458315e+00 2.67049559e+02 8.55550920e+00 -4.56081451e+01 2.62633415e+02 -11.0506 -6.8564 -0.0018 -0.0017 0.0001 3.8333 28.2126 39.5298 49.4212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0865 39.5047 49.3471 57.9626 81.9660 92.3808 113.6853 135.7771 148.1740 168.6837 171.7047 191.8476 222.7974 239.0212 257.7741 285.6103 299.9812 314.6424 376.1933 390.2156 400.0436 418.2381 437.0267 461.0566 507.6076 550.7374 575.9761 643.1399 670.1470 679.3728 689.5035 711.6895 741.1481 747.2143 791.2242 805.1899 822.3111 841.7249 860.0387 883.1454 885.6214 890.5634 906.5906 908.7865 958.9821 967.1072 982.7129 991.0981 1007.9495 1022.0206 1032.1563 1068.1319 1072.0961 1077.7863 1115.4300 1121.4928 1125.9710 1161.6388 1172.7549 1200.2687 1209.6323 1230.6040 1242.1350 1256.6569 1283.6342 1285.5878 1287.0079 1307.1232 1319.8717 1337.2716 1357.5688 1377.0518 1393.2716 1401.6106 1404.6370 1406.6748 1411.1414 1464.3195 1474.7959 1483.7069 1486.1206 1489.9789 1493.6153 1507.5754 1538.1473 1590.9390 1617.5737 3021.7734 3032.5181 3042.0024 3059.7366 3071.6348 3087.9103 3091.3831 3113.3451 3140.4106 3174.5999 3204.0045 3215.9139 3218.6559 3259.6917 3274.7906 8.3026 6.3923 5.2936 4.7449 5.1012 4.2674 4.9881 1.9117 5.7679 6.5057 6.8195 7.3893 4.0070 1.4439 6.1200 4.9615 6.5801 4.7191 5.7622 1.9724 10.8990 2.6937 3.1507 3.7874 7.7420 5.9160 4.3689 4.4202 5.2272 4.2615 3.9492 5.6761 3.2461 3.6417 6.7906 1.9794 4.9940 1.6195 1.5416 2.2940 1.4507 1.4687 1.4232 7.0730 3.2941 1.9340 1.5547 2.9904 3.6237 3.9558 3.6444 2.6081 3.5131 3.1411 2.6616 1.7245 2.0495 1.4890 2.0148 2.6484 2.5478 3.7007 1.9444 1.2896 1.6778 1.2698 1.9290 6.0150 1.3606 2.5122 1.5577 1.4482 2.1218 1.4596 1.4449 2.2109 1.2985 1.2328 1.0537 2.7451 1.0556 2.4546 1.0909 1.0953 3.4838 7.7152 6.4980 1.0359 1.0597 1.0691 1.0934 1.0946 1.1032 1.1014 1.0618 1.1004 1.1061 1.0906 1.0934 1.0942 1.0951 1.0988 0.0039 0.0059 0.0076 0.0094 0.0202 0.0215 0.0380 0.0208 0.0746 0.1091 0.1185 0.1602 0.1172 0.0486 0.2396 0.2385 0.3489 0.2753 0.4805 0.1770 1.0277 0.2776 0.3545 0.4744 1.1753 1.0572 0.8539 1.0772 1.3831 1.1589 1.1062 1.6939 1.0506 1.1980 2.5047 0.7561 1.9896 0.6761 0.6718 1.0542 0.6704 0.6863 0.6892 3.4417 1.7849 1.0658 0.8846 1.7307 2.1691 2.4345 2.2875 1.7531 2.3791 2.1498 1.9511 1.2780 1.5309 1.1838 1.6327 2.2480 2.1965 3.3019 1.7675 1.1999 1.6288 1.2364 1.8825 6.0551 1.3965 2.6469 1.6914 1.6180 2.4267 1.6895 1.6797 2.5775 1.5234 1.5574 1.3504 3.5604 1.3736 3.2107 1.4339 1.4667 4.8563 11.5054 10.0174 5.5731 5.7420 5.8291 6.0313 6.0848 6.1980 6.2016 6.0640 6.3941 6.5676 6.5965 6.6626 6.6785 6.8561 6.9426 0.6326 1.9401 0.2343 1.8509 0.5356 1.6167 1.8913 0.1985 0.1919 0.1955 0.4580 1.1402 1.0043 0.9347 0.7303 9.9041 2.5964 9.2548 1.2473 6.9029 9.4915 2.9940 1.4702 12.6835 61.0182 12.6035 12.0489 2.2416 31.2961 39.2322 17.6253 12.6884 11.6656 4.2667 109.3155 15.5933 30.6782 46.4121 15.0082 44.9004 32.1230 24.0526 8.7928 9.0902 66.0113 3.7990 36.5270 134.0171 231.1821 48.7250 16.0435 18.5263 49.1604 79.6897 64.9304 16.4218 93.8698 18.0813 4.2253 101.4125 56.4159 83.8714 175.6519 10.3558 13.6610 9.1214 56.1316 5.4196 10.5730 12.9771 3.0382 3.6391 13.0062 3.5053 7.1869 56.2357 14.2931 26.8082 1.6673 33.9019 12.8158 81.6576 18.3227 9.1869 117.1170 55.8353 115.2701 42.0836 37.8414 34.2902 33.8525 31.8197 115.9234 57.9199 8.7643 21.1438 0.2611 0.0581 4.0245 1.5787 1.8585 5.0395 0.03 -0.12 -0.17 0.01 0.14 0.18 0.01 -0.05 -0.09 -0.00 -0.01 -0.08 0.05 -0.04 0.04 -0.03 -0.07 0.08 0.09 -0.01 0.23 0.01 -0.05 -0.08 -0.08 0.01 -0.10 -0.06 -0.01 -0.09 0.05 -0.04 -0.06 0.01 -0.05 -0.08 -0.08 0.11 -0.07 -0.18 0.17 -0.08 0.02 -0.06 -0.08 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.06 0.07 0.12 -0.01 0.13 0.01 0.05 0.07 -0.00 -0.06 0.19 -0.15 -0.03 -0.13 -0.07 0.03 -0.09 -0.08 -0.04 -0.10 0.11 -0.03 -0.08 0.02 -0.05 -0.10 -0.07 0.10 -0.07 -0.03 0.14 -0.04 -0.24 0.14 -0.12 -0.20 0.18 -0.09 -0.18 0.24 -0.06 -0.00 0.02 -0.00 0.02 -0.01 -0.01 -0.00 0.11 0.13 0.19 0.02 0.12 -0.05 -0.07 0.25 -0.10 -0.04 0.03 0.03 0.16 0.00 0.03 -0.14 0.01 -0.03 -0.06 0.05 0.05 -0.03 0.02 0.18 0.16 0.04 -0.02 0.12 -0.16 0.01 -0.11 0.04 -0.04 -0.08 -0.01 -0.05 -0.05 0.00 0.04 -0.14 0.11 0.01 -0.09 -0.01 -0.04 -0.01 0.02 -0.11 0.03 0.00 -0.03 -0.04 0.01 0.06 -0.09 -0.04 -0.03 0.03 0.00 0.07 -0.02 -0.04 -0.06 -0.05 -0.10 0.02 0.04 -0.01 0.13 0.25 -0.07 -0.08 -0.10 -0.06 -0.06 -0.01 0.01 -0.06 -0.05 -0.02 -0.02 -0.26 0.13 0.13 -0.12 0.22 -0.03 -0.02 0.02 -0.01 0.01 0.05 -0.15 0.01 -0.02 -0.12 0.04 0.00 -0.11 0.08 0.02 0.09 -0.14 -0.05 -0.06 0.08 0.02 0.11 -0.02 -0.06 -0.18 -0.19 -0.13 0.21 0.40 -0.09 0.02 0.11 0.12 0.03 0.04 0.02 0.02 -0.01 -0.01 0.03 -0.08 -0.05 0.01 -0.03 -0.08 -0.02 -0.16 -0.13 0.02 0.02 0.02 0.02 -0.03 -0.05 -0.07 -0.01 0.04 -0.04 -0.09 0.01 0.01 -0.01 -0.09 0.02 -0.03 -0.04 -0.07 0.10 0.07 -0.17 0.09 0.16 0.02 0.05 0.05 0.03 -0.11 -0.14 0.02 0.07 0.07 0.03 -0.10 -0.13 0.03 0.08 0.01 0.02 -0.00 -0.02 -0.01 -0.12 -0.07 -0.14 -0.03 0.07 -0.05 -0.10 0.02 -0.06 -0.16 0.03 0.02 0.03 -0.09 -0.01 -0.02 -0.12 -0.06 0.20 0.08 -0.02 0.11 0.00 -0.23 0.08 0.22 -0.17 -0.01 0.14 -0.17 0.17 0.17 0.03 -0.18 -0.22 0.02 0.14 0.15 0.03 -0.17 -0.21 0.06 0.19 0.06 -0.03 -0.21 -0.09 -0.03 -0.04 0.01 0.03 -0.02 -0.12 0.04 -0.05 0.05 0.07 -0.03 0.06 -0.03 -0.05 0.00 -0.00 -0.11 -0.05 -0.05 -0.05 -0.06 0.02 -0.02 0.07 -0.02 0.01 0.02 0.09 -0.03 0.06 -0.03 -0.03 0.06 0.02 0.03 0.10 -0.04 0.16 -0.06 -0.11 0.24 -0.11 -0.00 -0.01 0.03 0.05 0.09 0.15 0.00 -0.02 -0.03 0.05 0.09 0.11 -0.06 -0.01 0.00 0.03 0.02 -0.00 -0.01 -0.11 -0.08 -0.13 -0.03 0.04 0.16 -0.03 0.00 0.11 -0.04 0.15 -0.07 -0.03 0.07 -0.02 -0.02 0.07 -0.11 0.18 -0.08 0.08 0.20 -0.08 -0.23 0.19 -0.10 -0.04 0.23 -0.09 -0.12 0.36 -0.17 0.07 0.13 0.22 -0.02 -0.06 -0.10 0.08 0.14 0.14 -0.08 0.04 0.04 0.00 -0.15 -0.13 -0.06 -0.02 0.03 -0.01 0.03 -0.02 -0.03 -0.03 0.02 0.00 -0.04 0.02 0.01 0.03 0.01 0.02 -0.15 -0.09 0.01 0.28 0.14 -0.02 -0.03 0.02 0.04 -0.06 -0.00 0.07 -0.04 0.01 0.00 -0.02 0.01 -0.02 -0.03 0.02 0.04 -0.11 -0.05 0.10 -0.03 -0.21 -0.04 -0.02 0.02 -0.00 -0.04 -0.00 -0.03 0.00 0.01 0.00 -0.03 -0.02 0.00 0.28 0.15 -0.02 -0.00 -0.01 0.01 0.01 -0.01 0.07 -0.04 0.02 0.10 -0.07 -0.01 0.09 -0.01 0.05 -0.01 -0.03 0.02 0.04 -0.04 0.02 0.02 -0.24 -0.08 0.03 -0.08 0.05 0.15 -0.05 -0.33 0.10 0.12 -0.19 0.11 -0.10 -0.21 0.01 -0.06 -0.01 -0.05 0.02 0.01 0.02 -0.03 -0.03 0.00 0.46 0.25 0.02 -0.07 -0.07 0.01 0.03 0.02 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.07 -0.15 -0.07 -0.06 -0.04 -0.08 -0.12 0.13 0.05 -0.03 0.07 0.10 0.00 -0.03 -0.04 0.03 -0.06 0.05 0.14 -0.18 0.05 -0.05 0.00 -0.14 0.00 0.01 0.01 0.01 0.03 -0.06 0.01 0.02 -0.04 0.00 0.02 0.02 0.01 0.01 0.01 0.00 0.02 0.03 0.01 0.01 0.01 -0.01 -0.07 -0.05 0.01 0.01 0.01 -0.10 0.19 0.16 -0.04 -0.07 0.16 0.24 -0.28 -0.02 0.19 -0.18 0.19 -0.01 0.10 -0.15 -0.11 -0.02 -0.23 -0.07 0.11 -0.07 0.09 0.04 -0.15 -0.08 0.01 0.06 0.11 -0.07 -0.03 0.00 0.09 -0.13 0.01 0.00 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.04 -0.18 -0.14 -0.13 0.32 0.28 0.05 0.05 0.04 0.03 -0.06 -0.05 0.06 -0.11 -0.12 0.02 0.02 -0.06 -0.04 -0.10 -0.03 -0.02 -0.07 -0.03 -0.06 0.16 0.06 0.02 -0.05 -0.05 -0.01 -0.03 -0.14 -0.11 0.05 -0.14 -0.04 -0.10 0.00 0.02 0.02 0.00 -0.01 -0.06 0.01 -0.08 -0.12 0.14 0.03 0.02 0.01 0.02 0.12 0.12 0.03 0.01 0.01 0.02 0.14 0.16 -0.07 0.04 0.03 0.03 0.05 0.05 -0.03 0.08 0.02 0.01 -0.04 -0.25 -0.20 0.16 -0.08 -0.16 0.01 -0.28 -0.08 -0.16 0.01 -0.03 -0.07 0.07 0.12 -0.02 0.05 -0.06 -0.08 0.02 -0.04 -0.09 0.17 -0.18 -0.18 0.11 -0.07 -0.12 0.25 0.02 0.16 0.16 0.04 -0.03 -0.03 0.02 0.20 0.23 -0.09 0.05 0.04 -0.01 0.14 0.03 0.04 0.02 -0.02 0.01 -0.01 0.01 0.04 -0.01 0.02 -0.02 -0.01 0.01 -0.03 -0.02 -0.03 -0.04 0.01 -0.01 -0.03 -0.00 -0.01 0.00 0.00 -0.00 0.03 -0.03 0.04 -0.05 -0.01 0.01 -0.03 -0.00 -0.02 0.01 0.02 -0.01 0.04 -0.09 0.14 -0.03 0.11 -0.07 0.02 0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.00 0.01 0.00 -0.01 -0.03 -0.02 -0.03 0.01 0.00 -0.00 -0.04 0.02 -0.00 0.08 -0.01 0.01 -0.10 0.00 0.05 -0.07 -0.01 -0.05 -0.03 0.03 -0.02 -0.04 -0.00 -0.03 0.13 -0.33 0.13 -0.00 -0.03 0.39 0.13 0.05 -0.47 -0.29 0.47 -0.08 -0.01 -0.02 0.17 0.01 0.01 -0.02 0.03 0.01 0.00 -0.00 -0.01 -0.02 -0.03 -0.04 -0.04 -0.04 0.04 0.01 -0.07 0.06 0.09 -0.05 -0.02 -0.06 -0.07 0.02 -0.02 -0.00 -0.08 -0.07 0.15 0.10 -0.03 0.10 0.07 -0.01 0.19 -0.11 -0.02 -0.01 -0.04 -0.07 -0.06 -0.04 0.02 -0.07 -0.09 -0.01 0.12 0.03 -0.11 -0.03 -0.04 -0.02 -0.06 -0.09 0.03 -0.05 -0.01 -0.08 -0.04 -0.00 0.01 -0.04 0.07 0.11 -0.05 0.02 0.02 -0.04 0.13 0.16 0.21 -0.01 -0.04 -0.05 0.06 0.07 0.12 -0.05 -0.00 -0.03 -0.02 0.06 -0.10 -0.09 0.01 -0.10 -0.14 -0.03 0.19 0.07 -0.14 0.14 -0.02 -0.19 -0.04 -0.21 0.02 -0.09 -0.07 0.14 0.06 -0.03 -0.27 -0.17 0.17 -0.09 -0.04 -0.12 0.03 -0.04 0.10 0.14 -0.05 0.00 0.00 -0.03 0.21 0.24 0.27 -0.01 -0.06 0.08 -0.11 0.02 0.01 -0.14 -0.10 0.03 -0.04 -0.12 -0.04 0.01 -0.01 0.03 0.02 -0.00 0.00 0.02 -0.02 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.04 0.02 -0.02 -0.06 0.04 -0.02 0.00 0.02 -0.03 0.00 0.01 0.08 -0.04 -0.02 -0.00 -0.01 -0.04 -0.01 0.00 0.13 0.22 0.02 -0.07 -0.02 0.00 0.28 0.37 0.03 -0.06 -0.03 0.02 0.00 -0.01 0.02 0.12 0.17 -0.01 -0.00 0.01 -0.03 0.03 -0.04 -0.11 0.10 0.00 -0.10 -0.01 -0.08 0.00 0.07 -0.03 -0.00 0.00 -0.06 -0.03 -0.05 -0.00 -0.08 -0.03 0.01 0.06 -0.02 -0.05 -0.05 0.01 -0.02 -0.00 -0.10 0.02 0.03 -0.19 -0.15 -0.01 0.38 0.47 0.03 -0.21 -0.21 0.04 0.00 -0.02 -0.03 -0.01 0.02 0.08 -0.07 0.11 0.12 0.16 -0.08 -0.13 0.07 0.02 0.06 0.05 0.02 -0.05 0.04 -0.08 -0.12 0.04 -0.04 -0.02 -0.02 0.02 -0.00 0.01 0.04 -0.14 0.08 0.01 -0.15 0.08 -0.01 -0.03 0.08 -0.08 0.02 -0.08 0.09 -0.14 -0.03 -0.02 0.03 -0.09 -0.07 0.03 -0.14 0.03 0.07 -0.07 0.09 0.02 -0.17 -0.06 0.09 -0.07 0.04 0.01 0.00 -0.05 0.08 -0.10 -0.02 -0.09 0.01 0.03 -0.10 0.09 -0.00 -0.23 0.20 0.05 -0.23 -0.04 -0.10 -0.03 0.23 -0.08 -0.07 0.04 -0.20 -0.16 -0.09 -0.03 -0.22 -0.07 -0.01 0.17 -0.04 -0.11 0.02 -0.01 -0.07 0.03 -0.25 -0.09 0.09 -0.05 0.14 -0.01 -0.19 -0.12 0.10 -0.03 0.08 0.07 -0.00 -0.08 -0.14 0.01 0.08 0.29 0.13 -0.10 -0.02 0.05 -0.07 -0.08 -0.05 0.07 -0.13 -0.09 0.05 0.01 0.01 0.11 0.07 -0.01 0.06 -0.02 -0.01 -0.03 -0.07 -0.05 0.02 -0.12 -0.07 0.09 -0.06 -0.12 0.10 0.00 -0.06 0.08 -0.04 0.02 -0.06 -0.13 -0.05 -0.05 -0.01 -0.08 -0.11 -0.00 0.03 -0.02 -0.03 0.04 -0.03 -0.01 0.02 0.04 -0.04 0.04 0.03 -0.05 0.01 0.06 -0.02 0.03 0.03 0.05 -0.02 -0.03 -0.15 -0.07 0.14 0.00 -0.17 0.05 -0.03 -0.09 0.18 0.03 -0.13 0.07 0.04 -0.06 0.11 -0.27 -0.04 -0.08 -0.10 -0.06 -0.12 -0.19 -0.09 0.08 0.29 -0.20 -0.06 -0.04 0.04 -0.42 -0.04 0.05 -0.03 0.01 0.01 0.05 -0.06 0.05 0.05 -0.10 0.03 0.09 0.09 -0.04 -0.10 0.10 -0.02 0.01 -0.09 0.11 -0.08 -0.01 -0.01 -0.04 0.05 0.01 -0.03 0.00 0.05 0.03 0.01 0.03 0.02 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.11 -0.03 -0.08 0.17 0.00 -0.05 -0.00 0.01 0.01 -0.05 -0.02 0.05 0.12 -0.00 -0.02 -0.09 0.03 0.11 -0.05 -0.04 0.04 -0.08 -0.05 0.04 -0.07 -0.07 0.05 -0.08 -0.08 0.04 0.00 0.02 0.02 -0.09 -0.07 0.04 0.01 -0.02 -0.01 0.13 -0.02 -0.07 0.24 -0.06 -0.10 0.22 0.07 0.04 0.01 -0.01 0.01 0.02 -0.00 0.01 0.22 0.05 0.02 0.14 0.02 0.01 0.08 0.03 -0.11 -0.49 0.13 0.03 -0.06 -0.06 0.51 -0.10 -0.04 0.03 -0.05 -0.09 0.05 -0.08 -0.09 0.03 0.00 0.03 0.02 0.01 -0.04 -0.03 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.03 0.02 0.00 0.04 -0.02 -0.02 -0.00 -0.02 0.03 0.03 -0.02 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.07 0.03 0.01 0.03 -0.03 0.02 -0.00 -0.02 0.03 0.01 0.01 -0.00 -0.07 0.06 -0.05 0.02 -0.05 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.02 0.00 -0.00 -0.12 0.02 0.05 0.08 -0.05 -0.02 0.04 -0.07 0.11 0.00 -0.06 0.02 -0.00 0.01 0.06 -0.11 0.12 -0.05 -0.09 0.02 -0.14 0.48 0.06 -0.24 -0.39 0.17 -0.06 0.06 -0.46 0.39 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.05 -0.02 0.02 0.03 0.01 -0.02 -0.03 -0.02 0.02 0.15 -0.05 0.04 -0.07 -0.04 -0.04 -0.09 -0.03 -0.00 -0.04 0.27 0.12 -0.07 0.15 0.06 -0.05 -0.09 -0.05 -0.08 -0.00 -0.01 0.03 -0.10 -0.08 0.10 -0.05 -0.02 -0.04 0.06 0.02 -0.00 0.02 -0.01 0.01 -0.12 -0.08 -0.21 -0.08 0.00 0.04 0.00 0.00 0.06 0.03 -0.02 0.06 0.02 -0.02 0.08 0.05 -0.04 -0.04 0.15 0.06 0.11 0.03 -0.03 -0.07 -0.08 -0.04 0.07 -0.07 -0.04 0.20 -0.14 -0.10 0.18 0.06 0.09 0.01 0.04 0.00 0.05 0.01 -0.01 0.07 -0.09 -0.06 0.05 -0.09 -0.04 -0.30 -0.13 -0.03 -0.34 -0.12 -0.03 -0.20 0.07 0.17 0.10 0.01 -0.00 0.03 0.04 -0.04 0.07 0.04 -0.04 -0.03 0.22 0.10 -0.08 -0.23 -0.11 -0.02 0.01 -0.04 -0.03 0.01 0.03 -0.10 0.11 -0.05 0.35 -0.05 -0.12 -0.00 -0.01 0.10 0.06 -0.01 0.07 -0.04 -0.00 -0.03 0.05 0.03 -0.01 -0.03 0.02 0.00 -0.01 -0.05 -0.03 -0.01 -0.00 0.04 0.02 0.08 0.10 -0.03 -0.13 0.08 -0.08 -0.03 -0.03 -0.00 0.06 0.03 0.00 0.04 0.05 -0.01 0.00 -0.04 0.00 -0.05 -0.08 -0.07 -0.01 0.06 -0.02 -0.04 -0.08 0.03 -0.00 -0.02 0.04 0.06 0.05 -0.09 0.09 0.02 -0.12 -0.28 -0.11 0.03 -0.09 0.03 -0.03 0.05 0.12 0.05 -0.28 0.08 -0.11 -0.11 0.24 -0.36 -0.11 0.06 0.16 -0.09 0.02 -0.11 0.22 -0.25 -0.01 0.07 0.07 -0.00 -0.01 -0.05 0.02 -0.10 -0.14 -0.13 -0.02 0.08 0.08 0.00 -0.07 -0.02 -0.08 0.08 0.07 0.02 -0.06 -0.07 0.19 -0.08 -0.08 -0.02 -0.19 -0.03 -0.04 0.15 0.06 -0.03 0.10 -0.10 0.01 -0.04 -0.03 0.07 -0.19 0.04 0.06 0.06 -0.00 -0.09 -0.03 -0.01 -0.01 0.01 -0.01 -0.10 -0.18 0.06 0.06 0.08 0.12 0.10 0.03 0.06 -0.09 -0.06 -0.05 -0.05 -0.10 0.05 -0.02 0.06 -0.04 0.07 0.12 -0.14 -0.01 0.09 0.03 0.04 0.14 0.02 -0.01 -0.04 0.07 0.09 0.17 0.01 -0.23 -0.02 0.02 -0.06 0.02 0.07 -0.23 -0.02 -0.09 0.11 0.17 0.06 0.03 0.08 0.07 0.07 0.11 0.07 0.09 0.06 0.24 0.10 0.05 0.11 0.11 -0.10 -0.07 -0.07 -0.14 0.06 -0.01 0.09 -0.09 0.12 0.22 -0.25 -0.02 0.13 0.09 0.00 -0.13 0.01 -0.01 0.01 -0.04 0.02 -0.00 0.21 -0.16 -0.04 0.07 -0.10 -0.05 -0.02 0.19 0.09 -0.05 0.12 0.05 -0.04 -0.07 -0.04 0.01 -0.06 -0.02 -0.03 -0.02 -0.00 -0.14 -0.07 -0.07 -0.02 -0.02 -0.01 0.01 0.03 0.03 -0.01 0.13 0.04 0.19 0.06 0.01 -0.00 0.01 0.02 -0.01 0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.04 -0.01 -0.03 0.12 0.05 -0.03 -0.04 -0.02 -0.05 -0.05 -0.03 -0.14 -0.09 -0.08 -0.29 0.05 0.05 -0.24 -0.19 -0.25 0.01 -0.05 -0.02 0.05 -0.05 -0.02 -0.06 0.16 0.02 0.02 0.12 -0.04 0.37 0.14 0.03 0.25 0.10 0.02 0.19 -0.15 -0.08 -0.01 0.02 0.03 0.00 -0.03 0.00 -0.01 -0.06 -0.03 -0.03 0.17 0.08 -0.06 -0.17 -0.09 0.02 0.05 -0.03 -0.08 -0.05 -0.01 -0.05 -0.01 0.04 0.20 0.02 0.04 -0.02 0.08 -0.04 -0.11 0.07 -0.03 -0.02 -0.03 0.01 0.06 -0.05 0.08 -0.01 0.03 -0.00 0.05 0.05 0.02 0.01 -0.04 0.09 0.04 -0.18 -0.08 -0.00 -0.01 0.02 0.00 0.00 0.01 -0.04 -0.10 -0.11 0.08 -0.23 -0.16 -0.04 0.02 -0.06 0.08 0.13 0.12 -0.00 0.06 -0.03 -0.01 0.20 0.13 -0.09 -0.02 0.01 -0.00 0.02 -0.03 0.03 0.15 0.02 -0.00 -0.05 -0.00 -0.15 -0.15 0.15 0.16 -0.02 0.24 0.04 -0.05 0.03 -0.04 -0.01 0.07 -0.01 -0.00 0.02 0.02 0.01 0.02 -0.00 0.01 -0.01 0.11 -0.38 -0.30 -0.06 -0.02 -0.13 0.17 0.24 0.20 0.04 0.08 -0.03 -0.13 -0.07 0.04 -0.01 -0.00 -0.00 0.03 0.01 -0.00 -0.01 0.02 -0.03 -0.01 0.00 -0.04 0.00 0.04 -0.09 -0.06 0.03 -0.06 0.05 -0.02 0.03 -0.01 0.02 -0.04 -0.03 0.01 0.01 0.03 -0.03 0.01 -0.01 -0.09 0.14 -0.01 0.04 -0.01 -0.03 -0.00 0.04 0.02 0.01 0.01 0.02 0.02 0.00 -0.03 0.05 0.01 0.02 -0.02 0.02 -0.03 -0.03 -0.01 0.07 0.02 -0.06 0.00 -0.05 -0.00 -0.04 -0.01 0.03 -0.04 0.01 0.02 0.10 -0.07 -0.04 0.06 -0.02 0.12 -0.27 -0.52 0.22 0.26 0.03 0.58 0.00 -0.05 0.04 -0.06 -0.00 0.08 0.01 0.01 0.01 0.07 0.03 0.02 0.01 -0.01 -0.06 -0.05 0.08 0.03 0.03 -0.01 0.05 -0.07 -0.05 -0.01 0.15 0.02 -0.08 -0.09 -0.03 0.09 -0.16 0.25 -0.21 0.23 0.02 -0.02 -0.05 -0.02 0.03 0.06 -0.02 0.03 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.05 0.05 0.04 -0.02 -0.01 -0.03 0.01 -0.02 -0.00 0.01 -0.03 -0.03 -0.04 0.01 0.06 0.03 -0.01 0.04 0.04 0.02 -0.08 0.02 -0.04 -0.06 -0.09 0.01 -0.08 -0.21 0.16 -0.05 -0.21 0.22 -0.01 -0.00 0.01 -0.00 -0.21 0.23 0.01 0.00 -0.00 0.05 -0.02 -0.02 -0.14 0.10 0.05 -0.09 -0.02 -0.17 0.06 0.15 -0.05 -0.05 -0.05 -0.18 0.04 0.09 -0.01 0.11 0.04 -0.05 0.05 0.04 0.02 -0.00 0.02 0.01 0.04 0.03 0.06 -0.17 -0.06 -0.07 0.03 -0.28 0.19 -0.19 -0.24 0.27 -0.02 -0.00 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.02 -0.02 0.15 -0.07 -0.04 0.00 0.05 0.00 -0.00 -0.00 0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 0.04 0.04 -0.02 -0.11 0.06 -0.04 0.11 0.04 0.05 0.01 0.04 -0.04 0.04 0.04 -0.03 -0.14 -0.05 0.08 -0.03 -0.06 -0.02 0.06 0.02 -0.01 -0.02 -0.02 -0.06 0.05 -0.05 0.01 -0.03 -0.02 0.06 -0.02 0.00 0.01 -0.01 -0.03 0.07 0.00 -0.00 -0.01 -0.19 0.01 -0.10 0.39 -0.05 -0.16 0.22 0.05 0.40 0.08 0.16 -0.06 -0.08 0.02 -0.15 -0.01 -0.24 0.09 -0.33 -0.08 0.25 -0.05 -0.06 0.00 0.11 -0.01 0.02 -0.05 -0.09 -0.17 -0.07 -0.03 -0.14 0.10 -0.11 -0.01 -0.08 -0.03 0.08 -0.04 0.01 0.02 0.01 -0.00 -0.03 0.03 0.02 -0.02 0.04 -0.02 0.03 -0.11 -0.05 -0.06 -0.02 0.02 -0.02 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.07 -0.07 0.01 -0.07 0.03 -0.10 0.10 0.03 -0.04 -0.01 -0.04 -0.05 -0.08 -0.08 0.04 -0.03 0.05 0.13 0.12 0.08 0.07 -0.11 -0.05 0.02 0.03 -0.00 0.09 -0.10 0.05 0.00 0.05 0.02 -0.06 0.01 -0.01 0.00 0.01 0.03 -0.08 0.01 -0.00 -0.00 -0.11 -0.01 -0.15 0.31 -0.04 -0.21 0.19 0.06 0.22 0.05 0.06 -0.07 -0.02 -0.10 -0.17 0.18 -0.12 0.16 -0.14 0.05 0.32 0.16 0.10 0.10 0.30 0.13 0.12 0.11 -0.02 -0.13 0.10 0.00 0.19 -0.18 0.14 0.02 0.11 0.03 -0.08 0.00 -0.01 -0.00 0.02 0.00 -0.01 0.02 -0.04 0.00 0.06 -0.01 0.01 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.04 0.01 0.01 -0.06 0.01 0.01 -0.00 -0.02 -0.02 -0.01 -0.02 -0.02 -0.04 -0.00 0.00 -0.08 0.13 0.14 0.01 0.01 0.01 0.03 0.02 0.01 -0.05 0.17 0.22 -0.06 -0.09 -0.16 -0.04 -0.11 -0.15 -0.05 0.11 0.04 0.03 -0.02 -0.01 -0.00 0.06 0.03 0.04 0.01 0.01 -0.01 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 -0.02 -0.04 -0.03 -0.02 0.00 -0.02 -0.01 0.01 0.03 0.01 0.02 0.02 0.02 0.02 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.00 -0.01 -0.03 -0.36 -0.44 -0.08 -0.37 -0.50 -0.07 0.11 0.05 0.05 -0.03 -0.02 0.04 0.02 0.02 0.04 -0.07 0.08 0.17 -0.01 -0.00 0.08 -0.10 0.08 0.22 0.01 0.04 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.03 0.01 0.01 -0.04 0.01 0.09 0.01 -0.01 0.02 0.01 0.04 0.03 -0.04 0.03 0.02 -0.18 0.05 -0.11 -0.00 -0.01 -0.01 -0.02 -0.02 -0.01 -0.11 -0.16 -0.21 -0.26 0.14 -0.10 -0.10 0.06 0.03 -0.26 0.09 -0.15 0.03 -0.02 -0.01 -0.05 0.11 0.06 0.03 0.01 0.01 -0.02 -0.03 -0.06 -0.08 0.18 0.09 -0.08 -0.09 -0.09 -0.01 0.16 0.02 -0.05 -0.02 -0.10 -0.03 0.00 -0.02 -0.00 -0.01 -0.03 -0.02 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 0.01 -0.25 0.19 -0.04 -0.16 0.21 0.13 -0.39 -0.01 -0.18 0.05 -0.02 -0.02 0.02 0.02 0.02 0.03 0.03 -0.03 0.06 -0.03 0.02 0.29 0.07 -0.03 -0.04 0.06 -0.13 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 0.03 0.12 -0.12 0.04 0.08 0.11 -0.02 -0.02 0.05 0.00 0.08 0.02 -0.09 -0.13 0.09 -0.03 -0.04 -0.04 -0.08 -0.08 -0.06 -0.22 -0.08 0.08 0.03 -0.13 0.12 -0.22 0.01 0.01 0.07 0.01 -0.00 -0.01 -0.01 0.00 -0.03 0.05 -0.07 0.00 0.00 0.00 0.03 0.09 0.14 -0.04 -0.17 0.08 -0.01 0.00 0.08 -0.05 -0.16 0.04 0.01 0.21 0.26 -0.15 -0.02 -0.07 -0.06 -0.07 -0.11 -0.15 -0.11 -0.08 -0.16 -0.10 -0.08 -0.08 0.01 0.02 0.15 -0.18 0.19 -0.35 0.08 -0.04 0.19 0.06 -0.02 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.03 -0.01 -0.01 -0.00 0.01 -0.05 -0.07 -0.03 -0.02 -0.01 0.00 0.00 0.02 -0.02 -0.01 0.02 0.01 0.01 -0.04 0.04 -0.00 -0.01 -0.02 -0.02 -0.02 -0.05 -0.03 -0.05 0.03 0.01 0.01 0.12 0.17 -0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.15 -0.15 0.05 0.04 0.08 0.01 -0.07 -0.06 0.06 -0.13 -0.11 0.02 -0.02 -0.00 0.02 0.23 0.28 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.07 -0.04 0.00 -0.01 -0.01 -0.06 -0.01 0.01 -0.03 0.05 0.06 0.02 -0.00 0.01 0.00 0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.01 -0.01 -0.01 0.07 -0.11 -0.07 0.02 -0.22 -0.24 0.08 -0.49 -0.55 0.03 -0.04 -0.02 0.03 0.01 0.01 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.02 -0.05 0.00 -0.07 0.02 0.00 0.20 0.11 -0.01 -0.18 -0.10 0.00 0.12 0.07 -0.04 0.06 0.06 -0.02 -0.05 -0.08 -0.01 -0.09 -0.05 0.01 0.23 0.14 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 -0.03 -0.03 0.04 -0.01 -0.05 0.00 0.01 0.04 0.03 0.02 0.04 -0.00 -0.19 -0.11 0.02 -0.05 -0.04 -0.00 0.03 0.02 -0.05 -0.05 -0.03 -0.02 -0.00 -0.05 -0.03 -0.11 -0.09 0.01 0.24 0.14 0.02 0.23 0.13 0.07 -0.02 0.02 -0.01 0.02 0.05 0.05 0.03 0.03 0.05 0.01 0.02 0.01 -0.03 -0.03 0.04 0.01 -0.01 0.00 0.09 0.14 0.02 0.11 0.15 -0.01 -0.59 -0.33 -0.00 0.04 0.02 0.01 -0.02 0.02 -0.05 -0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.02 -0.06 -0.11 -0.08 0.06 0.04 0.01 0.07 -0.09 -0.05 -0.09 0.06 0.05 -0.01 -0.01 -0.03 -0.00 -0.03 -0.03 -0.18 0.09 0.05 -0.07 0.11 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.02 -0.09 0.20 0.13 -0.20 -0.13 -0.09 0.15 0.17 -0.00 0.08 0.05 0.08 0.07 0.09 -0.11 -0.01 0.08 0.04 0.02 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 -0.06 -0.05 -0.23 0.11 0.07 -0.23 0.13 0.07 0.03 -0.02 0.01 -0.01 0.00 0.02 0.01 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.21 0.14 -0.18 -0.14 0.04 0.29 0.01 0.05 0.24 0.12 0.35 0.20 0.07 0.14 0.10 -0.01 0.03 -0.02 0.02 0.00 -0.00 0.01 0.01 -0.07 -0.03 -0.08 0.06 -0.02 -0.11 -0.07 0.02 -0.03 -0.01 0.02 -0.15 -0.08 0.02 0.07 0.05 -0.02 -0.04 -0.08 -0.01 -0.09 -0.05 -0.04 0.17 0.10 0.04 -0.04 0.08 -0.01 0.01 0.00 0.01 0.01 0.01 0.09 -0.08 -0.01 -0.12 -0.16 0.08 0.11 0.10 -0.05 -0.09 0.05 0.01 0.02 0.11 0.07 -0.04 0.00 -0.07 0.03 0.10 0.06 -0.05 -0.04 -0.00 -0.01 0.00 -0.05 -0.02 -0.08 -0.08 -0.13 0.20 0.13 -0.12 0.23 0.13 0.07 -0.03 0.02 -0.02 0.02 0.06 0.04 0.03 0.02 0.04 0.01 0.01 0.01 -0.03 -0.03 -0.11 -0.17 0.09 0.12 0.19 0.05 0.03 0.15 0.04 0.04 0.43 0.24 0.03 0.35 0.20 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.03 0.02 -0.04 -0.12 -0.08 0.03 0.22 0.11 0.04 0.19 0.11 -0.01 0.04 0.02 -0.01 -0.01 -0.03 -0.00 -0.04 -0.02 -0.10 0.06 0.04 0.01 0.01 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 -0.03 -0.03 -0.07 0.01 0.05 0.04 0.00 -0.02 0.03 0.02 0.03 -0.07 -0.02 -0.00 -0.02 -0.04 0.04 -0.21 -0.12 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.04 -0.04 -0.14 0.08 0.05 -0.16 0.10 0.06 0.03 -0.01 0.01 -0.01 0.00 0.02 0.01 0.01 0.01 0.02 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.09 0.00 0.05 0.12 0.09 0.02 0.09 0.06 0.07 -0.14 -0.08 0.03 -0.68 -0.37 0.02 -0.03 0.03 0.03 -0.01 0.01 0.00 0.08 -0.04 -0.05 -0.13 0.13 0.07 -0.13 -0.06 -0.07 0.07 0.06 -0.08 0.01 0.00 0.16 -0.01 0.05 -0.02 0.02 -0.11 0.02 -0.09 -0.09 0.26 0.15 0.10 0.03 -0.05 -0.15 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.11 0.15 0.04 0.04 0.12 -0.01 -0.16 -0.06 -0.02 0.01 -0.08 -0.04 -0.04 0.04 -0.02 -0.06 0.06 0.07 -0.09 -0.04 -0.02 -0.07 0.03 0.02 -0.01 0.06 -0.09 -0.00 -0.10 -0.16 0.19 0.17 0.13 0.15 0.20 0.10 0.15 -0.14 0.01 -0.12 0.02 0.16 0.03 0.03 0.06 0.02 -0.05 -0.00 0.00 -0.03 -0.01 -0.03 0.27 0.08 -0.15 -0.24 -0.22 -0.04 -0.14 -0.08 -0.12 0.16 0.07 -0.08 -0.11 -0.09 0.01 -0.00 0.01 0.01 -0.00 0.00 0.04 0.08 0.11 -0.06 -0.12 0.05 0.02 0.03 0.02 -0.01 -0.02 0.00 -0.02 -0.00 -0.00 0.03 -0.04 0.02 0.00 0.18 -0.06 0.03 -0.02 -0.11 0.04 -0.11 -0.07 0.02 0.12 0.14 0.01 0.04 -0.05 -0.01 -0.02 -0.02 -0.02 -0.06 -0.11 -0.00 -0.03 -0.03 -0.03 0.04 0.03 -0.01 0.04 0.07 -0.01 -0.00 -0.00 -0.03 -0.05 -0.07 -0.01 0.00 0.00 -0.08 0.16 0.02 -0.05 -0.00 -0.05 0.01 -0.03 -0.19 0.04 -0.21 -0.08 0.10 -0.09 0.01 0.25 -0.36 -0.05 -0.28 0.02 0.32 -0.03 0.02 0.14 -0.10 -0.22 -0.07 -0.00 0.03 0.10 -0.03 -0.20 -0.26 -0.02 0.18 0.21 0.00 0.00 0.02 -0.04 -0.05 -0.02 -0.01 0.02 -0.00 -0.01 0.01 -0.02 -0.02 0.00 -0.01 0.04 -0.01 0.18 0.01 -0.06 -0.04 -0.05 0.02 0.00 0.04 -0.00 -0.02 0.05 -0.00 0.00 -0.08 -0.00 0.02 0.00 0.14 -0.04 0.04 -0.01 -0.09 -0.15 0.03 0.01 -0.05 -0.15 -0.14 0.02 0.03 -0.05 -0.01 -0.01 -0.02 0.05 0.04 0.15 -0.02 0.02 0.04 0.08 -0.04 -0.03 -0.00 -0.03 -0.09 0.02 -0.02 0.02 0.06 0.05 0.08 0.05 0.00 0.00 -0.08 0.10 -0.05 -0.05 -0.03 -0.02 -0.00 -0.05 -0.17 -0.17 -0.03 0.01 -0.13 0.06 0.08 0.22 -0.32 -0.05 -0.23 0.03 0.29 -0.02 0.03 0.14 -0.09 -0.21 -0.06 0.00 0.03 0.10 0.05 0.22 0.36 0.06 -0.20 -0.23 -0.01 0.05 0.00 0.08 -0.03 -0.00 0.04 0.00 0.02 -0.03 0.05 -0.04 -0.07 0.01 -0.01 0.00 -0.07 0.08 0.01 0.04 -0.09 0.10 -0.10 -0.04 -0.06 0.01 0.04 -0.08 0.01 -0.01 -0.07 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.01 0.28 0.08 0.06 -0.18 0.01 0.09 0.01 0.00 -0.01 0.01 0.01 -0.00 0.07 -0.23 0.14 -0.04 0.07 -0.05 0.11 -0.13 0.13 -0.03 0.21 -0.12 -0.03 0.03 -0.04 0.28 -0.06 0.00 -0.09 -0.01 -0.00 -0.03 -0.03 -0.05 -0.01 -0.09 -0.01 -0.00 -0.01 0.01 0.29 0.04 0.06 0.28 0.06 0.01 0.03 -0.07 -0.02 -0.01 0.02 0.06 0.01 0.02 0.05 -0.02 -0.06 -0.02 0.01 0.01 0.04 0.19 -0.26 -0.16 -0.06 0.01 0.12 -0.22 0.00 -0.24 -0.13 0.15 0.06 -0.07 -0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.04 -0.09 0.02 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.06 0.03 -0.01 -0.10 -0.03 0.17 0.00 0.00 0.02 0.01 0.00 -0.00 0.11 0.01 -0.11 0.05 0.04 -0.01 -0.00 0.01 -0.01 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 -0.00 0.00 -0.00 -0.11 -0.01 -0.09 -0.02 -0.14 0.13 -0.08 -0.09 0.34 0.02 0.07 0.01 -0.02 -0.02 -0.05 0.23 -0.42 -0.14 -0.03 0.07 0.30 -0.02 0.10 0.26 -0.19 -0.34 -0.11 0.07 0.17 0.31 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 0.02 0.03 -0.00 0.01 -0.07 -0.16 0.26 -0.01 0.10 -0.23 0.02 -0.05 -0.03 -0.01 0.00 0.02 -0.02 0.01 -0.00 -0.05 0.02 -0.03 -0.01 -0.06 0.01 -0.01 0.00 -0.07 0.07 0.14 0.07 0.06 0.02 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 -0.00 0.10 -0.09 0.03 0.00 0.08 -0.00 0.08 -0.07 0.03 -0.05 0.15 -0.00 -0.00 -0.01 -0.14 -0.02 -0.05 -0.02 -0.00 -0.00 -0.04 -0.12 -0.17 0.02 -0.22 -0.07 0.03 0.05 0.00 0.04 0.09 0.08 0.03 0.19 0.12 0.01 -0.08 -0.02 0.04 0.05 0.08 0.06 0.07 0.09 0.01 -0.07 -0.01 0.01 -0.04 0.02 -0.08 -0.27 -0.36 0.10 0.06 0.02 0.14 -0.38 -0.30 -0.03 0.10 0.05 -0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 0.04 -0.01 0.03 -0.05 0.02 -0.02 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.02 0.02 0.00 -0.00 -0.02 0.00 -0.01 -0.01 -0.02 0.06 0.00 -0.00 0.01 0.07 0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.07 -0.07 0.00 0.02 -0.00 0.01 -0.09 -0.07 -0.00 0.00 -0.01 -0.02 0.04 0.04 -0.02 -0.00 0.00 -0.01 -0.02 -0.03 0.00 -0.06 -0.02 0.01 0.01 0.00 0.06 -0.02 -0.00 0.07 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.01 0.02 0.02 0.02 0.02 0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.37 0.43 0.02 0.00 -0.01 0.02 0.49 0.60 -0.03 0.03 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.00 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.08 0.11 -0.05 -0.06 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.09 -0.06 -0.00 0.06 -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 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.11 -0.16 0.13 -0.05 -0.15 -0.02 -0.10 0.28 -0.00 0.00 0.01 0.01 0.01 0.02 0.04 0.29 0.03 -0.04 -0.22 -0.37 -0.25 -0.25 -0.33 -0.04 0.31 0.06 0.05 0.39 0.08 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.05 0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.06 -0.02 0.06 -0.08 0.00 -0.01 0.02 -0.03 0.03 -0.06 0.02 0.01 0.00 -0.04 -0.07 0.11 0.03 0.08 0.05 0.01 -0.08 -0.06 -0.00 -0.10 0.19 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.00 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.09 0.19 -0.06 -0.21 0.02 0.02 -0.04 -0.09 0.20 0.54 0.14 -0.16 -0.37 -0.45 -0.03 0.01 0.01 -0.08 -0.02 -0.01 -0.05 -0.05 -0.05 -0.03 -0.00 -0.02 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.04 -0.02 -0.03 0.00 -0.03 -0.01 0.05 0.18 0.06 -0.07 0.00 0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.05 0.00 0.01 0.01 -0.00 -0.12 -0.13 -0.00 -0.01 -0.01 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 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.00 0.64 0.74 -0.00 0.03 0.04 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 -0.01 0.02 0.00 0.04 0.03 -0.00 0.01 0.01 0.01 0.05 0.02 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.16 -0.08 -0.00 0.00 -0.00 -0.00 -0.03 -0.03 0.00 -0.01 -0.01 -0.00 0.04 0.01 -0.00 0.01 -0.00 -0.01 -0.09 -0.03 0.03 0.03 0.05 -0.00 -0.02 -0.00 0.01 0.01 0.02 0.02 0.02 0.02 0.00 -0.02 -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 0.81 0.47 -0.00 0.23 0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 0.02 -0.01 0.02 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.05 0.01 0.00 -0.00 0.00 0.01 -0.16 -0.08 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.22 -0.15 0.03 0.82 0.47 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.09 0.14 -0.19 -0.02 0.04 0.33 0.11 -0.20 0.01 0.02 -0.02 -0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.18 -0.11 0.26 0.00 0.00 -0.00 -0.29 0.12 -0.28 -0.00 -0.01 -0.03 0.01 0.03 -0.01 -0.00 0.00 0.01 0.06 -0.09 -0.02 -0.05 0.06 0.08 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.16 -0.33 0.28 -0.45 0.22 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.15 -0.12 0.01 -0.03 0.05 0.03 -0.03 -0.02 -0.00 -0.02 0.05 -0.02 0.01 -0.01 -0.18 0.04 -0.03 0.09 0.19 0.10 0.11 -0.00 0.06 0.06 0.06 -0.04 -0.07 -0.00 -0.02 -0.02 0.03 0.01 -0.01 -0.04 0.01 0.01 0.01 -0.00 0.02 0.00 -0.01 0.06 0.06 -0.05 0.04 -0.06 0.07 0.00 0.02 -0.01 -0.04 0.00 -0.00 -0.02 -0.00 0.00 -0.09 0.10 0.11 -0.33 0.04 0.42 -0.02 0.01 -0.43 0.04 -0.15 -0.04 0.17 0.06 0.07 0.12 0.06 0.05 -0.28 -0.09 -0.01 -0.11 -0.14 -0.18 -0.00 0.14 0.03 -0.02 0.08 -0.08 0.01 0.03 0.02 0.10 0.04 -0.03 0.08 -0.10 0.01 -0.03 -0.01 -0.02 0.01 0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.02 -0.00 -0.07 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.03 0.07 0.03 -0.13 -0.05 0.04 0.14 0.01 -0.01 0.02 -0.01 0.00 -0.00 0.03 0.07 0.03 -0.11 -0.07 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.16 0.03 -0.36 -0.07 -0.18 0.19 -0.07 -0.03 0.18 0.03 0.02 0.01 0.00 -0.03 -0.03 0.35 0.22 0.13 0.11 0.12 0.07 0.15 0.01 -0.10 0.20 0.08 0.05 -0.13 -0.41 -0.40 0.00 0.02 0.02 0.01 0.01 -0.00 0.01 -0.03 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.07 0.02 0.03 -0.02 -0.04 -0.02 -0.02 0.01 -0.01 0.02 -0.02 -0.01 -0.04 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.02 0.01 -0.08 -0.10 0.02 0.01 -0.03 0.01 0.04 0.11 0.00 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.03 0.07 0.06 -0.09 -0.00 -0.01 0.07 0.03 -0.05 -0.02 0.06 -0.04 -0.02 -0.05 -0.02 -0.02 0.06 0.01 -0.01 0.01 0.03 0.05 -0.01 -0.04 -0.01 0.01 0.01 0.04 0.01 0.47 0.55 0.03 0.08 0.05 0.03 -0.42 -0.44 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 -0.10 0.02 -0.04 0.09 -0.01 -0.03 0.03 0.02 0.01 0.02 -0.04 0.01 -0.01 0.01 0.21 0.02 -0.05 0.03 0.07 0.01 0.04 -0.11 0.02 -0.04 0.00 -0.01 0.11 0.02 0.04 -0.00 0.02 -0.02 -0.00 -0.03 0.02 -0.02 0.04 -0.03 -0.03 -0.08 -0.04 -0.07 -0.08 0.06 -0.04 0.13 -0.03 -0.01 -0.02 0.03 0.06 -0.01 0.00 0.03 0.01 -0.00 -0.16 -0.04 -0.04 -0.21 -0.21 0.23 0.00 -0.00 -0.24 -0.07 0.07 0.01 -0.12 0.07 0.05 0.22 0.05 0.05 -0.20 -0.05 0.01 -0.05 -0.10 -0.16 0.05 0.16 0.06 -0.02 0.03 -0.12 -0.00 0.28 0.40 -0.08 -0.04 0.11 -0.06 -0.14 -0.33 0.01 0.00 0.04 -0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 0.09 0.06 0.03 0.21 0.07 0.01 0.02 -0.01 0.00 -0.04 0.08 -0.00 0.01 -0.02 -0.06 0.07 0.04 -0.07 -0.11 -0.15 0.00 -0.24 0.03 -0.01 -0.07 -0.08 -0.04 -0.02 -0.03 0.01 0.02 -0.06 0.01 -0.02 0.05 0.01 -0.03 0.03 0.01 0.04 0.02 0.02 0.03 -0.02 0.02 -0.04 0.01 0.01 0.01 -0.03 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.30 -0.15 0.15 -0.19 -0.08 0.17 -0.05 -0.15 -0.21 -0.06 -0.15 -0.06 0.10 -0.09 -0.02 0.44 0.04 0.06 -0.20 -0.06 0.00 -0.03 -0.10 -0.19 0.10 0.25 0.10 -0.00 0.07 -0.14 -0.01 -0.11 -0.18 0.00 0.02 -0.05 0.02 0.04 0.10 0.02 0.03 -0.03 0.04 0.03 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.04 -0.04 0.00 0.06 0.02 0.02 0.05 -0.06 0.01 -0.16 0.28 0.01 0.04 -0.07 0.04 -0.08 0.07 0.02 0.09 0.08 -0.07 -0.06 -0.10 -0.06 0.04 -0.04 0.04 -0.02 0.01 0.08 0.07 0.09 -0.05 -0.07 -0.09 -0.00 0.03 -0.03 -0.01 -0.00 0.00 -0.01 -0.02 0.02 -0.02 0.03 -0.03 0.06 0.06 -0.12 0.02 -0.01 0.01 -0.08 0.00 -0.00 0.11 0.12 0.08 0.18 -0.17 -0.30 0.03 -0.05 0.27 -0.34 0.02 0.05 0.08 0.03 0.07 -0.06 0.11 0.06 0.26 0.15 0.07 -0.02 -0.03 0.02 -0.08 -0.22 -0.11 -0.04 -0.15 -0.02 0.01 -0.02 0.01 0.02 -0.04 0.03 -0.05 0.03 -0.02 0.15 0.10 -0.15 0.14 0.12 -0.24 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.05 0.01 -0.04 -0.09 -0.10 0.02 0.02 -0.02 -0.00 -0.10 0.17 0.01 0.03 -0.05 0.03 -0.03 0.03 0.02 -0.06 -0.07 0.08 0.13 0.12 -0.05 -0.02 0.06 0.04 0.00 0.00 -0.13 -0.11 -0.10 0.06 0.11 0.10 -0.01 0.03 -0.03 -0.02 -0.03 0.02 -0.02 -0.03 0.03 -0.01 0.03 -0.03 0.06 0.07 -0.12 0.03 -0.00 0.00 -0.06 -0.01 0.01 0.02 -0.07 -0.12 -0.23 -0.02 0.38 -0.02 0.13 -0.25 -0.09 0.17 0.07 -0.10 -0.07 -0.07 -0.11 -0.18 -0.11 -0.32 -0.19 -0.12 0.05 0.09 0.05 0.08 0.21 0.12 0.05 0.16 0.06 0.00 -0.04 0.04 0.00 -0.04 0.04 0.02 0.04 -0.04 0.15 0.09 -0.16 0.07 0.08 -0.13 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.03 0.00 -0.00 -0.04 -0.03 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.02 -0.03 -0.10 -0.12 0.01 0.06 0.09 0.02 0.00 -0.01 0.03 0.01 0.02 -0.02 0.07 0.15 0.08 0.03 -0.13 -0.07 -0.02 0.10 -0.09 -0.05 -0.07 0.06 -0.01 -0.05 0.04 0.02 0.03 -0.03 0.01 0.01 -0.02 0.07 -0.00 0.00 -0.01 -0.01 0.01 -0.39 -0.21 0.21 -0.03 0.30 0.07 -0.00 0.07 -0.16 0.11 0.01 -0.00 -0.06 -0.02 -0.04 0.23 0.07 0.11 0.01 0.13 0.13 -0.25 -0.27 -0.19 -0.19 -0.08 -0.12 0.03 0.20 0.10 0.01 -0.12 0.10 0.10 -0.11 0.09 0.17 0.08 -0.07 0.01 0.02 -0.03 -0.02 -0.01 0.02 0.01 -0.02 0.02 -0.01 0.00 -0.00 0.02 -0.01 -0.00 0.04 0.02 0.07 0.02 -0.02 0.00 -0.00 0.02 -0.02 -0.01 -0.00 0.00 -0.15 0.09 0.02 0.04 0.07 -0.01 -0.05 -0.09 -0.03 0.03 -0.03 -0.02 -0.01 0.01 -0.05 -0.02 -0.10 -0.05 -0.04 0.08 0.04 -0.04 0.20 -0.17 -0.08 -0.12 0.12 -0.01 -0.07 0.06 0.04 0.05 -0.05 -0.01 0.00 0.00 0.12 -0.01 0.01 -0.00 -0.00 0.01 0.28 0.17 -0.08 0.09 -0.01 -0.15 -0.03 -0.15 0.15 0.13 -0.12 -0.06 0.08 -0.06 -0.04 -0.12 -0.03 -0.06 0.09 -0.06 -0.09 0.20 0.21 0.15 0.15 0.03 0.08 -0.04 -0.19 -0.09 0.06 -0.26 0.14 0.23 -0.20 0.16 0.29 0.14 -0.10 -0.05 -0.01 0.02 -0.03 -0.02 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.06 -0.06 -0.02 0.04 -0.08 -0.04 0.02 -0.06 0.02 0.02 -0.03 -0.01 -0.02 0.04 -0.04 -0.18 0.22 0.02 -0.03 -0.03 0.01 0.02 0.02 0.05 0.10 -0.11 0.02 -0.03 0.02 -0.04 0.02 0.02 0.03 -0.00 -0.01 -0.01 0.06 -0.05 0.00 0.00 0.00 0.01 -0.02 0.01 -0.03 0.04 -0.03 -0.05 -0.08 0.14 -0.01 -0.02 0.01 0.04 0.02 -0.04 0.01 0.00 0.13 -0.12 -0.35 0.16 0.02 0.09 -0.04 -0.38 -0.14 0.03 0.49 0.06 0.19 -0.09 -0.03 -0.00 -0.11 -0.02 -0.02 -0.08 -0.05 -0.01 -0.08 -0.02 -0.03 0.03 0.12 0.08 0.09 -0.05 0.04 0.15 -0.09 0.08 -0.07 0.03 -0.02 -0.13 -0.11 0.17 0.05 0.01 -0.05 0.01 -0.01 0.00 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.05 -0.00 0.02 0.02 -0.00 -0.03 0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.02 0.02 -0.02 -0.03 0.01 0.04 0.02 -0.00 -0.02 -0.06 0.03 -0.03 -0.11 -0.03 0.03 0.00 0.09 -0.08 0.04 -0.11 0.10 -0.00 -0.01 0.02 0.28 0.00 -0.00 0.00 0.01 -0.02 0.05 -0.01 -0.14 -0.04 -0.10 0.05 0.00 -0.01 -0.02 -0.05 0.02 0.01 0.03 -0.00 0.01 -0.13 0.02 0.01 -0.01 0.00 -0.02 -0.06 -0.02 0.02 -0.08 -0.07 -0.05 0.03 0.07 0.09 -0.48 0.17 -0.14 -0.42 0.35 -0.29 -0.18 -0.20 0.17 0.03 -0.00 0.01 0.02 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.02 -0.02 0.03 0.01 -0.06 -0.01 -0.05 -0.01 0.10 -0.03 0.06 -0.03 0.01 0.02 0.01 -0.00 0.00 0.01 0.07 -0.03 -0.12 -0.06 0.01 0.07 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.02 -0.02 -0.00 -0.02 0.01 0.01 -0.02 0.03 0.05 -0.00 0.00 -0.01 0.02 -0.04 -0.20 0.01 0.50 0.12 0.16 -0.16 0.01 0.07 0.07 -0.05 0.04 0.03 0.04 0.01 0.01 0.42 -0.08 -0.04 -0.02 -0.01 0.08 0.16 0.05 -0.10 0.25 0.25 0.17 -0.08 -0.19 -0.28 -0.05 0.03 0.00 -0.05 0.05 -0.04 -0.08 -0.05 0.04 0.15 -0.00 -0.01 0.06 0.07 -0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.03 0.01 -0.01 0.03 -0.00 0.00 -0.10 -0.07 0.13 -0.01 0.05 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.02 -0.02 0.02 -0.00 0.01 -0.01 -0.01 0.00 0.03 0.01 -0.00 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 0.06 -0.03 0.06 -0.03 0.00 -0.00 -0.05 0.09 -0.16 0.05 -0.00 -0.16 -0.02 0.02 0.03 -0.01 -0.04 -0.03 0.08 0.03 0.00 0.00 -0.05 -0.05 -0.11 0.03 0.01 0.02 0.01 -0.02 -0.04 -0.01 0.03 -0.06 -0.06 -0.04 0.02 0.04 0.07 0.02 -0.02 0.01 0.03 -0.03 0.03 0.08 0.03 -0.03 0.67 0.06 -0.10 0.24 0.27 -0.48 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.04 0.02 0.04 -0.01 0.01 0.01 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.08 0.03 -0.03 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.07 -0.06 0.05 -0.06 0.01 -0.00 -0.06 -0.05 0.05 0.06 0.01 -0.01 -0.01 -0.01 0.02 -0.03 0.02 -0.02 0.01 -0.00 0.00 -0.01 0.02 0.06 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.05 0.01 0.01 0.14 -0.08 -0.04 0.02 0.00 -0.00 0.02 -0.00 -0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.01 -0.02 -0.01 -0.55 0.27 -0.24 -0.21 0.02 -0.01 0.61 0.19 -0.16 -0.07 -0.02 0.04 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.05 -0.01 0.04 0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.02 -0.03 -0.04 0.17 -0.06 0.03 -0.12 0.01 -0.03 -0.01 0.01 0.01 -0.02 0.01 -0.00 -0.09 0.11 -0.06 0.04 -0.05 0.05 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.16 -0.08 -0.04 0.17 -0.28 -0.24 0.08 0.31 0.26 0.07 -0.05 -0.02 -0.09 0.06 0.02 0.05 -0.21 -0.06 -0.48 0.01 0.15 -0.15 -0.20 -0.20 -0.07 0.20 0.05 0.02 0.20 -0.05 -0.06 0.03 -0.01 0.04 -0.02 0.02 0.14 0.04 -0.03 0.06 0.02 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.01 -0.01 -0.06 -0.04 -0.03 0.04 -0.08 -0.00 -0.02 0.04 0.03 -0.00 0.01 -0.03 0.26 0.10 0.05 -0.03 0.03 -0.03 0.02 -0.02 0.03 -0.08 -0.01 0.11 -0.03 -0.03 -0.02 0.04 -0.02 0.01 -0.02 0.02 0.01 -0.01 0.02 0.06 -0.01 0.02 -0.04 0.00 0.00 -0.06 0.01 -0.01 -0.04 -0.03 0.05 0.00 0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.07 -0.02 0.12 0.16 -0.16 -0.04 -0.08 0.08 -0.07 0.11 0.03 0.37 -0.33 -0.18 -0.01 -0.10 -0.04 -0.11 0.04 0.08 -0.05 -0.08 -0.09 -0.01 0.09 0.03 0.00 0.06 -0.03 0.21 -0.13 0.04 -0.21 0.09 -0.08 -0.45 -0.11 0.09 -0.22 -0.05 0.10 0.08 0.03 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 0.06 -0.07 0.11 -0.00 0.03 -0.05 -0.05 0.00 -0.00 -0.15 -0.00 0.08 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.04 0.03 -0.04 0.21 -0.05 0.02 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.04 -0.01 0.01 0.05 0.00 0.00 -0.08 -0.01 0.01 -0.07 0.03 -0.03 0.05 0.04 -0.07 0.02 0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.06 0.20 -0.05 -0.20 0.04 0.03 0.10 -0.00 0.27 -0.33 -0.15 -0.24 0.21 0.15 0.03 0.04 0.02 0.02 -0.02 -0.03 0.01 0.03 0.03 -0.00 -0.03 -0.01 0.00 -0.02 0.01 -0.08 0.07 -0.07 -0.31 0.12 -0.10 -0.42 -0.08 0.06 0.25 0.07 -0.13 -0.10 -0.03 0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 -0.03 -0.03 -0.03 -0.06 0.19 -0.04 0.09 -0.07 0.03 -0.05 -0.01 -0.06 0.10 0.15 0.14 0.21 -0.01 -0.01 0.01 -0.01 0.04 -0.03 -0.11 -0.05 -0.08 -0.12 -0.01 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.03 -0.00 0.01 -0.03 0.02 -0.00 0.05 0.01 -0.01 0.04 -0.02 0.01 0.02 0.06 -0.09 -0.01 -0.00 0.00 -0.02 0.02 -0.04 -0.13 -0.03 0.23 -0.01 -0.26 -0.01 0.00 0.04 0.00 -0.03 -0.11 -0.11 -0.20 0.13 0.18 0.00 -0.00 -0.00 0.04 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.03 -0.04 0.19 -0.07 0.06 0.25 0.05 -0.04 -0.49 -0.02 0.05 0.21 0.16 -0.30 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.02 -0.02 -0.02 -0.03 -0.09 -0.00 0.03 0.07 -0.00 0.00 -0.05 0.05 -0.09 0.09 0.09 0.12 -0.00 -0.01 0.00 -0.01 0.02 -0.02 0.05 -0.03 -0.05 -0.07 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.03 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.02 0.03 -0.01 -0.00 0.00 -0.02 -0.02 0.03 -0.07 -0.01 0.13 0.00 -0.13 -0.01 -0.01 0.00 0.01 0.11 -0.10 -0.06 0.01 0.04 0.06 -0.00 -0.01 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.13 -0.05 0.04 0.14 0.03 -0.02 0.67 0.09 -0.15 -0.36 -0.21 0.39 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.04 -0.03 0.02 -0.03 -0.01 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.04 -0.04 -0.03 0.00 -0.01 -0.04 0.02 -0.03 0.02 -0.01 0.02 -0.00 0.01 -0.02 0.02 -0.05 0.03 -0.01 0.04 -0.04 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.24 -0.07 0.09 -0.07 -0.55 0.05 0.18 0.60 -0.09 0.05 0.03 0.01 0.05 -0.07 -0.07 0.17 0.20 0.11 -0.04 -0.12 -0.13 0.04 0.10 0.11 -0.01 -0.15 -0.06 0.01 -0.07 0.05 0.07 -0.05 0.04 -0.03 0.01 -0.01 -0.01 -0.01 0.01 -0.04 -0.01 0.02 0.06 0.03 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.07 -0.00 0.01 -0.11 0.00 -0.00 0.03 0.03 -0.05 -0.00 0.02 0.01 0.02 -0.01 -0.02 -0.01 -0.00 0.01 0.04 -0.01 0.00 0.03 -0.05 0.04 -0.01 -0.00 0.01 0.00 0.01 -0.02 -0.10 -0.01 0.01 0.04 0.00 -0.00 0.04 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.02 0.04 -0.03 0.09 -0.03 0.05 0.05 0.04 0.15 0.03 0.11 -0.03 -0.03 -0.07 0.04 0.18 -0.08 -0.04 -0.06 0.04 0.02 0.10 0.08 0.05 -0.12 -0.07 -0.05 -0.01 0.03 0.05 -0.02 -0.05 -0.03 0.01 -0.01 0.05 -0.38 0.24 -0.20 0.45 -0.23 0.19 -0.16 -0.04 0.03 0.10 0.01 -0.02 0.38 0.14 -0.24 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.07 -0.02 -0.04 -0.02 -0.00 0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.04 -0.01 0.04 0.01 0.04 -0.06 0.04 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.01 0.00 -0.01 0.10 0.08 0.39 0.09 0.30 -0.09 -0.06 -0.16 0.11 -0.04 0.03 0.01 -0.02 0.02 0.02 0.34 0.28 0.18 -0.39 -0.23 -0.18 -0.02 0.11 0.18 -0.06 -0.18 -0.11 0.03 -0.04 0.15 0.13 -0.08 0.07 -0.16 0.08 -0.07 0.06 0.02 -0.01 -0.01 -0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.07 0.01 -0.03 0.14 -0.01 0.01 -0.02 -0.04 0.07 -0.02 0.02 -0.03 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.00 0.00 0.04 -0.02 0.02 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.11 -0.02 0.02 0.05 -0.01 0.01 0.04 -0.01 0.01 -0.03 0.00 -0.00 -0.02 0.01 -0.01 0.02 0.06 -0.05 -0.10 0.04 -0.07 -0.02 -0.02 -0.00 0.02 0.05 -0.03 0.02 0.07 -0.00 -0.17 0.11 0.05 0.07 -0.08 -0.05 0.09 0.08 0.05 -0.09 -0.06 -0.05 0.00 0.03 0.05 -0.01 -0.05 -0.03 0.00 -0.02 0.04 -0.35 0.22 -0.18 0.41 -0.22 0.18 -0.18 -0.05 0.04 -0.17 -0.02 0.03 -0.45 -0.16 0.28 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 -0.03 0.01 -0.01 -0.02 0.02 -0.03 0.01 -0.07 0.02 -0.01 0.01 -0.04 0.01 0.01 0.00 -0.00 0.02 -0.01 0.04 0.31 -0.26 -0.03 0.01 -0.01 0.01 -0.02 0.01 -0.16 -0.11 0.09 0.14 -0.13 0.11 0.16 -0.13 0.11 -0.20 -0.10 0.08 0.03 -0.01 0.01 0.01 0.19 -0.17 0.02 -0.01 0.02 0.22 0.18 0.30 -0.04 -0.06 0.05 -0.03 -0.11 0.04 -0.07 -0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.01 0.14 0.10 0.06 -0.03 -0.04 -0.03 -0.03 0.05 0.01 0.01 0.05 -0.01 0.26 -0.21 0.18 -0.28 0.11 -0.09 0.20 0.03 -0.02 0.08 0.00 -0.00 0.09 0.03 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.01 0.01 -0.01 0.00 -0.03 0.02 -0.03 0.02 -0.01 0.01 0.03 -0.01 0.02 0.01 0.02 -0.02 -0.04 0.01 -0.08 -0.00 -0.00 0.03 0.02 -0.02 0.01 -0.01 -0.02 0.02 -0.08 -0.00 -0.02 0.04 -0.03 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 -0.03 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.02 0.44 0.36 0.48 -0.03 -0.07 0.06 0.04 0.17 -0.05 0.07 0.01 -0.01 -0.10 0.04 0.00 0.10 0.00 0.03 0.42 0.27 0.17 -0.07 -0.08 -0.01 -0.08 0.12 0.00 0.04 0.15 0.02 -0.01 0.01 -0.00 0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.08 -0.00 0.00 -0.04 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.13 0.02 -0.04 0.02 -0.03 0.05 0.16 -0.06 0.11 -0.01 -0.02 0.04 0.03 -0.01 -0.02 0.01 0.03 -0.02 0.07 -0.01 0.01 0.00 0.02 -0.01 0.06 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.14 0.05 -0.08 -0.00 0.01 -0.00 0.02 0.05 -0.09 -0.19 -0.09 0.08 -0.05 -0.11 0.05 -0.07 -0.26 0.11 0.49 -0.25 -0.13 -0.35 0.21 0.07 -0.25 -0.14 -0.08 -0.17 -0.11 -0.09 0.03 0.01 -0.06 0.04 -0.05 0.02 -0.03 -0.08 -0.06 0.03 -0.02 0.01 -0.05 0.03 -0.03 0.06 0.02 -0.01 -0.13 0.06 -0.11 -0.15 -0.05 0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.01 0.04 -0.01 0.02 0.00 -0.01 0.05 -0.04 -0.02 0.13 0.02 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.09 -0.04 -0.06 0.03 -0.01 -0.03 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.04 0.02 -0.03 0.00 0.00 -0.00 0.02 0.01 -0.03 0.17 -0.07 -0.54 0.05 0.04 -0.06 0.01 -0.02 -0.09 0.10 -0.08 -0.04 -0.02 0.04 0.03 0.59 0.31 0.18 0.12 0.11 0.14 -0.02 0.03 0.14 -0.05 0.07 -0.03 0.04 0.12 0.12 0.01 -0.00 -0.00 -0.04 0.03 -0.02 0.05 0.02 -0.02 0.04 0.03 -0.06 -0.04 -0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.01 -0.02 0.03 -0.03 -0.00 0.01 0.03 -0.01 0.02 -0.00 -0.01 0.04 -0.01 0.03 -0.01 -0.04 -0.11 0.08 0.02 -0.01 -0.03 0.00 -0.00 -0.00 0.04 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.04 0.02 -0.03 0.00 -0.01 0.00 0.04 0.01 -0.03 0.03 0.04 -0.09 0.19 0.49 -0.16 0.17 0.64 -0.28 -0.09 0.09 0.02 0.01 0.06 0.09 -0.17 -0.09 -0.06 -0.05 -0.04 -0.04 0.06 0.03 0.02 0.09 0.05 0.03 -0.02 0.02 0.04 0.01 0.00 -0.01 -0.05 0.04 -0.03 0.07 0.03 -0.02 0.09 0.04 -0.07 -0.04 -0.03 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.05 -0.07 0.10 -0.11 -0.01 0.02 0.06 -0.02 0.03 0.01 -0.00 -0.05 0.01 0.00 -0.02 0.00 0.03 -0.01 -0.04 0.05 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 0.05 -0.01 0.01 -0.03 -0.01 0.01 -0.05 -0.00 0.00 0.05 -0.00 0.00 -0.12 0.04 -0.06 0.00 0.03 -0.03 0.11 0.04 -0.08 -0.06 -0.00 0.12 -0.05 -0.11 0.05 -0.03 -0.13 0.09 -0.27 0.11 0.07 0.55 -0.27 -0.11 -0.01 -0.01 0.00 0.07 0.03 0.01 -0.05 -0.03 -0.03 -0.05 -0.03 -0.01 0.01 -0.03 -0.04 -0.01 -0.03 0.03 0.11 -0.10 0.08 -0.18 -0.08 0.07 0.38 0.12 -0.21 -0.14 -0.11 0.20 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.02 -0.00 -0.07 -0.04 0.03 0.02 0.02 -0.03 0.08 -0.09 -0.05 -0.00 0.02 -0.02 0.04 0.03 0.00 -0.01 0.00 0.00 0.04 -0.01 0.01 -0.02 -0.01 0.01 -0.04 -0.01 0.01 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.02 0.00 -0.01 0.33 0.12 -0.08 -0.06 -0.15 0.06 -0.00 -0.05 -0.01 -0.33 0.51 0.11 -0.28 0.30 0.36 0.02 -0.02 -0.01 -0.24 -0.10 -0.05 0.06 0.02 -0.04 0.02 -0.06 -0.00 -0.02 -0.00 -0.03 -0.01 -0.03 0.02 0.07 -0.07 0.06 -0.16 -0.07 0.06 0.02 0.01 -0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.00 0.01 -0.10 -0.05 0.03 0.02 -0.00 -0.00 -0.06 0.06 0.03 -0.01 0.01 -0.01 0.07 0.06 0.01 -0.04 -0.02 -0.01 0.02 -0.01 0.01 -0.02 -0.00 0.00 -0.02 0.00 -0.00 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 0.01 0.56 0.23 -0.07 -0.03 -0.07 0.04 0.02 0.06 -0.11 0.24 -0.35 -0.08 0.19 -0.20 -0.24 -0.03 -0.06 -0.04 -0.38 -0.16 -0.08 0.16 0.07 0.01 0.11 0.01 0.02 -0.03 0.09 0.02 0.02 -0.03 0.02 0.06 -0.05 0.04 -0.07 -0.04 0.03 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.02 0.02 -0.02 0.03 0.00 -0.01 -0.01 0.00 -0.00 0.02 -0.04 0.04 0.06 0.04 -0.01 -0.02 -0.03 0.02 0.01 0.01 0.01 -0.03 0.07 -0.06 -0.03 -0.03 0.00 -0.01 -0.04 -0.03 0.13 -0.03 0.03 -0.09 -0.03 0.03 -0.12 -0.02 0.02 0.12 -0.02 0.02 0.03 -0.00 0.01 -0.00 0.11 -0.09 -0.03 -0.01 0.02 -0.31 -0.13 -0.01 0.09 0.15 -0.08 0.01 0.09 -0.03 0.15 -0.17 -0.04 -0.15 0.07 -0.02 -0.02 0.02 0.01 0.17 0.07 0.04 0.10 0.08 0.19 0.11 0.23 0.04 0.00 0.18 0.16 0.01 -0.10 0.09 0.23 -0.23 0.20 -0.42 -0.21 0.18 -0.11 -0.03 0.05 0.04 0.04 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.02 -0.00 -0.02 0.00 0.02 -0.01 0.00 -0.01 -0.00 0.01 -0.02 0.02 0.01 0.01 0.01 -0.06 -0.10 -0.07 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.03 0.02 0.01 0.00 -0.01 -0.08 -0.03 0.08 -0.04 -0.13 0.04 -0.04 -0.12 0.06 -0.09 0.11 0.03 0.03 -0.00 0.03 -0.06 -0.02 -0.01 -0.02 -0.01 -0.01 0.36 0.22 0.36 0.28 0.43 0.09 -0.02 0.44 0.29 -0.01 0.03 -0.02 -0.05 0.05 -0.05 0.09 0.05 -0.04 0.04 0.01 -0.02 -0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.05 0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 -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 -0.03 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.62 0.40 -0.22 0.33 0.07 0.51 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 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.07 -0.01 0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.02 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.04 -0.03 0.04 0.02 0.02 0.01 0.05 0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.20 0.45 0.00 -0.13 0.08 0.49 0.29 -0.00 -0.39 0.19 -0.37 0.01 -0.01 0.27 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.20 0.08 -0.14 -0.12 -0.03 0.06 -0.05 0.02 -0.03 -0.01 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.05 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 0.02 -0.02 0.02 -0.02 0.02 0.02 -0.02 0.02 0.02 0.01 -0.01 -0.09 -0.07 0.12 -0.03 0.01 -0.01 0.12 0.03 -0.06 0.01 0.00 -0.01 0.04 -0.02 -0.03 -0.02 -0.01 -0.06 -0.00 -0.31 0.03 -0.62 0.12 -0.20 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.15 -0.04 0.04 0.10 0.08 0.03 0.02 -0.14 0.12 -0.11 0.06 -0.05 -0.12 0.05 -0.04 -0.11 -0.02 0.02 0.25 -0.04 0.04 -0.17 -0.15 0.26 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -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 0.01 -0.02 -0.01 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 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.04 0.02 0.01 0.04 -0.08 -0.02 -0.04 -0.04 -0.07 -0.01 0.03 -0.00 0.06 -0.01 0.02 -0.04 0.03 -0.03 -0.01 0.05 0.10 -0.39 -0.16 -0.09 0.54 0.07 0.11 0.05 -0.37 0.57 0.02 -0.01 0.01 0.02 -0.01 0.01 0.02 0.00 -0.00 -0.02 0.00 -0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.02 -0.03 -0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.15 0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.09 0.08 -0.10 0.08 -0.07 -0.11 0.10 -0.09 -0.07 -0.06 0.05 -0.02 -0.01 0.03 0.12 -0.03 0.03 0.03 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.05 0.00 -0.13 0.04 -0.02 -0.02 0.02 -0.00 -0.02 -0.00 0.02 -0.01 0.01 0.04 -0.05 0.03 -0.01 -0.00 -0.01 -0.04 0.45 -0.23 0.19 0.49 -0.23 0.19 0.43 0.09 -0.07 0.05 -0.01 0.01 -0.04 -0.03 0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -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 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 -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 0.02 0.01 0.02 -0.05 0.02 0.04 0.02 0.03 0.04 0.00 0.01 -0.00 0.02 -0.01 0.00 -0.28 0.38 -0.05 -0.23 0.01 0.44 -0.25 0.02 0.40 -0.27 0.37 -0.02 0.01 -0.23 -0.16 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.03 -0.08 -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 0.02 -0.00 -0.03 -0.51 0.31 0.33 0.29 0.21 0.61 0.01 -0.02 -0.00 -0.01 0.00 -0.01 0.05 -0.06 0.00 0.02 0.00 -0.05 -0.05 -0.02 -0.00 0.09 0.03 0.02 0.01 -0.04 0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.00 0.01 -0.09 -0.04 0.07 -0.17 -0.02 0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.28 0.02 -0.05 -0.00 0.00 -0.00 0.21 0.08 -0.14 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.18 0.04 -0.05 0.14 -0.03 0.07 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.56 -0.10 0.19 -0.34 -0.24 0.45 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.03 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.27 0.23 0.00 0.00 0.00 0.00 -0.00 -0.00 0.18 0.14 -0.12 -0.03 0.17 -0.15 -0.00 -0.16 0.14 -0.24 -0.21 0.18 0.00 0.00 -0.00 0.11 0.32 -0.27 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.35 -0.02 0.02 -0.19 -0.08 0.07 0.47 -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 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.22 0.06 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.27 0.01 -0.01 0.34 -0.13 0.11 -0.28 0.12 -0.11 -0.30 0.00 -0.00 0.00 0.00 -0.00 0.14 -0.07 0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.33 0.26 -0.22 0.30 -0.21 0.18 0.24 0.19 -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 -0.01 -0.04 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.23 0.57 -0.19 -0.13 -0.09 0.56 0.48 0.00 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 0.04 -0.04 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.08 0.02 0.02 0.00 0.02 -0.09 0.04 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.16 -0.11 0.63 -0.27 0.64 -0.21 0.02 -0.05 0.02 0.01 0.01 -0.05 0.08 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.05 0.03 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.10 0.23 -0.04 -0.19 -0.02 -0.20 0.82 -0.33 -0.22 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.13 -0.02 0.04 -0.02 0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.05 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.25 0.55 -0.12 0.06 0.00 0.07 -0.19 0.08 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.07 0.49 0.16 -0.37 0.11 -0.09 0.21 -0.06 0.06 0.03 -0.24 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.05 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.03 -0.01 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 -0.29 0.63 -0.13 0.04 0.00 0.05 -0.13 0.05 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 0.04 -0.27 -0.12 0.28 -0.08 0.13 -0.32 0.10 -0.09 -0.05 0.38 0.06 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 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.04 0.02 -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 -0.09 0.19 -0.04 0.03 0.00 0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.10 0.06 -0.40 -0.16 0.38 -0.11 -0.20 0.51 -0.16 0.12 0.06 -0.47 -0.15 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.08 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 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 -0.13 0.01 -0.02 0.01 0.07 -0.21 0.08 0.08 0.06 -0.42 0.85 0.02 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.26 -0.03 0.79 0.20 0.45 -0.25 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -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 -0.07 0.00 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.01 0.61 0.07 0.74 0.24 -0.10 -0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.06 0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.17 0.01 -0.52 0.31 0.68 -0.37 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.02 0.00 0.00 -0.00 0.03 -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 -0.27 -0.28 0.24 -0.01 -0.01 0.01 -0.34 0.62 -0.53 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.05 -0.05 0.04 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 0.12 0.12 -0.10 0.58 0.59 -0.51 -0.05 0.08 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.05 0.04 0.01 0.01 -0.01 0.02 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.52 0.53 -0.45 -0.14 -0.14 0.12 -0.17 0.31 -0.26 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 0.03 -0.05 -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 0.01 -0.01 0.02 0.77 -0.32 0.55 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.04 -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 0.01 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 0.30 -0.47 0.83 -0.02 0.01 -0.01 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 327.05413 0.99985 0.0166 0.00559 -0.01684 0.99878 0.04646 -0.00481 -0.04654 0.9989 asymmetric 1 0.02356 0.00721 0.00648 0.49096 0.15020 0.13506 731143.7 40.41 56.84 71.00 83.40 117.93 132.92 163.57 195.35 213.19 242.70 247.04 276.03 320.56 343.90 370.88 410.93 431.61 452.70 541.26 561.43 575.57 601.75 628.78 663.36 730.33 792.39 828.70 925.33 964.19 977.47 992.04 1023.96 1066.35 1075.07 1138.40 1158.49 1183.12 1211.05 1237.40 1270.65 1274.21 1281.32 1304.38 1307.54 1379.76 1391.45 1413.90 1425.97 1450.21 1470.46 1485.04 1536.80 1542.51 1550.69 1604.85 1613.58 1620.02 1671.34 1687.33 1726.92 1740.39 1770.56 1787.16 1808.05 1846.86 1849.67 1851.72 1880.66 1899.00 1924.04 1953.24 1981.27 2004.61 2016.60 2020.96 2023.89 2030.32 2106.83 2121.90 2134.72 2138.20 2143.75 2148.98 2169.06 2213.05 2289.01 2327.33 4347.66 4363.12 4376.76 4402.28 4419.40 4442.81 4447.81 4479.41 4518.35 4567.54 4609.85 4626.98 4630.93 4689.97 4711.69 0.278478 0.297301 0.298245 0.229667 -1777.659723 -1777.640900 -1777.639956 -1777.708534 186.559 71.207 144.335 0.000 0.000 0.000 0.889 2.981 43.250 0.889 2.981 34.733 184.782 65.245 66.352 1 0.593 1.984 5.960 2 0.594 1.981 5.284 3 0.595 1.978 4.843 4 0.596 1.974 4.525 5 0.600 1.961 3.843 6 0.602 1.955 3.609 7 0.607 1.938 3.205 8 0.614 1.918 2.863 9 0.618 1.905 2.696 10 0.625 1.881 2.450 11 0.626 1.877 2.417 12 0.634 1.851 2.210 13 0.648 1.806 1.936 14 0.657 1.781 1.810 15 0.667 1.750 1.677 16 0.683 1.700 1.500 17 0.693 1.674 1.417 18 0.702 1.646 1.338 19 0.747 1.521 1.054 20 0.758 1.491 0.999 21 0.766 1.470 0.962 22 0.781 1.431 0.898 23 0.797 1.389 0.836 24 0.819 1.336 0.763 25 0.863 1.233 0.639 26 0.906 1.138 0.543 27 0.932 1.083 0.493 0.282776e+23 22.451443 51.696359 0.139868e+08 7.145717 16.453622 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.869646e+07 6.939343 15.978427 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.938201 4.137E-9 4.172E-6 0.2784779 0.2973011 -1777.6408999 -1777.6399557 -1777.708534 3.7904329,-7.8043517,4.0139188,13.7028923,0.9530448,-1.5196288 C01 [X(C14H15Cl2N3O2)] -0.0123366 -1.3532545 -1.6946742 -0.0821831 0.0369122 0.0236984 0.0529794 -0.2093287 -0.2472649 0.06607 -0.2526215 -1.0464723 -0.7127434 0.5196012 0.1760272 0.5276095 -0.5341462 -0.1682452 0.1604449 -0.1495626 -0.2010795 -1.7514584 -0.07796 -0.2964182 -0.1764475 -0.7639788 -0.0054301 -0.2564629 0.078716 -0.8625492 -1.3450404 -0.2166437 0.0676938 -0.246806 -0.9458037 0.0851662 0.0722745 -0.0315599 -0.8664437 -0.6185784 0.4335498 -0.0200075 0.347892 -0.5675722 -0.0646982 0.1103851 -0.1338159 0.008054 -0.2397569 -0.0301216 -0.1334893 0.0674197 -0.3705014 0.1527608 -0.3474697 0.416433 -0.4982405 -0.7329248 0.3410974 0.1121963 0.2394115 -0.6982309 0.0140871 0.1283559 -0.1005463 -0.764478 1.7842786 -0.1369452 0.0427482 -0.1549741 1.112686 -0.12276 0.1064951 -0.1166329 1.1399477 1.158086 0.1140052 0.0891666 0.2250446 0.4377903 0.1527393 -0.104264 0.0139349 0.3753253 0.6011155 0.1805405 0.0678495 0.2217296 0.6068314 0.0763013 0.2309837 0.202817 0.3145651 0.3742116 -0.3053635 -0.0653264 -0.3228058 0.5007151 0.0753587 -0.0737254 0.0833428 0.1674126 -0.2732087 -0.0192457 -0.0104041 0.1226415 -0.2695853 -0.0762114 -0.0538422 -0.0271266 -0.3996816 -0.0015024 0.0304613 -0.0046158 0.0839412 0.0732741 -0.0095196 -0.0023165 -0.0043423 0.1550403 -0.0055093 0.0036083 0.0024044 0.0206485 0.0873346 0.0203212 0.0024605 0.0109572 0.1480194 0.1781123 -0.185869 -0.1436831 -0.1313345 0.1879354 0.4196529 0.051917 0.3115838 1.4230598 -0.0611055 -0.0671724 -0.0041909 -0.0667051 -0.0528194 0.0374938 -0.0851784 0.0957838 0.0494828 -0.3052219 0.1847677 0.1843389 0.175176 -0.2891845 -0.2121215 0.1314178 -0.1775279 -0.3988104 -0.3354436 0.148147 -0.0220497 0.1594997 -0.2493287 0.0417978 0.0234236 -0.0010866 -0.0692646 0.5937462 -0.4961256 0.0186547 -0.4145427 0.5940842 -0.0087942 0.0774044 -0.1321361 0.1711708 0.9411934 -0.7926395 -0.184801 -0.8021097 0.6596798 0.2212716 -0.2265119 0.2577468 0.3633584 0.1724631 -0.1019015 -0.0097049 -0.1453908 0.1141294 -0.1806453 -0.0241855 -0.1142866 0.7029771 -0.0172157 -0.011108 -0.0155188 -0.0372291 -0.0607012 -0.1290929 -0.0600324 -0.1358816 -0.0724393 -0.0408509 -0.0492177 0.0982484 -0.0172274 0.0818983 -0.0265019 0.1052237 0.0197397 0.0332774 -0.0182778 0.1193336 -0.0136153 0.0358903 -0.1864653 -0.0142653 -0.0579498 -0.0348864 0.0480336 0.0393034 0.0718741 0.0538846 -0.0030969 0.0149095 0.030525 0.0984714 0.0185835 0.0369088 0.0478716 0.0610933 -0.0127274 0.0099651 0.0849836 -0.0209659 -0.0826588 -0.0407639 0.0272953 0.0104478 -0.0199167 0.0184541 0.0034634 -0.0404157 0.1379059 0.0286335 0.1604549 -0.088715 0.0189997 -0.0294916 -0.0376373 -0.0105074 -0.0235754 -0.1113339 -0.0257487 -0.1491535 -0.0913193 0.0438209 -0.0274034 -0.0013838 -0.0668009 -0.015292 -0.1375328 -0.0468331 -0.1544542 -0.1163241 0.0557464 -0.0277202 -0.0053106 -0.0609673 -0.0232031 0.1305893 0.034814 0.1523714 -0.0963615 -0.1424602 0.1120028 -0.004351 0.1352659 -0.0397995 -0.0074873 0.0009007 -0.0055799 0.1025012 0.1464797 0.0258934 -0.048362 0.0204868 0.156698 0.0092662 -0.0652663 0.0142488 0.0481241 0.1182278 0.0537397 -0.0391624 0.0597217 0.1589071 0.0128605 -0.0372104 0.0072507 0.0902329 0.1367666 0.0519103 0.0348403 0.0503134 0.1476855 -0.0613361 0.0250422 -0.0552408 0.0203535 0.1521412 0.0427058 0.0233125 0.0413272 0.171205 0.0066831 0.0409583 -0.0155444 0.0961602 0.1104697 0.0636018 0.0592418 0.0565179 0.1491847 -0.020574 0.0539797 -0.0112144 0.0508788 305.0334347|-67.8202225|274.6562381|-5.8665669|17.9965481|312.0513438 0.000000393 0.000001304 0.000000815 0.000003467 0.000006196 -0.000000643 0.000013356 0.000000838 0.000014078 0.000000863 -0.000003608 0.000003164 0.000002067 0.000004302 -0.000000064 -0.000010296 -0.000001253 0.000005595 -0.000003576 -0.000005058 -0.000002566 -0.000011096 0.000002821 -0.000020502 -0.000009883 -0.000004369 0.000000159 0.000006677 -0.000000528 -0.000002484 -0.000002397 0.000004325 0.000000712 0.000001966 0.000001546 0.000005624 0.000003955 -0.000001956 -0.000001634 -0.000001650 -0.000004885 -0.000000366 -0.000000212 0.000002794 -0.000004486 0.000002172 0.000001083 -0.000000813 0.000003675 0.000002405 0.000000869 0.000002382 0.000003661 -0.000000145 -0.000006925 -0.000001667 0.000003020 0.000002409 0.000004308 -0.000000427 0.000003606 -0.000002261 0.000001347 0.000001082 -0.000002207 -0.000000640 -0.000000917 -0.000001939 -0.000001832 0.000000969 -0.000000052 -0.000000851 -0.000002022 0.000001799 0.000001422 -0.000002349 0.000001499 0.000000792 -0.000000562 -0.000002925 0.000000375 -0.000000805 -0.000003073 -0.000000007 0.000001711 -0.000003191 -0.000000643 0.000001628 -0.000004001 -0.000000460 0.000000442 -0.000004845 -0.000000525 0.000001235 0.000002496 -0.000000362 0.000002346 0.000004112 -0.000000684 0.000003125 0.000004086 -0.000000111 -0.000002335 0.000001678 0.000001401 -0.000004501 -0.000003434 0.000000872 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF84/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 etaconazole_RS CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.0337675952 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443366375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382218 0.000000 4.601125 6.697278 0.000000 3.076833 6.771536 2.259324 0.000000 4.527426 8.231215 2.831712 2.903483 0.000000 4.686630 9.079526 3.799296 3.129325 1.362638 0.000000 6.643428 10.272999 4.138642 4.571619 2.193281 2.262288 0.000000 3.208477 6.102380 1.419580 1.413482 2.485721 3.296881 4.375667 0.000000 5.172796 7.383193 1.456297 2.320936 3.674822 4.265081 4.582408 2.349049 0.000000 4.188054 7.027264 2.326830 1.439313 3.926461 4.185841 5.187338 2.270298 1.530444 0.000000 3.430050 6.803605 2.395571 2.425395 1.451120 2.466567 3.602180 1.538108 3.534799 3.597124 0.000000 2.780883 4.562518 2.432860 2.443724 3.829100 4.667508 5.827701 1.540708 3.314183 3.049203 2.527108 0.000000 6.223093 8.870953 2.434804 3.182985 3.676761 4.039690 3.804553 3.376453 1.523785 2.569435 4.110968 4.637719 0.000000 7.283939 9.801856 3.798945 4.225867 5.115752 5.260463 4.990628 4.693265 2.536680 3.238230 5.568683 5.819928 1.529822 0.000000 1.766728 4.011802 3.755052 3.042801 4.597066 5.203195 6.733821 2.595145 4.488550 3.828473 3.238254 1.401367 5.791763 6.897804 0.000000 4.048438 4.015585 2.732310 3.567349 4.734535 5.757526 6.536124 2.535695 3.611907 3.750797 3.505586 1.397961 5.007131 6.115313 2.387802 0.000000 2.681759 2.719430 4.865335 4.366622 5.915127 6.573615 8.053624 3.877219 5.578526 4.954382 4.507096 2.443843 6.978032 8.016619 1.392679 2.776654 0.000000 4.544970 2.729587 4.115494 4.752077 6.023069 7.025698 7.885284 3.836866 4.890056 4.893645 4.704941 2.442847 6.331455 7.343443 2.780565 1.390589 2.422324 0.000000 5.811250 9.044762 3.114164 3.878342 1.343790 2.209987 1.326282 3.343870 3.896508 4.580061 2.511095 4.695012 3.518209 4.941208 5.669748 5.319619 6.932876 6.644173 0.000000 3.984060 1.761727 4.986789 5.053303 6.504970 7.354993 8.540942 4.340697 5.723539 5.383414 5.093619 2.800816 7.187734 8.192118 2.391751 2.388040 1.388600 1.388209 7.333207 0.000000 5.997416 10.221733 4.402901 4.123786 2.094060 1.320955 1.362762 4.271065 4.715277 4.910003 3.494168 5.736537 4.057552 5.150001 6.421463 6.687917 7.792411 8.015244 2.098465 8.480317 0.000000 5.816456 7.217567 2.068894 3.210534 4.658930 5.340347 5.502474 3.096698 1.092681 2.181303 4.385640 3.672837 2.167435 2.730344 4.878848 3.582793 5.769861 4.708042 4.772558 5.677470 5.755625 0.000000 4.742872 7.959146 3.240406 2.052921 4.384225 4.329282 5.355232 3.189981 2.208297 1.088113 4.322433 4.067031 2.683019 2.940242 4.693162 4.832280 5.827147 5.941123 5.004559 6.352981 4.919633 2.837674 0.000000 4.104342 6.283486 2.855990 2.086069 4.782814 5.125763 6.207836 2.701399 2.188227 1.094208 4.180572 2.898984 3.466850 3.958764 3.516245 3.420461 4.416233 4.339721 5.492493 4.749846 5.945036 2.375319 1.787768 0.000000 4.047939 6.585575 2.644618 3.343269 2.067456 3.298163 3.935878 2.141362 4.016368 4.349497 1.089186 2.714123 4.626313 6.133874 3.519594 3.329680 4.587121 4.440317 2.678816 4.951587 4.135337 4.702127 5.183655 4.827890 0.000000 2.730378 6.715134 3.344722 2.717593 2.070689 2.615795 4.228544 2.175947 4.360731 4.086767 1.086639 2.786576 4.983783 6.371033 2.999389 3.962982 4.244309 4.981422 3.309695 5.075033 3.832185 5.227758 4.726049 4.574179 1.769859 0.000000 6.825053 9.141653 2.567277 3.917650 3.746310 4.331856 3.556098 3.749785 2.132545 3.467726 4.265956 4.980010 1.094148 2.163566 6.249640 5.161213 7.396665 6.488409 3.222711 7.477481 4.171220 2.542119 3.740916 4.291005 4.551243 5.256383 0.000000 5.893515 9.183669 2.727687 2.909832 3.024495 3.107348 3.044092 3.293956 2.142452 2.710348 3.727746 4.737500 1.094915 2.172231 5.756675 5.370835 7.050213 6.733289 2.975102 7.449857 3.064096 3.057082 2.653188 3.767769 4.400216 4.488927 1.760526 0.000000 7.806107 9.718098 4.075316 4.823915 5.847707 6.163132 5.801345 5.130255 2.800032 3.670727 6.142855 6.061975 2.177521 1.094598 7.201484 6.118240 8.197031 7.248918 5.615306 8.198031 6.097332 2.546625 3.538403 4.156085 6.586412 7.002661 2.518581 3.084822 0.000000 7.014568 9.767467 4.191220 4.055588 5.427871 5.384558 5.515371 4.819261 2.815169 2.967728 5.796522 5.875902 2.184133 1.094109 6.788175 6.308177 7.895569 7.480272 5.492158 8.183254 5.411185 3.066174 2.352656 3.613884 6.499206 6.460011 3.082871 2.539606 1.768748 0.000000 8.098377 10.832212 4.594451 5.026943 5.479770 5.496434 4.905313 5.493684 3.483967 4.198063 6.165843 6.734273 2.171244 1.092967 7.818077 7.067104 8.988852 8.333341 5.120979 9.197347 5.124071 3.746078 3.800414 4.996853 6.722941 6.971618 2.503464 2.510871 1.768557 1.765418 0.000000 4.914523 4.866495 2.309639 3.799525 4.660126 5.781888 6.189001 2.694656 3.190959 3.763115 3.654516 2.136683 4.478034 5.577488 3.367744 1.081059 3.857710 2.137165 4.980032 3.367153 6.534865 3.006605 4.836728 3.581506 3.376771 4.358807 4.459710 4.990826 5.478466 5.931678 6.488984 0.000000 2.785100 2.862297 5.842405 5.067222 6.634506 7.159010 8.809215 4.746749 6.504260 5.724440 5.251827 3.420184 7.875794 8.880466 2.152954 3.858016 1.081368 3.403367 7.739090 2.154359 8.429894 6.738829 6.497720 5.166515 5.391475 4.801405 8.353569 7.871279 9.106096 8.674689 9.845852 4.939072 0.000000 5.626808 2.879245 4.710476 5.649882 6.805646 7.885226 8.535577 4.688970 5.433089 5.631265 5.552242 3.419687 6.838233 7.779168 3.862597 2.153279 3.403854 1.082038 7.276747 2.154252 8.793765 5.066409 6.678636 5.050256 5.169878 5.927431 6.885312 7.362921 7.545346 7.995008 8.763212 2.468262 4.299377 0.000000 6.245454 8.823826 3.028943 4.364216 2.129237 3.235958 2.152725 3.539205 3.984359 4.924246 2.828786 4.704614 3.721856 5.165459 5.812123 5.054389 6.963427 6.334139 1.077902 7.167481 3.155585 4.674078 5.494532 5.732449 2.601550 3.760060 3.163989 3.480105 5.657209 5.856461 5.387278 4.561896 7.846209 6.835601 0.000000 6.656060 11.143197 5.355883 4.841451 3.134437 2.099325 2.153806 5.196253 5.488191 5.559949 4.483502 6.661504 4.688193 5.551367 7.260307 7.669533 8.642564 8.992624 3.140149 9.404143 1.078852 6.530961 5.378391 6.613138 5.178922 4.696306 4.880872 3.632309 6.569666 5.711418 5.373192 7.539790 9.218362 9.795471 4.168782 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4909577 0.1501998 0.1350633 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.30D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.65D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93820100352 -1777.93820100 1 1.772217747739e+03 -8.195175106992e+03 2.640023601951e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT886.400S Fri Aug 27 17:21:47 2021 GINC-BELVIS12 PAULAPLA 27-Aug-2021 0 Wavefunction etaconazole_RS CONF84 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.938201 RMSD=6.229e-09 Dipole=-0.0123363,-1.3532547,-1.6946734 Quadrupole=3.7904353,-7.8043539,4.0139185,13.7028972,0.9530526,-1.5196379 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5568601711 -0.6243185288 2.3532185857 0 4.2309296537 -3.5180125806 -1.3134087954 0 -1.1694177363 0.441301861 -1.1967412697 0 -1.1560412188 -0.1232341428 0.9908754022 0 -0.8448482236 2.7143793557 0.460475303 0 -1.4346999436 2.9183778047 1.67177275 0 -2.4423771883 4.167511524 0.0773451922 0 -0.3284111601 0.3387556648 -0.0577073904 0 -2.4026483527 -0.2959415162 -0.9592240407 0 -2.1111810048 -1.0011075084 0.367443133 0 0.2139110929 1.7416253219 0.2641901609 0 0.8339844341 -0.6345660951 -0.3320476534 0 -3.5766993372 0.6744415723 -0.9158296998 0 -4.9265554959 -0.0454496066 -0.9157251118 0 1.7046802209 -1.105725169 0.6597827557 0 1.057237492 -1.0793710707 -1.6384172404 0 2.7441860059 -1.9866521846 0.3717706095 0 2.0862492022 -1.9579492776 -1.959312895 0 -1.4676551235 3.4551858001 -0.4717739072 0 2.919139265 -2.4023986409 -0.9415291026 0 -2.3814160737 3.7943502548 1.38660219 0 -2.5223518765 -1.0132870996 -1.7747225135 0 -2.9740734765 -1.0761273813 1.0260620763 0 -1.6692670124 -1.9904538163 0.2151346095 0 0.821722641 2.0683148142 -0.5785224065 0 0.8331759152 1.7208851638 1.1568626769 0 -3.5037387646 1.331725624 -1.7875034325 0 -3.4768545235 1.306499935 -0.0273637737 0 -5.04415202 -0.6606862429 -1.8133890497 0 -5.0345502075 -0.6992089968 -0.0450866303 0 -5.7478201855 0.6753633321 -0.8927289462 0 0.3999673737 -0.7292078785 -2.4220442908 0 3.3986435915 -2.3376693098 1.1577921024 0 2.23074882 -2.2879459044 -2.9796212563 0 -1.1737982759 3.4541194411 -1.5088462024 0 -3.0411067647 4.1839008437 2.1461943193 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF84/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 etaconazole_RS CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.0337675952 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443366375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382218 0.000000 4.601125 6.697278 0.000000 3.076833 6.771536 2.259324 0.000000 4.527426 8.231215 2.831712 2.903483 0.000000 4.686630 9.079526 3.799296 3.129325 1.362638 0.000000 6.643428 10.272999 4.138642 4.571619 2.193281 2.262288 0.000000 3.208477 6.102380 1.419580 1.413482 2.485721 3.296881 4.375667 0.000000 5.172796 7.383193 1.456297 2.320936 3.674822 4.265081 4.582408 2.349049 0.000000 4.188054 7.027264 2.326830 1.439313 3.926461 4.185841 5.187338 2.270298 1.530444 0.000000 3.430050 6.803605 2.395571 2.425395 1.451120 2.466567 3.602180 1.538108 3.534799 3.597124 0.000000 2.780883 4.562518 2.432860 2.443724 3.829100 4.667508 5.827701 1.540708 3.314183 3.049203 2.527108 0.000000 6.223093 8.870953 2.434804 3.182985 3.676761 4.039690 3.804553 3.376453 1.523785 2.569435 4.110968 4.637719 0.000000 7.283939 9.801856 3.798945 4.225867 5.115752 5.260463 4.990628 4.693265 2.536680 3.238230 5.568683 5.819928 1.529822 0.000000 1.766728 4.011802 3.755052 3.042801 4.597066 5.203195 6.733821 2.595145 4.488550 3.828473 3.238254 1.401367 5.791763 6.897804 0.000000 4.048438 4.015585 2.732310 3.567349 4.734535 5.757526 6.536124 2.535695 3.611907 3.750797 3.505586 1.397961 5.007131 6.115313 2.387802 0.000000 2.681759 2.719430 4.865335 4.366622 5.915127 6.573615 8.053624 3.877219 5.578526 4.954382 4.507096 2.443843 6.978032 8.016619 1.392679 2.776654 0.000000 4.544970 2.729587 4.115494 4.752077 6.023069 7.025698 7.885284 3.836866 4.890056 4.893645 4.704941 2.442847 6.331455 7.343443 2.780565 1.390589 2.422324 0.000000 5.811250 9.044762 3.114164 3.878342 1.343790 2.209987 1.326282 3.343870 3.896508 4.580061 2.511095 4.695012 3.518209 4.941208 5.669748 5.319619 6.932876 6.644173 0.000000 3.984060 1.761727 4.986789 5.053303 6.504970 7.354993 8.540942 4.340697 5.723539 5.383414 5.093619 2.800816 7.187734 8.192118 2.391751 2.388040 1.388600 1.388209 7.333207 0.000000 5.997416 10.221733 4.402901 4.123786 2.094060 1.320955 1.362762 4.271065 4.715277 4.910003 3.494168 5.736537 4.057552 5.150001 6.421463 6.687917 7.792411 8.015244 2.098465 8.480317 0.000000 5.816456 7.217567 2.068894 3.210534 4.658930 5.340347 5.502474 3.096698 1.092681 2.181303 4.385640 3.672837 2.167435 2.730344 4.878848 3.582793 5.769861 4.708042 4.772558 5.677470 5.755625 0.000000 4.742872 7.959146 3.240406 2.052921 4.384225 4.329282 5.355232 3.189981 2.208297 1.088113 4.322433 4.067031 2.683019 2.940242 4.693162 4.832280 5.827147 5.941123 5.004559 6.352981 4.919633 2.837674 0.000000 4.104342 6.283486 2.855990 2.086069 4.782814 5.125763 6.207836 2.701399 2.188227 1.094208 4.180572 2.898984 3.466850 3.958764 3.516245 3.420461 4.416233 4.339721 5.492493 4.749846 5.945036 2.375319 1.787768 0.000000 4.047939 6.585575 2.644618 3.343269 2.067456 3.298163 3.935878 2.141362 4.016368 4.349497 1.089186 2.714123 4.626313 6.133874 3.519594 3.329680 4.587121 4.440317 2.678816 4.951587 4.135337 4.702127 5.183655 4.827890 0.000000 2.730378 6.715134 3.344722 2.717593 2.070689 2.615795 4.228544 2.175947 4.360731 4.086767 1.086639 2.786576 4.983783 6.371033 2.999389 3.962982 4.244309 4.981422 3.309695 5.075033 3.832185 5.227758 4.726049 4.574179 1.769859 0.000000 6.825053 9.141653 2.567277 3.917650 3.746310 4.331856 3.556098 3.749785 2.132545 3.467726 4.265956 4.980010 1.094148 2.163566 6.249640 5.161213 7.396665 6.488409 3.222711 7.477481 4.171220 2.542119 3.740916 4.291005 4.551243 5.256383 0.000000 5.893515 9.183669 2.727687 2.909832 3.024495 3.107348 3.044092 3.293956 2.142452 2.710348 3.727746 4.737500 1.094915 2.172231 5.756675 5.370835 7.050213 6.733289 2.975102 7.449857 3.064096 3.057082 2.653188 3.767769 4.400216 4.488927 1.760526 0.000000 7.806107 9.718098 4.075316 4.823915 5.847707 6.163132 5.801345 5.130255 2.800032 3.670727 6.142855 6.061975 2.177521 1.094598 7.201484 6.118240 8.197031 7.248918 5.615306 8.198031 6.097332 2.546625 3.538403 4.156085 6.586412 7.002661 2.518581 3.084822 0.000000 7.014568 9.767467 4.191220 4.055588 5.427871 5.384558 5.515371 4.819261 2.815169 2.967728 5.796522 5.875902 2.184133 1.094109 6.788175 6.308177 7.895569 7.480272 5.492158 8.183254 5.411185 3.066174 2.352656 3.613884 6.499206 6.460011 3.082871 2.539606 1.768748 0.000000 8.098377 10.832212 4.594451 5.026943 5.479770 5.496434 4.905313 5.493684 3.483967 4.198063 6.165843 6.734273 2.171244 1.092967 7.818077 7.067104 8.988852 8.333341 5.120979 9.197347 5.124071 3.746078 3.800414 4.996853 6.722941 6.971618 2.503464 2.510871 1.768557 1.765418 0.000000 4.914523 4.866495 2.309639 3.799525 4.660126 5.781888 6.189001 2.694656 3.190959 3.763115 3.654516 2.136683 4.478034 5.577488 3.367744 1.081059 3.857710 2.137165 4.980032 3.367153 6.534865 3.006605 4.836728 3.581506 3.376771 4.358807 4.459710 4.990826 5.478466 5.931678 6.488984 0.000000 2.785100 2.862297 5.842405 5.067222 6.634506 7.159010 8.809215 4.746749 6.504260 5.724440 5.251827 3.420184 7.875794 8.880466 2.152954 3.858016 1.081368 3.403367 7.739090 2.154359 8.429894 6.738829 6.497720 5.166515 5.391475 4.801405 8.353569 7.871279 9.106096 8.674689 9.845852 4.939072 0.000000 5.626808 2.879245 4.710476 5.649882 6.805646 7.885226 8.535577 4.688970 5.433089 5.631265 5.552242 3.419687 6.838233 7.779168 3.862597 2.153279 3.403854 1.082038 7.276747 2.154252 8.793765 5.066409 6.678636 5.050256 5.169878 5.927431 6.885312 7.362921 7.545346 7.995008 8.763212 2.468262 4.299377 0.000000 6.245454 8.823826 3.028943 4.364216 2.129237 3.235958 2.152725 3.539205 3.984359 4.924246 2.828786 4.704614 3.721856 5.165459 5.812123 5.054389 6.963427 6.334139 1.077902 7.167481 3.155585 4.674078 5.494532 5.732449 2.601550 3.760060 3.163989 3.480105 5.657209 5.856461 5.387278 4.561896 7.846209 6.835601 0.000000 6.656060 11.143197 5.355883 4.841451 3.134437 2.099325 2.153806 5.196253 5.488191 5.559949 4.483502 6.661504 4.688193 5.551367 7.260307 7.669533 8.642564 8.992624 3.140149 9.404143 1.078852 6.530961 5.378391 6.613138 5.178922 4.696306 4.880872 3.632309 6.569666 5.711418 5.373192 7.539790 9.218362 9.795471 4.168782 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4909577 0.1501998 0.1350633 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.30D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.65D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93820100352 -1777.93820100 1 1.772217747739e+03 -8.195175106992e+03 2.640023601951e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0248 246.75 0.0029 0.000 84 86 -0.42222 85 86 0.15548 85 87 0.52544 -1777.75354386 2 Singlet-A 5.5051 225.22 0.1650 0.000 84 86 0.11176 84 87 0.27649 85 86 0.60657 85 87 -0.14387 3 Singlet-A 5.6529 219.33 0.0043 0.000 81 86 0.20164 82 86 0.47900 83 86 0.44611 84 87 0.12078 4 Singlet-A 5.7588 215.29 0.0006 0.000 81 86 -0.17134 82 86 0.44984 82 87 0.21643 83 86 -0.43229 83 87 0.12877 5 Singlet-A 5.7728 214.77 0.0016 0.000 82 86 0.10501 82 87 -0.24443 83 86 -0.11040 83 87 -0.20969 85 88 0.44389 85 89 0.38463 6 Singlet-A 5.7741 214.72 0.0162 0.000 81 87 0.14459 82 86 -0.16106 82 87 0.37451 83 86 0.10259 83 87 0.37340 85 88 0.28339 85 89 0.22690 7 Singlet-A 5.8992 210.17 0.0037 0.000 81 87 0.14152 82 87 -0.47242 83 87 0.47636 84 87 -0.12413 8 Singlet-A 6.0310 205.58 0.1875 0.000 81 86 -0.20902 84 86 -0.27523 84 88 0.42204 84 89 0.34110 85 87 -0.20504 9 Singlet-A 6.0378 205.35 0.3519 0.000 81 86 0.34386 84 86 0.25981 84 87 -0.24213 84 88 0.27563 84 89 0.25653 85 86 0.10449 85 87 0.20913 85 89 0.10672 10 Singlet-A 6.0910 203.55 0.1926 0.000 81 86 -0.15492 81 87 0.21208 82 87 -0.10854 84 86 0.28697 84 87 0.42864 84 89 0.13887 85 86 -0.19789 85 87 0.22664 PT37059.300S Fri Aug 27 17:47:57 2021 GINC-BELVIS12 PAULAPLA 27-Aug-2021 0 Electronic spectrum etaconazole_RS CONF84 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.938201 RMSD=6.210e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5568601711 -0.6243185288 2.3532185857 0 4.2309296537 -3.5180125806 -1.3134087954 0 -1.1694177363 0.441301861 -1.1967412697 0 -1.1560412188 -0.1232341428 0.9908754022 0 -0.8448482236 2.7143793557 0.460475303 0 -1.4346999436 2.9183778047 1.67177275 0 -2.4423771883 4.167511524 0.0773451922 0 -0.3284111601 0.3387556648 -0.0577073904 0 -2.4026483527 -0.2959415162 -0.9592240407 0 -2.1111810048 -1.0011075084 0.367443133 0 0.2139110929 1.7416253219 0.2641901609 0 0.8339844341 -0.6345660951 -0.3320476534 0 -3.5766993372 0.6744415723 -0.9158296998 0 -4.9265554959 -0.0454496066 -0.9157251118 0 1.7046802209 -1.105725169 0.6597827557 0 1.057237492 -1.0793710707 -1.6384172404 0 2.7441860059 -1.9866521846 0.3717706095 0 2.0862492022 -1.9579492776 -1.959312895 0 -1.4676551235 3.4551858001 -0.4717739072 0 2.919139265 -2.4023986409 -0.9415291026 0 -2.3814160737 3.7943502548 1.38660219 0 -2.5223518765 -1.0132870996 -1.7747225135 0 -2.9740734765 -1.0761273813 1.0260620763 0 -1.6692670124 -1.9904538163 0.2151346095 0 0.821722641 2.0683148142 -0.5785224065 0 0.8331759152 1.7208851638 1.1568626769 0 -3.5037387646 1.331725624 -1.7875034325 0 -3.4768545235 1.306499935 -0.0273637737 0 -5.04415202 -0.6606862429 -1.8133890497 0 -5.0345502075 -0.6992089968 -0.0450866303 0 -5.7478201855 0.6753633321 -0.8927289462 0 0.3999673737 -0.7292078785 -2.4220442908 0 3.3986435915 -2.3376693098 1.1577921024 0 2.23074882 -2.2879459044 -2.9796212563 0 -1.1737982759 3.4541194411 -1.5088462024 0 -3.0411067647 4.1839008437 2.1461943193 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF84/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 etaconazole_RS CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2005.0337675952 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443366375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382218 0.000000 4.601125 6.697278 0.000000 3.076833 6.771536 2.259324 0.000000 4.527426 8.231215 2.831712 2.903483 0.000000 4.686630 9.079526 3.799296 3.129325 1.362638 0.000000 6.643428 10.272999 4.138642 4.571619 2.193281 2.262288 0.000000 3.208477 6.102380 1.419580 1.413482 2.485721 3.296881 4.375667 0.000000 5.172796 7.383193 1.456297 2.320936 3.674822 4.265081 4.582408 2.349049 0.000000 4.188054 7.027264 2.326830 1.439313 3.926461 4.185841 5.187338 2.270298 1.530444 0.000000 3.430050 6.803605 2.395571 2.425395 1.451120 2.466567 3.602180 1.538108 3.534799 3.597124 0.000000 2.780883 4.562518 2.432860 2.443724 3.829100 4.667508 5.827701 1.540708 3.314183 3.049203 2.527108 0.000000 6.223093 8.870953 2.434804 3.182985 3.676761 4.039690 3.804553 3.376453 1.523785 2.569435 4.110968 4.637719 0.000000 7.283939 9.801856 3.798945 4.225867 5.115752 5.260463 4.990628 4.693265 2.536680 3.238230 5.568683 5.819928 1.529822 0.000000 1.766728 4.011802 3.755052 3.042801 4.597066 5.203195 6.733821 2.595145 4.488550 3.828473 3.238254 1.401367 5.791763 6.897804 0.000000 4.048438 4.015585 2.732310 3.567349 4.734535 5.757526 6.536124 2.535695 3.611907 3.750797 3.505586 1.397961 5.007131 6.115313 2.387802 0.000000 2.681759 2.719430 4.865335 4.366622 5.915127 6.573615 8.053624 3.877219 5.578526 4.954382 4.507096 2.443843 6.978032 8.016619 1.392679 2.776654 0.000000 4.544970 2.729587 4.115494 4.752077 6.023069 7.025698 7.885284 3.836866 4.890056 4.893645 4.704941 2.442847 6.331455 7.343443 2.780565 1.390589 2.422324 0.000000 5.811250 9.044762 3.114164 3.878342 1.343790 2.209987 1.326282 3.343870 3.896508 4.580061 2.511095 4.695012 3.518209 4.941208 5.669748 5.319619 6.932876 6.644173 0.000000 3.984060 1.761727 4.986789 5.053303 6.504970 7.354993 8.540942 4.340697 5.723539 5.383414 5.093619 2.800816 7.187734 8.192118 2.391751 2.388040 1.388600 1.388209 7.333207 0.000000 5.997416 10.221733 4.402901 4.123786 2.094060 1.320955 1.362762 4.271065 4.715277 4.910003 3.494168 5.736537 4.057552 5.150001 6.421463 6.687917 7.792411 8.015244 2.098465 8.480317 0.000000 5.816456 7.217567 2.068894 3.210534 4.658930 5.340347 5.502474 3.096698 1.092681 2.181303 4.385640 3.672837 2.167435 2.730344 4.878848 3.582793 5.769861 4.708042 4.772558 5.677470 5.755625 0.000000 4.742872 7.959146 3.240406 2.052921 4.384225 4.329282 5.355232 3.189981 2.208297 1.088113 4.322433 4.067031 2.683019 2.940242 4.693162 4.832280 5.827147 5.941123 5.004559 6.352981 4.919633 2.837674 0.000000 4.104342 6.283486 2.855990 2.086069 4.782814 5.125763 6.207836 2.701399 2.188227 1.094208 4.180572 2.898984 3.466850 3.958764 3.516245 3.420461 4.416233 4.339721 5.492493 4.749846 5.945036 2.375319 1.787768 0.000000 4.047939 6.585575 2.644618 3.343269 2.067456 3.298163 3.935878 2.141362 4.016368 4.349497 1.089186 2.714123 4.626313 6.133874 3.519594 3.329680 4.587121 4.440317 2.678816 4.951587 4.135337 4.702127 5.183655 4.827890 0.000000 2.730378 6.715134 3.344722 2.717593 2.070689 2.615795 4.228544 2.175947 4.360731 4.086767 1.086639 2.786576 4.983783 6.371033 2.999389 3.962982 4.244309 4.981422 3.309695 5.075033 3.832185 5.227758 4.726049 4.574179 1.769859 0.000000 6.825053 9.141653 2.567277 3.917650 3.746310 4.331856 3.556098 3.749785 2.132545 3.467726 4.265956 4.980010 1.094148 2.163566 6.249640 5.161213 7.396665 6.488409 3.222711 7.477481 4.171220 2.542119 3.740916 4.291005 4.551243 5.256383 0.000000 5.893515 9.183669 2.727687 2.909832 3.024495 3.107348 3.044092 3.293956 2.142452 2.710348 3.727746 4.737500 1.094915 2.172231 5.756675 5.370835 7.050213 6.733289 2.975102 7.449857 3.064096 3.057082 2.653188 3.767769 4.400216 4.488927 1.760526 0.000000 7.806107 9.718098 4.075316 4.823915 5.847707 6.163132 5.801345 5.130255 2.800032 3.670727 6.142855 6.061975 2.177521 1.094598 7.201484 6.118240 8.197031 7.248918 5.615306 8.198031 6.097332 2.546625 3.538403 4.156085 6.586412 7.002661 2.518581 3.084822 0.000000 7.014568 9.767467 4.191220 4.055588 5.427871 5.384558 5.515371 4.819261 2.815169 2.967728 5.796522 5.875902 2.184133 1.094109 6.788175 6.308177 7.895569 7.480272 5.492158 8.183254 5.411185 3.066174 2.352656 3.613884 6.499206 6.460011 3.082871 2.539606 1.768748 0.000000 8.098377 10.832212 4.594451 5.026943 5.479770 5.496434 4.905313 5.493684 3.483967 4.198063 6.165843 6.734273 2.171244 1.092967 7.818077 7.067104 8.988852 8.333341 5.120979 9.197347 5.124071 3.746078 3.800414 4.996853 6.722941 6.971618 2.503464 2.510871 1.768557 1.765418 0.000000 4.914523 4.866495 2.309639 3.799525 4.660126 5.781888 6.189001 2.694656 3.190959 3.763115 3.654516 2.136683 4.478034 5.577488 3.367744 1.081059 3.857710 2.137165 4.980032 3.367153 6.534865 3.006605 4.836728 3.581506 3.376771 4.358807 4.459710 4.990826 5.478466 5.931678 6.488984 0.000000 2.785100 2.862297 5.842405 5.067222 6.634506 7.159010 8.809215 4.746749 6.504260 5.724440 5.251827 3.420184 7.875794 8.880466 2.152954 3.858016 1.081368 3.403367 7.739090 2.154359 8.429894 6.738829 6.497720 5.166515 5.391475 4.801405 8.353569 7.871279 9.106096 8.674689 9.845852 4.939072 0.000000 5.626808 2.879245 4.710476 5.649882 6.805646 7.885226 8.535577 4.688970 5.433089 5.631265 5.552242 3.419687 6.838233 7.779168 3.862597 2.153279 3.403854 1.082038 7.276747 2.154252 8.793765 5.066409 6.678636 5.050256 5.169878 5.927431 6.885312 7.362921 7.545346 7.995008 8.763212 2.468262 4.299377 0.000000 6.245454 8.823826 3.028943 4.364216 2.129237 3.235958 2.152725 3.539205 3.984359 4.924246 2.828786 4.704614 3.721856 5.165459 5.812123 5.054389 6.963427 6.334139 1.077902 7.167481 3.155585 4.674078 5.494532 5.732449 2.601550 3.760060 3.163989 3.480105 5.657209 5.856461 5.387278 4.561896 7.846209 6.835601 0.000000 6.656060 11.143197 5.355883 4.841451 3.134437 2.099325 2.153806 5.196253 5.488191 5.559949 4.483502 6.661504 4.688193 5.551367 7.260307 7.669533 8.642564 8.992624 3.140149 9.404143 1.078852 6.530961 5.378391 6.613138 5.178922 4.696306 4.880872 3.632309 6.569666 5.711418 5.373192 7.539790 9.218362 9.795471 4.168782 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4909577 0.1501998 0.1350633 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.02D-07 NBFU= 967 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94231356884 -1778.00595706467 -0.063643495826 -1778.00589148826 0.000065576410 -1778.00640968651 -0.000518198255 -1778.00644295462 -0.000033268104 -1778.00644683233 -0.000003877713 -1778.00644725210 -0.000000419772 -1778.00644728331 -0.000000031206 -1778.00644728797 -0.000000004660 -1778.00644728806 -0.000000000091 -1778.00644728826 -0.000000000197 -1778.00644728832 -0.000000000066 -1778.00644729 12 1.771905143982e+03 -8.195287466768e+03 2.640380319200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33995.700S Fri Aug 27 18:11:44 2021 GINC-BELVIS12 PAULAPLA 27-Aug-2021 0 Single Point etaconazole_RS CONF84 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0064473 RMSD=5.998e-09 Dipole=-0.0083872,-1.3072099,-1.6708228 Quadrupole=3.5219483,-7.647615,4.1256667,13.6409565,0.9313313,-1.6313875 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5568601711 -0.6243185288 2.3532185857 0 4.2309296537 -3.5180125806 -1.3134087954 0 -1.1694177363 0.441301861 -1.1967412697 0 -1.1560412188 -0.1232341428 0.9908754022 0 -0.8448482236 2.7143793557 0.460475303 0 -1.4346999436 2.9183778047 1.67177275 0 -2.4423771883 4.167511524 0.0773451922 0 -0.3284111601 0.3387556648 -0.0577073904 0 -2.4026483527 -0.2959415162 -0.9592240407 0 -2.1111810048 -1.0011075084 0.367443133 0 0.2139110929 1.7416253219 0.2641901609 0 0.8339844341 -0.6345660951 -0.3320476534 0 -3.5766993372 0.6744415723 -0.9158296998 0 -4.9265554959 -0.0454496066 -0.9157251118 0 1.7046802209 -1.105725169 0.6597827557 0 1.057237492 -1.0793710707 -1.6384172404 0 2.7441860059 -1.9866521846 0.3717706095 0 2.0862492022 -1.9579492776 -1.959312895 0 -1.4676551235 3.4551858001 -0.4717739072 0 2.919139265 -2.4023986409 -0.9415291026 0 -2.3814160737 3.7943502548 1.38660219 0 -2.5223518765 -1.0132870996 -1.7747225135 0 -2.9740734765 -1.0761273813 1.0260620763 0 -1.6692670124 -1.9904538163 0.2151346095 0 0.821722641 2.0683148142 -0.5785224065 0 0.8331759152 1.7208851638 1.1568626769 0 -3.5037387646 1.331725624 -1.7875034325 0 -3.4768545235 1.306499935 -0.0273637737 0 -5.04415202 -0.6606862429 -1.8133890497 0 -5.0345502075 -0.6992089968 -0.0450866303 0 -5.7478201855 0.6753633321 -0.8927289462 0 0.3999673737 -0.7292078785 -2.4220442908 0 3.3986435915 -2.3376693098 1.1577921024 0 2.23074882 -2.2879459044 -2.9796212563 0 -1.1737982759 3.4541194411 -1.5088462024 0 -3.0411067647 4.1839008437 2.1461943193