Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization imibenconazole_cis CONF14 water EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564750/Gau-13645.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564750/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF14/ #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 imibenconazole_cis CONF14 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7277 1.7335 1.7313 1.8166 1.7512 1.3353 1.4382 1.3349 1.2606 1.3871 1.3064 1.3087 1.3479 1.5156 1.0906 1.0901 1.4986 1.0911 1.0885 1.3924 1.3903 1.3851 1.0832 1.3877 1.0812 1.3954 1.3947 1.3869 1.0812 1.3846 1.0814 1.0789 1.3848 1.3821 1.0821 1.383 1.0811 1.3859 1.0809 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.9751 122.3515 109.8519 127.6776 126.6431 102.2387 102.0646 112.9634 109.0628 108.1712 110.0082 109.4664 106.9766 112.6262 103.9667 109.0567 111.0716 112.0714 107.6301 120.1999 111.2202 128.5796 120.3218 121.015 118.6619 121.1152 120.0584 118.8264 121.0245 119.911 119.0645 122.638 119.3515 117.6719 119.0325 120.2223 120.7452 119.1032 120.1176 120.7791 110.38 123.0109 126.6036 119.485 118.7546 121.7602 121.4807 118.8375 119.6808 119.4087 119.5303 121.0609 118.856 120.1912 120.9508 119.208 119.8827 120.9065 119.2741 119.7233 121.0013 115.4554 121.4434 123.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -73.2727 166.3932 51.8041 -3.6257 176.5538 176.4651 0.1495 -110.2757 127.069 11.0572 65.3445 -57.3107 -173.3225 -0.7373 -179.9413 -176.8044 3.9916 -177.9193 1.8666 74.7289 -112.1127 0.4852 179.6474 0.9461 -179.8854 -0.9103 179.9429 -147.8274 32.371 -25.701 154.4975 91.5753 -88.2263 -66.9717 113.4502 49.184 -130.3941 169.613 -9.9651 -179.9023 0.1673 -0.3144 179.7552 179.8672 -0.1859 0.2822 -179.7708 -0.0085 179.8921 179.9227 -0.1767 0.0718 179.9187 -179.8756 -0.0287 -6.0092 173.8135 -179.2763 0.5464 -175.1077 5.2568 -1.6115 178.753 -179.7641 0.3753 0.3359 -179.5248 179.733 -0.4066 -0.1129 179.7476 -179.554 -0.067 0.622 -179.8909 1.4812 -179.1089 -178.8864 0.5235 179.6429 -0.777 0.1599 179.74 179.3254 -0.2528 -0.0783 -179.6565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2769.5607927273 38 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= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.95D-07 NBFU= 657 Berny optimization. local minimum Step number 26 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00280 0.00738 0.01196 0.01482 0.01688 0.01829 0.02096 0.02117 0.02169 0.02229 0.02231 0.02245 0.02250 0.02266 0.02270 0.02275 0.02283 0.02291 0.02294 0.02301 0.02307 0.02357 0.02429 0.02626 0.02646 0.02762 0.03399 0.04677 0.05887 0.06373 0.06914 0.07230 0.07355 0.09041 0.10155 0.11570 0.13697 0.14003 0.15692 0.15830 0.15962 0.15995 0.16002 0.16007 0.16013 0.16016 0.16047 0.17349 0.20692 0.21590 0.22067 0.22494 0.23037 0.23365 0.23554 0.23800 0.24368 0.24655 0.24751 0.24997 0.25014 0.25160 0.25283 0.25673 0.27584 0.28957 0.29809 0.31669 0.32005 0.32286 0.32722 0.33753 0.34678 0.34821 0.34947 0.35029 0.35606 0.35746 0.35791 0.35831 0.35850 0.35876 0.35898 0.36173 0.36230 0.40234 0.43018 0.43237 0.43331 0.43778 0.44588 0.46248 0.46726 0.47428 0.47721 0.47931 0.48190 0.48285 0.48533 0.49129 0.51204 0.53852 0.56291 0.61440 0.63075 0.66243 0.87097 -2.37583834e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.32899 3.34258 3.33469 3.49586 3.34452 2.57405 2.75791 2.54170 2.40188 2.65217 2.49471 2.50498 2.57701 2.88865 2.06026 2.05937 2.84476 2.06278 2.05681 2.64533 2.64086 2.62976 2.04960 2.63464 2.04495 2.64792 2.64937 2.63082 2.04584 2.62572 2.04582 2.03904 2.62952 2.62230 2.04657 2.62283 2.04360 2.62995 2.04486 2.03821 1.77841 2.12739 1.91334 2.24038 2.15163 1.78994 1.79318 1.94850 1.90715 1.87284 1.93839 1.90842 1.88636 1.96424 1.79919 1.89086 1.94681 1.95689 1.89815 2.10464 1.97103 2.20743 2.10279 2.10737 2.07292 2.11322 2.09117 2.07877 2.11215 2.08954 2.08142 2.14747 2.07707 2.05537 2.07201 2.10629 2.10488 2.07302 2.10408 2.10604 1.92408 2.14318 2.21591 2.09197 2.06459 2.12661 2.11900 2.06655 2.09734 2.07911 2.08118 2.12289 2.06737 2.10104 2.11472 2.07603 2.10013 2.10702 2.07611 2.08597 2.12111 2.00419 2.12458 2.15440 -1.19601 2.98737 0.97780 -0.18913 2.93977 3.08155 0.00386 -2.10349 2.02857 -0.01269 0.96131 -1.18981 3.05211 -0.00904 3.12704 -3.08142 0.05466 3.08394 -0.04312 1.41501 -1.81557 0.00248 3.13902 0.00975 -3.12604 -0.00770 3.13904 -2.21841 0.90960 -0.08514 3.04287 1.99507 -1.16011 -1.17994 1.94654 0.83251 -2.32419 2.96622 -0.19049 3.11397 -0.01953 -0.01280 3.13688 -3.11530 0.01280 0.01143 3.13953 0.00071 -3.13934 3.13427 -0.00578 0.00198 3.13296 -3.12618 0.00480 -0.06266 3.08472 -3.11630 0.03108 -3.10374 0.06425 -0.04645 3.12154 -3.12884 0.01330 0.01121 -3.12984 3.12751 -0.01463 -0.00346 3.13759 -3.13423 -0.00411 0.00167 3.13178 0.02869 -3.11294 -3.13976 0.00180 3.12172 -0.02078 -0.00830 3.13239 -3.13659 0.00592 0.00505 -3.13563 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -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 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00008 -0.00007 0.00005 0.00016 0.00014 0.00012 0.00001 -0.00001 -0.00002 -0.00008 0.00003 0.00005 0.00016 0.00005 0.00014 -0.00016 -0.00020 -0.00001 -0.00002 0.00007 -0.00004 -0.00004 -0.00002 0.00001 -0.00007 0.00003 -0.00005 0.00003 -0.00005 0.00018 0.00015 0.00013 0.00010 0.00013 0.00010 -0.00004 -0.00003 -0.00001 -0.00000 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00007 -0.00001 0.00005 0.00002 0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00007 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00005 0.00001 0.00004 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00016 0.00016 0.00017 -0.00006 0.00001 -0.00016 -0.00005 0.00001 -0.00001 -0.00002 -0.00013 -0.00015 -0.00015 0.00004 0.00005 0.00017 0.00017 0.00016 0.00009 -0.00011 -0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00010 0.00003 0.00010 0.00002 0.00009 -0.00007 -0.00005 -0.00010 -0.00009 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00007 0.00007 -0.00001 -0.00000 -0.00008 -0.00004 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00004 -0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00006 -0.00004 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00006 0.00000 0.00001 -0.00008 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00009 -0.00008 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00007 -0.00007 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00014 0.00016 0.00017 -0.00006 -0.00007 -0.00023 0.00000 0.00017 0.00012 0.00011 -0.00012 -0.00016 -0.00018 -0.00004 0.00007 0.00022 0.00033 0.00021 0.00023 -0.00027 -0.00023 0.00004 -0.00002 0.00005 -0.00006 -0.00006 0.00000 0.00004 0.00003 0.00006 0.00005 0.00005 0.00004 0.00011 0.00010 0.00003 0.00001 0.00007 0.00006 -0.00005 -0.00005 -0.00004 -0.00004 0.00004 0.00004 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00009 0.00001 0.00006 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00012 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00007 0.00006 -0.00001 0.00001 -0.00000 0.00001 3.32898 3.34260 3.33471 3.49590 3.34452 2.57403 2.75795 2.54171 2.40189 2.65217 2.49473 2.50498 2.57698 2.88862 2.06026 2.05936 2.84476 2.06278 2.05680 2.64532 2.64087 2.62977 2.04960 2.63463 2.04495 2.64791 2.64938 2.63081 2.04583 2.62572 2.04581 2.03903 2.62953 2.62229 2.04656 2.62281 2.04360 2.62995 2.04486 2.03821 1.77847 2.12735 1.91334 2.24040 2.15166 1.78994 1.79319 1.94849 1.90715 1.87287 1.93843 1.90836 1.88636 1.96425 1.79911 1.89088 1.94683 1.95690 1.89818 2.10464 1.97112 2.20735 2.10281 2.10735 2.07293 2.11322 2.09117 2.07877 2.11215 2.08954 2.08142 2.14754 2.07700 2.05537 2.07200 2.10630 2.10488 2.07301 2.10408 2.10604 1.92408 2.14322 2.21588 2.09201 2.06456 2.12660 2.11901 2.06653 2.09735 2.07910 2.08118 2.12290 2.06738 2.10104 2.11471 2.07601 2.10015 2.10702 2.07610 2.08597 2.12112 2.00418 2.12458 2.15442 -1.19586 2.98753 0.97798 -0.18919 2.93970 3.08132 0.00386 -2.10333 2.02870 -0.01259 0.96119 -1.18997 3.05193 -0.00907 3.12712 -3.08120 0.05499 3.08416 -0.04289 1.41475 -1.81581 0.00251 3.13899 0.00981 -3.12610 -0.00776 3.13904 -2.21837 0.90963 -0.08508 3.04292 1.99511 -1.16007 -1.17983 1.94664 0.83254 -2.32418 2.96629 -0.19043 3.11392 -0.01959 -0.01284 3.13683 -3.11526 0.01284 0.01146 3.13956 0.00071 -3.13935 3.13428 -0.00578 0.00199 3.13297 -3.12618 0.00481 -0.06257 3.08473 -3.11624 0.03106 -3.10377 0.06422 -0.04644 3.12155 -3.12881 0.01333 0.01125 -3.12980 3.12747 -0.01466 -0.00350 3.13755 -3.13428 -0.00424 0.00169 3.13173 0.02869 -3.11295 -3.13976 0.00179 3.12172 -0.02080 -0.00823 3.13244 -3.13659 0.00593 0.00504 -3.13562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.000935 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.185083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7688 1.7646 1.8499 1.7698 1.3621 1.4594 1.345 1.271 1.4035 1.3201 1.3256 1.3637 1.5286 1.0902 1.0898 1.5054 1.0916 1.0884 1.3999 1.3975 1.3916 1.0846 1.3942 1.0821 1.4012 1.402 1.3922 1.0826 1.3895 1.0826 1.079 1.3915 1.3877 1.083 1.3879 1.0814 1.3917 1.0821 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.8956 121.8905 109.6261 128.364 123.2794 102.5559 102.7415 111.641 109.2714 107.3061 111.0617 109.3444 108.0804 112.5427 103.086 108.3384 111.544 112.1217 108.7562 120.5872 112.9319 126.4763 120.4812 120.7435 118.7698 121.0789 119.8149 119.1046 121.0173 119.722 119.2563 123.0408 119.0073 117.7638 118.7174 120.6817 120.6009 118.7754 120.5547 120.667 110.2419 122.795 126.9622 119.861 118.2922 121.8459 121.4095 118.4046 120.1686 119.1243 119.243 121.6327 118.4514 120.3808 121.1644 118.948 120.3286 120.7234 118.9523 119.5172 121.5305 114.8315 121.7296 123.4382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -68.5261 171.1636 56.0241 -10.8364 168.4365 176.5598 0.2212 -120.5213 116.2286 -0.7272 55.079 -68.1711 174.8731 -0.5178 179.1663 -176.5524 3.1317 176.6968 -2.4705 81.0744 -104.0248 0.142 179.8523 0.5588 -179.1088 -0.4414 179.8538 -127.1055 52.1161 -4.8782 174.3435 114.3089 -66.4694 -67.6054 111.5288 47.6993 -133.1665 169.9517 -10.9141 178.4176 -1.1192 -0.7335 179.7297 -178.4938 0.7333 0.655 179.882 0.0405 -179.8709 179.5805 -0.3309 0.1135 179.5055 -179.1171 0.2749 -3.5902 176.7414 -178.5507 1.781 -177.8312 3.6812 -2.6612 178.8512 -179.2693 0.7619 0.6422 -179.3266 179.1932 -0.838 -0.1981 179.7707 -179.5779 -0.2357 0.0954 179.4376 1.644 -178.3583 -179.8947 0.103 178.8614 -1.1907 -0.4754 179.4725 -179.7131 0.3393 0.2892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0525664546 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.457935 0.000000 5.365958 9.642488 0.000000 4.577712 6.912254 8.467234 0.000000 3.858715 7.925874 5.989639 3.927423 0.000000 3.015861 6.531912 5.900980 2.622294 2.952250 0.000000 3.606650 8.941889 5.251063 5.024432 1.335316 3.679189 0.000000 5.412866 7.757397 5.395418 5.726891 2.170606 4.341810 2.244363 0.000000 3.502993 7.956281 6.885427 2.699034 1.438174 2.503761 2.430368 3.566023 0.000000 5.111872 6.009837 8.576961 1.816641 5.165009 2.847845 6.192075 6.682145 4.163051 0.000000 3.309738 6.961048 6.788802 1.751159 2.462940 1.260581 3.440994 4.266520 1.515575 2.772520 0.000000 5.925296 4.511272 8.458248 2.764175 5.377282 3.152760 6.475313 6.460618 4.693516 1.498590 3.329008 0.000000 7.095498 3.984284 9.470130 3.330501 5.921908 4.234421 7.144181 6.841172 5.281666 2.508299 4.150455 1.392427 0.000000 5.873600 3.986732 7.597029 3.783127 5.566617 3.123599 6.508373 6.329233 5.166024 2.515090 3.770048 1.390272 2.393478 0.000000 2.702830 6.987340 4.518173 3.963920 2.882982 1.387081 3.157805 3.800023 3.034627 4.176203 2.366475 4.296716 5.365005 3.901132 0.000000 8.048062 2.699927 9.699454 4.590409 6.571044 5.067906 7.774119 7.083673 6.184836 3.788700 5.136837 2.418799 1.385084 2.775232 5.986293 0.000000 6.987358 2.699631 7.865244 4.933001 6.251519 4.178183 7.190785 6.587220 6.087280 3.794676 4.833861 2.418151 2.773581 1.387740 4.708942 2.412889 0.000000 4.955873 7.152685 6.050177 4.478773 1.334896 3.452284 2.185328 1.308738 2.489406 5.528391 3.151139 5.378501 5.719825 5.449561 3.310309 6.102396 5.848693 0.000000 1.727665 8.340584 3.976501 4.782130 3.343336 2.441122 3.092109 4.329928 3.514241 5.112495 3.184592 5.490802 6.632374 5.123074 1.395438 7.337556 5.997679 4.074037 0.000000 3.984266 6.282492 3.982656 4.881708 3.424672 2.401161 3.673647 3.509318 3.966225 4.898560 3.375812 4.587438 5.510250 3.880002 1.394671 5.810236 4.281632 3.315519 2.387466 0.000000 7.985818 1.733496 8.941626 5.249117 6.709173 5.028861 7.782726 6.951405 6.531289 4.276352 5.412826 2.777783 2.388825 2.389965 5.688492 1.386905 1.384565 6.151552 7.044391 5.252947 0.000000 2.684100 8.995316 2.692865 6.141883 4.166238 3.706254 3.560214 4.584727 4.665585 6.405166 4.500069 6.643573 7.771896 6.082077 2.428841 8.334846 6.774011 4.714111 1.384812 2.772674 7.873386 0.000000 4.492858 7.110695 2.701311 6.214923 4.214081 3.675584 4.060326 3.787866 5.004430 6.234587 4.630558 5.912518 6.828691 5.073350 2.422476 7.013304 5.303791 4.049680 2.765256 1.382071 6.306560 2.409882 0.000000 3.967884 8.438552 1.731274 6.739411 4.527022 4.170213 4.001505 4.320357 5.287047 6.872429 5.074558 6.809478 7.842934 6.049378 2.786901 8.180510 6.466329 4.685467 2.383042 2.387469 7.541381 1.382979 1.385851 0.000000 4.633268 8.789249 4.837844 5.919564 2.056533 4.372941 1.306393 1.347894 3.446090 6.957501 4.314888 6.986084 7.559004 6.856307 3.639824 7.975147 7.308059 2.065680 3.721204 3.659918 7.845449 3.834883 3.751727 3.833225 0.000000 4.513075 8.037832 7.884710 2.657735 2.069352 3.316442 3.167230 3.971773 1.090575 4.345982 2.148810 4.851727 5.174902 5.546173 4.023372 6.087024 6.409787 2.795696 4.600337 4.835671 6.636565 5.742812 5.920565 6.303263 4.055304 0.000000 2.971914 8.946114 6.979254 3.182278 2.057762 3.011082 2.503052 4.204490 1.090064 4.655825 2.141572 5.427535 6.127745 5.901055 3.404447 7.125169 6.931493 3.330397 3.460516 4.530952 7.470927 4.586672 5.434640 5.447160 3.742813 1.752656 0.000000 5.904295 6.479407 9.630518 2.333983 6.073119 3.897506 7.121734 7.667938 4.952436 1.091093 3.681220 2.147558 2.758545 3.290324 5.235164 4.090256 4.470451 6.469663 6.094404 5.988084 4.775235 7.405810 7.318776 7.929781 7.942943 4.984158 5.361029 0.000000 4.471314 6.502309 8.031462 2.403424 5.288906 2.610497 6.135449 6.833595 4.332918 1.088547 2.870829 2.157929 3.415082 2.637220 3.795440 4.571190 4.020282 5.784281 4.548978 4.628625 4.796313 5.806290 5.872581 6.362385 6.945393 4.747449 4.657675 1.759222 0.000000 7.436214 4.830302 10.240689 3.190583 6.146400 4.731784 7.421689 7.237471 5.348165 2.715022 4.370591 2.150180 1.083245 3.379978 5.970840 2.130427 3.856763 6.031390 7.172358 6.270745 3.366221 8.390845 7.624184 8.574003 7.929696 5.045951 6.145173 2.649560 3.764883 0.000000 5.190498 4.833259 6.905725 3.990356 5.519338 2.785537 6.288225 6.348950 5.140629 2.723813 3.701211 2.145013 3.377469 1.081232 3.373381 3.856428 2.133710 5.564616 4.438314 3.454514 3.366437 5.340965 4.555704 5.379733 6.689520 5.706438 5.733181 3.572003 2.396217 4.280188 0.000000 8.985687 2.850679 10.605498 5.278645 7.219955 6.005608 8.466826 7.638286 6.851347 4.651238 5.941806 3.396775 2.143645 3.856466 6.932455 1.081245 3.393869 6.662293 8.293479 6.726710 2.150775 9.291197 7.907977 9.107712 8.619094 6.609368 7.820476 4.813595 5.520722 2.451675 4.937665 0.000000 7.235360 2.851803 7.426513 5.800418 6.693209 4.627891 7.490989 6.799128 6.691294 4.659118 5.468670 3.395496 3.854971 2.145056 4.872425 3.394609 1.081397 6.241232 6.081059 4.218301 2.149145 6.660245 5.006775 6.186554 7.490552 7.128511 7.501767 5.380978 4.696360 4.938159 2.455633 4.290130 0.000000 5.610878 6.341287 6.812122 4.190867 2.124933 3.570167 3.211668 2.135605 2.812336 5.157050 3.193383 4.819843 4.942241 4.993074 3.735577 5.226826 5.275999 1.078930 4.743142 3.640186 5.376605 5.497562 4.552660 5.398514 3.124245 2.834361 3.826113 6.044572 5.589281 5.226053 5.310485 5.696972 5.773818 0.000000 4.839958 5.236193 4.836943 4.752805 3.713558 2.611434 4.252529 3.633637 4.196881 4.634053 3.483253 4.019539 4.772979 3.255630 2.138183 4.895271 3.418200 3.298316 3.368307 1.082084 4.277024 3.854671 2.135905 3.369074 4.143257 4.888464 4.956840 5.706057 4.553386 5.598871 3.090375 5.776908 3.393805 3.300255 0.000000 2.819905 10.060641 2.845906 6.873325 4.870881 4.579768 4.066989 5.350138 5.316809 7.193927 5.275593 7.565765 8.730268 7.046625 3.404346 9.354606 7.794447 5.548854 2.142911 3.853694 8.917774 1.081050 3.392692 2.149217 4.407372 6.392763 5.037549 8.143575 6.525869 9.307046 6.253248 10.317941 7.671156 6.404938 4.935659 0.000000 5.573778 6.869385 2.858095 6.990627 4.945091 4.536543 4.830806 4.093646 5.841151 6.923091 5.474244 6.396330 7.191597 5.443328 3.396915 7.170501 5.398865 4.520845 3.846159 2.137085 6.323351 3.391835 1.080925 2.151242 4.279192 6.676848 6.365698 8.003376 6.631458 8.048945 5.027136 8.007962 4.950302 4.912627 2.456446 4.290218 0.000000 5.092495 9.593978 4.456223 6.936415 3.095304 5.245621 2.083009 2.136968 4.433442 7.929257 5.291747 7.958744 8.575275 7.731763 4.333168 8.949674 8.139262 3.106630 4.164930 4.250292 8.732132 3.927226 3.995729 3.824324 1.078253 5.068206 4.583201 8.929052 7.839310 8.982189 7.487679 9.604268 8.219454 4.136457 4.836339 4.314516 4.425859 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2273121 0.1110917 0.0943383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.417483 0.000000 5.422985 9.220356 0.000000 4.756154 6.948297 8.500914 0.000000 4.320815 7.230664 5.968747 3.842244 0.000000 3.064907 6.490571 5.958755 2.652765 3.024602 0.000000 4.314522 8.075290 5.121536 5.079153 1.362131 3.825651 0.000000 6.066594 6.456928 5.785761 5.495443 2.190873 4.460880 2.261522 0.000000 3.638526 7.700270 6.695956 2.752679 1.459425 2.502437 2.466932 3.610894 0.000000 5.368876 6.056932 8.725663 1.849929 5.055607 2.900299 6.239751 6.347703 4.218630 0.000000 3.436856 6.863397 6.772683 1.769845 2.472250 1.271019 3.542356 4.261326 1.528608 2.811469 0.000000 6.087316 4.551995 8.474388 2.797084 5.065642 3.173960 6.244016 5.843253 4.639159 1.505383 3.311185 0.000000 7.234393 4.023033 9.358757 3.370129 5.450108 4.249308 6.707449 5.930712 5.177548 2.522627 4.114263 1.399850 0.000000 5.960453 4.025053 7.607033 3.800915 5.253007 3.107384 6.235839 5.757537 5.066414 2.523884 3.722958 1.397484 2.407407 0.000000 2.743138 6.808164 4.556701 3.990108 2.961554 1.403468 3.270555 4.070622 2.950860 4.251997 2.354331 4.293696 5.316018 3.862645 0.000000 8.114840 2.732011 9.456864 4.619958 5.960118 5.053017 7.121605 5.930346 6.001822 3.807867 5.063111 2.430511 1.391609 2.791059 5.873912 0.000000 6.994798 2.731414 7.711709 4.947825 5.780887 4.132381 6.677316 5.756918 5.907710 3.810276 4.750085 2.429959 2.789862 1.394192 4.589577 2.428547 0.000000 5.434311 6.197291 6.304363 4.195303 1.345010 3.518292 2.212504 1.325576 2.524995 5.157222 3.095697 4.793821 4.908576 4.932364 3.506491 5.145644 5.170142 0.000000 1.761628 8.159525 4.012229 4.861984 3.587457 2.465286 3.463602 4.846556 3.470107 5.275136 3.213902 5.551703 6.637994 5.135347 1.401221 7.261495 5.908290 4.438960 0.000000 4.031827 5.965320 4.020322 4.849547 3.288005 2.417352 3.460992 3.558023 3.797539 4.901021 3.316099 4.498104 5.346810 3.776375 1.401986 5.567453 4.068804 3.348041 2.399836 0.000000 7.986680 1.768819 8.665690 5.261015 6.094125 4.980412 7.088476 5.828814 6.308614 4.288357 5.311036 2.783247 2.395094 2.395715 5.536702 1.392171 1.389473 5.254287 6.917304 4.977318 0.000000 2.713522 8.729018 2.722422 6.206000 4.335173 3.737893 3.802542 5.141540 4.556496 6.573630 4.506877 6.694503 7.740554 6.097131 2.440734 8.202175 6.660327 5.084124 1.391480 2.789370 7.693187 0.000000 4.540503 6.697053 2.733267 6.188107 4.069709 3.699532 3.779751 3.915246 4.798615 6.270985 4.571096 5.837858 6.649144 4.993611 2.432888 6.726763 5.081032 4.136248 2.779020 1.387660 5.986419 2.425596 0.000000 4.002465 8.065465 1.764641 6.749039 4.516699 4.194163 3.924813 4.702363 5.099662 6.978102 5.036040 6.795228 7.724243 6.019862 2.792212 7.950218 6.292341 4.928089 2.388051 2.394147 7.273413 1.387942 1.391710 0.000000 5.415525 7.608251 4.998083 5.865864 2.092845 4.541041 1.320141 1.363694 3.498653 6.856580 4.391703 6.577315 6.881080 6.438814 3.877284 7.038051 6.604020 2.100999 4.262330 3.566966 6.887449 4.354495 3.646705 4.040185 0.000000 4.512311 8.044285 7.733753 2.683170 2.090175 3.363073 3.145568 4.053868 1.090242 4.409248 2.173270 4.910765 5.228386 5.586726 4.003832 6.114961 6.428979 2.899677 4.538920 4.796542 6.642457 5.627817 5.825049 6.167945 4.085431 0.000000 2.925265 8.633291 6.438019 3.427271 2.064887 2.873985 2.505945 4.224863 1.089770 4.862573 2.151242 5.452295 6.133636 5.786854 3.061043 7.000357 6.698359 3.352071 3.110377 4.103170 7.232916 4.138879 4.922592 4.918517 3.761090 1.764565 0.000000 6.209378 6.550147 9.807622 2.351208 5.946952 3.951092 7.176963 7.264830 5.016899 1.091574 3.718815 2.159758 2.771746 3.318076 5.321107 4.118655 4.509025 6.033513 6.286618 5.991499 4.806963 7.609221 7.361840 8.058438 7.816718 5.024179 5.647185 0.000000 4.770651 6.550365 8.306451 2.423612 5.319102 2.673101 6.358654 6.710289 4.432361 1.088418 2.933610 2.164453 3.429268 2.644995 3.930611 4.591005 4.035489 5.588788 4.786325 4.709646 4.809095 6.073285 6.011633 6.578548 7.055346 4.808765 4.875773 1.772069 0.000000 7.612084 4.872272 10.137146 3.239736 5.699370 4.762567 7.026649 6.337109 5.281938 2.726197 4.356313 2.155395 1.084604 3.393031 5.941574 2.140385 3.874448 5.222457 7.203002 6.123329 3.376525 8.380053 7.455915 8.468266 7.280935 5.111729 6.249506 2.646765 3.775177 0.000000 5.284875 4.873506 7.050095 3.996746 5.352517 2.769424 6.197297 6.038772 5.080160 2.726667 3.669866 2.150242 3.390492 1.082142 3.387428 3.873172 2.142305 5.255429 4.504781 3.450202 3.375202 5.442718 4.601075 5.466847 6.512957 5.742417 5.623325 3.596782 2.398884 4.291074 0.000000 9.047703 2.870497 10.290181 5.316231 6.545886 5.993234 7.717539 6.339443 6.655378 4.676969 5.868829 3.412893 2.155487 3.873654 6.806111 1.082609 3.407672 5.617014 8.196680 6.457534 2.155146 9.120307 7.572082 8.825115 7.543992 6.637451 7.699844 4.847173 5.545914 2.471648 4.955763 0.000000 7.198735 2.871759 7.262881 5.811875 6.248317 4.571662 6.971979 6.043021 6.498793 4.679046 5.380590 3.411298 3.872454 2.156474 4.740489 3.408549 1.082599 5.650314 5.963330 4.009630 2.153399 6.521210 4.781944 5.999913 6.806723 7.138128 7.202598 5.427198 4.717990 4.957032 2.473437 4.300186 0.000000 5.941761 5.493243 7.125325 3.744823 2.132006 3.571684 3.239372 2.154409 2.845698 4.579791 3.060992 4.082011 3.980423 4.393991 3.903724 4.197481 4.596242 1.079012 5.026407 3.751462 4.483419 5.821219 4.735446 5.671851 3.159442 3.000819 3.854542 5.369267 5.180165 4.241351 4.909245 4.604192 5.229536 0.000000 4.882889 4.900046 4.879926 4.668728 3.449165 2.613150 3.901591 3.397250 4.013853 4.545269 3.393169 3.847618 4.532810 3.082015 2.140789 4.588625 3.149219 3.118510 3.378017 1.082996 3.946640 3.872319 2.146850 3.380687 3.812470 4.876903 4.568425 5.605748 4.534163 5.375364 3.025695 5.453745 3.159148 3.250761 0.000000 2.841445 9.803995 2.869330 6.962521 5.107980 4.613431 4.431393 6.000342 5.234809 7.401660 5.299831 7.647847 8.729929 7.085500 3.417351 9.246708 7.700403 5.977778 2.151227 3.870778 8.757295 1.081429 3.408284 2.156235 5.060724 6.262257 4.628902 8.399383 6.834419 9.330699 6.374387 10.169965 7.545823 6.765357 4.953706 0.000000 5.622570 6.370771 2.878347 6.940954 4.707094 4.564176 4.396498 4.037795 5.609391 6.927930 5.402174 6.288430 6.961261 5.345737 3.411603 6.821119 5.145620 4.500516 3.861107 2.147788 5.946080 3.405384 1.082093 2.155586 3.943493 6.578581 5.836097 8.006726 6.744659 7.824366 5.070944 7.595316 4.704076 5.047704 2.478329 4.302587 0.000000 5.975795 8.262635 4.651532 6.917786 3.133098 5.433841 2.098514 2.154987 4.486031 7.869946 5.389689 7.556889 7.875065 7.310060 4.585844 7.947670 7.384633 3.142201 4.768412 4.148592 7.693295 4.548315 3.864670 4.075303 1.078575 5.082307 4.600215 8.851509 8.012540 8.314704 7.330559 8.437084 7.469418 4.172252 4.485244 5.126285 4.005236 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2165387 0.1178252 0.0993115 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2711.2896873598 38 38 38 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 -0.0484532312 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 685 A 660 A 660 1069 685 105 105 2746.2676608355 38 38 38 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 -0.0531981739 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 685 A 660 A 660 1069 685 105 105 2741.9250311969 38 38 38 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 -0.0517221496 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 685 A 660 A 660 1069 685 105 105 2714.0495477327 38 38 38 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 -0.0500953629 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 685 A 660 A 660 1069 685 105 105 2741.0264234674 38 38 38 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 -0.0513533191 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 685 A 660 A 660 1069 685 105 105 2731.8745764197 38 38 38 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 -0.0511007722 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 685 A 660 A 660 1069 685 105 105 2743.4792036093 38 38 38 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 -0.0517156897 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 685 A 660 A 660 1069 685 105 105 2752.5204018139 38 38 38 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 -0.0523467202 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 685 A 660 A 660 1069 685 105 105 2750.6283285841 38 38 38 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 -0.0522057833 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 685 A 660 A 660 1069 685 105 105 2748.2114903578 38 38 38 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 -0.0518653631 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 685 A 660 A 660 1069 685 105 105 2748.5555017895 38 38 38 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 -0.0519071489 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 685 A 660 A 660 1069 685 105 105 2753.6370323356 38 38 38 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 -0.0521951573 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 685 A 660 A 660 1069 685 105 105 2763.3006540664 38 38 38 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 -0.0527833567 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 685 A 660 A 660 1069 685 105 105 2759.4929361798 38 38 38 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 -0.0525587474 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 685 A 660 A 660 1069 685 105 105 2761.2131347652 38 38 38 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 -0.0526576265 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 685 A 660 A 660 1069 685 105 105 2757.4197159800 38 38 38 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 -0.0524324347 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 685 A 660 A 660 1069 685 105 105 2763.0102932174 38 38 38 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 -0.0527568661 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 685 A 660 A 660 1069 685 105 105 2762.2132849629 38 38 38 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 -0.0526987587 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 685 A 660 A 660 1069 685 105 105 2761.6032799086 38 38 38 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 -0.0526693364 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 685 A 660 A 660 1069 685 105 105 2761.9428277013 38 38 38 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 -0.0526765610 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 685 A 660 A 660 1069 685 105 105 2762.1417233734 38 38 38 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 -0.0526881113 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 685 A 660 A 660 1069 685 105 105 2762.4092373656 38 38 38 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 -0.0526959771 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 685 A 660 A 660 1069 685 105 105 2763.2190091132 38 38 38 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 -0.0527299147 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 685 A 660 A 660 1069 685 105 105 2764.1847923756 38 38 38 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 -0.0527733039 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 685 A 660 A 660 1069 685 105 105 2764.3261056414 38 38 38 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 -0.0527802667 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.52D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19563017418 -2653.41180694849 -0.216176774314 -2653.73586528582 -0.324058337324 -2653.76828000419 -0.032414718374 -2653.79097511669 -0.022695112498 -2653.79145284147 -0.000477724779 -2653.79155271336 -0.000099871898 -2653.79156113637 -0.000008423003 -2653.79156201069 -0.000000874321 -2653.79156220184 -0.000000191152 -2653.79156220919 -0.000000007352 -2653.79156221061 -0.000000001418 -2653.79156221093 -0.000000000322 -2653.79156221089 0.000000000037 -2653.79156221074 0.000000000152 -2653.79156221 15 2.647033181058e+03 -1.180060112247e+04 3.730262598360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -1.65373874e+00 -1.90291510e+00 -3.33341900e-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 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000338838 -0.009211737 0.012251072 0.003391681 0.008638857 -0.012151202 -0.011200400 0.010090116 -0.000141980 0.002893129 -0.012479189 0.000434127 0.009901106 -0.006248673 -0.000740380 0.005486325 0.006841202 0.001662718 -0.011585680 -0.002455317 0.013958166 -0.004666196 0.008030764 -0.012108206 0.001986004 -0.007584336 0.003636080 0.005305061 0.003246641 0.005020888 -0.001790447 -0.005279225 -0.000547672 0.001088790 -0.000207154 0.002267340 0.001866112 -0.004350565 -0.000917565 -0.001994409 0.002933461 0.003755535 -0.000103045 0.001376635 -0.001267293 0.002436733 -0.003044872 -0.003509802 -0.001691790 0.004850084 0.001097487 0.014292269 -0.004006183 -0.009005082 -0.001018084 0.005455339 -0.003130952 0.003302911 0.002283062 -0.004163368 -0.001929986 -0.004369469 0.006025193 -0.003588087 0.000328382 0.004116908 0.001266052 0.002864679 -0.004194203 0.005328412 -0.005156430 0.000233740 -0.017396277 0.007259133 -0.001672265 0.000132536 -0.000007797 -0.000901210 -0.000510714 0.000804733 0.000694262 0.000603015 -0.001044147 -0.000355333 -0.001134281 0.000296488 -0.000099037 0.000131754 -0.001022961 0.000409189 -0.000720591 -0.000066059 0.000692675 0.000569873 0.000106236 -0.001205997 -0.000055606 0.001033584 -0.000604913 0.000707754 -0.000223704 0.000988810 0.000722969 -0.000810920 -0.000367324 -0.000443843 -0.000141583 0.000303817 -0.000695893 0.000871953 -0.000604546 -0.000548316 0.000398970 0.000140326 0.017396277 0.005001339 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79715080099 -2653.79715935906 -0.000008558078 -2653.79715936028 -0.000000001212 -2653.79715944440 -0.000000084126 -2653.79715944814 -0.000000003736 -2653.79715944927 -0.000000001132 -2653.79715944924 0.000000000027 -2653.79715944945 -0.000000000212 -2653.79715944938 0.000000000071 -2653.79715944951 -0.000000000128 -2653.79715945 10 2.646223519522e+03 -1.178922550582e+04 3.724925509817e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT316200.800S Thu Jul 22 19:58:33 2021 -1.52966732e+00 -2.08406114e+00 -3.28696547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7971594 2.155E-9 6.9E-6 -1.125138,9.0403266,-7.9151886,-5.933253,3.2636239,2.0794963 C01 [X(C17H13Cl3N4S1)] 1.8383403 -1.6713106 0.7864225 -0.000005618 0.000003935 -0.000000920 0.000000746 0.000004227 -0.000001497 -0.000005865 -0.000000453 -0.000002050 0.000000300 0.000005644 0.000004950 -0.000010148 -0.000010486 -0.000019925 -0.000003160 0.000009735 -0.000020872 0.000015276 -0.000007467 0.000001815 -0.000007297 -0.000006189 0.000004886 0.000000361 0.000011589 0.000011617 0.000007110 0.000011850 0.000004465 0.000001073 -0.000027176 -0.000000282 0.000003902 -0.000007058 -0.000002124 -0.000001202 0.000002134 0.000008952 -0.000001841 0.000008241 0.000001599 -0.000011461 -0.000003996 0.000028785 0.000001342 0.000005342 -0.000003111 -0.000001734 0.000004103 0.000002096 0.000005787 0.000010967 0.000007739 0.000002974 -0.000009829 -0.000008177 0.000000660 0.000001965 -0.000004668 0.000000419 -0.000004433 0.000007020 -0.000002719 0.000006264 -0.000002006 -0.000000568 -0.000000331 -0.000006162 0.000000419 -0.000009203 0.000001708 0.000009030 0.000007434 -0.000013308 -0.000000350 -0.000002387 -0.000000440 0.000006868 -0.000000236 0.000002333 -0.000000939 -0.000001571 0.000001981 -0.000000677 -0.000000214 -0.000000319 0.000003045 0.000002692 0.000002869 -0.000000141 0.000000604 0.000000945 0.000002671 0.000004052 0.000003036 -0.000000128 0.000001064 0.000001697 -0.000001116 -0.000002020 -0.000005878 -0.000000406 -0.000001254 0.000000844 -0.000004395 -0.000003362 -0.000004446 -0.000002264 -0.000001164 -0.000000616 0.000000046 -0.000003014 -0.000002539 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization imibenconazole_cis CONF14 water EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF14/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7688 1.7646 1.8499 1.7698 1.3621 1.4594 1.345 1.271 1.4035 1.3201 1.3256 1.3637 1.5286 1.0902 1.0898 1.5054 1.0916 1.0884 1.3999 1.3975 1.3916 1.0846 1.3942 1.0821 1.4012 1.402 1.3922 1.0826 1.3895 1.0826 1.079 1.3915 1.3877 1.083 1.3879 1.0814 1.3917 1.0821 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.8956 121.8905 109.6261 128.364 123.2794 102.5559 102.7415 111.641 109.2714 107.3061 111.0617 109.3444 108.0804 112.5427 103.086 108.3384 111.544 112.1217 108.7562 120.5872 112.9319 126.4763 120.4812 120.7435 118.7698 121.0789 119.8149 119.1046 121.0173 119.722 119.2563 123.0408 119.0073 117.7638 118.7174 120.6817 120.6009 118.7754 120.5547 120.667 110.2419 122.795 126.9622 119.861 118.2922 121.8459 121.4095 118.4046 120.1686 119.1243 119.243 121.6327 118.4514 120.3808 121.1644 118.948 120.3286 120.7234 118.9523 119.5172 121.5305 114.8315 121.7296 123.4382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -68.5261 171.1636 56.0241 -10.8364 168.4365 176.5598 0.2212 -120.5213 116.2286 -0.7272 55.079 -68.1711 174.8731 -0.5178 179.1663 -176.5524 3.1317 176.6968 -2.4705 81.0744 -104.0248 0.142 179.8523 0.5588 -179.1088 -0.4414 179.8538 -127.1055 52.1161 -4.8782 174.3435 114.3089 -66.4694 -67.6054 111.5288 47.6993 -133.1665 169.9517 -10.9141 178.4176 -1.1192 -0.7335 179.7297 -178.4938 0.7333 0.655 179.882 0.0405 -179.8709 179.5805 -0.3309 0.1135 179.5055 -179.1171 0.2749 -3.5902 176.7414 -178.5507 1.781 -177.8312 3.6812 -2.6612 178.8512 -179.2693 0.7619 0.6422 -179.3266 179.1932 -0.838 -0.1981 179.7707 -179.5779 -0.2357 0.0954 179.4376 1.644 -178.3583 -179.8947 0.103 178.8614 -1.1907 -0.4754 179.4725 -179.7131 0.3393 0.2892 -179.6585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00295 0.00407 0.00808 0.00977 0.01422 0.01530 0.01689 0.01699 0.01727 0.01788 0.01940 0.01989 0.02193 0.02322 0.02375 0.02397 0.02459 0.02534 0.02565 0.02665 0.02720 0.02856 0.02873 0.02898 0.03101 0.03673 0.04100 0.04956 0.04997 0.05692 0.05960 0.07278 0.07298 0.08754 0.09048 0.09492 0.11195 0.11200 0.11216 0.11509 0.11619 0.11840 0.11998 0.12181 0.12452 0.12579 0.13908 0.14448 0.15071 0.15273 0.15474 0.16100 0.17558 0.18002 0.18218 0.18359 0.19074 0.19274 0.19363 0.19676 0.20432 0.20858 0.21504 0.22490 0.22656 0.24859 0.24894 0.25130 0.25291 0.26141 0.27653 0.29248 0.31618 0.31920 0.32478 0.33930 0.34034 0.34745 0.34993 0.35607 0.35799 0.36020 0.36160 0.36209 0.36254 0.36398 0.36860 0.37139 0.37315 0.37715 0.40183 0.41031 0.41737 0.41942 0.42328 0.44071 0.45940 0.46189 0.46297 0.46706 0.47099 0.49071 0.50317 0.50843 0.55075 0.56457 0.84484 Angle between quadratic step and forces= 67.53 degrees. 1 2 0.00022927 0.00000009 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.32899 3.34258 3.33469 3.49586 3.34452 2.57405 2.75791 2.54170 2.40188 2.65217 2.49471 2.50498 2.57701 2.88865 2.06026 2.05937 2.84476 2.06278 2.05681 2.64533 2.64086 2.62976 2.04960 2.63464 2.04495 2.64792 2.64937 2.63082 2.04584 2.62572 2.04582 2.03904 2.62952 2.62230 2.04657 2.62283 2.04360 2.62995 2.04486 2.03821 1.77841 2.12739 1.91334 2.24038 2.15163 1.78994 1.79318 1.94850 1.90715 1.87284 1.93839 1.90842 1.88636 1.96424 1.79919 1.89086 1.94681 1.95689 1.89815 2.10464 1.97103 2.20743 2.10279 2.10737 2.07292 2.11322 2.09117 2.07877 2.11215 2.08954 2.08142 2.14747 2.07707 2.05537 2.07201 2.10629 2.10488 2.07302 2.10408 2.10604 1.92408 2.14318 2.21591 2.09197 2.06459 2.12661 2.11900 2.06655 2.09734 2.07911 2.08118 2.12289 2.06737 2.10104 2.11472 2.07603 2.10013 2.10702 2.07611 2.08597 2.12111 2.00419 2.12458 2.15440 -1.19601 2.98737 0.97780 -0.18913 2.93977 3.08155 0.00386 -2.10349 2.02857 -0.01269 0.96131 -1.18981 3.05211 -0.00904 3.12704 -3.08142 0.05466 3.08394 -0.04312 1.41501 -1.81557 0.00248 3.13902 0.00975 -3.12604 -0.00770 3.13904 -2.21841 0.90960 -0.08514 3.04287 1.99507 -1.16011 -1.17994 1.94654 0.83251 -2.32419 2.96622 -0.19049 3.11397 -0.01953 -0.01280 3.13688 -3.11530 0.01280 0.01143 3.13953 0.00071 -3.13934 3.13427 -0.00578 0.00198 3.13296 -3.12618 0.00480 -0.06266 3.08472 -3.11630 0.03108 -3.10374 0.06425 -0.04645 3.12154 -3.12884 0.01330 0.01121 -3.12984 3.12751 -0.01463 -0.00346 3.13759 -3.13423 -0.00411 0.00167 3.13178 0.02869 -3.11294 -3.13976 0.00180 3.12172 -0.02078 -0.00830 3.13239 -3.13659 0.00592 0.00505 -3.13563 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -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 -0.00001 0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00007 -0.00006 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00004 -0.00004 -0.00001 -0.00001 -0.00007 0.00000 0.00003 0.00002 0.00002 0.00000 0.00008 -0.00008 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00011 -0.00010 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00005 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00033 0.00006 0.00016 0.00011 0.00012 -0.00031 -0.00035 -0.00035 -0.00009 0.00007 0.00033 0.00050 0.00018 0.00022 -0.00032 -0.00027 -0.00001 -0.00004 0.00008 -0.00009 -0.00004 -0.00001 0.00011 0.00007 0.00013 0.00009 0.00011 0.00008 0.00000 -0.00001 -0.00007 -0.00009 -0.00001 -0.00003 -0.00005 -0.00006 -0.00004 -0.00005 0.00005 0.00006 0.00003 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00013 0.00005 0.00008 -0.00000 -0.00008 -0.00006 -0.00002 -0.00000 0.00002 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00012 0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00005 0.00003 -0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00007 -0.00006 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00004 -0.00004 -0.00001 -0.00001 -0.00007 0.00000 0.00003 0.00002 0.00002 0.00000 0.00008 -0.00008 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00011 -0.00010 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00005 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00033 0.00006 0.00016 0.00011 0.00012 -0.00031 -0.00035 -0.00035 -0.00009 0.00007 0.00033 0.00050 0.00018 0.00022 -0.00032 -0.00027 -0.00001 -0.00004 0.00008 -0.00009 -0.00004 -0.00001 0.00011 0.00007 0.00013 0.00009 0.00011 0.00008 0.00000 -0.00001 -0.00007 -0.00009 -0.00001 -0.00003 -0.00005 -0.00006 -0.00004 -0.00005 0.00005 0.00006 0.00003 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00013 0.00005 0.00008 -0.00000 -0.00008 -0.00006 -0.00002 -0.00000 0.00002 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00012 0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00005 0.00003 -0.00000 0.00002 0.00000 0.00002 3.32898 3.34261 3.33471 3.49591 3.34450 2.57403 2.75796 2.54171 2.40190 2.65217 2.49472 2.50498 2.57698 2.88863 2.06026 2.05936 2.84475 2.06278 2.05680 2.64532 2.64088 2.62977 2.04960 2.63463 2.04495 2.64790 2.64940 2.63081 2.04583 2.62573 2.04581 2.03903 2.62954 2.62229 2.04656 2.62281 2.04360 2.62996 2.04486 2.03821 1.77848 2.12733 1.91333 2.24042 2.15166 1.78995 1.79319 1.94849 1.90714 1.87287 1.93843 1.90838 1.88635 1.96423 1.79912 1.89086 1.94684 1.95692 1.89818 2.10464 1.97111 2.20735 2.10281 2.10735 2.07293 2.11322 2.09117 2.07877 2.11215 2.08953 2.08143 2.14758 2.07697 2.05536 2.07200 2.10630 2.10488 2.07301 2.10409 2.10604 1.92408 2.14322 2.21587 2.09202 2.06456 2.12660 2.11902 2.06652 2.09735 2.07910 2.08117 2.12291 2.06738 2.10104 2.11471 2.07601 2.10015 2.10702 2.07610 2.08597 2.12112 2.00417 2.12458 2.15442 -1.19601 2.98739 0.97783 -0.18912 2.93975 3.08122 0.00392 -2.10334 2.02869 -0.01257 0.96100 -1.19016 3.05176 -0.00913 3.12712 -3.08109 0.05515 3.08412 -0.04290 1.41469 -1.81584 0.00247 3.13897 0.00983 -3.12613 -0.00775 3.13903 -2.21830 0.90967 -0.08501 3.04296 1.99518 -1.16003 -1.17993 1.94653 0.83244 -2.32428 2.96621 -0.19051 3.11392 -0.01960 -0.01284 3.13683 -3.11526 0.01286 0.01146 3.13958 0.00071 -3.13935 3.13429 -0.00577 0.00198 3.13298 -3.12619 0.00480 -0.06253 3.08477 -3.11621 0.03108 -3.10382 0.06419 -0.04647 3.12154 -3.12882 0.01333 0.01125 -3.12980 3.12748 -0.01466 -0.00350 3.13754 -3.13428 -0.00424 0.00169 3.13174 0.02870 -3.11293 -3.13976 0.00179 3.12170 -0.02082 -0.00824 3.13242 -3.13659 0.00594 0.00505 -3.13561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001066 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.450428e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7688 1.7646 1.8499 1.7698 1.3621 1.4594 1.345 1.271 1.4035 1.3201 1.3256 1.3637 1.5286 1.0902 1.0898 1.5054 1.0916 1.0884 1.3999 1.3975 1.3916 1.0846 1.3942 1.0821 1.4012 1.402 1.3922 1.0826 1.3895 1.0826 1.079 1.3915 1.3877 1.083 1.3879 1.0814 1.3917 1.0821 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.8956 121.8905 109.6261 128.364 123.2794 102.5559 102.7415 111.641 109.2714 107.3061 111.0617 109.3444 108.0804 112.5427 103.086 108.3384 111.544 112.1217 108.7562 120.5872 112.9319 126.4763 120.4812 120.7435 118.7698 121.0789 119.8149 119.1046 121.0173 119.722 119.2563 123.0408 119.0073 117.7638 118.7174 120.6817 120.6009 118.7754 120.5547 120.667 110.2419 122.795 126.9622 119.861 118.2922 121.8459 121.4095 118.4046 120.1686 119.1243 119.243 121.6327 118.4514 120.3808 121.1644 118.948 120.3286 120.7234 118.9523 119.5172 121.5305 114.8315 121.7296 123.4382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -68.5261 171.1636 56.0241 -10.8364 168.4365 176.5598 0.2212 -120.5213 116.2286 -0.7272 55.079 -68.1711 174.8731 -0.5178 179.1663 -176.5524 3.1317 176.6968 -2.4705 81.0744 -104.0248 0.142 179.8523 0.5588 -179.1088 -0.4414 179.8538 -127.1055 52.1161 -4.8782 174.3435 114.3089 -66.4694 -67.6054 111.5288 47.6993 -133.1665 169.9517 -10.9141 178.4176 -1.1192 -0.7335 179.7297 -178.4938 0.7333 0.655 179.882 0.0405 -179.8709 179.5805 -0.3309 0.1135 179.5055 -179.1171 0.2749 -3.5902 176.7414 -178.5507 1.781 -177.8312 3.6812 -2.6612 178.8512 -179.2693 0.7619 0.6422 -179.3266 179.1932 -0.838 -0.1981 179.7707 -179.5779 -0.2357 0.0954 179.4376 1.644 -178.3583 -179.8947 0.103 178.8614 -1.1907 -0.4754 179.4725 -179.7131 0.3393 0.2892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 685 A 660 A 660 1069 685 105 105 2764.3261056414 38 38 38 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 -0.0527802667 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.417483 0.000000 5.422985 9.220356 0.000000 4.756154 6.948297 8.500914 0.000000 4.320815 7.230664 5.968747 3.842244 0.000000 3.064907 6.490571 5.958755 2.652765 3.024602 0.000000 4.314522 8.075290 5.121536 5.079153 1.362131 3.825651 0.000000 6.066594 6.456928 5.785761 5.495443 2.190873 4.460880 2.261522 0.000000 3.638526 7.700270 6.695956 2.752679 1.459425 2.502437 2.466932 3.610894 0.000000 5.368876 6.056932 8.725663 1.849929 5.055607 2.900299 6.239751 6.347703 4.218630 0.000000 3.436856 6.863397 6.772683 1.769845 2.472250 1.271019 3.542356 4.261326 1.528608 2.811469 0.000000 6.087316 4.551995 8.474388 2.797084 5.065642 3.173960 6.244016 5.843253 4.639159 1.505383 3.311185 0.000000 7.234393 4.023033 9.358757 3.370129 5.450108 4.249308 6.707449 5.930712 5.177548 2.522627 4.114263 1.399850 0.000000 5.960453 4.025053 7.607033 3.800915 5.253007 3.107384 6.235839 5.757537 5.066414 2.523884 3.722958 1.397484 2.407407 0.000000 2.743138 6.808164 4.556701 3.990108 2.961554 1.403468 3.270555 4.070622 2.950860 4.251997 2.354331 4.293696 5.316018 3.862645 0.000000 8.114840 2.732011 9.456864 4.619958 5.960118 5.053017 7.121605 5.930346 6.001822 3.807867 5.063111 2.430511 1.391609 2.791059 5.873912 0.000000 6.994798 2.731414 7.711709 4.947825 5.780887 4.132381 6.677316 5.756918 5.907710 3.810276 4.750085 2.429959 2.789862 1.394192 4.589577 2.428547 0.000000 5.434311 6.197291 6.304363 4.195303 1.345010 3.518292 2.212504 1.325576 2.524995 5.157222 3.095697 4.793821 4.908576 4.932364 3.506491 5.145644 5.170142 0.000000 1.761628 8.159525 4.012229 4.861984 3.587457 2.465286 3.463602 4.846556 3.470107 5.275136 3.213902 5.551703 6.637994 5.135347 1.401221 7.261495 5.908290 4.438960 0.000000 4.031827 5.965320 4.020322 4.849547 3.288005 2.417352 3.460992 3.558023 3.797539 4.901021 3.316099 4.498104 5.346810 3.776375 1.401986 5.567453 4.068804 3.348041 2.399836 0.000000 7.986680 1.768819 8.665690 5.261015 6.094125 4.980412 7.088476 5.828814 6.308614 4.288357 5.311036 2.783247 2.395094 2.395715 5.536702 1.392171 1.389473 5.254287 6.917304 4.977318 0.000000 2.713522 8.729018 2.722422 6.206000 4.335173 3.737893 3.802542 5.141540 4.556496 6.573630 4.506877 6.694503 7.740554 6.097131 2.440734 8.202175 6.660327 5.084124 1.391480 2.789370 7.693187 0.000000 4.540503 6.697053 2.733267 6.188107 4.069709 3.699532 3.779751 3.915246 4.798615 6.270985 4.571096 5.837858 6.649144 4.993611 2.432888 6.726763 5.081032 4.136248 2.779020 1.387660 5.986419 2.425596 0.000000 4.002465 8.065465 1.764641 6.749039 4.516699 4.194163 3.924813 4.702363 5.099662 6.978102 5.036040 6.795228 7.724243 6.019862 2.792212 7.950218 6.292341 4.928089 2.388051 2.394147 7.273413 1.387942 1.391710 0.000000 5.415525 7.608251 4.998083 5.865864 2.092845 4.541041 1.320141 1.363694 3.498653 6.856580 4.391703 6.577315 6.881080 6.438814 3.877284 7.038051 6.604020 2.100999 4.262330 3.566966 6.887449 4.354495 3.646705 4.040185 0.000000 4.512311 8.044285 7.733753 2.683170 2.090175 3.363073 3.145568 4.053868 1.090242 4.409248 2.173270 4.910765 5.228386 5.586726 4.003832 6.114961 6.428979 2.899677 4.538920 4.796542 6.642457 5.627817 5.825049 6.167945 4.085431 0.000000 2.925265 8.633291 6.438019 3.427271 2.064887 2.873985 2.505945 4.224863 1.089770 4.862573 2.151242 5.452295 6.133636 5.786854 3.061043 7.000357 6.698359 3.352071 3.110377 4.103170 7.232916 4.138879 4.922592 4.918517 3.761090 1.764565 0.000000 6.209378 6.550147 9.807622 2.351208 5.946952 3.951092 7.176963 7.264830 5.016899 1.091574 3.718815 2.159758 2.771746 3.318076 5.321107 4.118655 4.509025 6.033513 6.286618 5.991499 4.806963 7.609221 7.361840 8.058438 7.816718 5.024179 5.647185 0.000000 4.770651 6.550365 8.306451 2.423612 5.319102 2.673101 6.358654 6.710289 4.432361 1.088418 2.933610 2.164453 3.429268 2.644995 3.930611 4.591005 4.035489 5.588788 4.786325 4.709646 4.809095 6.073285 6.011633 6.578548 7.055346 4.808765 4.875773 1.772069 0.000000 7.612084 4.872272 10.137146 3.239736 5.699370 4.762567 7.026649 6.337109 5.281938 2.726197 4.356313 2.155395 1.084604 3.393031 5.941574 2.140385 3.874448 5.222457 7.203002 6.123329 3.376525 8.380053 7.455915 8.468266 7.280935 5.111729 6.249506 2.646765 3.775177 0.000000 5.284875 4.873506 7.050095 3.996746 5.352517 2.769424 6.197297 6.038772 5.080160 2.726667 3.669866 2.150242 3.390492 1.082142 3.387428 3.873172 2.142305 5.255429 4.504781 3.450202 3.375202 5.442718 4.601075 5.466847 6.512957 5.742417 5.623325 3.596782 2.398884 4.291074 0.000000 9.047703 2.870497 10.290181 5.316231 6.545886 5.993234 7.717539 6.339443 6.655378 4.676969 5.868829 3.412893 2.155487 3.873654 6.806111 1.082609 3.407672 5.617014 8.196680 6.457534 2.155146 9.120307 7.572082 8.825115 7.543992 6.637451 7.699844 4.847173 5.545914 2.471648 4.955763 0.000000 7.198735 2.871759 7.262881 5.811875 6.248317 4.571662 6.971979 6.043021 6.498793 4.679046 5.380590 3.411298 3.872454 2.156474 4.740489 3.408549 1.082599 5.650314 5.963330 4.009630 2.153399 6.521210 4.781944 5.999913 6.806723 7.138128 7.202598 5.427198 4.717990 4.957032 2.473437 4.300186 0.000000 5.941761 5.493243 7.125325 3.744823 2.132006 3.571684 3.239372 2.154409 2.845698 4.579791 3.060992 4.082011 3.980423 4.393991 3.903724 4.197481 4.596242 1.079012 5.026407 3.751462 4.483419 5.821219 4.735446 5.671851 3.159442 3.000819 3.854542 5.369267 5.180165 4.241351 4.909245 4.604192 5.229536 0.000000 4.882889 4.900046 4.879926 4.668728 3.449165 2.613150 3.901591 3.397250 4.013853 4.545269 3.393169 3.847618 4.532810 3.082015 2.140789 4.588625 3.149219 3.118510 3.378017 1.082996 3.946640 3.872319 2.146850 3.380687 3.812470 4.876903 4.568425 5.605748 4.534163 5.375364 3.025695 5.453745 3.159148 3.250761 0.000000 2.841445 9.803995 2.869330 6.962521 5.107980 4.613431 4.431393 6.000342 5.234809 7.401660 5.299831 7.647847 8.729929 7.085500 3.417351 9.246708 7.700403 5.977778 2.151227 3.870778 8.757295 1.081429 3.408284 2.156235 5.060724 6.262257 4.628902 8.399383 6.834419 9.330699 6.374387 10.169965 7.545823 6.765357 4.953706 0.000000 5.622570 6.370771 2.878347 6.940954 4.707094 4.564176 4.396498 4.037795 5.609391 6.927930 5.402174 6.288430 6.961261 5.345737 3.411603 6.821119 5.145620 4.500516 3.861107 2.147788 5.946080 3.405384 1.082093 2.155586 3.943493 6.578581 5.836097 8.006726 6.744659 7.824366 5.070944 7.595316 4.704076 5.047704 2.478329 4.302587 0.000000 5.975795 8.262635 4.651532 6.917786 3.133098 5.433841 2.098514 2.154987 4.486031 7.869946 5.389689 7.556889 7.875065 7.310060 4.585844 7.947670 7.384633 3.142201 4.768412 4.148592 7.693295 4.548315 3.864670 4.075303 1.078575 5.082307 4.600215 8.851509 8.012540 8.314704 7.330559 8.437084 7.469418 4.172252 4.485244 5.126285 4.005236 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2165387 0.1178252 0.0993115 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.52D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79715944944 -2653.79715944966 -0.000000000221 -2653.79715945 2 2.646223519638e+03 -1.178922550622e+04 3.724925510095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 4.00D+02 5.49D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 7.30D+01 1.14D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.78D-01 6.07D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.84D-03 7.28D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.18D-05 2.30D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.71D-08 1.15D-05. 65 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 5.03D-11 4.65D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 7.53D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 405.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.190 23.691 481.103 -38.000 12.582 299.796 462.850 19.078 533.584 -46.941 12.392 329.217 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT121160.700S Thu Jul 22 22:08:11 2021 -1.52966729e+00 -2.08406109e+00 -3.28696577e-01 4.36189613e+02 2.36909409e+01 4.81102979e+02 -3.80001378e+01 1.25822463e+01 2.99796075e+02 -8.3528 -3.6566 -0.0016 -0.0013 -0.0006 2.0889 7.4683 17.6188 30.6530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2744 16.0403 30.3787 36.8406 47.0734 51.7497 77.6285 86.9092 95.4518 108.2568 130.9629 148.9096 172.4690 176.6127 200.9098 253.9114 262.8506 268.9873 303.5520 330.4750 335.3469 345.4732 378.1949 392.7779 397.0418 417.3691 423.2035 457.7418 471.8453 496.5849 513.3865 563.0104 576.9718 636.2106 643.8240 646.7137 659.5123 671.5053 685.2427 704.0904 719.7517 731.9043 746.2698 810.0488 819.5020 830.7080 840.4407 847.4246 856.0346 879.8616 887.1650 892.3546 907.0435 920.4480 955.4635 964.5037 972.2010 983.4994 1026.1518 1026.9565 1058.8742 1075.2301 1091.9170 1108.1262 1131.3030 1132.9696 1166.8839 1182.6580 1185.3992 1205.5642 1221.2161 1235.7844 1242.7686 1279.2298 1281.5242 1287.2633 1297.7433 1320.5492 1323.0989 1341.6241 1386.3745 1389.7597 1409.0598 1430.5604 1452.9726 1455.8609 1482.1579 1491.1710 1516.3075 1538.5470 1585.5165 1611.4654 1615.2521 1627.1434 1745.2967 3079.9320 3087.3559 3140.4473 3142.5369 3174.9588 3193.9047 3195.2863 3202.8547 3208.5175 3210.2034 3212.5795 3260.5248 3263.4723 10.5224 9.2629 7.0477 9.0625 6.6228 9.5285 5.0389 7.2096 7.2348 7.2250 6.6564 6.7870 10.9686 6.1051 16.6149 7.8970 8.4782 4.0974 8.3303 9.8890 6.3653 3.1006 2.7128 5.3511 10.5550 3.1005 4.5651 4.2667 7.6866 5.8554 3.3127 4.4447 4.6873 5.3531 6.1501 4.1456 7.9015 5.4385 3.3904 4.7738 7.1004 3.5778 4.4431 2.5656 3.6697 1.2676 1.8297 3.2096 2.8826 1.4303 1.4744 1.8312 1.4152 6.9842 2.3498 1.3973 1.3565 1.3645 4.9901 4.8640 4.3690 4.4987 2.9752 2.6688 2.1290 1.3798 1.3394 1.4715 1.4235 1.1245 2.8977 1.6452 3.2247 1.3598 1.5804 2.1551 6.7190 2.7170 2.6246 1.6722 2.1893 1.7914 3.1404 2.4889 1.6017 1.1356 1.7702 2.4461 2.2751 3.5163 7.7267 6.6225 6.4406 5.6983 11.3415 1.0614 1.0615 1.1049 1.1054 1.0901 1.0899 1.0894 1.0945 1.0955 1.0956 1.0939 1.0989 1.0964 0.0003 0.0014 0.0038 0.0072 0.0086 0.0150 0.0179 0.0321 0.0388 0.0499 0.0673 0.0887 0.1922 0.1122 0.3951 0.3000 0.3451 0.1747 0.4522 0.6363 0.4217 0.2180 0.2286 0.4864 0.9804 0.3182 0.4817 0.5267 1.0083 0.8507 0.5144 0.8301 0.9194 1.2766 1.5020 1.0215 2.0249 1.4449 0.9380 1.3944 2.1672 1.1292 1.4579 0.9919 1.4520 0.5154 0.7614 1.3580 1.2446 0.6524 0.6837 0.8591 0.6860 3.4863 1.2639 0.7659 0.7554 0.7776 3.0959 3.0223 2.8861 3.0644 2.0900 1.9308 1.6054 1.0435 1.0746 1.2126 1.1785 0.9629 2.5462 1.4803 2.9344 1.3111 1.5292 2.1040 6.6670 2.7916 2.7071 1.7734 2.4792 2.0385 3.6736 3.0011 1.9923 1.4181 2.2912 3.2046 3.0820 4.9041 11.4442 10.1324 9.9005 8.8889 20.3544 5.9321 5.9614 6.4204 6.4318 6.4743 6.5504 6.5535 6.6152 6.6448 6.6520 6.6516 6.8834 6.8801 0.1786 0.2182 0.4059 0.6757 0.5133 0.0990 3.6579 0.4865 3.3535 0.5219 6.5720 1.2269 1.3751 0.0913 0.1583 1.8826 1.5150 1.4645 3.8234 1.8067 3.8270 2.4828 5.0807 11.8651 7.7964 1.8262 9.4633 15.7090 17.2017 11.8305 43.9429 23.3268 19.7843 27.8845 8.3374 16.1715 9.9749 15.2498 52.0397 77.4873 13.4415 22.1022 82.5209 20.2411 41.1533 3.4887 64.0372 48.3385 100.8964 39.1531 20.8882 0.8065 9.2397 11.2756 9.4945 0.8043 2.0936 0.4326 5.6054 93.4318 56.5552 301.7797 64.2874 49.3798 93.2374 26.1159 3.7348 16.0907 6.8635 0.9418 1.4771 46.6731 80.2198 10.4148 27.8078 23.7216 16.3864 3.1975 28.6350 3.3284 35.3741 5.9173 15.4752 6.5271 25.0301 18.5668 18.6286 277.8046 100.0506 89.6381 17.5533 2.5784 15.7924 19.2737 741.0791 9.1811 11.1688 2.2262 1.8047 6.4895 0.3281 2.0025 1.9726 2.0331 0.6337 2.2560 5.3630 2.9367 0.02 0.03 0.01 0.32 0.08 -0.00 -0.19 0.10 -0.00 -0.01 -0.09 -0.00 -0.06 -0.03 -0.00 -0.03 -0.07 -0.01 -0.07 0.00 -0.01 -0.10 -0.04 -0.01 -0.03 -0.04 0.01 -0.03 -0.07 0.02 -0.02 -0.07 -0.00 0.04 -0.04 0.01 0.15 0.05 0.11 0.02 -0.09 -0.09 -0.06 -0.03 -0.00 0.24 0.09 0.11 0.10 -0.05 -0.10 -0.08 -0.05 -0.00 -0.05 0.02 0.00 -0.12 -0.04 -0.01 0.21 0.03 -0.00 -0.09 0.06 0.00 -0.16 -0.00 -0.01 -0.14 0.05 -0.00 -0.09 -0.00 -0.02 -0.02 -0.05 0.01 -0.02 -0.02 0.01 -0.07 -0.04 0.07 -0.07 -0.12 -0.01 0.17 0.09 0.20 -0.06 -0.16 -0.17 0.32 0.15 0.19 0.08 -0.10 -0.19 -0.07 -0.08 0.00 -0.13 -0.09 -0.01 -0.07 0.10 0.01 -0.20 -0.01 -0.01 -0.11 0.02 -0.02 0.10 -0.06 0.13 0.05 -0.03 0.23 0.03 -0.03 -0.01 0.00 -0.01 -0.08 -0.11 0.09 -0.06 0.05 -0.05 -0.09 -0.13 0.12 -0.02 -0.19 0.13 -0.16 -0.06 0.05 -0.01 0.01 0.02 -0.08 0.00 -0.01 -0.06 0.01 0.01 -0.02 -0.05 -0.05 -0.07 0.07 0.05 0.10 0.04 -0.04 -0.07 -0.03 -0.06 0.01 0.08 0.04 0.18 -0.15 0.09 -0.14 0.06 -0.05 0.02 0.02 -0.04 -0.15 0.03 -0.02 0.13 0.06 -0.04 0.04 0.01 -0.03 -0.13 0.03 -0.03 -0.04 -0.18 0.14 -0.08 -0.09 0.08 -0.01 -0.04 0.06 0.06 0.01 0.02 -0.10 0.01 0.05 -0.07 -0.10 -0.08 -0.16 0.11 0.09 0.13 -0.07 -0.10 -0.03 0.13 0.07 0.27 -0.14 0.08 -0.19 0.00 -0.03 -0.22 0.08 -0.05 0.11 -0.01 -0.02 -0.19 -0.20 0.16 -0.07 -0.07 -0.00 -0.14 -0.00 -0.03 -0.00 0.12 -0.10 0.16 0.06 -0.00 0.01 -0.02 0.09 -0.05 -0.02 0.04 -0.05 -0.05 0.14 0.00 -0.14 0.06 -0.02 0.07 0.09 -0.06 -0.02 -0.04 0.05 0.02 0.04 -0.04 -0.02 -0.04 0.04 0.11 -0.01 0.17 -0.13 -0.07 -0.09 -0.00 0.03 -0.06 0.11 -0.01 0.16 -0.13 -0.07 -0.11 -0.07 0.04 -0.06 -0.01 -0.01 -0.06 0.04 0.03 -0.02 -0.01 -0.04 0.02 0.02 -0.04 -0.01 0.07 -0.01 0.03 0.06 -0.04 0.05 -0.12 0.12 0.02 0.14 0.03 -0.07 0.09 0.17 -0.09 -0.02 -0.06 0.10 -0.06 -0.06 0.01 0.20 0.01 0.28 -0.23 -0.10 -0.19 0.21 0.02 0.26 -0.23 -0.09 -0.22 -0.06 -0.00 -0.10 0.04 0.05 -0.02 0.01 -0.07 -0.00 0.10 -0.01 0.07 -0.16 0.15 0.05 0.04 -0.01 0.12 -0.02 0.01 -0.01 -0.05 0.00 0.24 -0.04 -0.01 0.00 0.08 0.01 -0.10 -0.03 -0.03 -0.05 0.12 -0.04 -0.22 0.24 0.09 -0.21 -0.03 -0.01 -0.03 -0.06 -0.01 0.02 -0.03 -0.02 -0.03 -0.05 -0.01 0.02 -0.01 0.01 0.05 -0.08 -0.02 -0.02 -0.04 -0.02 -0.05 -0.00 0.02 0.05 -0.07 -0.01 -0.03 0.15 0.08 -0.10 -0.01 -0.01 0.05 -0.08 -0.02 -0.12 -0.03 0.00 0.00 -0.02 -0.00 0.12 -0.09 -0.01 -0.05 -0.05 -0.00 0.09 0.22 0.01 -0.28 -0.09 0.07 0.02 -0.07 -0.11 -0.01 -0.07 -0.01 0.04 -0.08 -0.02 0.00 0.01 0.02 0.09 -0.10 -0.03 -0.05 0.02 0.03 0.08 -0.09 -0.02 -0.07 0.14 0.13 -0.03 -0.10 -0.03 -0.21 0.01 0.00 0.22 -0.11 -0.01 -0.08 0.27 -0.01 -0.38 -0.02 -0.00 0.20 -0.04 -0.03 0.06 0.06 -0.00 -0.13 0.01 -0.01 -0.12 -0.02 -0.04 0.01 -0.03 0.09 0.03 -0.01 -0.10 0.04 0.04 -0.03 0.01 -0.07 -0.02 0.00 0.03 0.03 -0.10 -0.03 0.03 -0.02 0.01 0.01 -0.06 0.15 -0.00 0.09 -0.14 0.01 -0.17 -0.01 0.07 0.05 0.14 -0.01 0.13 -0.16 -0.00 -0.14 0.01 0.00 -0.01 -0.01 0.02 0.10 0.02 0.09 -0.02 -0.02 -0.01 0.01 0.01 -0.00 0.06 0.04 0.06 -0.06 0.03 0.02 -0.03 0.03 -0.09 0.05 -0.13 0.00 -0.02 -0.08 -0.08 0.03 0.03 0.03 -0.14 0.03 0.07 -0.10 0.27 0.00 0.19 -0.25 0.02 -0.28 0.25 -0.02 0.25 -0.29 -0.00 -0.23 0.00 0.05 -0.04 0.02 0.12 -0.05 0.01 -0.04 0.08 0.06 0.08 -0.12 0.05 -0.13 0.07 0.21 -0.03 0.02 -0.19 0.10 -0.12 -0.05 0.05 -0.01 0.01 -0.01 0.00 -0.00 -0.08 -0.03 0.10 -0.12 -0.08 -0.03 -0.03 0.02 -0.13 -0.11 -0.00 0.08 -0.08 -0.06 -0.04 0.10 0.09 0.08 -0.09 -0.06 0.02 0.11 0.15 0.08 0.13 0.21 -0.04 0.09 0.08 0.08 -0.10 -0.06 0.04 0.13 0.15 -0.08 0.09 0.02 -0.06 -0.13 -0.04 0.11 -0.05 -0.02 0.02 -0.11 -0.08 -0.06 0.11 0.04 0.07 -0.00 0.00 -0.02 -0.07 -0.06 0.00 -0.01 -0.02 -0.11 -0.05 0.04 0.13 -0.13 -0.08 0.11 -0.01 -0.07 -0.08 0.14 0.11 -0.10 0.10 0.05 0.13 0.15 0.28 -0.07 0.08 0.05 0.06 0.15 0.18 -0.15 0.07 -0.06 -0.05 -0.18 -0.08 0.00 -0.15 -0.11 0.09 0.04 0.03 -0.07 -0.07 -0.08 -0.15 -0.02 0.08 0.05 0.00 -0.01 0.05 0.00 0.02 -0.02 0.02 0.03 -0.02 0.04 0.04 0.01 0.05 -0.05 0.00 -0.01 -0.07 0.02 -0.12 0.25 0.06 0.03 0.01 0.02 0.05 -0.05 -0.07 -0.04 0.03 -0.01 0.03 -0.04 -0.08 -0.04 -0.00 -0.08 -0.02 -0.01 -0.06 -0.05 -0.02 0.01 -0.01 -0.07 -0.05 -0.01 -0.02 -0.03 -0.04 -0.02 0.04 0.14 -0.18 0.02 -0.00 -0.03 -0.01 -0.01 -0.10 -0.02 -0.02 -0.01 0.01 0.01 -0.00 -0.02 0.00 -0.08 -0.01 0.01 -0.02 0.06 -0.13 0.28 0.05 0.03 -0.05 0.02 0.08 -0.08 -0.06 -0.06 0.09 -0.09 -0.07 0.02 -0.10 -0.01 -0.01 -0.07 -0.07 -0.02 -0.05 0.02 -0.01 -0.02 -0.05 -0.02 0.03 0.28 -0.42 -0.02 -0.01 -0.14 0.03 0.02 0.04 -0.04 0.00 -0.10 0.08 -0.25 0.49 0.08 -0.00 0.09 0.10 0.02 0.05 0.04 0.01 0.01 -0.02 0.09 0.06 0.04 -0.01 -0.02 -0.01 0.04 -0.08 0.02 0.12 -0.17 -0.04 -0.16 0.27 0.08 0.03 -0.10 -0.09 -0.05 0.04 0.01 0.05 -0.06 -0.13 -0.05 -0.04 -0.15 -0.02 -0.05 -0.12 -0.07 -0.06 0.02 0.02 -0.08 -0.11 -0.00 -0.06 -0.08 -0.06 -0.07 0.00 -0.17 0.24 0.03 0.01 -0.01 0.01 0.03 -0.13 -0.06 -0.02 -0.04 0.04 0.01 0.02 0.01 0.03 -0.11 0.03 0.02 -0.04 -0.03 0.02 0.01 0.14 -0.04 -0.12 0.08 0.08 -0.16 -0.06 -0.09 0.11 -0.11 -0.08 0.02 -0.17 -0.01 -0.05 -0.13 -0.10 -0.07 -0.10 0.02 -0.05 -0.06 -0.07 -0.07 0.01 -0.30 0.41 -0.00 0.03 -0.18 0.05 -0.00 0.08 0.00 0.03 -0.15 -0.06 0.08 -0.05 0.16 -0.00 -0.10 0.03 -0.01 0.09 -0.03 0.05 -0.04 -0.10 0.07 0.04 -0.07 0.02 0.07 0.10 -0.10 -0.00 -0.04 -0.01 -0.02 0.04 0.09 -0.04 -0.13 0.01 0.11 -0.02 0.01 -0.05 -0.04 -0.01 0.04 -0.07 -0.00 -0.09 -0.02 -0.01 -0.04 -0.15 -0.01 -0.16 0.10 -0.10 0.05 -0.01 -0.02 -0.00 -0.15 -0.01 -0.14 -0.02 0.08 0.05 0.10 -0.04 -0.02 0.09 -0.12 0.18 -0.06 -0.01 -0.04 0.06 0.00 -0.04 0.05 -0.09 0.19 0.04 -0.02 0.05 0.03 0.03 -0.08 -0.22 0.08 0.12 -0.15 -0.08 0.17 0.02 -0.02 -0.09 0.04 0.01 -0.00 0.04 -0.01 0.01 -0.20 -0.00 -0.21 0.05 -0.02 0.06 -0.20 -0.01 -0.17 -0.03 0.11 0.11 0.09 -0.17 0.27 0.06 0.05 -0.12 0.03 -0.12 0.28 0.07 0.02 -0.16 -0.01 -0.07 -0.03 -0.08 -0.04 0.04 -0.09 -0.04 0.08 -0.03 0.02 -0.01 -0.01 0.12 0.02 0.01 -0.09 -0.05 0.01 0.08 -0.01 0.09 0.03 0.26 -0.06 0.11 0.06 0.14 0.07 -0.10 -0.02 0.01 0.03 0.14 0.07 -0.08 0.17 0.01 -0.04 0.08 0.10 -0.07 -0.02 -0.07 -0.10 0.13 -0.02 0.01 0.02 0.08 -0.03 0.03 0.09 0.19 -0.02 -0.06 -0.08 -0.07 -0.07 -0.14 0.04 0.01 0.00 -0.04 -0.05 -0.06 -0.09 -0.06 -0.13 -0.07 -0.05 -0.07 0.07 0.02 0.14 -0.09 0.16 0.10 -0.07 0.06 0.10 0.13 0.10 -0.21 0.23 0.09 -0.03 0.23 -0.02 -0.04 0.06 0.15 -0.09 0.15 -0.07 0.04 -0.03 0.10 -0.03 0.03 0.11 0.26 -0.09 -0.10 -0.17 -0.02 -0.03 -0.02 -0.11 -0.06 -0.15 0.11 -0.02 0.15 -0.04 -0.02 -0.00 -0.00 -0.01 0.11 -0.03 -0.01 0.03 -0.03 0.10 0.16 0.09 -0.12 0.05 -0.02 0.01 0.11 0.05 -0.02 0.09 -0.10 -0.05 -0.18 0.18 -0.11 -0.00 0.16 0.07 0.01 0.06 -0.04 0.09 0.08 0.06 -0.09 0.06 0.02 -0.10 -0.01 0.08 -0.13 -0.01 -0.01 0.02 0.01 -0.01 -0.09 -0.08 0.06 -0.12 0.01 -0.13 -0.12 -0.02 -0.01 0.02 -0.03 0.01 -0.06 -0.04 0.02 -0.08 -0.02 -0.01 0.00 -0.04 0.01 -0.10 -0.03 -0.00 -0.03 -0.07 0.02 -0.04 0.30 -0.21 -0.02 0.20 0.01 -0.11 0.20 0.06 -0.11 0.31 0.07 0.12 0.11 0.00 -0.10 -0.01 0.12 -0.13 0.02 -0.05 -0.07 -0.13 0.08 -0.13 0.02 -0.19 -0.19 -0.04 0.01 -0.10 -0.02 -0.01 0.02 -0.05 0.02 -0.15 -0.14 0.10 -0.04 -0.06 -0.09 0.09 -0.00 0.02 0.03 -0.11 0.00 -0.08 0.05 -0.01 -0.03 0.11 0.11 -0.16 -0.03 -0.01 -0.11 0.08 0.13 -0.04 -0.01 -0.01 0.05 0.17 0.09 -0.16 0.02 0.03 -0.01 0.04 -0.01 -0.08 0.01 0.03 -0.02 -0.01 0.02 -0.04 -0.01 0.04 -0.03 -0.02 -0.03 -0.01 -0.03 0.01 -0.05 -0.03 0.03 -0.03 0.06 0.02 -0.10 -0.02 -0.06 0.04 -0.01 -0.07 0.18 -0.03 0.02 -0.03 -0.01 -0.06 0.08 0.00 -0.09 0.28 -0.02 -0.08 0.15 0.01 0.06 0.08 0.32 0.03 -0.11 0.19 0.19 -0.25 0.02 0.03 -0.00 0.01 0.02 -0.02 -0.00 0.02 -0.05 -0.01 0.05 -0.03 -0.03 0.00 -0.05 -0.03 0.04 -0.03 0.07 -0.01 -0.17 -0.00 -0.10 0.23 -0.02 -0.04 0.04 0.03 -0.11 0.40 -0.03 0.05 0.20 0.04 0.03 0.04 -0.07 -0.14 -0.07 0.03 0.01 -0.05 -0.21 0.24 0.17 -0.04 -0.02 -0.12 -0.08 0.06 -0.11 -0.04 -0.05 -0.10 -0.02 -0.07 -0.01 -0.04 0.02 -0.17 -0.05 -0.06 -0.03 -0.11 0.09 -0.09 0.03 -0.03 -0.08 0.14 -0.05 0.02 0.13 -0.03 0.01 -0.03 0.03 -0.06 0.22 -0.06 0.13 0.22 -0.02 0.12 -0.03 -0.03 -0.07 -0.01 0.03 -0.01 0.01 0.02 0.05 0.21 -0.06 0.12 -0.00 0.02 0.04 0.03 0.01 0.12 0.02 0.01 0.07 -0.02 -0.08 -0.03 0.03 -0.04 -0.18 -0.05 0.06 -0.25 -0.06 -0.04 -0.02 0.03 -0.16 0.02 0.14 -0.07 0.00 0.11 -0.03 -0.01 0.26 -0.05 0.17 0.23 -0.00 0.17 -0.04 -0.01 -0.08 0.02 0.03 0.06 -0.01 0.01 0.03 0.04 -0.01 0.19 -0.02 -0.11 0.01 -0.05 0.01 -0.16 -0.00 -0.00 -0.00 -0.03 0.04 -0.09 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.05 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.03 0.06 -0.05 0.24 -0.01 0.00 -0.11 0.01 -0.00 0.01 0.10 -0.08 0.43 -0.01 0.01 -0.11 0.05 -0.04 0.19 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 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 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.05 -0.05 0.03 -0.32 0.13 -0.11 0.59 -0.06 0.05 -0.36 0.02 0.01 -0.02 -0.33 -0.23 0.06 0.02 -0.01 -0.04 -0.12 0.35 0.11 0.03 0.12 -0.02 -0.04 -0.07 0.09 0.17 0.01 -0.06 -0.03 -0.07 0.02 -0.00 -0.00 -0.04 -0.05 -0.02 0.02 -0.03 -0.01 -0.01 0.06 0.06 -0.04 -0.06 -0.03 0.00 -0.03 -0.03 0.04 -0.03 -0.04 0.02 0.19 -0.01 -0.05 0.01 -0.02 0.06 0.02 -0.04 0.05 -0.03 -0.03 0.05 0.16 -0.05 -0.09 0.19 -0.03 -0.04 0.02 -0.03 0.05 0.23 -0.06 -0.14 0.20 -0.07 -0.07 0.20 -0.04 -0.10 -0.01 -0.03 -0.05 -0.15 -0.02 -0.05 -0.05 -0.07 0.10 -0.00 -0.05 0.05 -0.07 -0.00 -0.04 -0.03 -0.03 0.04 -0.04 -0.06 0.01 0.03 -0.00 0.08 0.03 -0.04 0.05 -0.03 -0.02 0.08 0.20 -0.02 -0.01 0.22 -0.08 -0.17 0.23 -0.07 -0.05 0.01 -0.02 -0.12 -0.06 0.03 0.02 -0.03 -0.02 0.11 0.07 0.07 -0.01 0.03 -0.09 0.14 -0.15 0.06 -0.20 0.02 -0.06 -0.06 -0.12 -0.08 -0.18 0.03 -0.06 0.08 -0.13 -0.00 -0.02 0.04 -0.04 0.19 -0.00 -0.07 -0.06 0.17 0.04 0.12 0.10 0.07 0.02 0.12 0.02 0.02 -0.00 0.00 -0.03 -0.04 0.05 -0.17 -0.02 0.02 -0.16 -0.08 0.06 -0.06 0.01 0.04 -0.01 0.02 0.01 -0.01 -0.06 0.03 -0.20 0.03 0.03 0.01 0.04 0.01 0.02 0.06 0.04 0.02 -0.00 -0.14 -0.01 -0.24 0.12 0.03 -0.13 -0.09 0.13 -0.08 0.07 0.24 -0.01 -0.17 0.16 0.11 0.09 0.07 0.16 0.00 0.06 -0.09 0.06 -0.22 -0.04 -0.00 -0.22 -0.10 0.16 -0.06 0.03 0.04 -0.01 0.03 0.01 0.01 0.03 0.00 0.03 0.06 -0.25 0.05 -0.00 0.01 0.03 0.03 0.00 0.00 -0.04 -0.10 -0.05 0.17 0.12 0.02 -0.14 -0.12 0.27 0.02 0.02 -0.23 -0.10 -0.16 0.11 0.06 0.08 -0.09 -0.02 0.04 -0.07 0.08 0.02 0.07 0.08 0.13 -0.12 0.06 0.01 0.07 0.03 -0.01 0.04 0.03 0.01 0.04 -0.03 0.05 -0.20 -0.05 -0.02 -0.03 -0.04 -0.01 -0.02 -0.06 0.02 0.17 -0.03 0.02 -0.09 -0.08 0.01 -0.07 -0.06 -0.02 -0.04 -0.03 0.00 0.06 -0.06 -0.01 0.14 -0.07 -0.03 0.13 0.03 -0.04 -0.12 -0.04 -0.17 -0.29 0.04 0.18 -0.04 0.09 0.01 0.12 0.03 0.02 0.03 0.05 -0.01 0.05 0.04 0.02 0.06 -0.07 -0.03 -0.06 -0.06 -0.01 -0.03 -0.08 0.09 0.26 -0.09 -0.04 -0.09 -0.01 0.04 0.10 -0.03 -0.03 0.24 0.10 -0.04 -0.30 -0.00 0.01 -0.00 0.11 0.04 -0.09 0.00 -0.00 -0.00 -0.03 0.04 0.02 -0.03 0.03 -0.11 0.00 -0.00 0.02 -0.03 -0.01 -0.08 -0.00 -0.04 0.03 -0.04 -0.01 -0.00 0.21 0.11 -0.06 -0.00 -0.02 0.00 0.04 0.00 0.07 0.02 -0.09 0.07 -0.03 0.03 0.09 0.00 -0.00 0.01 -0.10 -0.11 0.07 -0.13 -0.03 0.08 -0.02 0.01 -0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.14 -0.09 0.06 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.05 0.01 -0.08 0.06 0.04 -0.05 -0.06 0.04 0.33 0.06 -0.41 0.43 0.36 0.11 0.08 -0.12 0.06 0.00 0.09 0.11 -0.11 -0.17 0.07 -0.18 0.00 0.10 -0.02 0.03 -0.06 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.08 0.06 0.17 -0.12 -0.05 0.02 -0.02 0.02 -0.10 0.08 0.03 0.00 -0.06 -0.02 -0.06 -0.01 0.04 -0.29 0.30 0.14 -0.04 -0.04 -0.01 0.02 0.02 -0.01 0.02 0.05 -0.11 0.02 0.01 0.03 -0.17 0.15 0.04 0.08 0.02 0.08 0.06 0.01 0.05 0.06 0.01 0.05 -0.07 0.04 0.03 -0.04 -0.01 -0.06 -0.01 -0.00 -0.03 -0.03 0.03 0.04 -0.08 -0.11 0.00 0.08 0.09 -0.00 -0.05 -0.02 -0.07 -0.02 -0.14 -0.04 0.14 -0.01 -0.02 0.09 -0.11 -0.04 0.01 -0.02 -0.03 0.25 -0.15 -0.16 0.04 0.27 -0.34 -0.02 0.06 -0.01 0.02 0.02 0.03 0.08 0.01 0.07 0.08 0.01 0.08 -0.07 -0.01 -0.09 -0.02 -0.00 -0.04 -0.04 0.07 0.06 0.11 0.18 0.01 -0.04 -0.21 -0.06 0.24 0.01 -0.03 0.04 -0.03 -0.08 0.03 -0.03 -0.04 -0.03 -0.00 0.01 -0.15 -0.15 0.04 0.21 0.18 0.00 -0.09 0.05 -0.17 0.10 0.16 0.10 -0.09 -0.06 -0.16 0.00 -0.06 0.04 -0.05 -0.02 0.03 0.01 -0.01 0.05 0.12 0.05 -0.00 -0.07 -0.03 -0.03 -0.07 0.01 -0.03 -0.05 -0.04 -0.04 0.12 0.05 0.22 0.04 0.04 0.01 0.05 -0.01 -0.00 -0.07 0.04 -0.09 0.06 -0.05 0.15 0.02 0.03 0.18 0.08 0.03 0.03 -0.01 -0.03 -0.03 -0.06 0.06 -0.12 -0.11 -0.04 -0.16 -0.01 -0.11 -0.01 -0.22 0.12 0.05 -0.05 -0.13 0.22 0.06 -0.10 0.24 -0.10 -0.05 -0.03 -0.11 0.03 -0.04 -0.07 -0.08 -0.06 0.05 0.07 0.01 0.08 -0.03 -0.01 -0.08 0.10 -0.10 0.01 -0.04 0.23 0.01 0.05 -0.05 -0.01 0.10 -0.26 0.03 -0.19 0.05 0.01 -0.00 0.00 -0.08 0.17 -0.01 0.03 0.05 -0.01 0.07 -0.11 0.11 -0.12 0.01 -0.01 -0.06 -0.01 0.02 -0.10 -0.07 -0.05 0.04 0.02 0.02 0.07 0.01 -0.04 0.13 -0.11 -0.02 0.02 -0.05 0.01 -0.06 -0.10 -0.17 -0.07 -0.05 -0.18 -0.12 -0.01 -0.10 -0.04 -0.01 -0.04 0.09 -0.01 0.06 0.00 0.01 0.09 -0.06 0.07 0.03 -0.03 0.00 -0.03 0.00 0.01 -0.04 0.09 0.08 0.19 -0.01 -0.01 0.00 0.03 -0.01 0.03 0.04 -0.00 0.03 0.02 -0.06 -0.04 0.24 -0.14 -0.07 0.14 0.24 -0.10 0.24 -0.19 -0.17 0.30 -0.04 0.10 -0.15 -0.05 -0.24 -0.17 0.07 -0.18 0.12 -0.10 0.11 0.03 0.00 0.09 -0.08 0.15 0.06 0.01 0.04 -0.05 -0.02 -0.04 -0.00 0.03 -0.02 0.05 0.08 -0.12 -0.07 -0.03 0.02 0.01 0.02 -0.02 -0.01 0.03 -0.00 0.02 -0.05 -0.02 -0.01 -0.08 0.00 0.05 0.03 -0.06 -0.04 -0.06 -0.03 0.00 0.05 0.06 0.01 0.13 0.04 -0.13 -0.03 0.02 -0.01 -0.01 -0.04 -0.04 0.02 0.02 0.01 0.02 0.00 0.02 0.02 0.02 0.01 0.04 -0.04 0.12 -0.01 -0.01 0.00 -0.02 0.00 -0.00 -0.03 0.07 0.06 0.04 0.00 0.10 0.02 -0.05 0.14 -0.03 -0.02 -0.01 0.01 0.03 0.00 -0.04 0.01 -0.10 -0.04 0.05 -0.13 0.03 -0.01 -0.03 0.48 -0.26 -0.19 0.23 0.42 -0.34 -0.05 0.05 -0.02 -0.02 0.01 -0.01 0.04 -0.01 0.01 0.03 0.02 0.02 -0.02 -0.02 0.00 -0.03 0.02 0.00 -0.05 0.13 0.10 0.03 -0.08 0.20 0.01 0.03 0.03 -0.09 0.02 -0.19 0.08 -0.04 -0.09 -0.00 -0.01 0.00 -0.03 -0.06 0.03 0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.01 -0.00 0.01 -0.01 0.03 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.04 -0.01 -0.01 0.11 0.09 -0.03 0.02 -0.02 0.02 -0.11 -0.03 0.09 -0.11 0.04 0.09 -0.06 -0.10 0.02 -0.00 -0.00 -0.02 0.01 0.11 -0.03 0.10 -0.03 -0.06 -0.01 0.02 0.01 -0.00 0.00 -0.02 -0.01 -0.00 -0.04 0.10 0.04 -0.07 -0.00 0.01 -0.00 -0.01 -0.00 0.03 0.00 0.00 0.04 0.01 -0.01 -0.00 0.12 -0.06 -0.01 0.07 0.09 -0.04 0.30 -0.03 -0.41 0.33 0.43 0.13 -0.16 0.11 0.16 -0.07 -0.24 0.03 0.01 0.25 -0.06 0.19 -0.09 -0.10 -0.02 0.05 0.01 -0.02 -0.00 -0.07 -0.01 0.02 -0.02 -0.01 -0.01 0.04 0.02 -0.03 -0.01 -0.01 0.05 0.01 -0.07 0.15 0.06 -0.03 -0.02 0.02 -0.03 -0.01 0.02 0.09 -0.03 0.04 -0.01 -0.01 -0.15 0.08 0.03 0.06 -0.03 -0.02 -0.04 -0.12 0.06 -0.06 0.12 -0.12 -0.07 -0.10 0.11 -0.07 0.03 -0.15 0.03 0.08 -0.04 0.07 0.01 -0.13 0.05 0.02 -0.00 0.02 0.01 0.00 -0.09 0.05 -0.08 0.00 0.05 -0.07 0.00 0.02 0.01 0.04 0.04 -0.03 0.14 -0.03 0.04 -0.08 0.04 -0.03 0.03 0.01 -0.01 -0.09 -0.00 -0.01 -0.13 -0.01 0.04 0.01 -0.25 0.13 -0.08 -0.20 -0.14 -0.06 0.21 -0.17 -0.31 0.27 0.06 0.04 0.09 0.04 0.21 0.02 -0.13 0.06 -0.00 -0.01 -0.10 0.18 -0.14 -0.01 0.06 -0.15 -0.01 0.07 -0.03 0.26 0.05 -0.06 0.13 0.03 0.00 -0.14 -0.06 0.10 0.01 -0.04 0.33 0.07 0.02 -0.04 -0.01 -0.21 -0.10 0.01 -0.05 -0.04 0.01 -0.03 0.01 0.01 0.04 -0.04 0.02 -0.02 -0.01 -0.01 0.02 0.02 0.01 0.06 -0.02 0.00 -0.03 0.03 0.01 0.04 -0.06 0.00 -0.01 0.03 -0.00 -0.02 0.01 -0.02 0.00 0.03 -0.01 -0.00 0.03 -0.01 0.00 0.00 0.02 -0.01 0.02 -0.01 -0.01 0.03 0.02 -0.00 0.08 0.00 0.07 0.03 -0.09 0.01 -0.01 0.02 0.18 -0.18 -0.09 0.25 -0.19 -0.03 0.20 -0.26 -0.02 0.01 -0.00 -0.00 0.15 -0.08 -0.00 0.10 0.10 -0.02 -0.04 0.05 -0.02 -0.01 0.02 0.02 -0.03 -0.01 -0.05 0.00 0.03 -0.00 0.01 0.01 0.03 -0.05 0.03 -0.01 -0.02 0.05 0.03 0.11 0.20 -0.13 0.12 -0.33 -0.16 0.43 -0.16 -0.02 0.03 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.03 0.01 -0.01 -0.01 -0.01 -0.02 0.02 -0.02 -0.02 0.01 -0.01 0.03 0.01 0.06 -0.02 -0.00 -0.02 0.01 0.01 0.01 0.05 -0.02 0.01 -0.03 -0.04 -0.03 0.03 -0.03 0.03 0.01 -0.02 -0.03 0.17 0.01 0.14 -0.11 -0.03 -0.13 0.02 0.00 0.01 -0.13 -0.04 -0.13 0.12 0.01 0.14 -0.01 0.02 -0.00 0.02 0.00 0.00 -0.01 0.01 -0.07 -0.04 -0.01 -0.02 0.00 0.02 -0.03 -0.00 0.00 0.04 -0.00 -0.00 0.05 0.01 -0.01 -0.00 0.12 -0.06 0.02 0.08 0.07 -0.01 -0.05 -0.04 0.06 -0.08 -0.09 -0.07 0.36 0.04 0.33 -0.24 -0.03 -0.27 -0.26 -0.09 -0.26 0.30 0.04 0.33 -0.02 0.05 0.00 -0.03 0.01 -0.15 -0.01 0.05 -0.11 -0.00 -0.00 0.05 0.02 -0.03 -0.00 -0.01 -0.02 -0.00 -0.03 0.11 0.04 -0.03 -0.04 -0.01 -0.06 0.05 -0.05 -0.04 0.01 -0.01 0.07 0.04 0.12 -0.03 -0.00 -0.03 0.02 0.01 0.02 0.08 -0.03 0.01 -0.04 -0.10 -0.09 0.03 -0.03 0.04 0.02 -0.10 -0.01 0.02 -0.05 -0.02 0.15 -0.07 0.16 0.07 0.02 0.03 0.10 -0.02 0.04 -0.07 -0.09 -0.09 -0.02 0.04 -0.00 0.07 0.01 0.02 -0.02 0.03 -0.14 -0.10 -0.00 -0.11 0.01 0.05 -0.08 -0.01 0.03 0.08 -0.01 0.01 0.11 0.01 -0.01 -0.00 0.24 -0.13 0.01 0.13 0.14 -0.08 -0.06 -0.10 -0.02 -0.08 -0.13 -0.13 -0.02 -0.03 -0.00 0.32 -0.03 0.34 0.23 -0.03 0.18 -0.07 -0.13 -0.17 -0.02 0.07 0.00 -0.07 0.01 -0.33 -0.01 0.14 -0.24 -0.02 0.02 0.10 0.03 -0.04 -0.00 -0.02 -0.01 -0.02 0.01 -0.03 -0.01 -0.02 -0.04 0.00 -0.01 -0.08 0.04 0.03 -0.02 0.02 0.03 0.04 -0.07 0.03 0.00 0.02 -0.01 -0.01 -0.02 -0.08 0.07 -0.08 0.03 0.02 0.05 -0.10 0.11 -0.04 0.03 0.03 0.03 -0.03 0.01 -0.03 -0.04 0.03 -0.04 0.11 -0.01 0.11 -0.02 0.01 -0.00 -0.01 0.03 0.00 0.02 -0.04 0.01 0.14 -0.03 0.25 -0.00 0.01 -0.15 0.05 0.01 0.07 0.02 0.08 -0.16 -0.01 0.02 0.10 -0.03 0.03 0.03 -0.01 0.01 -0.00 -0.09 0.05 -0.10 -0.13 0.00 -0.15 0.02 0.05 -0.07 0.11 0.05 0.11 -0.07 -0.00 -0.10 -0.10 0.03 -0.11 -0.07 0.00 -0.06 -0.07 0.04 -0.03 0.03 -0.07 0.01 -0.08 -0.01 -0.48 -0.03 0.22 -0.52 -0.03 0.01 0.14 -0.03 0.04 -0.01 0.01 0.08 -0.01 -0.01 0.02 0.01 0.12 0.13 0.01 0.11 0.15 -0.05 0.00 0.00 -0.00 -0.15 -0.09 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 -0.03 0.02 -0.07 -0.00 -0.02 -0.03 -0.01 0.00 -0.01 0.02 0.02 -0.03 0.03 -0.17 -0.14 0.11 0.02 -0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.13 -0.10 0.33 -0.11 -0.11 -0.08 -0.03 -0.00 -0.05 -0.13 -0.10 -0.13 0.01 -0.21 0.04 0.04 -0.08 -0.09 0.00 0.00 0.00 -0.06 0.03 0.03 0.00 -0.07 0.11 0.04 -0.06 0.14 -0.10 -0.03 -0.11 0.02 0.00 0.06 0.06 -0.04 0.08 0.05 0.01 0.04 0.05 -0.03 0.01 -0.00 0.00 0.01 -0.11 0.02 -0.27 -0.24 -0.22 -0.44 -0.01 -0.22 0.11 0.00 0.00 0.00 -0.04 0.08 0.03 -0.00 0.00 -0.00 0.04 0.00 -0.01 0.09 0.02 -0.04 0.01 0.00 -0.02 -0.02 0.01 0.12 -0.00 -0.03 -0.06 -0.02 -0.06 -0.01 -0.03 0.08 0.00 0.01 0.00 0.01 -0.25 0.25 0.25 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.07 -0.14 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.06 0.07 0.02 -0.15 -0.00 -0.22 -0.01 0.02 0.00 0.02 0.07 0.04 0.03 -0.10 -0.14 -0.04 -0.02 0.01 0.07 -0.02 -0.06 -0.01 0.29 -0.09 0.05 -0.07 0.25 -0.41 -0.01 -0.01 0.13 -0.09 -0.03 -0.06 -0.02 -0.01 -0.03 -0.02 -0.00 -0.03 -0.03 -0.01 -0.03 -0.03 -0.00 -0.03 -0.01 -0.04 -0.11 -0.02 -0.32 0.00 0.10 0.08 0.11 -0.25 -0.16 -0.09 -0.02 -0.06 0.01 0.00 -0.00 0.00 -0.03 0.05 0.00 0.00 0.01 -0.00 -0.05 0.05 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 0.00 0.01 0.01 0.02 -0.02 0.00 0.03 0.01 0.06 0.02 -0.04 -0.01 0.18 0.00 0.18 -0.01 -0.05 -0.03 -0.01 -0.07 -0.03 -0.01 0.00 0.01 -0.04 -0.05 -0.07 -0.04 -0.07 -0.07 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.19 -0.00 0.17 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.03 -0.03 0.01 0.03 0.00 0.01 -0.08 0.11 0.14 -0.09 -0.05 -0.04 -0.25 -0.10 -0.29 -0.24 -0.13 -0.28 -0.31 -0.11 -0.35 -0.29 -0.13 -0.35 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 -0.02 0.01 0.01 0.00 0.03 -0.03 0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.14 -0.16 -0.08 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.04 0.07 -0.03 0.01 0.00 -0.00 -0.07 0.04 0.04 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.04 0.20 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.13 0.03 -0.10 -0.04 0.11 0.08 -0.00 0.00 -0.00 -0.08 -0.05 -0.09 0.02 0.06 -0.13 0.08 -0.09 0.28 -0.01 -0.01 -0.01 0.10 -0.02 -0.02 -0.06 0.13 -0.21 0.02 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.04 -0.03 -0.06 0.23 -0.15 -0.16 -0.08 -0.36 0.04 0.17 -0.60 -0.02 -0.00 0.00 -0.02 0.04 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.18 0.20 0.02 0.00 0.03 0.06 0.01 0.06 0.00 -0.02 -0.07 -0.07 0.01 -0.01 0.02 0.09 -0.13 -0.19 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 0.09 -0.10 0.09 0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.05 0.05 -0.01 -0.12 0.05 -0.16 0.06 -0.01 0.00 -0.01 0.02 0.05 -0.07 -0.08 -0.06 -0.11 0.01 -0.02 0.22 0.01 0.05 0.02 -0.28 0.08 -0.11 -0.01 -0.25 0.24 0.02 -0.01 -0.03 0.05 -0.00 0.04 0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.00 0.02 0.02 0.01 0.02 0.01 0.03 0.12 -0.00 -0.22 -0.12 0.01 0.14 -0.25 -0.26 -0.02 -0.48 0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.04 0.07 0.03 -0.00 -0.00 0.00 -0.03 -0.00 -0.07 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.02 0.07 0.17 0.27 -0.02 -0.00 -0.00 -0.01 0.10 -0.05 -0.05 0.06 -0.09 0.14 -0.13 -0.24 0.00 0.00 0.00 -0.06 -0.02 0.17 0.11 -0.21 0.03 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.16 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.03 0.07 0.18 0.20 0.05 0.14 0.26 0.17 -0.04 -0.08 0.25 -0.16 -0.11 0.13 -0.02 0.38 0.23 -0.11 0.30 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.08 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.06 0.01 0.02 0.00 0.00 0.03 -0.04 0.00 -0.01 0.03 0.00 -0.03 0.00 0.05 -0.17 -0.12 0.01 0.01 -0.01 0.09 -0.05 -0.07 0.07 0.36 -0.06 0.13 -0.09 -0.03 0.00 0.01 0.00 -0.19 0.24 0.09 -0.12 -0.21 0.09 0.00 0.03 -0.05 -0.00 -0.00 -0.00 -0.03 0.00 0.01 -0.06 0.10 0.14 0.01 -0.02 -0.00 -0.02 -0.02 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.01 -0.00 -0.05 -0.03 0.01 -0.01 0.00 0.09 -0.20 -0.21 0.13 -0.10 -0.06 -0.01 0.38 -0.08 0.08 0.11 -0.13 -0.29 0.08 0.02 -0.25 -0.21 -0.01 0.00 0.09 -0.16 -0.04 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.15 0.27 -0.02 0.00 -0.04 0.01 0.13 -0.18 0.00 -0.04 0.15 -0.02 -0.09 0.01 0.01 0.02 0.04 -0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 -0.05 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.03 -0.03 -0.01 0.02 0.03 -0.01 0.02 0.12 -0.21 0.00 -0.00 0.01 0.02 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 0.02 0.01 0.03 0.04 -0.04 -0.20 -0.11 -0.00 -0.06 -0.00 -0.00 0.03 0.03 0.00 0.01 0.04 0.01 -0.05 0.01 -0.00 -0.01 0.02 0.06 -0.01 0.02 0.05 0.03 0.02 0.02 0.39 -0.71 0.01 0.00 -0.02 -0.01 0.02 -0.04 -0.01 0.02 -0.06 0.01 0.03 0.03 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.09 -0.06 0.00 0.04 0.04 -0.01 0.00 0.02 -0.02 -0.16 -0.15 -0.07 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 0.06 0.02 -0.00 -0.04 -0.07 -0.06 0.07 0.01 -0.01 -0.01 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 -0.19 -0.06 -0.02 0.03 0.01 -0.01 -0.03 0.01 -0.00 -0.01 0.01 -0.05 -0.08 0.04 0.46 -0.07 -0.08 -0.00 0.01 0.01 -0.24 0.14 0.04 0.18 0.23 -0.02 0.08 0.21 0.06 -0.00 -0.00 -0.01 0.11 -0.03 0.11 0.02 0.04 -0.01 0.02 -0.03 0.06 -0.04 -0.02 -0.08 -0.01 0.04 -0.00 0.01 -0.00 -0.01 -0.04 0.02 -0.00 -0.02 -0.03 -0.01 -0.00 -0.02 0.03 0.48 -0.00 -0.06 -0.26 0.15 -0.05 -0.08 0.18 -0.04 -0.00 0.00 -0.03 0.00 -0.00 0.00 0.03 -0.06 -0.02 -0.00 -0.00 0.00 -0.07 0.05 -0.12 -0.00 -0.01 -0.03 0.03 -0.03 0.03 0.01 0.02 0.02 0.00 0.03 -0.00 -0.03 -0.06 -0.05 0.24 -0.19 0.29 -0.05 -0.03 -0.00 0.05 -0.10 0.01 -0.01 0.02 -0.10 -0.17 0.04 0.06 0.00 -0.00 0.02 0.11 0.07 -0.04 -0.04 0.10 0.10 0.02 0.01 0.02 -0.01 0.01 -0.03 -0.00 0.01 -0.02 -0.09 0.13 -0.03 -0.00 -0.00 0.02 0.01 0.01 0.02 0.00 0.01 -0.03 0.00 0.03 0.01 0.04 -0.09 -0.03 -0.03 -0.01 -0.13 0.19 -0.17 0.42 0.07 -0.35 0.16 -0.06 0.12 0.04 -0.10 0.17 0.11 0.24 0.02 0.10 0.16 0.07 0.19 0.01 0.00 0.07 0.00 0.02 -0.03 0.01 -0.02 0.08 0.02 -0.00 0.06 0.01 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 0.04 -0.07 0.00 0.00 0.01 0.00 -0.10 0.20 -0.00 -0.11 0.23 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 0.04 -0.10 -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 0.10 -0.23 -0.01 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.14 -0.32 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.35 -0.75 -0.00 0.02 0.01 -0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.02 0.04 -0.01 -0.05 -0.03 0.10 -0.01 0.06 0.01 0.06 0.04 0.01 0.06 0.02 -0.12 -0.13 -0.17 -0.04 0.02 -0.04 -0.10 -0.07 -0.06 -0.02 0.02 -0.01 0.00 -0.01 0.03 0.03 0.01 -0.01 0.07 -0.06 0.24 -0.02 -0.01 0.00 0.00 -0.00 -0.02 0.05 0.02 0.03 -0.08 -0.03 -0.20 0.03 0.01 -0.13 0.02 -0.02 0.01 -0.08 -0.05 0.10 0.03 0.01 0.13 -0.04 0.01 -0.15 0.01 0.08 0.03 -0.04 -0.18 -0.15 -0.15 -0.11 -0.30 -0.01 0.00 -0.07 0.01 0.06 -0.00 0.03 -0.02 0.02 0.03 -0.02 0.00 -0.04 0.00 -0.02 -0.03 0.01 -0.04 0.03 0.08 0.06 -0.04 0.02 -0.42 -0.01 -0.14 0.47 0.03 -0.01 0.20 0.01 0.08 0.03 0.01 -0.09 -0.02 -0.00 0.00 0.00 -0.04 -0.06 -0.00 0.08 0.05 0.01 -0.02 -0.04 -0.09 -0.16 -0.13 -0.01 -0.01 0.05 0.05 0.01 0.08 0.03 -0.07 -0.25 -0.05 0.00 0.02 -0.03 -0.18 -0.11 0.05 -0.03 0.01 -0.02 0.00 0.00 0.03 0.03 0.00 0.00 -0.15 0.03 -0.03 -0.03 -0.00 -0.00 -0.00 -0.01 -0.02 0.04 0.03 0.04 0.08 0.27 0.07 -0.13 0.06 0.04 0.03 -0.01 0.02 0.27 0.17 -0.04 0.04 -0.07 -0.05 0.13 0.10 0.03 0.01 0.09 0.04 0.13 -0.30 0.04 -0.09 -0.14 -0.30 0.03 -0.02 0.06 -0.03 0.01 -0.06 0.04 -0.00 0.05 0.06 -0.01 0.04 -0.05 0.01 -0.02 -0.03 -0.00 -0.03 0.03 0.07 0.16 -0.04 0.24 0.20 0.25 0.17 -0.12 0.10 -0.06 -0.01 0.03 0.07 0.02 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.04 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.15 -0.01 -0.01 -0.00 0.19 0.01 0.19 -0.07 0.00 -0.08 -0.10 -0.04 -0.06 -0.01 -0.00 0.03 0.11 0.04 0.10 0.09 -0.01 0.12 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 -0.01 -0.17 0.00 -0.16 0.02 0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.14 0.11 -0.07 -0.08 0.01 -0.18 -0.41 -0.03 -0.40 -0.40 -0.07 -0.38 0.10 0.03 0.10 0.12 -0.03 0.11 0.00 0.00 -0.00 -0.01 0.03 -0.05 0.03 0.01 0.03 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 -0.02 0.01 -0.02 0.02 0.05 0.09 -0.15 -0.02 -0.08 0.02 -0.04 -0.04 -0.01 -0.08 -0.03 0.06 0.22 0.10 0.03 0.00 0.02 0.07 -0.05 -0.02 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.04 0.24 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 -0.01 0.15 -0.13 -0.03 -0.01 -0.03 0.01 0.01 0.02 0.11 0.08 0.04 0.05 -0.07 0.09 0.05 0.09 -0.10 -0.01 -0.08 -0.03 -0.01 0.25 0.08 0.08 0.18 0.25 0.02 -0.01 0.08 -0.03 -0.03 -0.02 0.04 0.02 0.05 0.04 0.01 0.05 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.07 -0.16 -0.11 0.17 -0.56 0.15 0.02 0.26 -0.03 -0.04 -0.15 -0.03 -0.06 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.01 0.00 0.07 0.05 0.01 0.12 0.05 -0.00 -0.01 -0.01 -0.03 -0.01 -0.11 0.17 -0.10 0.01 0.00 -0.01 0.03 -0.13 -0.05 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.02 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.02 0.04 0.02 -0.01 -0.02 -0.09 0.00 -0.00 0.00 -0.03 0.04 0.02 0.01 -0.05 -0.11 0.05 0.04 0.05 -0.00 -0.01 -0.01 -0.03 0.10 -0.12 -0.11 0.18 -0.12 0.00 -0.00 0.06 -0.03 -0.04 -0.05 -0.01 -0.00 0.00 0.02 -0.00 0.02 -0.01 0.01 -0.00 0.02 0.01 0.02 0.01 -0.01 -0.15 0.15 -0.05 0.62 -0.06 0.01 -0.06 0.07 -0.17 0.54 -0.04 0.02 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.10 0.22 0.01 -0.00 0.00 0.00 0.03 -0.02 0.01 0.09 0.03 -0.14 -0.11 -0.10 0.07 0.00 -0.00 0.00 0.12 -0.01 -0.19 -0.12 -0.17 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.13 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 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 -0.16 0.29 0.01 -0.12 0.25 -0.00 0.27 0.13 0.14 0.11 0.02 0.30 0.36 -0.20 0.09 0.26 -0.27 0.21 0.00 0.01 0.00 0.01 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.02 -0.00 -0.00 0.00 0.01 0.00 0.01 0.03 0.01 0.05 -0.05 -0.01 -0.06 0.00 0.00 -0.00 0.04 0.01 0.06 -0.06 -0.01 -0.07 -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 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 -0.03 -0.04 -0.06 -0.27 -0.05 -0.27 0.36 0.05 0.37 -0.31 -0.03 -0.30 0.42 0.07 0.43 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.06 -0.04 -0.09 -0.01 -0.02 -0.00 0.08 0.01 0.08 -0.10 -0.02 -0.02 -0.03 0.01 -0.05 0.01 -0.00 0.00 -0.11 0.01 -0.02 -0.01 0.02 -0.06 -0.00 -0.00 -0.00 0.02 -0.03 -0.01 -0.00 0.02 -0.00 0.06 -0.02 0.04 0.03 -0.03 -0.01 -0.02 0.05 0.01 -0.03 -0.03 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.02 -0.00 0.03 -0.01 -0.07 0.06 0.15 -0.12 -0.18 -0.23 0.28 0.05 0.38 0.17 0.01 0.16 0.38 0.16 0.48 0.23 0.08 0.22 0.00 -0.00 -0.01 -0.01 -0.02 0.02 0.04 0.02 -0.01 0.03 0.05 0.04 -0.00 0.00 -0.00 -0.01 0.03 0.01 0.00 -0.00 0.00 0.02 0.02 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.14 -0.06 -0.09 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.00 0.08 0.01 0.03 0.02 -0.06 -0.06 -0.00 -0.04 -0.01 -0.04 0.03 0.01 0.01 0.01 -0.00 0.03 0.06 -0.02 0.11 0.03 0.00 0.01 0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.08 -0.08 -0.07 -0.02 0.08 -0.08 -0.02 0.01 -0.02 0.12 -0.09 -0.02 -0.07 0.19 -0.04 -0.10 -0.11 0.04 0.00 -0.01 0.00 0.12 -0.03 0.12 0.04 0.08 0.03 0.04 -0.01 0.05 -0.00 0.02 0.01 -0.08 -0.01 -0.10 -0.10 -0.02 -0.09 -0.12 -0.04 -0.15 -0.13 -0.05 -0.14 -0.01 -0.02 -0.00 0.04 -0.11 0.43 0.16 0.07 -0.08 0.19 0.11 0.61 -0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 0.01 -0.01 -0.03 0.03 0.04 -0.11 -0.06 -0.00 0.00 0.01 0.02 0.02 0.13 -0.11 0.05 -0.03 -0.04 0.01 0.02 0.17 0.02 0.03 0.00 0.03 -0.01 -0.00 -0.01 -0.00 0.01 -0.02 0.02 -0.01 0.15 -0.02 -0.00 -0.00 -0.01 0.02 -0.02 -0.01 0.03 -0.01 -0.06 0.06 -0.02 -0.02 -0.03 -0.09 0.01 -0.01 0.01 -0.06 0.04 0.05 0.01 -0.09 -0.10 0.06 0.05 0.03 -0.00 0.00 0.00 -0.12 0.03 0.01 0.12 -0.25 0.21 -0.01 -0.03 -0.18 0.08 0.05 0.09 0.05 0.00 0.04 0.06 0.02 0.05 0.08 0.02 0.09 0.09 0.05 0.11 -0.02 -0.01 0.18 0.10 -0.04 0.40 -0.11 -0.03 -0.06 0.06 -0.22 0.57 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 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.01 0.01 -0.01 0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.03 0.03 -0.17 -0.00 0.00 -0.02 0.01 -0.01 0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 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 -0.02 0.03 -0.01 0.00 -0.03 0.19 -0.16 0.94 0.02 -0.02 0.12 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.05 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.04 -0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.08 -0.17 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 0.01 -0.03 0.01 -0.03 -0.03 -0.01 0.04 -0.02 -0.00 0.02 0.06 -0.03 -0.03 -0.04 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.42 0.85 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.01 -0.03 -0.01 -0.08 0.20 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.03 0.01 0.03 -0.02 -0.05 0.16 0.10 -0.07 0.02 0.05 0.03 -0.05 -0.00 -0.07 -0.01 -0.01 0.04 -0.01 -0.03 0.04 0.01 0.00 0.01 0.00 0.02 0.02 0.02 -0.03 0.03 0.01 0.00 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.15 0.08 -0.08 0.00 -0.17 0.06 -0.05 0.19 0.58 -0.31 -0.32 -0.42 -0.06 0.00 0.02 -0.05 -0.05 0.00 -0.13 0.05 -0.12 -0.12 -0.10 -0.19 0.01 0.06 -0.07 0.00 -0.00 0.01 -0.02 -0.01 0.01 0.00 -0.03 0.04 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 -0.02 0.03 -0.00 -0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.16 -0.01 0.01 -0.00 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.11 -0.21 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.40 0.87 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.18 -0.02 0.02 -0.02 -0.03 0.03 0.01 -0.18 -0.09 -0.19 0.33 0.15 0.03 0.03 -0.06 -0.04 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.26 0.13 0.05 0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 -0.31 -0.23 -0.10 -0.06 0.13 -0.02 -0.03 -0.14 -0.03 0.02 -0.06 -0.12 0.06 0.08 0.09 0.00 -0.00 -0.02 -0.00 0.01 -0.02 0.03 -0.01 0.03 0.03 0.03 0.05 0.35 -0.25 -0.08 -0.00 0.00 0.00 0.03 0.01 -0.01 0.01 0.04 0.01 -0.16 -0.38 -0.23 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.03 -0.03 0.03 0.09 -0.07 0.09 -0.02 -0.01 -0.03 0.02 0.01 -0.09 -0.06 0.20 0.04 0.02 -0.01 -0.03 -0.02 -0.12 -0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.04 0.04 0.00 0.01 0.01 0.02 0.02 -0.01 0.03 0.04 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.06 0.02 0.02 0.01 -0.07 -0.03 0.02 0.02 0.00 -0.03 -0.03 -0.02 0.46 -0.39 0.25 0.03 0.46 -0.18 -0.05 0.09 0.09 -0.05 -0.09 -0.08 0.09 0.02 0.11 0.13 0.01 0.15 -0.11 0.00 -0.11 -0.14 -0.04 -0.16 0.05 -0.05 -0.06 -0.01 -0.01 -0.06 -0.08 -0.01 0.00 -0.01 -0.10 0.07 -0.08 -0.01 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.02 0.01 -0.04 -0.03 -0.02 -0.00 0.00 0.00 0.02 0.03 0.00 0.03 -0.05 -0.01 -0.05 -0.06 -0.01 -0.08 -0.01 -0.01 0.00 0.04 0.01 0.05 0.06 0.02 0.06 -0.01 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 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 0.08 -0.04 -0.00 -0.09 0.04 -0.02 -0.01 -0.10 0.02 0.04 0.03 0.30 0.05 0.32 0.41 0.07 0.41 -0.26 -0.04 -0.27 -0.35 -0.04 -0.34 -0.01 0.01 0.01 0.01 -0.00 0.05 0.02 0.00 0.00 -0.01 0.03 -0.05 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 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 -0.12 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.02 -0.03 0.11 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.02 0.02 0.01 0.02 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.02 -0.00 -0.02 -0.02 -0.00 -0.02 0.02 0.01 0.02 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.14 -0.09 0.69 0.02 -0.01 0.10 -0.13 0.10 -0.64 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.01 -0.08 0.06 0.01 0.06 -0.00 0.00 0.00 0.06 0.01 0.07 -0.05 -0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.41 0.07 0.43 -0.31 -0.04 -0.33 -0.35 -0.05 -0.37 0.27 0.04 0.27 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.05 0.04 -0.00 -0.01 -0.02 -0.00 0.31 -0.03 -0.01 -0.08 0.01 0.00 0.00 -0.06 -0.06 -0.00 0.01 0.00 0.05 0.05 0.05 0.01 -0.03 -0.01 0.11 0.14 -0.13 -0.16 -0.03 0.15 -0.01 -0.01 0.01 -0.09 -0.04 0.10 0.08 0.07 -0.09 -0.19 0.10 0.05 -0.01 0.02 0.00 0.01 -0.01 -0.00 0.05 -0.14 -0.03 0.02 -0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.08 -0.03 -0.13 -0.10 -0.18 -0.00 -0.12 0.01 -0.02 0.02 -0.01 -0.04 0.06 -0.03 0.24 0.04 -0.23 -0.15 -0.21 0.20 -0.10 -0.23 0.11 0.19 -0.04 -0.19 -0.24 0.25 0.10 0.01 -0.02 -0.01 0.01 -0.03 -0.01 -0.01 0.02 0.01 -0.23 0.16 0.05 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 0.04 0.00 -0.01 -0.01 -0.00 0.28 -0.03 -0.01 -0.07 0.01 0.00 0.01 -0.06 -0.05 -0.00 -0.01 -0.00 0.03 0.04 0.04 -0.01 0.03 0.01 -0.12 -0.15 0.14 0.17 0.03 -0.17 -0.01 -0.01 0.01 0.10 0.04 -0.10 -0.08 -0.08 0.09 -0.18 0.09 0.05 -0.01 0.02 0.00 0.01 -0.01 -0.00 -0.06 0.15 0.03 0.02 -0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.08 -0.03 -0.12 -0.07 -0.16 0.01 -0.12 0.03 0.01 -0.03 -0.01 0.03 -0.04 0.02 -0.26 -0.04 0.24 0.17 0.23 -0.21 0.11 0.25 -0.12 -0.21 0.05 0.21 -0.22 0.22 0.10 0.01 -0.02 -0.01 0.01 -0.03 -0.01 -0.01 0.02 0.01 -0.21 0.14 0.05 0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.03 -0.03 -0.05 0.00 0.01 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 -0.11 0.00 0.02 -0.00 -0.00 0.00 0.19 0.08 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.09 -0.03 -0.01 -0.15 0.28 0.07 0.18 -0.11 -0.06 0.00 -0.00 -0.00 0.13 -0.10 -0.04 -0.09 0.11 0.04 -0.09 -0.09 0.00 -0.01 0.03 0.01 0.06 -0.28 -0.15 -0.05 0.24 -0.16 -0.01 0.01 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 0.01 0.00 0.09 -0.02 -0.02 0.14 -0.33 -0.04 0.01 -0.46 -0.08 -0.38 0.04 0.08 0.00 0.01 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.07 -0.05 -0.08 -0.13 -0.06 -0.04 0.01 0.02 0.01 0.01 0.01 0.00 -0.18 0.01 -0.03 -0.02 -0.01 0.00 0.33 0.10 0.18 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.03 -0.00 0.04 0.01 0.00 -0.01 -0.01 0.00 0.00 0.11 -0.03 -0.01 0.08 -0.17 -0.05 -0.10 0.05 0.01 0.00 -0.01 0.00 -0.05 0.05 0.01 0.05 -0.05 -0.02 0.04 0.05 0.00 -0.03 0.04 0.02 -0.00 -0.42 -0.34 -0.10 0.32 -0.22 0.03 -0.06 -0.05 -0.05 0.10 -0.02 -0.01 0.02 0.01 0.03 0.03 0.00 0.01 0.01 -0.01 -0.04 0.04 0.03 0.10 0.04 0.01 -0.06 0.17 0.09 0.04 0.31 0.06 0.22 -0.00 -0.05 -0.06 0.07 0.04 -0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.09 0.00 0.06 -0.07 -0.04 -0.00 -0.00 0.00 -0.10 -0.04 0.10 0.08 0.09 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 0.31 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 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.00 0.01 0.02 0.22 -0.29 -0.15 0.06 -0.39 0.00 -0.12 -0.46 0.18 0.35 -0.15 -0.33 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.08 -0.01 -0.13 -0.02 0.02 0.00 0.00 -0.00 0.05 -0.08 -0.02 -0.05 0.13 0.03 0.25 0.17 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.02 0.02 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.27 -0.49 0.01 -0.12 -0.66 -0.09 -0.24 0.11 0.05 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 -0.15 0.09 0.04 -0.03 -0.02 -0.00 0.00 0.00 -0.00 0.04 0.01 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.10 -0.04 -0.02 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 0.21 0.02 0.01 0.03 -0.06 -0.01 -0.07 -0.03 -0.14 0.02 -0.02 0.01 -0.03 0.04 -0.03 -0.03 0.04 0.02 0.01 -0.06 0.00 0.01 -0.07 0.00 -0.04 0.05 0.03 -0.01 -0.57 -0.29 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.57 -0.31 -0.14 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 0.01 0.00 0.01 0.03 0.04 -0.04 0.00 -0.08 0.01 -0.05 0.05 0.04 -0.00 -0.00 0.00 -0.05 0.05 0.04 0.00 -0.08 0.01 -0.01 -0.01 -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 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.13 0.13 -0.10 0.16 -0.17 0.14 0.23 -0.30 -0.18 -0.06 0.43 -0.01 -0.05 0.46 -0.02 0.28 -0.36 -0.23 0.00 -0.06 -0.03 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.00 -0.00 0.06 -0.03 -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 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.09 0.01 -0.05 -0.04 -0.00 -0.00 0.00 0.00 -0.07 0.04 0.02 0.06 0.03 -0.01 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.21 -0.57 -0.03 -0.10 -0.04 0.01 0.73 0.20 -0.11 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.11 -0.04 -0.03 0.02 -0.01 0.02 0.05 0.00 0.00 -0.02 0.04 0.02 0.02 0.02 -0.00 0.01 0.00 -0.01 -0.05 0.02 -0.00 0.01 0.02 -0.04 -0.02 0.02 0.02 -0.01 -0.04 0.02 -0.02 -0.04 -0.00 0.00 -0.02 -0.00 -0.01 0.02 0.01 0.06 -0.05 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.02 0.02 0.01 -0.12 -0.04 -0.16 0.22 0.22 0.44 -0.29 0.34 -0.14 0.29 -0.39 0.21 -0.11 0.10 0.09 -0.02 -0.23 0.03 0.00 -0.06 0.00 -0.06 0.06 0.05 0.08 -0.13 -0.06 -0.01 0.01 0.00 0.02 0.05 0.00 0.10 0.04 -0.01 0.03 0.02 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 -0.10 -0.04 -0.03 0.02 -0.00 0.01 0.05 0.00 0.00 -0.02 0.03 0.02 0.02 0.02 -0.00 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.02 -0.02 0.04 0.02 -0.01 -0.02 0.01 0.04 -0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.00 0.02 -0.02 -0.01 0.06 -0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.09 -0.02 -0.12 0.20 0.19 0.42 0.32 -0.38 0.18 -0.29 0.39 -0.21 0.11 -0.09 -0.08 0.02 0.24 -0.03 -0.00 0.04 -0.00 0.07 -0.07 -0.06 0.07 -0.12 -0.05 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.04 0.03 0.03 0.00 0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.05 0.01 0.03 -0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 0.03 0.00 0.03 -0.02 0.03 -0.35 0.33 0.28 0.00 0.49 -0.08 -0.00 -0.48 0.07 0.28 -0.26 -0.24 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.12 -0.06 0.01 -0.00 0.01 -0.12 0.31 0.09 -0.02 0.06 0.01 -0.02 0.06 0.01 0.01 0.01 0.00 0.08 -0.05 -0.07 -0.00 -0.11 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.23 -0.36 0.07 0.16 -0.33 0.02 0.19 -0.12 -0.15 -0.03 -0.35 0.09 0.09 -0.40 -0.02 0.18 -0.29 -0.13 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.12 -0.05 -0.00 0.00 -0.00 0.02 0.07 0.03 -0.12 -0.03 -0.01 0.02 0.07 0.04 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.01 0.04 0.07 0.06 -0.05 -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 -0.01 0.00 0.00 -0.00 -0.00 -0.08 0.70 0.34 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 0.40 -0.37 -0.17 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.05 -0.03 -0.00 -0.11 -0.08 -0.02 0.02 -0.02 -0.01 0.00 0.03 0.01 0.01 0.02 -0.05 -0.02 0.02 -0.01 -0.03 -0.08 0.09 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.20 0.23 -0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.12 0.09 -0.01 0.04 0.03 0.00 0.00 0.00 -0.00 -0.13 -0.05 0.02 -0.00 -0.09 -0.01 -0.05 0.01 0.01 0.01 0.02 0.01 -0.00 0.14 0.06 0.01 -0.04 0.08 -0.01 -0.00 0.03 0.13 -0.09 0.11 -0.04 0.03 0.04 -0.00 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 0.02 -0.05 -0.02 0.04 -0.00 -0.02 -0.34 -0.66 -0.05 -0.35 -0.19 0.03 -0.05 0.08 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.07 -0.08 0.04 0.00 0.01 -0.01 -0.05 0.02 0.01 0.01 0.00 -0.00 0.01 0.02 -0.01 0.03 -0.08 -0.02 0.01 0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 0.04 0.03 -0.00 -0.02 0.02 0.01 -0.01 -0.00 0.01 -0.01 0.02 0.01 -0.02 0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 -0.03 0.01 0.02 0.03 -0.31 0.39 -0.36 -0.34 0.26 -0.27 0.03 -0.03 -0.04 -0.01 0.01 -0.02 0.01 -0.07 -0.00 0.02 -0.03 -0.02 0.00 -0.02 -0.01 0.08 0.36 0.04 -0.14 -0.37 -0.04 0.14 0.04 -0.02 0.03 -0.06 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.06 0.02 0.01 0.02 0.00 -0.00 0.07 0.03 0.03 -0.03 -0.01 -0.02 -0.03 -0.00 -0.05 0.06 -0.03 0.01 0.01 -0.01 0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.04 -0.12 -0.02 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.03 0.03 -0.00 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.04 0.01 0.01 -0.02 -0.01 0.00 -0.04 -0.05 -0.02 -0.06 -0.14 -0.14 0.05 0.08 0.06 0.24 -0.30 0.28 0.24 -0.19 0.19 -0.02 0.02 0.03 0.01 0.00 0.01 -0.01 0.05 0.00 -0.01 0.02 0.01 0.00 -0.04 -0.02 0.10 0.44 0.05 -0.15 -0.41 -0.04 0.19 0.07 -0.02 0.15 -0.25 -0.11 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.04 0.01 0.03 -0.00 -0.02 -0.14 -0.07 -0.07 0.04 0.02 0.02 0.05 0.04 -0.02 0.02 -0.01 0.02 0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 -0.12 -0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.00 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 -0.00 0.01 0.04 0.01 -0.04 0.01 0.01 0.00 -0.02 -0.00 0.10 0.10 0.05 0.10 0.15 0.18 -0.11 -0.12 -0.21 0.10 -0.12 0.10 0.09 -0.07 0.07 -0.00 0.01 0.01 0.00 0.00 0.01 -0.00 0.02 0.00 -0.01 0.01 0.01 -0.01 0.14 0.07 0.07 0.34 0.04 -0.09 -0.25 -0.03 0.17 0.07 -0.02 -0.32 0.54 0.24 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.06 -0.03 -0.01 0.01 0.03 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.02 0.01 -0.01 0.01 -0.00 -0.04 0.05 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.31 -0.11 -0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.28 0.02 0.06 0.05 0.27 0.03 -0.00 -0.00 0.00 0.00 0.22 0.04 -0.21 -0.06 0.03 0.23 -0.26 -0.09 -0.02 -0.01 -0.01 0.01 0.04 0.03 -0.00 -0.01 0.02 -0.06 0.07 -0.06 -0.02 0.03 -0.02 -0.01 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.05 -0.03 -0.13 -0.32 -0.02 0.05 0.42 0.05 -0.37 -0.10 0.06 0.06 -0.10 -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 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.05 -0.06 0.06 0.10 -0.08 -0.08 0.01 0.15 -0.04 -0.00 0.00 0.00 0.02 0.11 -0.03 0.08 -0.03 -0.07 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.17 -0.11 0.18 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 -0.04 -0.05 0.02 0.03 0.03 -0.05 0.07 0.05 0.13 -0.16 0.09 -0.31 0.30 0.23 0.02 -0.45 0.06 0.02 0.40 -0.08 0.26 -0.20 -0.23 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.03 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 -0.10 -0.03 0.01 0.02 -0.01 0.09 0.05 0.02 0.15 0.12 0.06 0.05 0.05 0.02 -0.00 0.01 -0.00 0.04 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.02 -0.03 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.08 -0.12 -0.06 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.12 0.01 0.00 0.17 0.37 0.41 -0.23 -0.33 -0.43 0.02 -0.02 0.02 0.02 -0.03 0.02 -0.03 0.03 0.03 0.00 -0.05 0.01 0.00 0.05 -0.01 0.03 -0.02 -0.03 -0.08 -0.20 -0.09 0.02 0.09 0.01 0.00 -0.03 -0.01 0.08 0.03 -0.01 0.15 -0.26 -0.12 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.03 -0.00 0.00 -0.00 0.10 0.07 -0.10 -0.03 0.03 0.02 0.00 -0.04 0.00 0.00 0.00 -0.00 0.01 -0.12 0.01 -0.07 0.07 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.12 -0.14 -0.08 -0.21 0.25 -0.13 -0.22 0.22 0.18 0.00 -0.39 0.05 0.01 0.48 -0.08 0.31 -0.30 -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 -0.12 0.05 0.05 0.00 0.01 -0.02 0.00 0.07 0.03 -0.08 -0.08 -0.04 -0.02 -0.07 -0.10 -0.00 0.00 -0.00 0.04 0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 0.07 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.07 -0.09 -0.04 0.32 0.49 0.67 0.00 -0.07 -0.02 0.01 -0.01 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.20 -0.16 -0.08 0.02 0.05 0.01 0.02 -0.00 -0.00 0.08 0.02 -0.01 -0.12 0.09 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 0.09 0.02 0.03 0.00 0.00 -0.01 0.01 -0.08 -0.03 0.02 0.04 0.02 -0.09 -0.06 -0.11 -0.00 0.00 -0.00 0.03 0.03 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.08 -0.04 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.05 0.08 0.04 0.31 0.22 0.44 0.23 0.34 0.47 -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 -0.15 0.31 0.15 0.02 0.03 0.00 0.01 -0.00 -0.00 0.05 0.01 -0.01 0.18 -0.12 -0.06 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.12 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.15 -0.17 0.00 0.14 0.04 -0.02 0.00 0.00 -0.00 0.17 0.10 -0.02 -0.14 -0.14 0.00 -0.09 0.14 0.04 -0.00 -0.00 -0.00 -0.03 -0.07 -0.10 -0.01 -0.03 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.09 -0.20 -0.05 0.01 -0.48 -0.09 0.69 0.05 -0.12 -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 0.03 -0.00 -0.05 0.00 -0.00 0.00 -0.11 -0.06 0.10 -0.03 0.15 0.01 0.08 -0.13 -0.05 -0.00 0.00 0.00 0.07 -0.11 -0.05 -0.03 0.14 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.06 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 0.01 0.01 0.00 0.00 -0.00 -0.19 0.18 0.22 0.23 -0.03 0.11 0.32 -0.16 -0.28 0.09 0.41 -0.15 0.09 0.32 -0.13 0.27 -0.12 -0.25 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 -0.11 -0.05 0.00 0.00 -0.01 -0.03 0.06 0.03 0.03 0.01 0.01 -0.05 0.08 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.07 0.03 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.06 -0.03 0.59 -0.32 0.03 -0.07 -0.35 0.54 -0.01 0.00 0.01 0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.21 -0.10 0.00 0.02 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 -0.14 0.09 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.08 -0.05 0.00 -0.00 0.00 0.01 0.02 -0.02 0.00 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 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 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.31 0.15 0.58 0.32 0.61 0.20 -0.04 0.02 0.03 -0.01 -0.10 0.02 -0.01 -0.04 0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.08 -0.13 -0.06 -0.00 -0.01 0.01 -0.03 0.08 0.04 0.03 0.03 0.01 -0.01 -0.03 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.06 0.03 0.01 -0.01 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.04 -0.08 -0.04 -0.39 0.38 0.15 0.23 0.67 -0.13 -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 -0.06 -0.15 -0.07 -0.02 -0.06 -0.01 -0.02 -0.05 -0.00 -0.04 -0.02 0.00 -0.19 0.13 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 0.02 0.01 0.03 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.03 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 -0.07 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.11 -0.06 -0.03 0.02 0.15 0.02 0.00 0.00 -0.00 0.02 0.17 0.02 0.11 -0.02 -0.03 -0.08 -0.10 -0.00 -0.00 0.01 0.00 0.11 -0.03 0.05 -0.03 -0.10 0.04 -0.01 0.00 0.03 0.02 0.03 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 -0.19 -0.55 -0.04 -0.20 -0.50 -0.05 -0.43 -0.17 0.05 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 0.00 -0.00 0.05 -0.12 -0.03 -0.08 0.01 0.07 0.04 0.08 -0.05 -0.00 -0.00 0.00 0.02 0.16 -0.05 -0.11 0.07 0.10 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.12 -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 0.02 -0.01 -0.02 0.02 0.01 0.25 -0.32 -0.19 0.05 -0.42 0.02 0.03 -0.51 0.05 0.29 -0.32 -0.23 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.11 -0.05 0.00 0.00 -0.00 0.07 -0.10 -0.05 0.01 -0.16 -0.07 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 -0.01 0.26 0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.14 0.21 0.10 -0.04 0.14 0.10 0.05 0.10 -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 0.15 -0.53 -0.25 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.46 -0.36 -0.17 0.00 0.00 -0.00 -0.00 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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.25 -0.25 -0.09 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.23 0.06 0.06 -0.09 0.22 0.05 0.00 0.00 -0.00 0.10 -0.22 -0.06 0.31 -0.09 -0.07 -0.30 0.29 0.11 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.26 -0.25 0.01 0.24 0.13 -0.03 -0.33 -0.28 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.02 0.00 -0.00 0.00 -0.23 -0.15 0.24 0.18 -0.02 -0.17 0.10 0.19 -0.13 -0.01 -0.01 0.00 -0.11 -0.17 0.13 -0.18 0.00 0.18 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.02 0.00 0.23 0.14 -0.24 -0.01 -0.02 -0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.12 -0.01 0.07 -0.24 0.02 -0.14 0.29 0.08 0.11 -0.30 -0.06 -0.12 0.26 0.08 0.10 -0.29 -0.06 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.02 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 -0.02 -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 0.01 0.01 -0.02 -0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.16 -0.16 0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.24 0.14 -0.03 0.19 0.31 0.02 -0.01 -0.01 0.02 -0.14 -0.28 -0.02 -0.27 -0.18 0.02 0.08 0.13 0.01 -0.00 0.00 0.00 0.03 0.00 0.03 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.02 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.03 -0.46 -0.06 0.06 0.36 0.05 0.38 -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 -0.01 0.03 0.01 -0.00 0.00 -0.00 0.08 -0.23 -0.04 -0.18 0.25 0.13 -0.05 0.32 -0.01 -0.00 -0.00 0.00 0.06 -0.26 -0.02 0.12 -0.21 -0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.10 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 0.04 -0.02 -0.02 -0.01 0.01 0.33 -0.21 -0.27 -0.04 -0.42 0.11 0.07 0.26 -0.11 -0.18 0.08 0.17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.18 0.41 -0.40 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.05 -0.00 -0.01 0.01 -0.10 -0.44 0.55 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.02 -0.03 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.24 0.01 -0.22 0.02 0.06 -0.01 -0.04 0.04 -0.09 -0.04 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 -0.03 -0.00 -0.03 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 -0.03 -0.02 0.01 0.01 0.62 0.57 0.11 -0.32 -0.01 0.41 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.06 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.37 -0.51 0.53 0.50 -0.20 -0.14 0.03 0.03 0.01 -0.02 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.00 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.24 0.35 -0.35 0.75 -0.31 -0.19 -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 0.00 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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.37 -0.35 -0.07 -0.51 0.00 0.68 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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.07 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.35 0.77 -0.46 -0.00 -0.00 0.00 -0.18 0.02 0.17 0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.07 -0.01 -0.06 0.00 -0.00 -0.00 -0.02 -0.05 0.03 -0.00 -0.00 -0.00 0.84 -0.24 -0.20 0.03 -0.01 -0.01 -0.09 0.40 0.09 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.05 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 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 0.01 -0.47 0.06 0.43 -0.02 0.00 0.02 0.27 0.61 -0.36 -0.00 -0.00 -0.00 0.09 -0.02 -0.02 0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.06 -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 0.09 0.20 -0.12 0.06 -0.01 -0.05 0.69 -0.10 -0.65 0.04 0.08 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.05 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.04 0.02 0.55 -0.08 -0.51 -0.09 0.01 0.08 0.23 0.51 -0.30 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.03 -0.12 -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 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.08 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.01 -0.06 -0.01 0.00 0.01 0.03 0.06 -0.04 0.00 0.00 0.00 -0.39 0.11 0.09 -0.13 0.04 0.03 -0.19 0.85 0.18 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.08 0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 0.02 0.02 0.92 -0.27 -0.23 -0.02 0.11 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 0.00 -0.09 -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 -0.01 -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 0.96 0.15 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.16 0.14 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 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 -0.06 -0.05 -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 -0.22 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.71 0.60 0.27 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 31.97207 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 409.99265 0.99989 0.01317 0.00708 -0.01315 0.99991 -0.00272 -0.00712 0.00263 0.99997 asymmetric 1 0.01039 0.00565 0.00477 0.21654 0.11783 0.09931 712500.4 10.47 23.08 43.71 53.01 67.73 74.46 111.69 125.04 137.33 155.76 188.43 214.25 248.14 254.11 289.06 365.32 378.18 387.01 436.74 475.48 482.49 497.06 544.14 565.12 571.25 600.50 608.90 658.59 678.88 714.47 738.65 810.05 830.13 915.37 926.32 930.48 948.89 966.15 985.91 1013.03 1035.56 1053.05 1073.72 1165.48 1179.08 1195.20 1209.21 1219.26 1231.64 1265.92 1276.43 1283.90 1305.03 1324.32 1374.70 1387.71 1398.78 1415.04 1476.40 1477.56 1523.48 1547.02 1571.02 1594.35 1627.69 1630.09 1678.89 1701.58 1705.53 1734.54 1757.06 1778.02 1788.07 1840.53 1843.83 1852.08 1867.16 1899.98 1903.64 1930.30 1994.68 1999.55 2027.32 2058.26 2090.50 2094.66 2132.49 2145.46 2181.63 2213.63 2281.20 2318.54 2323.99 2341.10 2511.09 4431.34 4442.02 4518.40 4521.41 4568.06 4595.32 4597.30 4608.19 4616.34 4618.77 4622.19 4691.17 4695.41 0.271377 0.293874 0.294818 0.214517 -2653.525782 -2653.503286 -2653.502342 -2653.582642 184.409 83.743 169.006 0.000 0.000 0.000 0.889 2.981 43.924 0.889 2.981 36.093 182.631 77.782 88.989 1 0.593 1.987 8.643 2 0.593 1.986 7.072 3 0.594 1.984 5.805 4 0.594 1.982 5.422 5 0.595 1.979 4.937 6 0.596 1.977 4.749 7 0.599 1.964 3.950 8 0.601 1.958 3.728 9 0.603 1.952 3.545 10 0.606 1.943 3.300 11 0.612 1.922 2.932 12 0.618 1.904 2.686 13 0.626 1.876 2.408 14 0.628 1.871 2.364 15 0.638 1.839 2.125 16 0.665 1.756 1.703 17 0.670 1.741 1.643 18 0.673 1.730 1.603 19 0.695 1.667 1.397 20 0.713 1.615 1.258 21 0.716 1.605 1.234 22 0.724 1.584 1.187 23 0.748 1.517 1.046 24 0.760 1.486 0.990 25 0.764 1.476 0.974 26 0.780 1.433 0.901 27 0.785 1.420 0.881 28 0.816 1.344 0.773 29 0.829 1.313 0.732 30 0.852 1.258 0.667 31 0.868 1.220 0.625 32 0.919 1.111 0.518 33 0.933 1.081 0.491 0.213250e-98 -98.671111 -227.198630 0.142420e+27 26.153572 60.220824 0.253147e+11 10.403372 23.954650 0.100000e+01 0.000000 0.000000 0.326301e+09 8.513618 19.603330 0.172417e+08 7.236581 16.662844 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7971594 4.889E-10 6.9E-6 0.2713771 0.2938737 -2653.5032858 -2653.5023416 -2653.582642 -1.125138,9.0403262,-7.9151882,-5.9332526,3.2636236,2.0794963 C01[X(C17H13Cl3N4S1)] 1.8383403 -1.6713105 0.7864225 -0.1034029 0.0230055 0.0014325 0.0228554 -0.4629537 0.4769637 -0.026107 0.4451878 -0.7019576 -0.1256027 -0.0429797 0.0961134 -0.0802379 -0.4934616 0.4908733 0.146266 0.4880319 -0.8567248 -0.7263079 0.5612315 -0.0361914 0.5268364 -0.5880458 0.0630736 -0.0420717 0.0778069 -0.146483 -0.8831652 0.3510472 0.1565036 0.3307367 -0.426713 0.1118606 -0.0891498 0.1619854 -0.2041326 -0.2313633 0.0759294 -0.3212718 0.1250446 -0.3581648 0.2957915 -0.2591337 0.1703231 -0.5468381 -1.5631521 0.7488954 0.0564266 1.2631777 -1.8394401 -0.2326231 0.1039577 -0.2108206 -0.4772956 -0.2360839 -0.1469354 0.4195879 -0.1278434 -0.2847429 -0.0079886 0.098066 0.0481113 -0.6174841 -0.8248029 0.1102573 -0.1162603 0.1707126 -0.4998002 0.1596787 -0.0424131 0.0852497 -0.7609358 0.1131414 -0.1453072 0.1611999 -0.0418665 0.3390583 -0.1895705 0.3056628 -0.0957228 0.6100935 0.4519942 0.2846068 -0.1472114 0.3105068 0.2326057 -0.1069538 -0.0034433 -0.1510358 0.2226442 1.5839273 -0.685773 0.0834293 -1.3070587 1.4882256 0.3734762 0.0226695 0.3066454 0.1064514 -0.1740853 0.0081921 -0.0979274 -0.023685 0.053409 -0.1580383 -0.183687 -0.0995067 0.0349668 -0.1219125 -0.012513 -0.0411366 -0.0948542 0.066946 0.0198708 -0.0392215 -0.0227051 -0.0118435 -0.116697 -0.0673349 -0.0813585 -0.0289392 -0.0249985 -0.0296773 -0.0244816 0.0492448 0.0526239 1.0974227 -0.8532101 -0.0957196 -0.8566221 0.8241571 0.3140884 0.0431345 0.1505812 -0.0500563 -0.1383093 -0.0322914 -0.0232865 -0.0478838 -0.2664806 0.1612963 -0.0116137 0.182786 -0.1967417 -0.1389293 -0.0334227 0.0245948 -0.0663068 -0.0733408 0.1104623 0.0700915 0.0671812 -0.3596808 0.1782905 -0.0951619 0.1052107 -0.1321705 0.244176 -0.365753 0.2006722 -0.2049159 0.7496328 -0.0857446 0.1363487 -0.0869543 0.0735371 0.3216967 -0.7059021 0.118934 -0.7914382 0.9233149 -0.2385139 0.0490454 0.0950919 0.1653124 -0.1942963 -0.1693554 -0.2001058 0.0376668 0.0151684 0.0042773 0.0113191 -0.1661701 0.0428342 0.6494501 -0.6696894 -0.1862572 -0.6463656 1.1208863 -0.2035497 0.0971744 -0.0092428 0.1157164 -0.2588573 0.0758499 -0.0405965 0.0762547 -0.2058313 -0.1269336 0.0557832 -0.0800344 0.0784598 -0.2053914 -0.0066073 -0.0426702 -0.0300657 -0.0080315 0.8510159 -0.7527503 0.0429511 -0.7546839 0.6256066 -0.1061874 0.0662217 -0.1346226 0.0397501 0.5386773 -0.0931969 -0.2054446 -0.0699809 0.1247887 -0.0871626 -0.2805757 -0.1133151 0.3806795 0.086486 0.0944565 -0.0852993 0.0966968 -0.0115419 0.0281561 -0.0475011 -0.0528443 0.0265731 0.0131117 -0.0227366 0.0135081 0.0512074 0.1630528 -0.0354651 -0.0491031 0.0021924 0.0499694 -0.050857 0.0369168 -0.0068486 -0.0178791 0.0066198 0.0884514 0.0245673 0.0566822 0.0602278 0.0474822 -0.0607553 0.0457674 -0.1095542 -0.007875 -0.0728176 0.0488663 -0.0245447 -0.0112404 0.1723078 0.0357336 0.0153798 0.0632101 -0.0704689 0.0155157 0.0057259 0.0310092 0.1103256 0.1470009 0.0397485 0.0865921 0.045356 0.0914615 -0.027034 0.0682777 -0.0485773 -0.0093604 0.1671054 0.0359527 0.0639298 0.0268197 0.1182514 -0.029465 0.0807101 -0.0404949 -0.0004403 0.1830535 0.050858 0.0082292 0.0451251 -0.02102 0.0114028 0.0225289 0.0294439 0.1259414 0.0995773 0.0367933 -0.0091468 0.0324305 0.1902128 0.0379197 0.0133616 0.0284661 0.1585308 0.0810931 0.0478845 0.070091 0.039589 0.1436044 0.0243559 0.0764604 0.0260508 0.0680643 0.0961826 0.0424163 0.0659945 0.0277369 0.1583553 0.0168995 0.0574191 0.0265272 0.106463 0.1369712 0.0567898 -0.0036857 0.0407572 0.0826057 0.0891268 0.0011128 0.0909926 0.0736615 0.0402945 0.0539823 0.0011565 0.0649075 0.1633091 0.035177 -0.0065736 0.0285547 0.129109 395.6090708|-76.3147464|417.4645991|-37.7761566|-60.8810576|404.0149977 -0.000005618 0.000003936 -0.000000922 0.000000746 0.000004227 -0.000001497 -0.000005864 -0.000000452 -0.000002051 0.000000299 0.000005643 0.000004949 -0.000010148 -0.000010486 -0.000019925 -0.000003160 0.000009735 -0.000020872 0.000015275 -0.000007467 0.000001816 -0.000007296 -0.000006189 0.000004886 0.000000360 0.000011589 0.000011616 0.000007111 0.000011852 0.000004466 0.000001072 -0.000027175 -0.000000282 0.000003901 -0.000007057 -0.000002121 -0.000001200 0.000002135 0.000008950 -0.000001843 0.000008241 0.000001599 -0.000011459 -0.000003997 0.000028787 0.000001342 0.000005345 -0.000003113 -0.000001734 0.000004102 0.000002097 0.000005787 0.000010968 0.000007738 0.000002974 -0.000009830 -0.000008175 0.000000662 0.000001964 -0.000004669 0.000000419 -0.000004435 0.000007022 -0.000002721 0.000006266 -0.000002008 -0.000000570 -0.000000330 -0.000006162 0.000000418 -0.000009204 0.000001711 0.000009030 0.000007433 -0.000013308 -0.000000349 -0.000002387 -0.000000440 0.000006868 -0.000000236 0.000002333 -0.000000939 -0.000001571 0.000001981 -0.000000678 -0.000000214 -0.000000319 0.000003045 0.000002691 0.000002869 -0.000000141 0.000000603 0.000000945 0.000002671 0.000004052 0.000003036 -0.000000128 0.000001064 0.000001697 -0.000001116 -0.000002020 -0.000005878 -0.000000406 -0.000001254 0.000000843 -0.000004395 -0.000003362 -0.000004446 -0.000002264 -0.000001164 -0.000000616 0.000000046 -0.000003014 -0.000002539 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.3261056414 38 38 38 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 -0.0527802667 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.417483 0.000000 5.422985 9.220356 0.000000 4.756154 6.948297 8.500914 0.000000 4.320815 7.230664 5.968747 3.842244 0.000000 3.064907 6.490571 5.958755 2.652765 3.024602 0.000000 4.314522 8.075290 5.121536 5.079153 1.362131 3.825651 0.000000 6.066594 6.456928 5.785761 5.495443 2.190873 4.460880 2.261522 0.000000 3.638526 7.700270 6.695956 2.752679 1.459425 2.502437 2.466932 3.610894 0.000000 5.368876 6.056932 8.725663 1.849929 5.055607 2.900299 6.239751 6.347703 4.218630 0.000000 3.436856 6.863397 6.772683 1.769845 2.472250 1.271019 3.542356 4.261326 1.528608 2.811469 0.000000 6.087316 4.551995 8.474388 2.797084 5.065642 3.173960 6.244016 5.843253 4.639159 1.505383 3.311185 0.000000 7.234393 4.023033 9.358757 3.370129 5.450108 4.249308 6.707449 5.930712 5.177548 2.522627 4.114263 1.399850 0.000000 5.960453 4.025053 7.607033 3.800915 5.253007 3.107384 6.235839 5.757537 5.066414 2.523884 3.722958 1.397484 2.407407 0.000000 2.743138 6.808164 4.556701 3.990108 2.961554 1.403468 3.270555 4.070622 2.950860 4.251997 2.354331 4.293696 5.316018 3.862645 0.000000 8.114840 2.732011 9.456864 4.619958 5.960118 5.053017 7.121605 5.930346 6.001822 3.807867 5.063111 2.430511 1.391609 2.791059 5.873912 0.000000 6.994798 2.731414 7.711709 4.947825 5.780887 4.132381 6.677316 5.756918 5.907710 3.810276 4.750085 2.429959 2.789862 1.394192 4.589577 2.428547 0.000000 5.434311 6.197291 6.304363 4.195303 1.345010 3.518292 2.212504 1.325576 2.524995 5.157222 3.095697 4.793821 4.908576 4.932364 3.506491 5.145644 5.170142 0.000000 1.761628 8.159525 4.012229 4.861984 3.587457 2.465286 3.463602 4.846556 3.470107 5.275136 3.213902 5.551703 6.637994 5.135347 1.401221 7.261495 5.908290 4.438960 0.000000 4.031827 5.965320 4.020322 4.849547 3.288005 2.417352 3.460992 3.558023 3.797539 4.901021 3.316099 4.498104 5.346810 3.776375 1.401986 5.567453 4.068804 3.348041 2.399836 0.000000 7.986680 1.768819 8.665690 5.261015 6.094125 4.980412 7.088476 5.828814 6.308614 4.288357 5.311036 2.783247 2.395094 2.395715 5.536702 1.392171 1.389473 5.254287 6.917304 4.977318 0.000000 2.713522 8.729018 2.722422 6.206000 4.335173 3.737893 3.802542 5.141540 4.556496 6.573630 4.506877 6.694503 7.740554 6.097131 2.440734 8.202175 6.660327 5.084124 1.391480 2.789370 7.693187 0.000000 4.540503 6.697053 2.733267 6.188107 4.069709 3.699532 3.779751 3.915246 4.798615 6.270985 4.571096 5.837858 6.649144 4.993611 2.432888 6.726763 5.081032 4.136248 2.779020 1.387660 5.986419 2.425596 0.000000 4.002465 8.065465 1.764641 6.749039 4.516699 4.194163 3.924813 4.702363 5.099662 6.978102 5.036040 6.795228 7.724243 6.019862 2.792212 7.950218 6.292341 4.928089 2.388051 2.394147 7.273413 1.387942 1.391710 0.000000 5.415525 7.608251 4.998083 5.865864 2.092845 4.541041 1.320141 1.363694 3.498653 6.856580 4.391703 6.577315 6.881080 6.438814 3.877284 7.038051 6.604020 2.100999 4.262330 3.566966 6.887449 4.354495 3.646705 4.040185 0.000000 4.512311 8.044285 7.733753 2.683170 2.090175 3.363073 3.145568 4.053868 1.090242 4.409248 2.173270 4.910765 5.228386 5.586726 4.003832 6.114961 6.428979 2.899677 4.538920 4.796542 6.642457 5.627817 5.825049 6.167945 4.085431 0.000000 2.925265 8.633291 6.438019 3.427271 2.064887 2.873985 2.505945 4.224863 1.089770 4.862573 2.151242 5.452295 6.133636 5.786854 3.061043 7.000357 6.698359 3.352071 3.110377 4.103170 7.232916 4.138879 4.922592 4.918517 3.761090 1.764565 0.000000 6.209378 6.550147 9.807622 2.351208 5.946952 3.951092 7.176963 7.264830 5.016899 1.091574 3.718815 2.159758 2.771746 3.318076 5.321107 4.118655 4.509025 6.033513 6.286618 5.991499 4.806963 7.609221 7.361840 8.058438 7.816718 5.024179 5.647185 0.000000 4.770651 6.550365 8.306451 2.423612 5.319102 2.673101 6.358654 6.710289 4.432361 1.088418 2.933610 2.164453 3.429268 2.644995 3.930611 4.591005 4.035489 5.588788 4.786325 4.709646 4.809095 6.073285 6.011633 6.578548 7.055346 4.808765 4.875773 1.772069 0.000000 7.612084 4.872272 10.137146 3.239736 5.699370 4.762567 7.026649 6.337109 5.281938 2.726197 4.356313 2.155395 1.084604 3.393031 5.941574 2.140385 3.874448 5.222457 7.203002 6.123329 3.376525 8.380053 7.455915 8.468266 7.280935 5.111729 6.249506 2.646765 3.775177 0.000000 5.284875 4.873506 7.050095 3.996746 5.352517 2.769424 6.197297 6.038772 5.080160 2.726667 3.669866 2.150242 3.390492 1.082142 3.387428 3.873172 2.142305 5.255429 4.504781 3.450202 3.375202 5.442718 4.601075 5.466847 6.512957 5.742417 5.623325 3.596782 2.398884 4.291074 0.000000 9.047703 2.870497 10.290181 5.316231 6.545886 5.993234 7.717539 6.339443 6.655378 4.676969 5.868829 3.412893 2.155487 3.873654 6.806111 1.082609 3.407672 5.617014 8.196680 6.457534 2.155146 9.120307 7.572082 8.825115 7.543992 6.637451 7.699844 4.847173 5.545914 2.471648 4.955763 0.000000 7.198735 2.871759 7.262881 5.811875 6.248317 4.571662 6.971979 6.043021 6.498793 4.679046 5.380590 3.411298 3.872454 2.156474 4.740489 3.408549 1.082599 5.650314 5.963330 4.009630 2.153399 6.521210 4.781944 5.999913 6.806723 7.138128 7.202598 5.427198 4.717990 4.957032 2.473437 4.300186 0.000000 5.941761 5.493243 7.125325 3.744823 2.132006 3.571684 3.239372 2.154409 2.845698 4.579791 3.060992 4.082011 3.980423 4.393991 3.903724 4.197481 4.596242 1.079012 5.026407 3.751462 4.483419 5.821219 4.735446 5.671851 3.159442 3.000819 3.854542 5.369267 5.180165 4.241351 4.909245 4.604192 5.229536 0.000000 4.882889 4.900046 4.879926 4.668728 3.449165 2.613150 3.901591 3.397250 4.013853 4.545269 3.393169 3.847618 4.532810 3.082015 2.140789 4.588625 3.149219 3.118510 3.378017 1.082996 3.946640 3.872319 2.146850 3.380687 3.812470 4.876903 4.568425 5.605748 4.534163 5.375364 3.025695 5.453745 3.159148 3.250761 0.000000 2.841445 9.803995 2.869330 6.962521 5.107980 4.613431 4.431393 6.000342 5.234809 7.401660 5.299831 7.647847 8.729929 7.085500 3.417351 9.246708 7.700403 5.977778 2.151227 3.870778 8.757295 1.081429 3.408284 2.156235 5.060724 6.262257 4.628902 8.399383 6.834419 9.330699 6.374387 10.169965 7.545823 6.765357 4.953706 0.000000 5.622570 6.370771 2.878347 6.940954 4.707094 4.564176 4.396498 4.037795 5.609391 6.927930 5.402174 6.288430 6.961261 5.345737 3.411603 6.821119 5.145620 4.500516 3.861107 2.147788 5.946080 3.405384 1.082093 2.155586 3.943493 6.578581 5.836097 8.006726 6.744659 7.824366 5.070944 7.595316 4.704076 5.047704 2.478329 4.302587 0.000000 5.975795 8.262635 4.651532 6.917786 3.133098 5.433841 2.098514 2.154987 4.486031 7.869946 5.389689 7.556889 7.875065 7.310060 4.585844 7.947670 7.384633 3.142201 4.768412 4.148592 7.693295 4.548315 3.864670 4.075303 1.078575 5.082307 4.600215 8.851509 8.012540 8.314704 7.330559 8.437084 7.469418 4.172252 4.485244 5.126285 4.005236 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2165387 0.1178252 0.0993115 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.52D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79715944971 -2653.79715944943 0.000000000282 -2653.79715945 2 2.646223519612e+03 -1.178922550599e+04 3.724925509897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1874.300S Thu Jul 22 22:10:19 2021 GINC-DEPAZ13 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7971594 RMSD=1.281e-10 Dipole=1.8383403,-1.6713105,0.7864225 Quadrupole=-1.125138,9.0403263,-7.9151882,-5.9332526,3.2636236,2.0794963 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.7488526382 -0.6918031523 3.5467988437 0 3.668743602 1.9375454405 -3.6937236842 0 -4.2296583564 3.3128099373 0.8602696154 0 1.705636427 -2.7708604524 1.0238979469 0 -1.6519086993 -1.8658480861 -0.6103233207 0 0.3023657383 -0.5336862696 1.2749807005 0 -2.9453013301 -1.4463679169 -0.5292579827 0 -2.0359931284 -0.8461807677 -2.5110293995 0 -0.9870607669 -2.5347579948 0.5034357721 0 3.035217423 -1.5045708468 1.2496461747 0 0.2503221362 -1.7653703308 0.9655713369 0 3.2208524623 -0.6392661308 0.0318760981 0 3.7277162753 -1.1824004806 -1.1545786457 0 2.8746653561 0.7144102115 0.0578665777 0 -0.7999535112 0.3302908233 1.1846553417 0 3.8737964741 -0.4015862625 -2.2971917226 0 3.0150343886 1.5137453445 -1.0757698251 0 -1.1293309323 -1.4931150427 -1.79228566 0 -1.7974682835 0.4012660841 2.1661582864 0 -0.8642112058 1.241487611 0.1210977682 0 3.5058897576 0.9399637442 -2.2421623167 0 -2.8445872077 1.3139696549 2.0841157633 0 -1.9083455859 2.1484460187 0.0079128325 0 -2.8910158212 2.1707361179 0.9931631618 0 -3.1241076798 -0.8416524115 -1.6890514283 0 -0.7285982581 -3.5523215898 0.2095151562 0 -1.7038746844 -2.5910019118 1.3223452889 0 3.921304352 -2.1096564734 1.4502816466 0 2.8031242458 -0.9188159763 2.1371583613 0 4.0059527683 -2.2300263707 -1.1923895958 0 2.479590263 1.1498108244 0.9663670419 0 4.2645550848 -0.8288030032 -3.2119794229 0 2.7370495975 2.5597161937 -1.0495131539 0 -0.1096095251 -1.705938744 -2.0736046081 0 -0.0879550724 1.2082792129 -0.6333583498 0 -3.6068932963 1.3421292415 2.8506560943 0 -1.9545452607 2.8261588272 -0.8344026076 0 -4.0664014382 -0.3880160313 -1.9529104153 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.3261056414 38 38 38 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 -0.0527802667 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.417483 0.000000 5.422985 9.220356 0.000000 4.756154 6.948297 8.500914 0.000000 4.320815 7.230664 5.968747 3.842244 0.000000 3.064907 6.490571 5.958755 2.652765 3.024602 0.000000 4.314522 8.075290 5.121536 5.079153 1.362131 3.825651 0.000000 6.066594 6.456928 5.785761 5.495443 2.190873 4.460880 2.261522 0.000000 3.638526 7.700270 6.695956 2.752679 1.459425 2.502437 2.466932 3.610894 0.000000 5.368876 6.056932 8.725663 1.849929 5.055607 2.900299 6.239751 6.347703 4.218630 0.000000 3.436856 6.863397 6.772683 1.769845 2.472250 1.271019 3.542356 4.261326 1.528608 2.811469 0.000000 6.087316 4.551995 8.474388 2.797084 5.065642 3.173960 6.244016 5.843253 4.639159 1.505383 3.311185 0.000000 7.234393 4.023033 9.358757 3.370129 5.450108 4.249308 6.707449 5.930712 5.177548 2.522627 4.114263 1.399850 0.000000 5.960453 4.025053 7.607033 3.800915 5.253007 3.107384 6.235839 5.757537 5.066414 2.523884 3.722958 1.397484 2.407407 0.000000 2.743138 6.808164 4.556701 3.990108 2.961554 1.403468 3.270555 4.070622 2.950860 4.251997 2.354331 4.293696 5.316018 3.862645 0.000000 8.114840 2.732011 9.456864 4.619958 5.960118 5.053017 7.121605 5.930346 6.001822 3.807867 5.063111 2.430511 1.391609 2.791059 5.873912 0.000000 6.994798 2.731414 7.711709 4.947825 5.780887 4.132381 6.677316 5.756918 5.907710 3.810276 4.750085 2.429959 2.789862 1.394192 4.589577 2.428547 0.000000 5.434311 6.197291 6.304363 4.195303 1.345010 3.518292 2.212504 1.325576 2.524995 5.157222 3.095697 4.793821 4.908576 4.932364 3.506491 5.145644 5.170142 0.000000 1.761628 8.159525 4.012229 4.861984 3.587457 2.465286 3.463602 4.846556 3.470107 5.275136 3.213902 5.551703 6.637994 5.135347 1.401221 7.261495 5.908290 4.438960 0.000000 4.031827 5.965320 4.020322 4.849547 3.288005 2.417352 3.460992 3.558023 3.797539 4.901021 3.316099 4.498104 5.346810 3.776375 1.401986 5.567453 4.068804 3.348041 2.399836 0.000000 7.986680 1.768819 8.665690 5.261015 6.094125 4.980412 7.088476 5.828814 6.308614 4.288357 5.311036 2.783247 2.395094 2.395715 5.536702 1.392171 1.389473 5.254287 6.917304 4.977318 0.000000 2.713522 8.729018 2.722422 6.206000 4.335173 3.737893 3.802542 5.141540 4.556496 6.573630 4.506877 6.694503 7.740554 6.097131 2.440734 8.202175 6.660327 5.084124 1.391480 2.789370 7.693187 0.000000 4.540503 6.697053 2.733267 6.188107 4.069709 3.699532 3.779751 3.915246 4.798615 6.270985 4.571096 5.837858 6.649144 4.993611 2.432888 6.726763 5.081032 4.136248 2.779020 1.387660 5.986419 2.425596 0.000000 4.002465 8.065465 1.764641 6.749039 4.516699 4.194163 3.924813 4.702363 5.099662 6.978102 5.036040 6.795228 7.724243 6.019862 2.792212 7.950218 6.292341 4.928089 2.388051 2.394147 7.273413 1.387942 1.391710 0.000000 5.415525 7.608251 4.998083 5.865864 2.092845 4.541041 1.320141 1.363694 3.498653 6.856580 4.391703 6.577315 6.881080 6.438814 3.877284 7.038051 6.604020 2.100999 4.262330 3.566966 6.887449 4.354495 3.646705 4.040185 0.000000 4.512311 8.044285 7.733753 2.683170 2.090175 3.363073 3.145568 4.053868 1.090242 4.409248 2.173270 4.910765 5.228386 5.586726 4.003832 6.114961 6.428979 2.899677 4.538920 4.796542 6.642457 5.627817 5.825049 6.167945 4.085431 0.000000 2.925265 8.633291 6.438019 3.427271 2.064887 2.873985 2.505945 4.224863 1.089770 4.862573 2.151242 5.452295 6.133636 5.786854 3.061043 7.000357 6.698359 3.352071 3.110377 4.103170 7.232916 4.138879 4.922592 4.918517 3.761090 1.764565 0.000000 6.209378 6.550147 9.807622 2.351208 5.946952 3.951092 7.176963 7.264830 5.016899 1.091574 3.718815 2.159758 2.771746 3.318076 5.321107 4.118655 4.509025 6.033513 6.286618 5.991499 4.806963 7.609221 7.361840 8.058438 7.816718 5.024179 5.647185 0.000000 4.770651 6.550365 8.306451 2.423612 5.319102 2.673101 6.358654 6.710289 4.432361 1.088418 2.933610 2.164453 3.429268 2.644995 3.930611 4.591005 4.035489 5.588788 4.786325 4.709646 4.809095 6.073285 6.011633 6.578548 7.055346 4.808765 4.875773 1.772069 0.000000 7.612084 4.872272 10.137146 3.239736 5.699370 4.762567 7.026649 6.337109 5.281938 2.726197 4.356313 2.155395 1.084604 3.393031 5.941574 2.140385 3.874448 5.222457 7.203002 6.123329 3.376525 8.380053 7.455915 8.468266 7.280935 5.111729 6.249506 2.646765 3.775177 0.000000 5.284875 4.873506 7.050095 3.996746 5.352517 2.769424 6.197297 6.038772 5.080160 2.726667 3.669866 2.150242 3.390492 1.082142 3.387428 3.873172 2.142305 5.255429 4.504781 3.450202 3.375202 5.442718 4.601075 5.466847 6.512957 5.742417 5.623325 3.596782 2.398884 4.291074 0.000000 9.047703 2.870497 10.290181 5.316231 6.545886 5.993234 7.717539 6.339443 6.655378 4.676969 5.868829 3.412893 2.155487 3.873654 6.806111 1.082609 3.407672 5.617014 8.196680 6.457534 2.155146 9.120307 7.572082 8.825115 7.543992 6.637451 7.699844 4.847173 5.545914 2.471648 4.955763 0.000000 7.198735 2.871759 7.262881 5.811875 6.248317 4.571662 6.971979 6.043021 6.498793 4.679046 5.380590 3.411298 3.872454 2.156474 4.740489 3.408549 1.082599 5.650314 5.963330 4.009630 2.153399 6.521210 4.781944 5.999913 6.806723 7.138128 7.202598 5.427198 4.717990 4.957032 2.473437 4.300186 0.000000 5.941761 5.493243 7.125325 3.744823 2.132006 3.571684 3.239372 2.154409 2.845698 4.579791 3.060992 4.082011 3.980423 4.393991 3.903724 4.197481 4.596242 1.079012 5.026407 3.751462 4.483419 5.821219 4.735446 5.671851 3.159442 3.000819 3.854542 5.369267 5.180165 4.241351 4.909245 4.604192 5.229536 0.000000 4.882889 4.900046 4.879926 4.668728 3.449165 2.613150 3.901591 3.397250 4.013853 4.545269 3.393169 3.847618 4.532810 3.082015 2.140789 4.588625 3.149219 3.118510 3.378017 1.082996 3.946640 3.872319 2.146850 3.380687 3.812470 4.876903 4.568425 5.605748 4.534163 5.375364 3.025695 5.453745 3.159148 3.250761 0.000000 2.841445 9.803995 2.869330 6.962521 5.107980 4.613431 4.431393 6.000342 5.234809 7.401660 5.299831 7.647847 8.729929 7.085500 3.417351 9.246708 7.700403 5.977778 2.151227 3.870778 8.757295 1.081429 3.408284 2.156235 5.060724 6.262257 4.628902 8.399383 6.834419 9.330699 6.374387 10.169965 7.545823 6.765357 4.953706 0.000000 5.622570 6.370771 2.878347 6.940954 4.707094 4.564176 4.396498 4.037795 5.609391 6.927930 5.402174 6.288430 6.961261 5.345737 3.411603 6.821119 5.145620 4.500516 3.861107 2.147788 5.946080 3.405384 1.082093 2.155586 3.943493 6.578581 5.836097 8.006726 6.744659 7.824366 5.070944 7.595316 4.704076 5.047704 2.478329 4.302587 0.000000 5.975795 8.262635 4.651532 6.917786 3.133098 5.433841 2.098514 2.154987 4.486031 7.869946 5.389689 7.556889 7.875065 7.310060 4.585844 7.947670 7.384633 3.142201 4.768412 4.148592 7.693295 4.548315 3.864670 4.075303 1.078575 5.082307 4.600215 8.851509 8.012540 8.314704 7.330559 8.437084 7.469418 4.172252 4.485244 5.126285 4.005236 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2165387 0.1178252 0.0993115 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.52D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79715944971 -2653.79715944935 0.000000000360 -2653.79715945 2 2.646223519612e+03 -1.178922550599e+04 3.724925509897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0762 304.17 0.0580 0.000 105 106 0.67197 105 108 -0.11524 -2653.64736309 2 Singlet-A 4.6010 269.47 0.0287 0.000 102 106 0.17355 102 109 0.11391 102 110 0.11899 105 107 0.60987 105 108 0.22371 3 Singlet-A 4.7501 261.01 0.1759 0.000 103 106 0.10419 104 106 0.63612 105 106 -0.10710 105 108 -0.13055 105 109 -0.10049 105 110 -0.14030 4 Singlet-A 4.8611 255.06 0.0062 0.000 104 106 0.16266 105 106 0.10257 105 107 -0.23344 105 108 0.59905 5 Singlet-A 4.9104 252.49 0.0321 0.000 103 106 0.55262 103 107 -0.11094 103 108 0.11809 104 106 -0.16139 104 107 -0.15300 104 109 -0.14305 104 110 0.14732 105 110 -0.17270 6 Singlet-A 5.0516 245.44 0.1051 0.000 101 106 0.10805 102 106 -0.12228 103 106 -0.23000 103 107 -0.13584 103 108 0.20003 104 107 -0.10173 105 107 0.11257 105 108 -0.10959 105 109 0.50737 7 Singlet-A 5.1107 242.60 0.0034 0.000 101 107 0.10861 101 108 -0.12607 102 106 -0.20893 103 106 0.20267 104 108 0.18750 104 109 0.18535 105 109 0.10970 105 110 0.41637 105 111 -0.27333 105 112 0.12053 8 Singlet-A 5.1533 240.59 0.0149 0.000 102 106 -0.10757 103 106 0.14508 103 107 0.31719 103 108 -0.18678 104 107 0.41446 105 109 0.28497 105 110 -0.22793 9 Singlet-A 5.1711 239.77 0.0050 0.000 104 108 -0.14470 105 110 -0.16532 105 111 -0.29533 105 112 0.54616 10 Singlet-A 5.2193 237.55 0.0120 0.000 101 106 0.15066 101 107 -0.12944 103 108 0.18364 104 107 0.36748 104 109 -0.23173 104 110 0.23722 105 109 -0.17521 105 110 0.31305 PT56379.900S Thu Jul 22 23:10:23 2021 GINC-DEPAZ13 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7971594 RMSD=1.886e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.7488526382 -0.6918031523 3.5467988437 0 3.668743602 1.9375454405 -3.6937236842 0 -4.2296583564 3.3128099373 0.8602696154 0 1.705636427 -2.7708604524 1.0238979469 0 -1.6519086993 -1.8658480861 -0.6103233207 0 0.3023657383 -0.5336862696 1.2749807005 0 -2.9453013301 -1.4463679169 -0.5292579827 0 -2.0359931284 -0.8461807677 -2.5110293995 0 -0.9870607669 -2.5347579948 0.5034357721 0 3.035217423 -1.5045708468 1.2496461747 0 0.2503221362 -1.7653703308 0.9655713369 0 3.2208524623 -0.6392661308 0.0318760981 0 3.7277162753 -1.1824004806 -1.1545786457 0 2.8746653561 0.7144102115 0.0578665777 0 -0.7999535112 0.3302908233 1.1846553417 0 3.8737964741 -0.4015862625 -2.2971917226 0 3.0150343886 1.5137453445 -1.0757698251 0 -1.1293309323 -1.4931150427 -1.79228566 0 -1.7974682835 0.4012660841 2.1661582864 0 -0.8642112058 1.241487611 0.1210977682 0 3.5058897576 0.9399637442 -2.2421623167 0 -2.8445872077 1.3139696549 2.0841157633 0 -1.9083455859 2.1484460187 0.0079128325 0 -2.8910158212 2.1707361179 0.9931631618 0 -3.1241076798 -0.8416524115 -1.6890514283 0 -0.7285982581 -3.5523215898 0.2095151562 0 -1.7038746844 -2.5910019118 1.3223452889 0 3.921304352 -2.1096564734 1.4502816466 0 2.8031242458 -0.9188159763 2.1371583613 0 4.0059527683 -2.2300263707 -1.1923895958 0 2.479590263 1.1498108244 0.9663670419 0 4.2645550848 -0.8288030032 -3.2119794229 0 2.7370495975 2.5597161937 -1.0495131539 0 -0.1096095251 -1.705938744 -2.0736046081 0 -0.0879550724 1.2082792129 -0.6333583498 0 -3.6068932963 1.3421292415 2.8506560943 0 -1.9545452607 2.8261588272 -0.8344026076 0 -4.0664014382 -0.3880160313 -1.9529104153 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2764.3261056414 38 38 38 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 -0.0527802667 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.417483 0.000000 5.422985 9.220356 0.000000 4.756154 6.948297 8.500914 0.000000 4.320815 7.230664 5.968747 3.842244 0.000000 3.064907 6.490571 5.958755 2.652765 3.024602 0.000000 4.314522 8.075290 5.121536 5.079153 1.362131 3.825651 0.000000 6.066594 6.456928 5.785761 5.495443 2.190873 4.460880 2.261522 0.000000 3.638526 7.700270 6.695956 2.752679 1.459425 2.502437 2.466932 3.610894 0.000000 5.368876 6.056932 8.725663 1.849929 5.055607 2.900299 6.239751 6.347703 4.218630 0.000000 3.436856 6.863397 6.772683 1.769845 2.472250 1.271019 3.542356 4.261326 1.528608 2.811469 0.000000 6.087316 4.551995 8.474388 2.797084 5.065642 3.173960 6.244016 5.843253 4.639159 1.505383 3.311185 0.000000 7.234393 4.023033 9.358757 3.370129 5.450108 4.249308 6.707449 5.930712 5.177548 2.522627 4.114263 1.399850 0.000000 5.960453 4.025053 7.607033 3.800915 5.253007 3.107384 6.235839 5.757537 5.066414 2.523884 3.722958 1.397484 2.407407 0.000000 2.743138 6.808164 4.556701 3.990108 2.961554 1.403468 3.270555 4.070622 2.950860 4.251997 2.354331 4.293696 5.316018 3.862645 0.000000 8.114840 2.732011 9.456864 4.619958 5.960118 5.053017 7.121605 5.930346 6.001822 3.807867 5.063111 2.430511 1.391609 2.791059 5.873912 0.000000 6.994798 2.731414 7.711709 4.947825 5.780887 4.132381 6.677316 5.756918 5.907710 3.810276 4.750085 2.429959 2.789862 1.394192 4.589577 2.428547 0.000000 5.434311 6.197291 6.304363 4.195303 1.345010 3.518292 2.212504 1.325576 2.524995 5.157222 3.095697 4.793821 4.908576 4.932364 3.506491 5.145644 5.170142 0.000000 1.761628 8.159525 4.012229 4.861984 3.587457 2.465286 3.463602 4.846556 3.470107 5.275136 3.213902 5.551703 6.637994 5.135347 1.401221 7.261495 5.908290 4.438960 0.000000 4.031827 5.965320 4.020322 4.849547 3.288005 2.417352 3.460992 3.558023 3.797539 4.901021 3.316099 4.498104 5.346810 3.776375 1.401986 5.567453 4.068804 3.348041 2.399836 0.000000 7.986680 1.768819 8.665690 5.261015 6.094125 4.980412 7.088476 5.828814 6.308614 4.288357 5.311036 2.783247 2.395094 2.395715 5.536702 1.392171 1.389473 5.254287 6.917304 4.977318 0.000000 2.713522 8.729018 2.722422 6.206000 4.335173 3.737893 3.802542 5.141540 4.556496 6.573630 4.506877 6.694503 7.740554 6.097131 2.440734 8.202175 6.660327 5.084124 1.391480 2.789370 7.693187 0.000000 4.540503 6.697053 2.733267 6.188107 4.069709 3.699532 3.779751 3.915246 4.798615 6.270985 4.571096 5.837858 6.649144 4.993611 2.432888 6.726763 5.081032 4.136248 2.779020 1.387660 5.986419 2.425596 0.000000 4.002465 8.065465 1.764641 6.749039 4.516699 4.194163 3.924813 4.702363 5.099662 6.978102 5.036040 6.795228 7.724243 6.019862 2.792212 7.950218 6.292341 4.928089 2.388051 2.394147 7.273413 1.387942 1.391710 0.000000 5.415525 7.608251 4.998083 5.865864 2.092845 4.541041 1.320141 1.363694 3.498653 6.856580 4.391703 6.577315 6.881080 6.438814 3.877284 7.038051 6.604020 2.100999 4.262330 3.566966 6.887449 4.354495 3.646705 4.040185 0.000000 4.512311 8.044285 7.733753 2.683170 2.090175 3.363073 3.145568 4.053868 1.090242 4.409248 2.173270 4.910765 5.228386 5.586726 4.003832 6.114961 6.428979 2.899677 4.538920 4.796542 6.642457 5.627817 5.825049 6.167945 4.085431 0.000000 2.925265 8.633291 6.438019 3.427271 2.064887 2.873985 2.505945 4.224863 1.089770 4.862573 2.151242 5.452295 6.133636 5.786854 3.061043 7.000357 6.698359 3.352071 3.110377 4.103170 7.232916 4.138879 4.922592 4.918517 3.761090 1.764565 0.000000 6.209378 6.550147 9.807622 2.351208 5.946952 3.951092 7.176963 7.264830 5.016899 1.091574 3.718815 2.159758 2.771746 3.318076 5.321107 4.118655 4.509025 6.033513 6.286618 5.991499 4.806963 7.609221 7.361840 8.058438 7.816718 5.024179 5.647185 0.000000 4.770651 6.550365 8.306451 2.423612 5.319102 2.673101 6.358654 6.710289 4.432361 1.088418 2.933610 2.164453 3.429268 2.644995 3.930611 4.591005 4.035489 5.588788 4.786325 4.709646 4.809095 6.073285 6.011633 6.578548 7.055346 4.808765 4.875773 1.772069 0.000000 7.612084 4.872272 10.137146 3.239736 5.699370 4.762567 7.026649 6.337109 5.281938 2.726197 4.356313 2.155395 1.084604 3.393031 5.941574 2.140385 3.874448 5.222457 7.203002 6.123329 3.376525 8.380053 7.455915 8.468266 7.280935 5.111729 6.249506 2.646765 3.775177 0.000000 5.284875 4.873506 7.050095 3.996746 5.352517 2.769424 6.197297 6.038772 5.080160 2.726667 3.669866 2.150242 3.390492 1.082142 3.387428 3.873172 2.142305 5.255429 4.504781 3.450202 3.375202 5.442718 4.601075 5.466847 6.512957 5.742417 5.623325 3.596782 2.398884 4.291074 0.000000 9.047703 2.870497 10.290181 5.316231 6.545886 5.993234 7.717539 6.339443 6.655378 4.676969 5.868829 3.412893 2.155487 3.873654 6.806111 1.082609 3.407672 5.617014 8.196680 6.457534 2.155146 9.120307 7.572082 8.825115 7.543992 6.637451 7.699844 4.847173 5.545914 2.471648 4.955763 0.000000 7.198735 2.871759 7.262881 5.811875 6.248317 4.571662 6.971979 6.043021 6.498793 4.679046 5.380590 3.411298 3.872454 2.156474 4.740489 3.408549 1.082599 5.650314 5.963330 4.009630 2.153399 6.521210 4.781944 5.999913 6.806723 7.138128 7.202598 5.427198 4.717990 4.957032 2.473437 4.300186 0.000000 5.941761 5.493243 7.125325 3.744823 2.132006 3.571684 3.239372 2.154409 2.845698 4.579791 3.060992 4.082011 3.980423 4.393991 3.903724 4.197481 4.596242 1.079012 5.026407 3.751462 4.483419 5.821219 4.735446 5.671851 3.159442 3.000819 3.854542 5.369267 5.180165 4.241351 4.909245 4.604192 5.229536 0.000000 4.882889 4.900046 4.879926 4.668728 3.449165 2.613150 3.901591 3.397250 4.013853 4.545269 3.393169 3.847618 4.532810 3.082015 2.140789 4.588625 3.149219 3.118510 3.378017 1.082996 3.946640 3.872319 2.146850 3.380687 3.812470 4.876903 4.568425 5.605748 4.534163 5.375364 3.025695 5.453745 3.159148 3.250761 0.000000 2.841445 9.803995 2.869330 6.962521 5.107980 4.613431 4.431393 6.000342 5.234809 7.401660 5.299831 7.647847 8.729929 7.085500 3.417351 9.246708 7.700403 5.977778 2.151227 3.870778 8.757295 1.081429 3.408284 2.156235 5.060724 6.262257 4.628902 8.399383 6.834419 9.330699 6.374387 10.169965 7.545823 6.765357 4.953706 0.000000 5.622570 6.370771 2.878347 6.940954 4.707094 4.564176 4.396498 4.037795 5.609391 6.927930 5.402174 6.288430 6.961261 5.345737 3.411603 6.821119 5.145620 4.500516 3.861107 2.147788 5.946080 3.405384 1.082093 2.155586 3.943493 6.578581 5.836097 8.006726 6.744659 7.824366 5.070944 7.595316 4.704076 5.047704 2.478329 4.302587 0.000000 5.975795 8.262635 4.651532 6.917786 3.133098 5.433841 2.098514 2.154987 4.486031 7.869946 5.389689 7.556889 7.875065 7.310060 4.585844 7.947670 7.384633 3.142201 4.768412 4.148592 7.693295 4.548315 3.864670 4.075303 1.078575 5.082307 4.600215 8.851509 8.012540 8.314704 7.330559 8.437084 7.469418 4.172252 4.485244 5.126285 4.005236 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2165387 0.1178252 0.0993115 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= 1124 RedAO= T EigKep= 1.10D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.29D-07 NBFU= 1119 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= 1256 1256 1256 1256 1256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80101770930 -2653.87935064876 -0.078332939467 -2653.87919574674 0.000154902018 -2653.87990510360 -0.000709356856 -2653.87996174100 -0.000056637396 -2653.87996654215 -0.000004801158 -2653.87996753215 -0.000000989992 -2653.87996755785 -0.000000025704 -2653.87996756717 -0.000000009319 -2653.87996756750 -0.000000000327 -2653.87996756800 -0.000000000506 -2653.87996756801 -0.000000000004 -2653.87996757 12 2.645859781106e+03 -1.178943839304e+04 3.725419327335e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT51512.900S Fri Jul 23 00:06:26 2021 GINC-DEPAZ13 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cisCONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8799676 RMSD=6.569e-09 Dipole=1.8709757,-1.6770307,0.7954061 Quadrupole=-1.05496,8.9378457,-7.8828856,-5.7877148,3.4397012,2.1548843 PG=C01[X(C17H13Cl3N4S1)] 0 -1.7488526382 -0.6918031523 3.5467988437 0 3.668743602 1.9375454405 -3.6937236842 0 -4.2296583564 3.3128099373 0.8602696154 0 1.705636427 -2.7708604524 1.0238979469 0 -1.6519086993 -1.8658480861 -0.6103233207 0 0.3023657383 -0.5336862696 1.2749807005 0 -2.9453013301 -1.4463679169 -0.5292579827 0 -2.0359931284 -0.8461807677 -2.5110293995 0 -0.9870607669 -2.5347579948 0.5034357721 0 3.035217423 -1.5045708468 1.2496461747 0 0.2503221362 -1.7653703308 0.9655713369 0 3.2208524623 -0.6392661308 0.0318760981 0 3.7277162753 -1.1824004806 -1.1545786457 0 2.8746653561 0.7144102115 0.0578665777 0 -0.7999535112 0.3302908233 1.1846553417 0 3.8737964741 -0.4015862625 -2.2971917226 0 3.0150343886 1.5137453445 -1.0757698251 0 -1.1293309323 -1.4931150427 -1.79228566 0 -1.7974682835 0.4012660841 2.1661582864 0 -0.8642112058 1.241487611 0.1210977682 0 3.5058897576 0.9399637442 -2.2421623167 0 -2.8445872077 1.3139696549 2.0841157633 0 -1.9083455859 2.1484460187 0.0079128325 0 -2.8910158212 2.1707361179 0.9931631618 0 -3.1241076798 -0.8416524115 -1.6890514283 0 -0.7285982581 -3.5523215898 0.2095151562 0 -1.7038746844 -2.5910019118 1.3223452889 0 3.921304352 -2.1096564734 1.4502816466 0 2.8031242458 -0.9188159763 2.1371583613 0 4.0059527683 -2.2300263707 -1.1923895958 0 2.479590263 1.1498108244 0.9663670419 0 4.2645550848 -0.8288030032 -3.2119794229 0 2.7370495975 2.5597161937 -1.0495131539 0 -0.1096095251 -1.705938744 -2.0736046081 0 -0.0879550724 1.2082792129 -0.6333583498 0 -3.6068932963 1.3421292415 2.8506560943 0 -1.9545452607 2.8261588272 -0.8344026076 0 -4.0664014382 -0.3880160313 -1.9529104153