Gaussian 16 GINC-BELVIS1 PAULAPLA Optimization imibenconazole_trans CONF58 gas EM64L-G16RevC.01 23-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 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-2568294/Gau-5836.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568294/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF58/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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_trans CONF58 gas 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 1.7312 1.7262 1.725 1.8191 1.7431 1.3351 1.4347 1.3424 1.2617 1.3902 1.3105 1.3058 1.3501 1.5199 1.0916 1.0915 1.4976 1.0896 1.0897 1.3898 1.3911 1.3856 1.0832 1.3843 1.0833 1.3946 1.3942 1.3855 1.0811 1.3865 1.0811 1.0794 1.386 1.3806 1.0812 1.3831 1.0809 1.3866 1.0806 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 101.1186 120.3762 109.819 129.7882 123.0201 102.5195 102.6936 112.1353 108.6658 109.3297 108.7567 110.3225 107.5047 108.099 108.03 108.6435 112.0563 112.2533 107.6322 120.9696 112.1176 126.9053 120.9061 120.4503 118.6337 121.0425 119.7607 119.1963 121.0475 119.7323 119.2201 122.4092 119.7807 117.6882 119.2818 120.4693 120.2488 119.283 120.4711 120.2459 110.0509 123.2863 126.6608 119.7512 118.6231 121.6249 121.4357 118.3891 120.1636 119.6718 119.6197 120.7085 119.1517 120.1113 120.7363 119.5139 120.2017 120.2841 119.445 120.0016 120.5525 114.9156 121.7958 123.2878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 176.848 55.3917 -61.0961 -3.324 175.7505 178.8661 0.2123 -59.8919 179.8549 62.7934 118.4599 -1.7933 -118.8548 -0.3829 179.1416 -178.8715 0.6531 177.2336 -1.6941 -76.671 107.438 0.0196 179.7079 0.3628 -179.1418 -0.2415 -179.9246 135.3082 -45.6842 -104.4914 74.5162 13.1869 -167.8056 95.081 -83.7636 -145.9878 35.1677 -24.7285 156.4269 -179.5029 0.7675 -0.6378 179.6326 179.4592 -0.5946 0.5887 -179.4651 0.3321 -179.6058 -179.9367 0.1253 -0.2347 179.6898 179.8188 -0.2567 3.1662 -177.1356 179.1388 -1.1629 178.1989 -3.0341 2.1161 -179.1168 -179.9082 0.0357 0.0299 179.9738 179.8603 -0.0836 -0.0644 179.9917 179.3332 -0.3597 -0.3683 179.9388 -1.5224 178.2711 179.7322 -0.4743 -179.3248 1.011 0.3661 -179.2981 -179.7475 -0.0852 0.4592 -179.8785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2625.2082074918 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= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.82D-07 NBFU= 657 Berny optimization. local minimum Step number 14 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00293 0.00341 0.01065 0.01301 0.01488 0.01642 0.02019 0.02179 0.02223 0.02235 0.02248 0.02254 0.02269 0.02270 0.02273 0.02278 0.02279 0.02280 0.02284 0.02290 0.02299 0.02305 0.02341 0.02426 0.02516 0.02594 0.02809 0.03725 0.05430 0.06274 0.06672 0.06801 0.07134 0.07917 0.10203 0.11151 0.13538 0.14062 0.15939 0.15960 0.15987 0.15996 0.16000 0.16001 0.16002 0.16010 0.16050 0.19654 0.20681 0.22006 0.22306 0.22514 0.23064 0.23431 0.23545 0.23815 0.24470 0.24659 0.24977 0.24995 0.25002 0.25009 0.25068 0.25482 0.26121 0.28212 0.30314 0.31262 0.32313 0.32649 0.32893 0.33010 0.34723 0.34790 0.34861 0.34928 0.35605 0.35629 0.35789 0.35845 0.35858 0.35876 0.35889 0.35920 0.36099 0.37219 0.40610 0.43258 0.43337 0.43381 0.43833 0.45552 0.47133 0.47521 0.47829 0.47902 0.48192 0.48384 0.48469 0.48740 0.51063 0.54093 0.54898 0.58771 0.61223 0.67354 0.84983 -3.62827000e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33062 3.32237 3.31723 3.49236 3.33941 2.56532 2.73827 2.55819 2.39773 2.64947 2.49876 2.49022 2.57607 2.89421 2.06382 2.06305 2.84021 2.05877 2.05942 2.64203 2.64191 2.63017 2.04983 2.63042 2.04982 2.65151 2.64917 2.63008 2.04535 2.62987 2.04533 2.03893 2.62999 2.62081 2.04579 2.62424 2.04327 2.63123 2.04435 2.03923 1.75638 2.10601 1.91313 2.26385 2.15773 1.78711 1.79466 1.97265 1.88740 1.89971 1.89170 1.91990 1.89059 1.90678 1.87082 1.87034 1.96077 1.96255 1.88821 2.11098 1.95098 2.22088 2.10555 2.10611 2.07145 2.11257 2.08825 2.08237 2.11248 2.08843 2.08228 2.14253 2.08663 2.05103 2.07803 2.10925 2.09590 2.07808 2.10911 2.09599 1.92322 2.14541 2.21442 2.09593 2.06138 2.12581 2.12112 2.06057 2.10107 2.08467 2.08476 2.11375 2.07502 2.09881 2.10933 2.08255 2.10426 2.09636 2.08122 2.09172 2.11025 2.00666 2.12443 2.15209 -3.09117 1.06314 -0.96044 -0.09372 3.02165 3.12394 0.00202 -1.09436 3.09456 1.04423 2.02314 -0.07112 -2.12145 -0.00378 3.12096 -3.12338 0.00136 3.06361 -0.04739 -1.31468 1.91217 0.00032 3.13784 0.00367 -3.12024 -0.00252 -3.13996 2.41912 -0.75073 -1.77227 1.34106 0.29183 -2.87802 1.56845 -1.56064 -2.64100 0.51310 -0.50581 2.64829 -3.13447 0.00835 -0.00514 3.13767 3.13391 -0.00808 0.00459 -3.13740 0.00319 -3.13606 -3.13962 0.00431 -0.00209 3.13726 3.13990 -0.00394 0.07478 -3.07938 3.13275 -0.02140 3.09885 -0.07435 0.03809 -3.13511 -3.14016 -0.00059 -0.00090 3.13867 3.13963 0.00005 0.00026 -3.13931 3.12441 -0.00946 -0.00486 -3.13873 -0.02818 3.10739 -3.13744 -0.00187 -3.12663 0.01574 0.00719 -3.13362 -3.14039 0.00042 0.00720 -3.13518 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 0.00002 0.00002 -0.00004 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00005 -0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00014 -0.00013 -0.00013 0.00011 0.00004 0.00015 0.00001 0.00006 0.00008 0.00006 0.00024 0.00025 0.00023 0.00005 -0.00007 -0.00011 -0.00023 0.00003 0.00011 -0.00009 -0.00010 -0.00007 0.00002 -0.00008 0.00005 0.00010 0.00001 0.00012 0.00004 0.00011 0.00004 0.00013 0.00005 0.00022 0.00020 0.00021 0.00020 0.00016 0.00015 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00007 0.00002 0.00008 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00007 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00000 -0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 0.00003 0.00001 0.00004 0.00003 0.00002 0.00005 0.00004 -0.00006 -0.00003 -0.00007 -0.00004 0.00005 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00007 0.00003 -0.00006 -0.00004 0.00001 0.00008 0.00001 0.00007 0.00000 0.00007 -0.00001 0.00003 -0.00004 -0.00001 -0.00000 0.00003 0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00007 -0.00005 -0.00005 -0.00004 0.00007 0.00005 0.00005 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00003 0.00002 0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00013 -0.00011 -0.00012 0.00007 0.00006 0.00019 0.00004 0.00008 0.00012 0.00009 0.00026 0.00030 0.00028 -0.00001 -0.00010 -0.00018 -0.00027 0.00008 0.00009 -0.00007 -0.00009 -0.00005 0.00002 -0.00001 0.00008 0.00004 -0.00003 0.00013 0.00012 0.00012 0.00011 0.00013 0.00012 0.00021 0.00023 0.00017 0.00020 0.00016 0.00018 0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00005 0.00007 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00006 -0.00005 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 3.33062 3.32239 3.31724 3.49235 3.33941 2.56531 2.73828 2.55818 2.39772 2.64944 2.49876 2.49022 2.57606 2.89422 2.06382 2.06306 2.84021 2.05877 2.05942 2.64203 2.64192 2.63017 2.04983 2.63042 2.04982 2.65152 2.64917 2.63007 2.04535 2.62987 2.04533 2.03892 2.62999 2.62082 2.04579 2.62424 2.04327 2.63122 2.04434 2.03923 1.75638 2.10600 1.91312 2.26386 2.15778 1.78712 1.79466 1.97263 1.88742 1.89971 1.89167 1.91993 1.89060 1.90677 1.87080 1.87039 1.96078 1.96254 1.88820 2.11099 1.95099 2.22086 2.10556 2.10610 2.07145 2.11257 2.08825 2.08237 2.11248 2.08843 2.08228 2.14254 2.08663 2.05102 2.07802 2.10925 2.09591 2.07808 2.10911 2.09600 1.92322 2.14542 2.21441 2.09590 2.06138 2.12583 2.12111 2.06058 2.10106 2.08467 2.08476 2.11375 2.07501 2.09882 2.10934 2.08256 2.10425 2.09636 2.08122 2.09172 2.11025 2.00664 2.12443 2.15210 -3.09130 1.06303 -0.96056 -0.09365 3.02171 3.12412 0.00205 -1.09429 3.09468 1.04432 2.02340 -0.07082 -2.12117 -0.00379 3.12086 -3.12356 0.00109 3.06368 -0.04730 -1.31475 1.91208 0.00028 3.13786 0.00365 -3.12016 -0.00248 -3.13999 2.41925 -0.75061 -1.77215 1.34117 0.29196 -2.87790 1.56865 -1.56041 -2.64083 0.51330 -0.50565 2.64848 -3.13445 0.00837 -0.00514 3.13768 3.13389 -0.00809 0.00459 -3.13740 0.00319 -3.13606 -3.13963 0.00431 -0.00209 3.13726 3.13989 -0.00395 0.07479 -3.07941 3.13279 -0.02141 3.09890 -0.07428 0.03812 -3.13507 -3.14016 -0.00059 -0.00089 3.13868 3.13962 0.00005 0.00025 -3.13931 3.12435 -0.00951 -0.00487 -3.13873 -0.02819 3.10738 -3.13747 -0.00190 -3.12659 0.01577 0.00722 -3.13361 -3.14041 0.00041 0.00717 -3.13519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000752 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.806315e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.402 1.3223 1.3178 1.3632 1.5316 1.0921 1.0917 1.503 1.0895 1.0898 1.3981 1.398 1.3918 1.0847 1.392 1.0847 1.4031 1.4019 1.3918 1.0824 1.3917 1.0823 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.6331 120.6654 109.614 129.7089 123.6289 102.3937 102.8262 113.0246 108.1399 108.8456 108.3863 110.0024 108.3226 109.2507 107.1904 107.1628 112.344 112.446 108.1863 120.9501 111.7829 127.2473 120.6394 120.6714 118.6854 121.0414 119.6478 119.3107 121.0362 119.6581 119.3057 122.7578 119.5552 117.5152 119.0622 120.8514 120.0863 119.0653 120.8431 120.0914 110.1925 122.9227 126.8768 120.0878 118.1083 121.8002 121.5311 118.0617 120.3823 119.4429 119.4482 121.1088 118.8899 120.2528 120.8558 119.3215 120.5652 120.1124 119.2451 119.8467 120.9082 114.973 121.7208 123.3057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -177.1111 60.9136 -55.0292 -5.3696 173.1278 178.9884 0.1155 -62.7023 177.3054 59.8299 115.9176 -4.0747 -121.5502 -0.2164 178.8177 -178.9562 0.0779 175.5317 -2.7154 -75.3257 109.5593 0.0186 179.7849 0.2101 -178.7763 -0.1441 -179.9063 138.6052 -43.0137 -101.5438 76.8373 16.7205 -164.8984 89.8653 -89.418 -151.3181 29.3986 -28.9807 151.7361 -179.5919 0.4782 -0.2946 179.7755 179.5598 -0.4629 0.2628 -179.7599 0.1826 -179.6832 -179.8873 0.247 -0.1199 179.7515 179.9027 -0.2259 4.2847 -176.4352 179.4936 -1.2263 177.5508 -4.26 2.1822 -179.6286 -179.9182 -0.0341 -0.0514 179.8327 179.8873 0.0031 0.0149 -179.8693 179.0155 -0.5421 -0.2783 -179.8359 -1.6143 178.0405 -179.762 -0.1072 -179.1426 0.9018 0.4122 -179.5434 -179.9313 0.024 0.4123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484522337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.541087 0.000000 5.364275 14.626793 0.000000 4.547844 6.782475 8.414400 0.000000 4.148931 10.539853 5.862165 3.847866 0.000000 3.017727 8.813279 5.905357 2.625599 2.975319 0.000000 5.257698 10.452501 6.303482 4.120172 1.335071 3.397505 0.000000 5.374464 12.550144 4.911499 5.949893 2.170074 4.569494 2.242955 0.000000 3.526901 9.464114 6.629450 2.709917 1.434686 2.491008 2.403723 3.571946 0.000000 4.923363 6.003729 8.638022 1.819130 5.125759 2.833001 5.277977 7.043632 4.158162 0.000000 3.322303 8.427490 6.705921 1.743120 2.451887 1.261695 2.979543 4.453828 1.519916 2.751486 0.000000 6.257455 4.506153 10.129691 2.691620 6.383422 4.319739 6.441084 8.357939 5.350561 1.497626 4.084272 0.000000 6.602073 3.980985 10.938854 3.533648 7.321270 5.224006 7.550921 9.372127 6.135761 2.512501 4.956681 1.389820 0.000000 7.405303 3.980043 10.867870 3.411419 6.888144 5.106512 6.686025 8.767703 6.016855 2.507895 4.831256 1.391065 2.391568 0.000000 2.708894 10.180061 4.516048 3.946876 2.893728 1.390247 3.427119 3.891744 2.932620 4.182403 2.331600 5.677747 6.544621 6.449231 0.000000 7.958348 2.695776 12.310853 4.698304 8.539483 6.565341 8.693087 10.606584 7.352642 3.790581 6.240891 2.416081 1.385567 2.771169 7.902693 0.000000 8.640025 2.695856 12.246275 4.605132 8.167036 6.470436 7.946341 10.071117 7.251598 3.786606 6.139749 2.416159 2.771285 1.384340 7.822184 2.409132 0.000000 4.254314 11.835450 5.002826 5.091680 1.342377 3.807638 2.190812 1.305847 2.515005 6.274604 3.556228 7.603367 8.495642 8.170044 3.233433 9.755126 9.469429 0.000000 1.731185 11.001275 3.975430 4.746010 3.461811 2.440502 4.336907 4.243515 3.406651 5.045806 3.148511 6.522889 7.178294 7.466430 1.394615 8.561896 8.805512 3.403872 0.000000 3.989005 10.895266 3.980667 4.868133 3.259557 2.408692 3.343897 3.571225 3.797226 5.007938 3.320356 6.457024 7.479324 7.012525 1.394151 8.792467 8.394939 3.400487 2.386521 0.000000 8.873624 1.726169 12.903585 5.132490 8.906294 7.089849 8.858722 10.913698 7.835996 4.277562 6.737584 2.779992 2.391102 2.390870 8.454816 1.385521 1.386462 10.185350 9.282383 9.187513 0.000000 2.686398 12.350913 2.689657 6.096686 4.207046 3.708621 5.016142 4.304263 4.491029 6.376941 4.443553 7.862380 8.529386 8.770774 2.427533 9.914333 10.123154 3.714578 1.385970 2.769804 10.629677 0.000000 4.494230 12.253449 2.700071 6.184335 4.022167 3.681232 4.161410 3.615681 4.781300 6.343700 4.557589 7.804603 8.784282 8.381187 2.420230 10.113779 9.762048 3.690933 2.763171 1.380626 10.543768 2.405237 0.000000 3.973072 12.921219 1.725029 6.701304 4.434640 4.180362 4.926176 3.991242 5.066850 6.925719 5.007051 8.419875 9.245305 9.167592 2.791051 10.615078 10.545871 3.833768 2.387735 2.390592 11.196591 1.383058 1.386591 0.000000 5.834413 11.716284 5.741698 5.395782 2.063540 4.294473 1.310452 1.350124 3.439779 6.456639 4.106828 7.672259 8.798755 7.899479 3.926519 9.962609 9.170738 2.074341 4.679501 3.482684 10.120153 5.006163 3.880053 4.635996 0.000000 2.846893 9.961878 6.449683 3.301232 2.062095 2.904935 3.290248 3.897705 1.091557 4.653153 2.137427 5.857337 6.450690 6.697138 3.116085 7.696408 7.904253 2.643291 3.118248 4.173628 8.339162 4.148163 4.982286 4.964739 4.113462 0.000000 4.432613 9.105258 7.664215 2.639380 2.070342 3.337942 2.721936 4.138391 1.091481 4.360415 2.157267 5.317598 6.065400 5.860893 3.975241 7.160171 6.985067 3.193647 4.485841 4.772396 7.559800 5.570206 5.789681 6.129925 3.845641 1.760551 0.000000 5.183941 6.492821 8.209315 2.392351 5.025360 2.630895 4.968931 6.740441 4.331017 1.089567 2.863310 2.157672 3.362416 2.701704 3.874122 4.529090 4.058315 6.140654 4.941072 4.429938 4.795610 6.178810 5.772893 6.522641 6.056010 4.960346 4.651267 0.000000 4.273327 6.500270 8.281857 2.400834 5.362334 2.761575 5.724787 7.238561 4.339371 1.089676 2.924463 2.160163 2.672180 3.392898 3.971980 4.042587 4.553987 6.371673 4.595525 4.957706 4.801956 5.914233 6.201058 6.601570 6.833648 4.601847 4.710203 1.758924 0.000000 5.974951 4.830460 10.590141 3.646664 7.263325 5.084160 7.674828 9.318499 6.005114 2.718682 4.866516 2.144597 1.083151 3.376408 6.319307 2.134755 3.854414 8.344461 6.755672 7.386070 3.369897 8.088758 8.624993 8.929211 8.894273 6.140541 6.028280 3.676520 2.457786 0.000000 7.469708 4.829807 10.457739 3.429935 6.459341 4.864709 6.071281 8.197445 5.783651 2.710069 4.633534 2.145518 3.376130 1.083277 6.140253 3.854423 2.134015 7.739212 7.291495 6.515052 3.370121 8.536713 7.874308 8.783788 7.227066 6.593188 5.652369 2.519993 3.721801 4.275790 0.000000 8.417331 2.841570 12.992877 5.507071 9.330504 7.344029 9.581422 11.428075 8.076083 4.657997 7.016154 3.395637 2.146574 3.852286 8.647774 1.081120 3.388166 10.509509 9.184536 9.616377 2.144215 10.527800 10.908112 11.316115 10.854769 8.309332 7.877897 5.462842 4.733567 2.462181 4.935535 0.000000 9.537119 2.841266 12.884422 5.365545 8.718230 7.193159 8.350652 10.532618 7.912242 4.652526 6.856001 3.395930 3.852428 2.145509 8.517097 3.388022 1.081145 10.034768 9.585314 8.963492 2.145052 10.875456 10.323580 11.200970 9.534913 8.649118 7.593524 4.760726 5.497255 4.935552 2.461454 4.279688 0.000000 3.793960 12.279719 4.783105 5.498476 2.134805 4.159328 3.218326 2.133868 2.859921 6.666974 3.943576 8.018040 8.776699 8.728221 3.471119 10.064916 10.020976 1.079362 3.194331 3.865353 10.622151 3.353911 3.984470 3.739281 3.132738 2.546780 3.582482 6.647301 6.607726 8.495813 8.403963 10.738250 10.665182 0.000000 4.840097 10.463478 4.838885 4.747243 3.468397 2.611879 3.146394 3.834993 4.039099 4.803416 3.426770 6.155676 7.308167 6.511506 2.132160 8.551325 7.875181 3.857042 3.363512 1.081225 8.790152 3.850999 2.139000 3.373773 3.358632 4.651770 4.867287 4.058555 4.958951 7.371438 5.885820 9.449832 8.341197 4.534928 0.000000 2.818836 13.027787 2.841889 6.821708 4.965736 4.580620 5.901238 5.002357 5.155782 7.128687 5.223333 8.585814 9.128500 9.581556 3.402645 10.510963 10.908488 4.346359 2.142957 3.850612 11.320075 1.080865 3.388028 2.146897 5.860308 4.614187 6.198407 7.035402 6.564697 8.584112 9.424515 11.044226 11.709363 3.745178 4.931775 0.000000 5.574767 12.872589 2.849809 6.965542 4.680588 4.546369 4.562898 3.901614 5.600069 7.084062 5.398498 8.500360 9.558273 8.948140 3.396689 10.853400 10.315072 4.301794 3.843730 2.138878 11.185599 3.384237 1.080595 2.145114 4.056870 5.901578 6.545355 6.401335 7.028946 9.476890 8.343255 11.692337 10.792420 4.709843 2.467511 4.281487 0.000000 6.827127 12.133698 6.190958 6.120196 3.103246 5.070257 2.090566 2.141274 4.423007 7.078480 4.954433 8.226284 9.431413 8.297435 4.718757 10.543182 9.533221 3.114849 5.569047 4.030305 10.579952 5.808882 4.323090 5.236391 1.078692 5.164328 4.739257 6.562925 7.540549 9.618218 7.519085 11.482977 9.789937 4.143905 3.691173 6.694837 4.236005 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3970727 0.0629136 0.0596133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.431914 0.000000 5.416767 14.705262 0.000000 4.577454 6.876549 8.505475 0.000000 4.133051 10.768169 5.946729 3.916562 0.000000 3.066555 8.895474 5.958044 2.653104 3.007381 0.000000 5.287996 10.847503 6.374054 4.248535 1.357511 3.471571 0.000000 5.325748 12.856692 4.963857 6.046672 2.191033 4.613489 2.264682 0.000000 3.539983 9.580994 6.736058 2.734431 1.449030 2.511554 2.439064 3.606368 0.000000 4.926704 6.049974 8.691070 1.848079 5.215019 2.858145 5.452046 7.163096 4.196975 0.000000 3.350069 8.529108 6.779958 1.767139 2.486234 1.268823 3.057865 4.505044 1.531550 2.782693 0.000000 6.201116 4.547023 10.180436 2.739691 6.515667 4.355242 6.691691 8.534382 5.408373 1.502976 4.132746 0.000000 6.425858 4.018290 10.887904 3.529990 7.346421 5.200348 7.711000 9.429876 6.092694 2.520997 4.930746 1.398102 0.000000 7.422989 4.018405 11.021883 3.525707 7.167776 5.213348 7.095503 9.117642 6.195576 2.521345 4.970948 1.398041 2.405334 0.000000 2.748572 10.257285 4.557473 3.989250 2.928484 1.402041 3.488536 3.922483 2.973258 4.209835 2.355001 5.711746 6.501939 6.569535 0.000000 7.771373 2.726470 12.272582 4.717496 8.607890 6.563054 8.912005 10.717468 7.340213 3.805658 6.242318 2.428729 1.391826 2.787082 7.880719 0.000000 8.620364 2.726451 12.392682 4.714097 8.454628 6.573505 8.380816 10.441578 7.426329 3.805963 6.274302 2.428727 2.787006 1.391957 7.937110 2.423886 0.000000 4.188201 12.027210 5.083047 5.152201 1.353735 3.829141 2.215674 1.317766 2.537474 6.343370 3.583272 7.706312 8.474202 8.431495 3.253096 9.774077 9.736688 0.000000 1.762487 10.991796 4.010206 4.785389 3.473324 2.462389 4.373400 4.224590 3.446793 5.055248 3.174753 6.510730 7.068017 7.539216 1.403120 8.458869 8.859468 3.381325 0.000000 4.034082 11.052346 4.017042 4.928972 3.338435 2.422805 3.436520 3.665577 3.864555 5.056290 3.359275 6.536124 7.490750 7.188022 1.401878 8.835008 8.577981 3.483533 2.398220 0.000000 8.758388 1.758125 12.954108 5.195414 9.089278 7.138819 9.195963 11.163542 7.917898 4.291849 6.805182 2.788902 2.399200 2.399256 8.499528 1.391778 1.391666 10.332720 9.251527 9.302676 0.000000 2.711938 12.341928 2.718780 6.147371 4.236871 3.735630 5.055173 4.290548 4.551627 6.390738 4.481704 7.854899 8.416597 8.854638 2.442074 9.806330 10.187761 3.714575 1.391733 2.784929 10.601016 0.000000 4.538645 12.395222 2.730027 6.252438 4.106934 3.702820 4.243511 3.713600 4.863276 6.388939 4.605106 7.874116 8.776407 8.552569 2.433556 10.134351 9.939789 3.787758 2.776462 1.386874 10.644678 2.419429 0.000000 4.005573 12.980729 1.755402 6.760828 4.493759 4.202688 4.981249 4.029585 5.142240 6.951495 5.050067 8.445990 9.176778 9.292810 2.802138 10.562239 10.664131 3.888377 2.394337 2.398643 11.226337 1.388689 1.392389 0.000000 5.835794 12.138370 5.791477 5.526512 2.088494 4.365291 1.322288 1.363197 3.479420 6.632178 4.182189 7.928987 8.955701 8.331386 3.979899 10.184323 9.635494 2.095801 4.693273 3.584184 10.476590 5.018598 3.968955 4.677328 0.000000 2.859255 9.963410 6.590392 3.295072 2.068293 2.933973 3.319500 3.921103 1.092128 4.652770 2.143262 5.843027 6.315810 6.797543 3.176213 7.577511 7.986371 2.654968 3.184095 4.261351 8.316719 4.240267 5.091943 5.072924 4.144036 0.000000 4.464280 9.259264 7.770433 2.660478 2.076904 3.349315 2.727371 4.170788 1.091720 4.402477 2.163645 5.393056 6.053333 6.055901 4.007492 7.183422 7.185350 3.223141 4.530651 4.822911 7.675063 5.635113 5.859183 6.202002 3.866846 1.770377 0.000000 5.270011 6.544618 8.341827 2.406745 5.162479 2.711800 5.178264 6.925349 4.406049 1.089455 2.927952 2.165834 3.391804 2.696025 3.971790 4.561833 4.067330 6.275298 5.029402 4.542575 4.814975 6.274995 5.886727 6.626158 6.282029 5.015090 4.699752 0.000000 4.197919 6.546035 8.211193 2.406594 5.339043 2.691500 5.783960 7.221794 4.294341 1.089799 2.873380 2.167341 2.695738 3.394500 3.887948 4.067418 4.564388 6.313150 4.497911 4.887611 4.816432 5.814790 6.123188 6.505715 6.879786 4.524289 4.691626 1.765134 0.000000 5.716995 4.869301 10.450479 3.589756 7.170147 5.000003 7.715387 9.239893 5.860532 2.723302 4.763765 2.152139 1.084725 3.390454 6.202481 2.142893 3.871722 8.193253 6.565948 7.320253 3.380877 7.892180 8.534475 8.775707 8.919707 5.901634 5.919888 3.711870 2.492529 0.000000 7.570684 4.869341 10.698269 3.582303 6.840163 5.024295 6.578346 8.663084 6.049919 2.724081 4.837838 2.152189 3.390527 1.084720 6.328459 3.871793 2.142952 8.114399 7.442478 6.757511 3.380863 8.705367 8.119305 8.991072 7.766216 6.789475 5.924588 2.494973 3.715404 4.289966 0.000000 8.172066 2.861035 12.896105 5.506856 9.340049 7.316531 9.747802 11.468834 8.012551 4.677060 6.984758 3.411992 2.157247 3.869402 8.589044 1.082353 3.401336 10.457933 9.033099 9.623576 2.149152 10.364047 10.886375 11.211624 11.016611 8.129796 7.854637 5.504654 4.768960 2.477952 4.954100 0.000000 9.560803 2.861136 13.097721 5.501424 9.088627 7.332983 8.874553 11.008949 8.151471 4.677412 7.035063 3.411929 3.869317 2.157270 8.680340 3.401379 1.082342 10.395747 9.688800 9.202758 2.149096 10.995829 10.564062 11.380964 10.104901 8.794897 7.857387 4.769593 5.507673 4.954020 2.477858 4.289707 0.000000 3.679283 12.354937 4.878073 5.520290 2.141133 4.151392 3.242110 2.146412 2.873536 6.677544 3.942632 8.040129 8.660557 8.903198 3.467317 9.977145 10.190001 1.078953 3.146669 3.928696 10.662953 3.343798 4.075623 3.797601 3.154158 2.552649 3.618168 6.732456 6.491849 8.249058 8.697681 10.572440 10.925549 0.000000 4.884245 10.694511 4.877895 4.806683 3.552299 2.617339 3.255494 3.958612 4.095713 4.868086 3.458045 6.275573 7.375581 6.731316 2.136618 8.660425 8.114588 3.953408 3.374781 1.082588 8.970855 3.867454 2.148056 3.385032 3.494243 4.723440 4.901289 4.176710 4.910095 7.363345 6.165406 9.530152 8.638146 4.607045 0.000000 2.835635 12.963780 2.865119 6.867718 4.979720 4.609239 5.924857 4.957684 5.209895 7.133041 5.259222 8.553057 8.979168 9.636956 3.417933 10.355810 10.935507 4.320196 2.149960 3.866151 11.245558 1.081253 3.402046 2.153547 5.849019 4.699820 6.263786 7.125060 6.462709 8.350654 9.569605 10.825616 11.791313 3.707665 4.948658 0.000000 5.620274 13.068455 2.869409 7.043213 4.780835 4.570951 4.657719 4.036538 5.689940 7.142991 5.452079 8.597934 9.584469 9.153983 3.413191 10.915839 10.537093 4.424560 3.858212 2.149341 11.332930 3.397012 1.081821 2.149538 4.172482 6.017335 6.620899 6.524104 6.962697 9.417988 8.620659 11.713930 11.083097 4.828192 2.484539 4.293240 0.000000 6.837247 12.657237 6.221942 6.271936 3.129130 5.152580 2.100810 2.153674 4.464463 7.290774 5.040035 8.541419 9.654878 8.800295 4.776954 10.844458 10.085007 3.136347 5.585287 4.131941 11.024977 5.816231 4.404688 5.267458 1.079114 5.196045 4.758696 6.823035 7.620644 9.705430 8.128252 11.726632 10.458386 4.165778 3.838774 6.676779 4.347984 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852453 0.0618589 0.0584528 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= 654 654 654 654 654 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 2585.2506362044 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 -0.0462434888 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2611.3621027802 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 -0.0499662963 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.5350120429 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 -0.0479107900 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2595.7371978240 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 -0.0473567864 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.4475701360 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 -0.0476823927 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.7816654232 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 -0.0479607338 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.0133417134 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 -0.0479103118 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2599.9717081780 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 -0.0479115990 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.3525936817 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 -0.0479490791 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.3660131131 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 -0.0479446155 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.2866591476 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 -0.0479316174 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1902803388 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 -0.0479221809 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1789064867 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 -0.0479224145 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 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= 654 651 651 654 654 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.14456892484 -2653.30986080851 -0.165291883669 -2653.67991430773 -0.370053499223 -2653.73306738359 -0.053153075856 -2653.76891946579 -0.035852082207 -2653.77002609771 -0.001106631918 -2653.77028499028 -0.000258892567 -2653.77031226368 -0.000027273402 -2653.77031543511 -0.000003171425 -2653.77031581673 -0.000000381623 -2653.77031586745 -0.000000050723 -2653.77031587026 -0.000000002808 -2653.77031587086 -0.000000000599 -2653.77031587090 -0.000000000042 -2653.77031587093 -0.000000000027 -2653.77031587091 0.000000000013 -2653.77031587076 0.000000000153 -2653.77031587 17 2.647026083496e+03 -1.151170442021e+04 3.585748265589e+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. 5.04482160e-01 -2.04666559e-01 3.61944404e-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 -0.006250177 0.010937390 -0.007350935 -0.014565943 0.000230813 0.002755737 0.013699538 -0.002562068 -0.003807945 -0.005024181 0.007338504 0.005895397 -0.004079950 0.008031180 -0.007039690 -0.003152707 -0.007917601 -0.003164964 -0.013020581 -0.007967608 0.010494765 0.014775953 -0.002336627 0.002007669 -0.003965560 0.007480370 -0.002463452 -0.001315914 -0.005216133 -0.004250749 -0.000985094 0.004026111 0.001960185 0.002174148 -0.001012496 -0.001135598 0.001320754 0.002301283 -0.004597637 0.002432182 -0.003127961 0.003463733 0.001319716 -0.001778278 0.000532007 -0.002421832 0.002979790 -0.003976938 -0.000878397 -0.002712513 0.004740950 0.005319167 0.011326739 -0.011804840 0.003805487 -0.003707100 0.001076610 -0.001189630 -0.004625979 0.002683903 0.006377330 -0.000053637 -0.001190557 0.002191073 0.003001439 -0.003932878 0.001435613 -0.004330648 0.003170624 -0.006065312 0.001065856 0.001612572 0.007117867 -0.010838621 0.012839139 0.000701363 -0.000265058 -0.000711557 -0.000436634 -0.000242031 0.000865426 0.000785174 0.000032528 0.000822300 0.000506489 0.000744399 -0.000251089 0.000577077 0.000515393 -0.000940664 0.000884750 -0.000487064 0.000551383 -0.001077714 0.000350455 -0.000351931 -0.000902792 -0.000336343 0.000688442 -0.000725890 -0.000175271 -0.000289849 -0.000656256 0.000000114 0.000886650 0.000255217 0.000310163 -0.000346714 0.000991401 -0.000566101 0.000216254 0.000044266 -0.000413387 0.000344241 0.014775953 0.004829764 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77448720247 -2653.77449068946 -0.000003486987 -2653.77449069391 -0.000000004449 -2653.77449071811 -0.000000024197 -2653.77449071898 -0.000000000875 -2653.77449071992 -0.000000000933 -2653.77449071988 0.000000000034 -2653.77449071956 0.000000000319 -2653.77449071962 -0.000000000060 -2653.77449072 9 2.646269482172e+03 -1.146100138337e+04 3.560826426403e+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) PT128475.100S Fri Jul 23 21:12:24 2021 5.28121913e-01 -1.28957263e-01 2.80004724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7744907 6.997E-9 3.52E-6 -16.3034627,12.245796,4.0576667,0.7625532,1.0738579,-6.1028069 C01 [X(C17H13Cl3N4S1)] -0.5434931 0.2475507 -0.1314507 -0.000002198 0.000001154 -0.000000042 -0.000004484 0.000000007 0.000000463 0.000001591 0.000000171 0.000000475 0.000001653 -0.000000030 0.000002777 0.000004371 -0.000006454 -0.000003645 0.000010533 -0.000001547 -0.000004403 0.000000746 -0.000002499 -0.000011159 -0.000000010 -0.000002934 0.000002030 -0.000000913 0.000007648 0.000004250 -0.000001359 -0.000001272 -0.000001664 -0.000006751 0.000000728 0.000001495 0.000001561 0.000002344 -0.000003086 -0.000000731 -0.000000387 0.000000731 0.000001800 0.000000067 0.000000454 -0.000011553 0.000004231 0.000000176 -0.000003178 0.000000261 0.000000005 -0.000004353 0.000000343 0.000001240 -0.000005374 0.000009582 0.000003046 0.000007823 -0.000009072 0.000000742 -0.000001310 -0.000000073 0.000006032 0.000009134 -0.000000990 -0.000000098 0.000000491 0.000003799 -0.000003709 0.000004526 0.000002677 -0.000003287 -0.000005115 -0.000002993 0.000004903 0.000002892 0.000004058 0.000005221 -0.000003474 -0.000002730 -0.000003740 0.000001300 0.000003065 0.000002420 0.000002257 0.000001606 0.000001785 -0.000001588 -0.000002867 -0.000000430 0.000000519 -0.000001036 -0.000000650 0.000000089 0.000000248 0.000000564 0.000000707 -0.000000776 -0.000000084 0.000000815 0.000000502 0.000000451 0.000001006 -0.000003918 -0.000002421 0.000000091 -0.000001332 -0.000001476 -0.000000445 -0.000002381 -0.000000473 -0.000000861 0.000000154 0.000001053 -0.000000204 0.000000646 0.000000051 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-BELVIS1 PAULAPLA Optimization imibenconazole_trans CONF58 gas 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_trans CONF58 gas 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_trans/gas/CONF58/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 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.402 1.3223 1.3178 1.3632 1.5316 1.0921 1.0917 1.503 1.0895 1.0898 1.3981 1.398 1.3918 1.0847 1.392 1.0847 1.4031 1.4019 1.3918 1.0824 1.3917 1.0823 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 100.6331 120.6654 109.614 129.7089 123.6289 102.3937 102.8262 113.0246 108.1399 108.8456 108.3863 110.0024 108.3226 109.2507 107.1904 107.1628 112.344 112.446 108.1863 120.9501 111.7829 127.2473 120.6394 120.6714 118.6854 121.0414 119.6478 119.3107 121.0362 119.6581 119.3057 122.7578 119.5552 117.5152 119.0622 120.8514 120.0863 119.0653 120.8431 120.0914 110.1925 122.9227 126.8768 120.0878 118.1083 121.8002 121.5311 118.0617 120.3823 119.4429 119.4482 121.1088 118.8899 120.2528 120.8558 119.3215 120.5652 120.1124 119.2451 119.8467 120.9082 114.973 121.7208 123.3057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -177.1111 60.9136 -55.0292 -5.3696 173.1278 178.9884 0.1155 -62.7023 177.3054 59.8299 115.9176 -4.0747 -121.5502 -0.2164 178.8177 -178.9562 0.0779 175.5317 -2.7154 -75.3257 109.5593 0.0186 179.7849 0.2101 -178.7763 -0.1441 -179.9063 138.6052 -43.0137 -101.5438 76.8373 16.7205 -164.8984 89.8653 -89.418 -151.3181 29.3986 -28.9807 151.7361 -179.5919 0.4782 -0.2946 179.7755 179.5598 -0.4629 0.2628 -179.7599 0.1826 -179.6832 -179.8873 0.247 -0.1199 179.7515 179.9027 -0.2259 4.2847 -176.4352 179.4936 -1.2263 177.5508 -4.26 2.1822 -179.6286 -179.9182 -0.0341 -0.0514 179.8327 179.8873 0.0031 0.0149 -179.8693 179.0155 -0.5421 -0.2783 -179.8359 -1.6143 178.0405 -179.762 -0.1072 -179.1426 0.9018 0.4122 -179.5434 -179.9313 0.024 0.4123 -179.6324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00213 0.00371 0.00674 0.00917 0.01269 0.01555 0.01718 0.01720 0.01724 0.01748 0.01788 0.01898 0.01997 0.02220 0.02263 0.02328 0.02410 0.02538 0.02627 0.02629 0.02642 0.02833 0.02905 0.03013 0.03016 0.03697 0.04064 0.04843 0.05112 0.05420 0.05817 0.06076 0.07199 0.07396 0.08541 0.09058 0.10864 0.11212 0.11311 0.11530 0.11594 0.11621 0.11886 0.12137 0.12397 0.12633 0.13010 0.14535 0.15497 0.16010 0.16113 0.16182 0.16948 0.17925 0.17949 0.18214 0.18430 0.18931 0.19366 0.19444 0.19552 0.20307 0.21058 0.23140 0.23555 0.24653 0.25165 0.25539 0.25641 0.25782 0.26816 0.29280 0.31170 0.32603 0.33310 0.33681 0.33835 0.34442 0.34558 0.35360 0.35615 0.35833 0.36023 0.36189 0.36230 0.36425 0.36529 0.37016 0.37109 0.37416 0.38199 0.41230 0.41259 0.42041 0.42095 0.44532 0.45833 0.46307 0.46343 0.46419 0.47841 0.50555 0.50878 0.51011 0.59164 0.60383 0.83020 Angle between quadratic step and forces= 66.22 degrees. 1 2 0.00025262 0.00000005 0.00000003 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 3.33062 3.32237 3.31723 3.49236 3.33941 2.56532 2.73827 2.55819 2.39773 2.64947 2.49876 2.49022 2.57607 2.89421 2.06382 2.06305 2.84021 2.05877 2.05942 2.64203 2.64191 2.63017 2.04983 2.63042 2.04982 2.65151 2.64917 2.63008 2.04535 2.62987 2.04533 2.03893 2.62999 2.62081 2.04579 2.62424 2.04327 2.63123 2.04435 2.03923 1.75638 2.10601 1.91313 2.26385 2.15773 1.78711 1.79466 1.97265 1.88740 1.89971 1.89170 1.91990 1.89059 1.90678 1.87082 1.87034 1.96077 1.96255 1.88821 2.11098 1.95098 2.22088 2.10555 2.10611 2.07145 2.11257 2.08825 2.08237 2.11248 2.08843 2.08228 2.14253 2.08663 2.05103 2.07803 2.10925 2.09590 2.07808 2.10911 2.09599 1.92322 2.14541 2.21442 2.09593 2.06138 2.12581 2.12112 2.06057 2.10107 2.08467 2.08476 2.11375 2.07502 2.09881 2.10933 2.08255 2.10426 2.09636 2.08122 2.09172 2.11025 2.00666 2.12443 2.15209 -3.09117 1.06314 -0.96044 -0.09372 3.02165 3.12394 0.00202 -1.09436 3.09456 1.04423 2.02314 -0.07112 -2.12145 -0.00378 3.12096 -3.12338 0.00136 3.06361 -0.04739 -1.31468 1.91217 0.00032 3.13784 0.00367 -3.12024 -0.00252 -3.13996 2.41912 -0.75073 -1.77227 1.34106 0.29183 -2.87802 1.56845 -1.56064 -2.64100 0.51310 -0.50581 2.64829 -3.13447 0.00835 -0.00514 3.13767 3.13391 -0.00808 0.00459 -3.13740 0.00319 -3.13606 -3.13962 0.00431 -0.00209 3.13726 3.13990 -0.00394 0.07478 -3.07938 3.13275 -0.02140 3.09885 -0.07435 0.03809 -3.13511 -3.14016 -0.00059 -0.00090 3.13867 3.13963 0.00005 0.00026 -3.13931 3.12441 -0.00946 -0.00486 -3.13873 -0.02818 3.10739 -3.13744 -0.00187 -3.12663 0.01574 0.00719 -3.13362 -3.14039 0.00042 0.00720 -3.13518 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00001 -0.00005 0.00005 0.00002 -0.00002 -0.00004 0.00004 0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00005 -0.00005 0.00011 0.00010 0.00026 0.00000 0.00021 0.00030 0.00025 0.00053 0.00061 0.00057 0.00002 -0.00011 -0.00026 -0.00040 0.00010 0.00011 -0.00010 -0.00014 -0.00003 0.00003 -0.00003 0.00010 0.00004 -0.00002 -0.00003 -0.00005 -0.00007 -0.00009 -0.00005 -0.00006 0.00014 0.00017 0.00008 0.00011 0.00010 0.00013 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00006 0.00002 -0.00002 0.00008 0.00010 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00005 0.00003 0.00005 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00001 -0.00005 0.00005 0.00002 -0.00002 -0.00004 0.00004 0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00005 -0.00005 0.00011 0.00010 0.00026 0.00000 0.00021 0.00030 0.00025 0.00053 0.00061 0.00057 0.00002 -0.00011 -0.00026 -0.00040 0.00010 0.00011 -0.00010 -0.00014 -0.00003 0.00003 -0.00003 0.00010 0.00004 -0.00002 -0.00003 -0.00005 -0.00007 -0.00009 -0.00005 -0.00006 0.00014 0.00017 0.00008 0.00011 0.00010 0.00013 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00006 0.00002 -0.00002 0.00008 0.00010 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00005 0.00003 0.00005 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 3.33064 3.32240 3.31724 3.49237 3.33938 2.56531 2.73828 2.55818 2.39774 2.64945 2.49877 2.49023 2.57606 2.89422 2.06382 2.06306 2.84021 2.05877 2.05942 2.64203 2.64192 2.63017 2.04983 2.63042 2.04982 2.65151 2.64917 2.63007 2.04535 2.62986 2.04533 2.03892 2.62999 2.62082 2.04579 2.62424 2.04327 2.63122 2.04434 2.03923 1.75638 2.10599 1.91313 2.26387 2.15772 1.78712 1.79466 1.97260 1.88742 1.89972 1.89164 1.91996 1.89061 1.90676 1.87078 1.87039 1.96079 1.96255 1.88821 2.11100 1.95100 2.22084 2.10557 2.10610 2.07145 2.11257 2.08824 2.08237 2.11248 2.08843 2.08228 2.14255 2.08663 2.05102 2.07802 2.10925 2.09591 2.07807 2.10911 2.09600 1.92322 2.14542 2.21440 2.09590 2.06138 2.12584 2.12111 2.06058 2.10106 2.08466 2.08476 2.11376 2.07500 2.09882 2.10934 2.08256 2.10425 2.09636 2.08121 2.09172 2.11025 2.00665 2.12443 2.15210 -3.09124 1.06309 -0.96049 -0.09360 3.02175 3.12420 0.00202 -1.09415 3.09486 1.04448 2.02367 -0.07050 -2.12088 -0.00376 3.12085 -3.12364 0.00096 3.06370 -0.04728 -1.31478 1.91203 0.00030 3.13787 0.00363 -3.12013 -0.00248 -3.13998 2.41908 -0.75078 -1.77235 1.34098 0.29178 -2.87808 1.56858 -1.56047 -2.64091 0.51322 -0.50571 2.64842 -3.13444 0.00838 -0.00514 3.13768 3.13388 -0.00811 0.00458 -3.13740 0.00319 -3.13606 -3.13963 0.00430 -0.00209 3.13726 3.13989 -0.00394 0.07476 -3.07944 3.13277 -0.02142 3.09892 -0.07426 0.03812 -3.13506 -3.14016 -0.00059 -0.00089 3.13867 3.13962 0.00005 0.00026 -3.13931 3.12436 -0.00951 -0.00487 -3.13875 -0.02819 3.10738 -3.13748 -0.00190 -3.12658 0.01577 0.00725 -3.13359 -3.14043 0.00040 0.00716 -3.13520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000882 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.167900e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.402 1.3223 1.3178 1.3632 1.5316 1.0921 1.0917 1.503 1.0895 1.0898 1.3981 1.398 1.3918 1.0847 1.392 1.0847 1.4031 1.4019 1.3918 1.0824 1.3917 1.0823 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.6331 120.6654 109.614 129.7089 123.6289 102.3937 102.8262 113.0246 108.1399 108.8456 108.3863 110.0024 108.3226 109.2507 107.1904 107.1628 112.344 112.446 108.1863 120.9501 111.7829 127.2473 120.6394 120.6714 118.6854 121.0414 119.6478 119.3107 121.0362 119.6581 119.3057 122.7578 119.5552 117.5152 119.0622 120.8514 120.0863 119.0653 120.8431 120.0914 110.1925 122.9227 126.8768 120.0878 118.1083 121.8002 121.5311 118.0617 120.3823 119.4429 119.4482 121.1088 118.8899 120.2528 120.8558 119.3215 120.5652 120.1124 119.2451 119.8467 120.9082 114.973 121.7208 123.3057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -177.1111 60.9136 -55.0292 -5.3696 173.1278 178.9884 0.1155 -62.7023 177.3054 59.8299 115.9176 -4.0747 -121.5502 -0.2164 178.8177 -178.9562 0.0779 175.5317 -2.7154 -75.3257 109.5593 0.0186 179.7849 0.2101 -178.7763 -0.1441 -179.9063 138.6052 -43.0137 -101.5438 76.8373 16.7205 -164.8984 89.8653 -89.418 -151.3181 29.3986 -28.9807 151.7361 -179.5919 0.4782 -0.2946 179.7755 179.5598 -0.4629 0.2628 -179.7599 0.1826 -179.6832 -179.8873 0.247 -0.1199 179.7515 179.9027 -0.2259 4.2847 -176.4352 179.4936 -1.2263 177.5508 -4.26 2.1822 -179.6286 -179.9182 -0.0341 -0.0514 179.8327 179.8873 0.0031 0.0149 -179.8693 179.0155 -0.5421 -0.2783 -179.8359 -1.6143 178.0405 -179.762 -0.1072 -179.1426 0.9018 0.4122 -179.5434 -179.9313 0.024 0.4123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2600.1789064867 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 -0.0479224145 0.000000 10.431914 0.000000 5.416767 14.705262 0.000000 4.577454 6.876549 8.505475 0.000000 4.133051 10.768169 5.946729 3.916562 0.000000 3.066555 8.895474 5.958044 2.653104 3.007381 0.000000 5.287996 10.847503 6.374054 4.248535 1.357511 3.471571 0.000000 5.325748 12.856692 4.963857 6.046672 2.191033 4.613489 2.264682 0.000000 3.539983 9.580994 6.736058 2.734431 1.449030 2.511554 2.439064 3.606368 0.000000 4.926704 6.049974 8.691070 1.848079 5.215019 2.858145 5.452046 7.163096 4.196975 0.000000 3.350069 8.529108 6.779958 1.767139 2.486234 1.268823 3.057865 4.505044 1.531550 2.782693 0.000000 6.201116 4.547023 10.180436 2.739691 6.515667 4.355242 6.691691 8.534382 5.408373 1.502976 4.132746 0.000000 6.425858 4.018290 10.887904 3.529990 7.346421 5.200348 7.711000 9.429876 6.092694 2.520997 4.930746 1.398102 0.000000 7.422989 4.018405 11.021883 3.525707 7.167776 5.213348 7.095503 9.117642 6.195576 2.521345 4.970948 1.398041 2.405334 0.000000 2.748572 10.257285 4.557473 3.989250 2.928484 1.402041 3.488536 3.922483 2.973258 4.209835 2.355001 5.711746 6.501939 6.569535 0.000000 7.771373 2.726470 12.272582 4.717496 8.607890 6.563054 8.912005 10.717468 7.340213 3.805658 6.242318 2.428729 1.391826 2.787082 7.880719 0.000000 8.620364 2.726451 12.392682 4.714097 8.454628 6.573505 8.380816 10.441578 7.426329 3.805963 6.274302 2.428727 2.787006 1.391957 7.937110 2.423886 0.000000 4.188201 12.027210 5.083047 5.152201 1.353735 3.829141 2.215674 1.317766 2.537474 6.343370 3.583272 7.706312 8.474202 8.431495 3.253096 9.774077 9.736688 0.000000 1.762487 10.991796 4.010206 4.785389 3.473324 2.462389 4.373400 4.224590 3.446793 5.055248 3.174753 6.510730 7.068017 7.539216 1.403120 8.458869 8.859468 3.381325 0.000000 4.034082 11.052346 4.017042 4.928972 3.338435 2.422805 3.436520 3.665577 3.864555 5.056290 3.359275 6.536124 7.490750 7.188022 1.401878 8.835008 8.577981 3.483533 2.398220 0.000000 8.758388 1.758125 12.954108 5.195414 9.089278 7.138819 9.195963 11.163542 7.917898 4.291849 6.805182 2.788902 2.399200 2.399256 8.499528 1.391778 1.391666 10.332720 9.251527 9.302676 0.000000 2.711938 12.341928 2.718780 6.147371 4.236871 3.735630 5.055173 4.290548 4.551627 6.390738 4.481704 7.854899 8.416597 8.854638 2.442074 9.806330 10.187761 3.714575 1.391733 2.784929 10.601016 0.000000 4.538645 12.395222 2.730027 6.252438 4.106934 3.702820 4.243511 3.713600 4.863276 6.388939 4.605106 7.874116 8.776407 8.552569 2.433556 10.134351 9.939789 3.787758 2.776462 1.386874 10.644678 2.419429 0.000000 4.005573 12.980729 1.755402 6.760828 4.493759 4.202688 4.981249 4.029585 5.142240 6.951495 5.050067 8.445990 9.176778 9.292810 2.802138 10.562239 10.664131 3.888377 2.394337 2.398643 11.226337 1.388689 1.392389 0.000000 5.835794 12.138370 5.791477 5.526512 2.088494 4.365291 1.322288 1.363197 3.479420 6.632178 4.182189 7.928987 8.955701 8.331386 3.979899 10.184323 9.635494 2.095801 4.693273 3.584184 10.476590 5.018598 3.968955 4.677328 0.000000 2.859255 9.963410 6.590392 3.295072 2.068293 2.933973 3.319500 3.921103 1.092128 4.652770 2.143262 5.843027 6.315810 6.797543 3.176213 7.577511 7.986371 2.654968 3.184095 4.261351 8.316719 4.240267 5.091943 5.072924 4.144036 0.000000 4.464280 9.259264 7.770433 2.660478 2.076904 3.349315 2.727371 4.170788 1.091720 4.402477 2.163645 5.393056 6.053333 6.055901 4.007492 7.183422 7.185350 3.223141 4.530651 4.822911 7.675063 5.635113 5.859183 6.202002 3.866846 1.770377 0.000000 5.270011 6.544618 8.341827 2.406745 5.162479 2.711800 5.178264 6.925349 4.406049 1.089455 2.927952 2.165834 3.391804 2.696025 3.971790 4.561833 4.067330 6.275298 5.029402 4.542575 4.814975 6.274995 5.886727 6.626158 6.282029 5.015090 4.699752 0.000000 4.197919 6.546035 8.211193 2.406594 5.339043 2.691500 5.783960 7.221794 4.294341 1.089799 2.873380 2.167341 2.695738 3.394500 3.887948 4.067418 4.564388 6.313150 4.497911 4.887611 4.816432 5.814790 6.123188 6.505715 6.879786 4.524289 4.691626 1.765134 0.000000 5.716995 4.869301 10.450479 3.589756 7.170147 5.000003 7.715387 9.239893 5.860532 2.723302 4.763765 2.152139 1.084725 3.390454 6.202481 2.142893 3.871722 8.193253 6.565948 7.320253 3.380877 7.892180 8.534475 8.775707 8.919707 5.901634 5.919888 3.711870 2.492529 0.000000 7.570684 4.869341 10.698269 3.582303 6.840163 5.024295 6.578346 8.663084 6.049919 2.724081 4.837838 2.152189 3.390527 1.084720 6.328459 3.871793 2.142952 8.114399 7.442478 6.757511 3.380863 8.705367 8.119305 8.991072 7.766216 6.789475 5.924588 2.494973 3.715404 4.289966 0.000000 8.172066 2.861035 12.896105 5.506856 9.340049 7.316531 9.747802 11.468834 8.012551 4.677060 6.984758 3.411992 2.157247 3.869402 8.589044 1.082353 3.401336 10.457933 9.033099 9.623576 2.149152 10.364047 10.886375 11.211624 11.016611 8.129796 7.854637 5.504654 4.768960 2.477952 4.954100 0.000000 9.560803 2.861136 13.097721 5.501424 9.088627 7.332983 8.874553 11.008949 8.151471 4.677412 7.035063 3.411929 3.869317 2.157270 8.680340 3.401379 1.082342 10.395747 9.688800 9.202758 2.149096 10.995829 10.564062 11.380964 10.104901 8.794897 7.857387 4.769593 5.507673 4.954020 2.477858 4.289707 0.000000 3.679283 12.354937 4.878073 5.520290 2.141133 4.151392 3.242110 2.146412 2.873536 6.677544 3.942632 8.040129 8.660557 8.903198 3.467317 9.977145 10.190001 1.078953 3.146669 3.928696 10.662953 3.343798 4.075623 3.797601 3.154158 2.552649 3.618168 6.732456 6.491849 8.249058 8.697681 10.572440 10.925549 0.000000 4.884245 10.694511 4.877895 4.806683 3.552299 2.617339 3.255494 3.958612 4.095713 4.868086 3.458045 6.275573 7.375581 6.731316 2.136618 8.660425 8.114588 3.953408 3.374781 1.082588 8.970855 3.867454 2.148056 3.385032 3.494243 4.723440 4.901289 4.176710 4.910095 7.363345 6.165406 9.530152 8.638146 4.607045 0.000000 2.835635 12.963780 2.865119 6.867718 4.979720 4.609239 5.924857 4.957684 5.209895 7.133041 5.259222 8.553057 8.979168 9.636956 3.417933 10.355810 10.935507 4.320196 2.149960 3.866151 11.245558 1.081253 3.402046 2.153547 5.849019 4.699820 6.263786 7.125060 6.462709 8.350654 9.569605 10.825616 11.791313 3.707665 4.948658 0.000000 5.620274 13.068455 2.869409 7.043213 4.780835 4.570951 4.657719 4.036538 5.689940 7.142991 5.452079 8.597934 9.584469 9.153983 3.413191 10.915839 10.537093 4.424560 3.858212 2.149341 11.332930 3.397012 1.081821 2.149538 4.172482 6.017335 6.620899 6.524104 6.962697 9.417988 8.620659 11.713930 11.083097 4.828192 2.484539 4.293240 0.000000 6.837247 12.657237 6.221942 6.271936 3.129130 5.152580 2.100810 2.153674 4.464463 7.290774 5.040035 8.541419 9.654878 8.800295 4.776954 10.844458 10.085007 3.136347 5.585287 4.131941 11.024977 5.816231 4.404688 5.267458 1.079114 5.196045 4.758696 6.823035 7.620644 9.705430 8.128252 11.726632 10.458386 4.165778 3.838774 6.676779 4.347984 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852453 0.0618589 0.0584528 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449071943 -2653.77449072 1 2.646269482397e+03 -1.146100138458e+04 3.560826427392e+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 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. 11801 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= 720000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.69% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 4.54D+02 8.02D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.22D+02 1.93D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.16D+00 7.35D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 8.27D-03 5.49D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 2.99D-05 4.40D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 6.07D-08 2.39D-05. 66 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 9.58D-11 1.12D-06. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.35D-13 2.79D-08. 2 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 2.25D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.513 14.862 218.662 21.209 -27.439 225.099 574.640 31.943 349.434 35.190 -66.256 403.573 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100029.600S Fri Jul 23 22:57:34 2021 5.28122511e-01 -1.28956898e-01 2.80006092e-01 4.39512619e+02 1.48617174e+01 2.18661789e+02 2.12085204e+01 -2.74392809e+01 2.25098742e+02 -1.9546 -0.9016 0.0011 0.0012 0.0014 3.0751 10.2781 18.6237 24.5307 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 10.2678 18.6176 24.5241 30.5395 41.0756 48.0109 73.4234 78.1045 87.5253 97.5946 117.9562 144.3098 153.5455 176.9063 202.4955 234.0035 259.3898 268.7585 299.7207 321.1038 343.4687 355.1379 385.6194 387.3344 398.0625 414.8916 417.2962 454.7649 476.1929 489.8657 517.3165 564.2137 574.4574 647.2659 649.9680 660.3556 667.2409 688.9079 690.6974 707.1530 730.0062 747.0650 757.0176 812.1501 827.6349 836.5346 846.0764 852.5593 857.3450 871.2360 880.7775 903.4802 904.5834 947.9680 965.3244 966.6272 973.0079 979.9433 1023.8845 1033.7121 1059.8389 1075.3442 1102.0322 1115.7642 1126.8300 1158.2969 1160.9100 1168.2250 1189.5539 1213.2504 1225.4690 1234.7690 1246.9536 1277.8087 1281.4142 1292.9020 1305.5959 1319.2032 1340.2087 1340.8042 1377.5198 1394.9057 1411.7626 1438.3551 1464.3645 1470.8548 1480.7385 1494.7994 1523.4095 1540.3054 1582.9321 1612.0994 1620.8420 1636.6046 1693.7143 3060.6907 3076.0115 3109.1787 3129.9053 3167.9897 3168.4277 3192.4804 3200.0852 3201.1503 3209.0474 3211.3469 3246.8500 3251.0671 10.5243 11.8233 4.2032 8.1717 11.6851 6.2535 6.8348 6.8738 9.9874 7.7892 7.5685 7.0797 7.0192 6.4468 17.4855 7.7220 4.3223 8.3603 9.5704 7.0845 6.4093 3.2426 3.1807 3.8343 10.6806 8.0184 2.9425 4.0402 7.0797 5.9275 3.2648 4.6246 4.3657 6.8139 4.2311 6.7624 6.2975 3.6697 5.0284 4.7321 7.5859 3.7158 3.8055 2.8408 3.6012 1.2483 2.4727 1.9512 1.4446 4.6313 1.4057 1.3921 1.5135 2.5263 1.3625 1.3516 6.2568 1.3616 5.8118 3.7741 3.8447 3.7619 3.1830 2.8820 1.3012 1.1521 1.9440 1.3719 1.5898 1.1350 2.4126 1.8361 3.2264 1.4409 1.5766 6.3930 2.9305 3.2808 2.2248 1.5920 2.1621 2.0592 3.1546 2.6123 4.3223 1.1137 1.1162 2.5159 2.3141 3.9599 7.6129 6.6639 6.3101 5.5734 10.7651 1.0589 1.0576 1.1059 1.1095 1.0897 1.0899 1.0888 1.0936 1.0945 1.0951 1.0929 1.0958 1.1016 0.0007 0.0024 0.0015 0.0045 0.0116 0.0085 0.0217 0.0247 0.0451 0.0437 0.0620 0.0869 0.0975 0.1189 0.4224 0.2491 0.1713 0.3558 0.5065 0.4304 0.4455 0.2410 0.2787 0.3389 0.9971 0.8132 0.3019 0.4923 0.9459 0.8381 0.5148 0.8674 0.8488 1.6819 1.0531 1.7374 1.6519 1.0261 1.4134 1.3942 2.3818 1.2218 1.2849 1.1040 1.4534 0.5147 1.0429 0.8356 0.6256 2.0712 0.6425 0.6695 0.7297 1.3376 0.7480 0.7441 3.4901 0.7704 3.5897 2.3761 2.5445 2.5630 2.2776 2.1139 0.9734 0.9107 1.5436 1.1031 1.3254 0.9844 2.1347 1.6494 2.9558 1.3861 1.5253 6.2963 2.9431 3.3639 2.3544 1.6862 2.4172 2.3607 3.7044 3.1843 5.4609 1.4195 1.4420 3.3121 3.1643 5.5353 11.2389 10.2037 9.7672 8.7955 18.1948 5.8446 5.8958 6.2987 6.4036 6.4434 6.4465 6.5382 6.5982 6.6079 6.6445 6.6405 6.8065 6.8597 0.1992 0.1757 0.0559 0.4412 0.3819 0.3157 2.0554 1.9842 0.0056 0.2894 1.4139 0.9363 0.3665 0.3215 0.1641 0.4152 0.0129 1.2936 1.2078 1.3631 0.3319 2.9217 0.1026 1.2366 3.2520 15.9345 0.1073 6.6019 10.7720 14.9264 18.2207 8.7462 6.6708 0.1790 9.2319 2.6268 5.7712 30.1891 5.5633 25.8089 5.0134 21.0387 57.4540 9.7086 23.2189 0.0106 35.3288 25.6410 25.0039 54.0566 16.1979 5.2479 0.5168 9.0602 0.2344 0.8245 6.8555 0.0352 6.5124 42.8241 91.4691 197.8969 65.0375 62.1088 3.9509 2.7151 20.6370 1.0293 9.3295 0.5439 2.2806 9.5394 36.3153 17.6858 14.1666 9.2164 32.9962 0.8823 1.1385 0.0835 10.2647 1.2974 10.1930 5.5671 23.9611 19.5027 16.2153 150.2353 79.1766 58.6431 4.6749 0.2312 6.3889 10.0863 627.3778 12.2910 4.1889 2.4108 0.7710 5.2979 6.8812 0.8051 2.5739 0.6153 0.2147 0.6786 1.5833 1.4042 -0.16 -0.02 0.10 0.01 0.19 -0.18 -0.03 0.11 -0.10 -0.00 -0.14 0.15 0.04 -0.02 -0.02 0.01 -0.12 0.11 0.14 -0.05 -0.03 0.09 0.07 -0.14 -0.02 -0.06 0.05 0.01 -0.14 0.16 -0.00 -0.11 0.11 0.01 -0.06 0.08 0.10 -0.03 0.03 -0.09 -0.02 0.04 -0.00 -0.07 0.06 0.11 0.04 -0.05 -0.09 0.06 -0.03 0.02 0.05 -0.09 -0.08 -0.02 0.05 0.06 -0.07 0.02 0.01 0.09 -0.08 -0.09 0.04 0.00 0.06 -0.01 -0.03 -0.02 0.04 -0.04 0.17 0.01 -0.11 -0.09 -0.04 0.04 -0.00 -0.09 0.08 -0.06 -0.19 0.18 0.07 -0.16 0.21 0.18 -0.07 0.06 -0.16 -0.04 0.08 0.18 0.07 -0.08 -0.16 0.10 -0.06 -0.06 0.08 -0.09 0.12 -0.10 0.03 -0.15 0.07 -0.00 0.11 -0.01 -0.06 0.24 0.01 -0.14 0.09 -0.20 -0.11 -0.00 0.13 0.17 -0.12 0.13 0.23 -0.02 -0.07 -0.08 0.04 -0.03 -0.08 -0.02 -0.10 -0.08 0.14 0.00 -0.04 0.09 0.14 -0.14 -0.02 -0.13 -0.05 0.01 -0.02 -0.12 -0.01 -0.10 -0.07 0.01 -0.00 -0.07 -0.02 -0.04 -0.08 0.03 0.07 0.01 -0.03 -0.08 -0.03 -0.02 -0.00 -0.01 0.03 0.10 0.08 0.01 0.05 -0.14 0.01 -0.09 -0.02 -0.09 -0.01 0.03 0.00 0.07 0.07 -0.02 -0.03 0.06 -0.11 0.05 0.10 -0.08 0.04 0.12 0.17 0.11 -0.08 -0.11 -0.18 -0.12 -0.01 -0.19 0.05 0.04 0.02 -0.13 0.01 -0.04 -0.17 -0.03 -0.09 -0.14 0.05 0.10 0.02 -0.04 -0.03 -0.02 0.04 0.16 0.15 -0.07 0.04 -0.18 -0.11 -0.00 0.02 0.01 -0.04 0.06 -0.16 0.10 0.15 0.25 0.16 -0.07 -0.01 0.04 0.04 -0.01 -0.06 -0.01 0.02 -0.06 -0.00 -0.01 0.02 0.03 -0.00 0.02 -0.02 -0.00 0.01 0.03 0.02 0.01 -0.03 0.01 0.03 -0.06 -0.02 0.02 0.01 -0.01 0.06 -0.02 -0.01 0.02 0.02 -0.01 0.04 -0.01 -0.02 -0.15 -0.16 -0.00 0.20 0.14 0.00 0.00 0.02 -0.02 -0.18 -0.16 -0.00 0.18 0.15 -0.01 0.03 -0.04 0.00 0.01 0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.02 0.01 -0.04 0.00 0.01 -0.04 0.01 0.03 0.01 -0.05 -0.04 0.03 0.01 -0.02 0.02 0.02 -0.00 0.10 -0.01 -0.02 0.05 -0.06 -0.02 -0.28 -0.28 0.00 0.35 0.26 -0.02 -0.33 -0.28 0.00 0.30 0.26 -0.03 0.04 -0.04 0.01 -0.03 0.00 0.01 -0.00 0.03 0.02 -0.06 -0.01 0.05 0.01 -0.07 -0.07 0.12 0.05 0.03 0.11 0.10 -0.05 0.16 0.02 0.05 -0.06 -0.10 0.02 -0.07 -0.01 0.01 -0.05 -0.04 -0.12 -0.13 -0.07 -0.05 -0.21 0.15 0.09 0.02 -0.08 0.04 -0.09 -0.07 0.04 -0.03 -0.07 0.04 -0.07 -0.05 0.05 -0.12 -0.10 0.04 0.02 0.02 0.00 -0.02 -0.03 0.04 -0.07 -0.06 0.03 0.07 0.07 0.05 -0.12 0.12 -0.03 0.06 0.01 0.03 -0.05 -0.06 0.04 0.03 0.03 -0.05 0.11 0.02 0.01 -0.01 -0.04 -0.03 0.08 -0.00 -0.16 -0.21 0.03 0.20 0.08 0.00 0.10 0.07 -0.20 0.05 -0.11 -0.07 0.05 -0.09 -0.05 0.05 -0.20 -0.16 0.03 0.06 0.06 0.05 -0.11 -0.09 0.03 0.15 0.13 0.16 -0.08 0.20 0.06 -0.11 -0.09 -0.08 0.17 0.06 0.03 -0.03 -0.07 -0.26 -0.28 0.01 0.10 -0.11 -0.08 0.05 -0.14 -0.16 -0.02 0.22 0.11 -0.04 0.09 0.11 -0.12 -0.07 -0.07 0.05 0.01 0.01 -0.14 -0.10 -0.10 -0.14 -0.21 -0.16 -0.11 0.01 -0.03 0.03 0.08 0.17 -0.02 0.04 0.02 0.03 0.09 0.16 0.06 0.06 0.11 0.01 0.09 0.14 0.06 -0.02 -0.02 0.06 0.00 0.03 0.01 0.04 0.06 -0.12 -0.13 -0.11 0.07 -0.04 -0.04 0.05 0.02 -0.00 0.04 -0.02 -0.01 0.05 0.01 -0.01 0.03 0.08 0.03 0.03 0.09 0.03 -0.15 -0.19 -0.15 -0.10 0.01 -0.02 -0.17 0.06 -0.02 0.03 0.03 0.17 0.05 0.08 0.20 0.08 0.06 0.13 -0.01 0.12 0.18 0.08 -0.04 -0.02 -0.00 0.03 0.04 -0.10 -0.13 -0.09 0.05 0.03 0.01 0.05 0.01 -0.01 0.02 0.12 0.06 -0.17 -0.23 -0.18 -0.11 -0.03 0.10 0.02 -0.10 0.04 -0.02 0.08 -0.04 -0.01 0.05 -0.01 0.01 -0.06 0.04 0.01 -0.08 0.08 0.06 -0.07 0.03 0.03 -0.05 -0.05 -0.02 -0.09 0.07 0.02 0.21 -0.18 0.00 -0.06 0.06 0.02 0.17 -0.12 -0.06 0.17 -0.06 0.10 0.09 -0.13 0.01 -0.08 0.06 -0.06 0.10 -0.00 0.10 0.01 -0.07 -0.01 -0.05 -0.01 -0.04 -0.03 0.06 0.06 -0.09 0.02 0.02 0.02 -0.02 -0.05 0.01 0.02 0.06 -0.05 -0.01 -0.00 0.00 -0.01 0.07 -0.06 -0.02 -0.06 -0.11 0.04 -0.03 -0.10 0.12 0.06 0.36 -0.17 -0.01 0.17 -0.34 -0.12 0.24 -0.05 0.16 0.09 -0.18 -0.13 0.10 0.05 0.16 -0.05 -0.08 -0.05 -0.04 -0.02 0.11 -0.13 0.02 -0.09 0.05 0.03 0.10 -0.05 -0.04 0.11 -0.06 -0.04 -0.07 0.04 0.02 0.11 -0.06 -0.08 -0.06 -0.00 0.03 -0.04 0.02 -0.09 -0.04 -0.03 -0.04 -0.01 -0.08 -0.08 -0.05 0.16 0.11 -0.04 0.11 0.09 -0.04 -0.07 -0.09 0.09 -0.03 0.05 -0.03 -0.05 -0.10 0.09 0.04 0.10 0.11 0.04 0.08 0.08 0.06 0.10 -0.02 -0.09 -0.06 0.11 0.03 0.05 0.08 0.05 0.07 -0.04 -0.05 -0.05 -0.04 -0.02 -0.02 -0.01 -0.15 -0.09 0.10 0.02 0.03 -0.05 0.00 0.01 -0.02 -0.13 -0.07 -0.04 -0.05 -0.02 -0.05 0.23 0.18 -0.03 -0.09 -0.10 -0.03 -0.08 -0.07 0.12 -0.13 0.02 0.13 -0.03 0.11 0.12 0.03 0.09 0.07 0.07 0.12 0.12 0.02 0.03 0.07 0.06 0.06 -0.04 -0.18 -0.16 0.00 -0.21 -0.13 -0.07 0.06 0.05 -0.01 -0.17 -0.09 -0.05 0.38 0.31 -0.05 -0.11 -0.01 0.07 -0.04 -0.03 -0.03 -0.05 -0.07 -0.00 0.04 -0.07 0.01 0.02 -0.04 -0.03 -0.05 0.04 -0.03 -0.20 -0.22 -0.00 0.20 0.18 0.02 0.03 -0.04 0.05 0.00 0.02 -0.01 -0.01 -0.02 0.06 0.04 0.04 0.06 0.04 0.04 0.06 0.05 0.05 -0.05 -0.00 0.05 0.06 0.03 0.03 0.06 0.04 0.04 0.03 0.25 0.20 -0.06 -0.04 0.02 -0.06 0.08 0.09 0.06 0.02 0.02 -0.05 -0.04 -0.01 -0.06 0.08 0.07 -0.05 0.00 0.01 -0.04 -0.09 -0.08 0.02 0.06 -0.02 0.03 0.04 -0.07 0.07 -0.06 -0.00 0.07 0.01 0.05 0.07 0.03 0.04 0.06 0.06 0.06 0.06 0.01 0.02 0.06 0.04 0.04 0.06 0.45 0.38 -0.07 0.13 0.13 -0.05 -0.09 -0.05 -0.06 0.13 0.09 -0.07 -0.21 -0.18 0.04 0.19 -0.09 0.04 -0.06 -0.02 -0.05 -0.08 0.10 -0.04 -0.21 0.21 0.00 -0.07 0.04 -0.05 0.10 -0.17 0.06 -0.18 -0.04 0.04 0.05 0.03 -0.03 -0.12 0.06 0.03 0.06 -0.05 -0.04 -0.07 0.01 0.03 0.09 -0.00 0.02 0.11 0.03 0.06 0.07 -0.00 -0.05 0.09 -0.14 0.01 0.09 0.04 0.06 0.04 0.00 -0.01 0.07 0.08 -0.01 0.13 -0.08 -0.10 -0.00 -0.15 0.04 0.04 0.01 -0.01 0.09 -0.01 -0.10 -0.05 -0.08 -0.06 -0.00 -0.01 0.08 -0.11 -0.05 -0.07 -0.15 0.03 -0.02 -0.16 0.11 0.06 0.27 -0.02 0.05 -0.03 -0.28 -0.00 0.14 0.04 0.08 0.07 -0.02 -0.00 0.10 0.06 0.08 0.01 -0.01 -0.05 0.17 0.16 -0.14 -0.04 -0.20 0.04 0.12 0.05 -0.14 -0.13 -0.09 0.13 -0.16 -0.12 0.08 -0.01 0.00 -0.09 0.02 0.02 0.06 0.12 0.03 -0.02 0.02 0.06 -0.06 -0.06 -0.06 0.08 -0.04 -0.01 -0.05 -0.11 -0.10 -0.05 0.26 0.19 -0.07 -0.05 -0.03 -0.07 0.03 0.02 0.00 -0.02 0.01 -0.07 -0.01 -0.02 -0.08 -0.02 -0.02 -0.08 -0.02 -0.03 0.11 -0.10 -0.05 -0.08 -0.02 -0.02 -0.08 -0.02 -0.03 -0.05 0.17 0.12 0.09 -0.03 -0.01 0.16 -0.20 -0.12 -0.09 -0.01 -0.02 0.08 0.01 0.00 0.16 -0.18 -0.12 0.11 -0.04 -0.04 -0.05 0.08 0.05 -0.10 -0.07 -0.05 -0.10 -0.05 0.02 -0.09 0.06 0.03 -0.08 0.03 0.00 -0.09 -0.02 -0.02 -0.08 -0.02 -0.02 -0.08 -0.02 -0.02 -0.08 -0.03 -0.02 -0.06 0.26 0.19 0.21 -0.28 -0.16 0.04 0.09 0.04 0.19 -0.26 -0.17 -0.04 0.09 0.06 -0.01 -0.04 0.03 0.06 0.02 0.07 0.02 -0.02 -0.02 0.02 -0.17 0.20 -0.08 0.04 -0.16 0.02 -0.07 0.07 -0.17 0.14 -0.09 -0.13 0.06 0.03 -0.04 0.12 -0.13 0.04 0.05 -0.07 0.00 -0.02 0.02 0.05 0.02 -0.10 0.04 -0.00 -0.10 0.09 -0.03 -0.11 0.01 -0.01 0.04 0.03 -0.03 -0.08 0.09 -0.06 -0.09 -0.06 0.00 -0.09 0.00 -0.03 0.03 -0.00 0.06 0.07 0.07 -0.03 -0.06 0.00 -0.02 0.01 -0.00 0.08 0.07 0.00 0.02 0.03 -0.20 0.15 0.02 -0.03 0.24 -0.04 -0.06 0.19 -0.24 0.03 0.26 -0.03 0.05 -0.02 -0.27 0.02 0.01 -0.10 0.12 -0.02 -0.13 0.01 -0.03 -0.06 0.11 -0.07 -0.10 0.01 -0.07 -0.12 -0.01 0.10 0.10 0.00 -0.05 -0.01 -0.01 0.13 0.10 -0.26 0.21 0.10 -0.03 0.03 -0.00 0.10 0.11 0.08 -0.01 -0.02 0.01 -0.04 0.16 0.01 -0.11 -0.09 0.05 -0.01 0.07 -0.03 0.00 -0.11 0.05 -0.05 0.07 -0.05 -0.14 -0.13 0.10 0.04 0.08 0.10 -0.05 0.03 0.03 0.06 -0.03 0.02 0.09 -0.12 -0.07 0.08 -0.12 -0.06 -0.01 0.03 -0.02 0.10 -0.18 -0.14 0.08 -0.18 -0.13 -0.14 0.02 -0.00 -0.01 0.04 -0.01 -0.02 0.02 -0.01 0.10 -0.14 -0.11 -0.01 0.03 -0.00 -0.03 0.02 -0.01 -0.02 0.02 0.00 0.04 -0.01 -0.02 -0.20 -0.25 -0.01 -0.20 -0.16 0.27 0.03 0.01 0.09 0.02 0.12 0.17 0.11 -0.12 -0.06 0.08 -0.11 -0.06 0.10 -0.21 -0.16 0.07 -0.19 -0.15 -0.24 0.06 -0.01 -0.03 0.02 -0.02 -0.00 0.03 0.00 -0.03 0.01 -0.01 0.13 -0.00 -0.04 0.04 0.11 0.08 -0.04 -0.02 -0.03 0.11 -0.03 -0.07 -0.01 -0.02 -0.07 -0.07 -0.21 -0.10 0.08 -0.11 -0.08 -0.01 -0.12 -0.02 -0.03 0.08 0.02 -0.09 -0.21 -0.06 -0.01 -0.05 -0.03 0.02 -0.10 -0.06 -0.02 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.02 0.02 0.05 -0.03 -0.01 -0.03 0.04 0.04 -0.04 0.04 0.04 -0.09 -0.09 -0.07 0.05 0.02 0.03 0.01 0.15 0.09 -0.04 0.04 0.03 0.04 0.06 0.05 -0.02 0.26 0.15 0.03 0.13 0.08 0.01 0.05 0.05 -0.12 -0.29 -0.13 -0.16 -0.21 0.05 -0.00 -0.08 -0.04 -0.01 -0.04 -0.00 -0.03 0.01 0.02 -0.04 0.01 0.02 -0.03 0.05 0.05 -0.04 0.05 0.05 -0.14 -0.13 -0.13 0.01 0.21 0.14 0.04 0.03 0.02 -0.06 0.37 0.22 0.07 0.16 0.12 0.09 -0.12 -0.07 0.01 -0.00 -0.00 0.03 -0.07 -0.10 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 -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 -0.02 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.08 0.20 0.15 0.03 -0.09 -0.03 0.00 0.00 0.00 -0.14 0.37 0.25 0.03 -0.07 -0.02 -0.06 0.17 0.12 -0.02 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 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 -0.01 -0.02 -0.02 0.10 -0.27 -0.13 -0.19 0.49 0.32 0.10 -0.28 -0.15 -0.02 -0.00 0.00 0.39 0.20 0.01 0.06 -0.00 0.01 -0.14 0.18 -0.31 -0.09 -0.06 -0.06 -0.04 0.06 0.10 -0.14 -0.06 0.10 0.00 0.01 0.06 -0.02 0.01 -0.05 -0.05 0.02 0.08 -0.00 -0.05 -0.04 -0.10 -0.03 0.05 0.02 -0.00 -0.01 0.03 0.00 -0.01 0.04 -0.01 -0.01 -0.12 -0.08 0.11 0.04 0.00 -0.01 0.04 -0.00 -0.00 -0.06 0.06 0.03 -0.05 -0.14 0.10 -0.10 -0.09 0.12 0.05 -0.00 -0.01 -0.05 -0.26 0.11 -0.07 -0.14 0.14 -0.06 -0.19 0.09 0.02 -0.02 -0.03 -0.03 0.06 0.10 0.00 0.01 0.03 0.02 -0.07 -0.05 0.03 -0.06 -0.04 0.04 -0.01 -0.01 0.05 -0.01 -0.01 0.03 -0.00 -0.01 0.03 -0.00 -0.01 -0.11 0.09 0.05 -0.13 -0.05 0.14 -0.03 -0.29 0.10 -0.10 -0.12 0.16 0.06 -0.07 -0.08 0.03 0.05 -0.03 -0.07 0.04 0.04 -0.09 -0.03 -0.05 -0.04 0.12 0.12 0.16 -0.06 -0.14 0.05 -0.14 -0.04 0.07 0.01 -0.09 0.13 -0.06 0.12 0.13 -0.02 -0.14 0.01 0.18 0.16 0.04 -0.09 -0.07 -0.01 0.13 0.11 -0.03 0.04 0.04 -0.03 0.05 0.03 0.01 -0.09 -0.04 -0.03 -0.09 -0.07 -0.03 -0.08 -0.09 0.22 -0.11 -0.02 -0.03 -0.04 -0.03 -0.04 -0.04 0.00 -0.05 -0.11 -0.10 -0.06 0.00 0.03 -0.08 0.03 0.06 -0.09 0.02 0.05 0.03 0.01 0.07 0.15 0.07 -0.07 0.17 -0.00 -0.23 -0.00 0.17 0.16 0.01 0.17 0.15 -0.05 0.08 0.06 -0.05 0.08 0.06 -0.02 -0.13 -0.11 -0.02 -0.13 -0.12 0.33 -0.17 -0.03 -0.07 -0.04 -0.02 -0.04 0.02 0.05 -0.08 0.08 0.09 -0.07 0.07 0.15 0.00 0.01 -0.01 -0.00 -0.12 0.14 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.02 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.16 0.19 -0.01 -0.01 0.00 0.00 0.04 -0.04 0.07 0.07 -0.08 -0.06 0.07 -0.08 0.00 -0.01 -0.01 0.04 0.11 -0.14 -0.04 0.12 -0.14 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.12 -0.14 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.22 -0.47 0.21 0.21 -0.14 0.50 0.12 0.05 -0.05 -0.12 0.05 -0.05 0.09 0.13 -0.16 -0.09 0.14 -0.16 -0.02 0.01 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.04 0.02 0.03 0.01 0.13 -0.01 0.02 -0.19 -0.07 -0.03 0.03 0.30 0.19 0.01 -0.18 -0.11 -0.02 0.17 0.07 -0.01 -0.10 -0.05 -0.03 -0.05 -0.03 -0.01 0.02 -0.00 -0.12 -0.10 -0.11 -0.01 0.08 0.07 -0.00 0.04 0.03 0.01 0.03 0.04 0.04 -0.16 -0.10 0.00 -0.06 -0.04 0.01 -0.06 -0.04 0.03 0.16 0.12 0.05 -0.07 -0.03 0.06 -0.03 -0.06 0.01 -0.08 -0.06 0.03 0.03 -0.00 0.01 0.14 0.02 0.05 0.11 0.02 -0.04 -0.09 -0.08 -0.11 -0.10 -0.09 0.18 -0.25 0.07 0.05 0.02 -0.03 0.03 -0.02 -0.07 -0.00 0.05 0.05 0.01 0.05 0.05 -0.00 -0.09 -0.06 0.01 -0.09 -0.06 0.08 0.25 0.21 0.11 -0.06 -0.05 -0.01 0.05 -0.01 -0.04 0.22 0.09 -0.09 -0.27 -0.22 0.04 0.14 -0.20 0.02 0.01 -0.02 -0.01 -0.09 0.12 -0.01 0.04 -0.05 -0.03 -0.03 0.02 0.02 -0.31 0.38 -0.00 -0.02 0.03 -0.02 0.03 -0.02 0.01 0.10 0.06 -0.01 0.00 -0.03 -0.02 -0.14 0.22 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 -0.02 -0.01 -0.00 -0.10 0.04 -0.01 -0.00 0.03 0.02 -0.00 0.04 -0.05 0.00 -0.00 -0.12 -0.05 -0.07 0.13 0.01 -0.00 0.01 0.00 0.04 -0.12 0.05 -0.10 0.08 0.11 -0.08 -0.02 0.11 -0.12 0.01 0.01 0.01 0.08 0.31 0.25 0.02 0.21 -0.20 -0.01 -0.02 -0.04 -0.02 0.02 -0.01 -0.02 -0.02 -0.03 0.04 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.00 0.05 -0.08 0.01 -0.01 0.21 0.01 0.05 -0.19 0.07 -0.13 0.16 0.18 -0.10 0.05 0.03 0.01 -0.01 0.02 -0.00 0.02 -0.04 -0.03 -0.11 -0.05 -0.05 0.09 0.12 0.11 -0.00 0.12 0.07 0.12 -0.04 -0.05 -0.03 0.07 0.02 -0.02 -0.03 -0.02 -0.04 -0.07 -0.00 -0.00 0.03 0.03 0.05 0.02 -0.04 -0.00 -0.17 -0.14 0.01 -0.14 -0.12 0.00 -0.14 -0.11 0.12 -0.14 -0.09 -0.00 0.10 0.08 -0.00 0.09 0.08 -0.00 0.08 0.05 0.05 -0.08 -0.08 0.03 -0.13 -0.04 -0.00 0.18 0.15 -0.01 0.01 0.01 -0.06 0.07 0.10 -0.10 0.08 0.08 -0.04 -0.03 -0.04 -0.13 -0.21 -0.14 -0.01 -0.18 0.21 -0.10 0.10 0.08 -0.10 0.09 0.08 0.02 -0.21 -0.18 0.01 -0.21 -0.18 -0.00 0.13 0.11 -0.01 0.13 0.10 0.01 0.12 0.09 -0.01 -0.17 -0.10 0.04 0.02 0.05 -0.07 0.18 0.15 -0.05 -0.10 -0.10 -0.01 -0.00 0.00 -0.11 0.02 0.01 -0.09 -0.04 -0.03 0.17 -0.06 -0.03 -0.11 -0.02 0.13 0.09 0.02 -0.01 -0.01 -0.05 0.13 -0.07 0.06 -0.09 0.06 0.11 -0.02 0.09 -0.02 -0.02 0.07 0.07 -0.05 0.06 0.10 0.08 0.01 0.09 0.10 0.02 0.11 0.07 0.10 -0.08 -0.06 0.00 -0.06 -0.02 0.01 -0.04 -0.06 -0.18 0.05 0.03 0.05 -0.06 -0.06 0.04 -0.11 -0.04 -0.04 -0.12 -0.10 0.01 0.01 -0.00 -0.03 0.05 0.08 -0.07 0.07 0.07 0.04 -0.01 -0.03 0.31 0.18 0.13 0.03 0.25 -0.26 0.14 -0.03 -0.04 0.14 -0.06 -0.05 -0.03 0.16 0.13 -0.02 0.16 0.13 0.03 -0.06 -0.04 0.04 -0.06 -0.05 -0.31 0.12 0.03 0.02 -0.15 -0.09 0.05 -0.00 0.02 -0.03 0.13 0.11 0.16 -0.03 -0.09 -0.01 -0.02 0.02 0.07 -0.01 -0.00 0.05 0.00 -0.01 -0.10 0.01 0.02 -0.02 -0.10 0.01 -0.06 0.06 -0.04 0.04 -0.09 0.04 0.03 0.04 -0.00 0.08 0.17 -0.02 -0.06 0.01 0.01 -0.06 0.03 -0.01 -0.04 -0.03 -0.03 -0.01 -0.03 -0.04 -0.01 -0.04 -0.02 -0.01 -0.06 -0.06 -0.01 0.02 0.00 -0.01 0.01 0.02 -0.04 -0.04 -0.00 0.03 -0.05 -0.02 0.00 -0.09 -0.07 0.03 0.04 0.04 0.02 -0.01 0.01 -0.04 0.06 0.03 -0.01 0.08 0.07 0.08 0.01 0.03 0.36 0.41 0.26 0.10 0.37 -0.47 -0.07 0.03 0.02 -0.08 0.02 -0.00 0.01 -0.06 -0.05 0.01 -0.06 -0.05 -0.03 0.02 0.01 -0.03 0.01 0.01 -0.09 -0.05 -0.03 0.02 -0.14 -0.10 0.02 -0.04 -0.01 -0.08 0.09 0.07 0.13 0.05 0.05 -0.01 -0.00 -0.01 -0.03 0.03 -0.05 0.02 0.02 0.00 -0.01 0.01 0.03 -0.03 -0.00 0.05 0.02 -0.07 -0.03 0.01 -0.01 0.05 -0.01 0.01 -0.03 0.04 0.00 -0.07 0.03 -0.06 0.13 0.01 -0.02 -0.08 0.03 0.08 -0.12 -0.06 0.03 -0.11 0.09 0.06 -0.09 -0.02 0.02 0.01 -0.08 -0.04 0.08 0.09 -0.05 0.06 -0.04 0.01 0.02 -0.01 0.03 0.02 -0.04 0.08 0.04 -0.01 -0.05 0.12 -0.00 0.01 0.02 0.01 -0.05 -0.02 0.03 -0.07 -0.03 0.02 -0.01 -0.01 0.15 0.04 -0.01 0.06 0.04 -0.18 -0.24 -0.33 0.18 0.26 -0.07 0.42 -0.17 0.04 -0.19 0.19 0.09 -0.14 -0.18 -0.08 0.12 0.21 -0.11 0.11 -0.08 0.03 0.02 -0.06 0.13 0.07 -0.02 0.05 0.05 0.00 -0.09 -0.03 0.06 -0.02 -0.02 0.01 0.00 0.02 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.01 -0.03 -0.04 0.05 0.01 -0.08 -0.03 0.14 0.04 -0.01 0.03 -0.08 0.01 -0.02 0.05 -0.06 -0.01 0.12 -0.05 -0.12 0.04 -0.01 0.03 0.13 -0.04 0.08 -0.06 -0.07 0.09 -0.04 0.03 0.09 -0.01 0.03 -0.02 -0.02 -0.07 -0.04 0.02 0.04 -0.06 0.04 0.08 -0.02 -0.03 0.03 -0.04 -0.03 0.05 -0.13 -0.08 0.02 -0.11 0.02 0.02 -0.02 -0.03 -0.02 0.08 0.04 -0.05 0.11 0.05 -0.04 0.02 0.01 -0.27 -0.08 -0.00 -0.11 -0.08 0.32 -0.22 -0.34 0.06 0.14 -0.12 0.26 -0.14 0.15 -0.04 0.12 0.16 -0.01 -0.17 -0.07 0.08 0.10 -0.07 0.08 0.14 -0.05 -0.03 0.08 -0.22 -0.14 0.05 -0.10 -0.08 -0.03 0.13 0.06 -0.10 0.03 0.04 0.19 -0.09 0.26 0.06 0.00 0.00 -0.23 -0.09 0.04 -0.05 -0.01 0.01 -0.01 -0.01 0.02 0.03 -0.01 -0.05 0.01 -0.02 0.03 0.00 0.00 -0.01 0.02 0.01 -0.05 -0.05 -0.00 0.00 -0.00 0.02 -0.07 -0.05 0.00 -0.00 -0.03 0.01 -0.01 -0.02 -0.00 0.01 0.03 0.00 0.03 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.00 0.01 0.04 -0.01 0.06 0.06 0.11 0.02 0.01 -0.00 0.00 -0.01 0.16 -0.23 0.06 0.13 -0.28 -0.03 0.10 -0.31 0.02 -0.01 0.00 0.11 0.03 -0.01 0.03 0.04 -0.12 -0.06 0.01 0.01 -0.05 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.04 0.00 0.01 -0.03 -0.01 -0.01 -0.04 0.00 0.01 0.18 0.16 0.14 -0.17 0.21 -0.28 0.22 0.20 -0.36 0.04 -0.01 -0.00 -0.06 0.02 -0.07 0.27 0.02 0.02 -0.05 0.00 -0.01 0.05 -0.01 0.01 -0.02 0.01 0.04 0.14 -0.08 -0.01 -0.00 -0.00 0.04 -0.01 0.00 -0.02 0.02 -0.02 -0.07 -0.24 -0.03 -0.03 0.07 0.04 -0.08 -0.23 -0.01 -0.01 -0.15 0.09 0.00 -0.16 0.06 0.12 0.10 0.00 -0.00 -0.11 0.05 -0.04 -0.11 -0.07 0.01 -0.04 0.02 0.02 0.04 0.02 -0.04 0.01 0.09 0.10 0.05 -0.10 -0.09 0.02 0.04 0.08 0.05 -0.10 0.07 0.01 -0.12 0.03 0.01 -0.01 -0.01 0.09 -0.10 -0.10 0.01 -0.03 -0.03 -0.26 0.01 -0.02 -0.26 -0.02 -0.03 -0.09 0.12 0.09 -0.10 0.19 0.19 -0.21 0.08 0.06 -0.21 -0.00 -0.01 -0.06 0.04 0.02 -0.11 0.22 0.13 0.06 0.15 0.19 0.06 -0.12 0.06 0.04 -0.03 -0.03 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.17 0.13 0.01 -0.15 -0.14 0.01 0.00 -0.00 -0.00 -0.16 -0.13 -0.01 0.15 0.14 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.01 -0.01 -0.00 0.02 -0.03 0.36 0.29 0.03 -0.33 -0.30 -0.01 -0.34 -0.28 -0.01 0.33 0.30 -0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.04 0.00 0.00 0.04 0.00 0.02 0.06 0.01 0.03 -0.01 0.00 0.03 -0.04 -0.05 -0.01 0.00 -0.01 0.03 -0.01 -0.00 -0.01 0.03 -0.06 -0.10 -0.02 0.02 0.02 0.03 0.05 -0.15 -0.03 -0.01 -0.01 -0.03 0.02 0.00 -0.03 0.00 0.01 -0.11 0.08 0.12 -0.03 0.00 -0.01 -0.02 -0.00 0.01 -0.03 0.01 0.01 -0.15 0.17 0.17 0.05 -0.15 -0.05 -0.00 -0.01 -0.01 -0.02 -0.17 -0.11 -0.02 0.11 0.01 -0.01 0.05 -0.03 0.01 -0.01 -0.00 0.07 -0.19 -0.18 0.01 -0.09 0.01 -0.04 0.05 0.03 -0.04 0.03 0.01 -0.03 0.04 0.02 -0.02 0.02 0.02 -0.04 0.01 0.01 -0.04 0.02 0.02 -0.05 0.02 0.01 0.22 -0.45 -0.18 0.03 -0.48 -0.34 -0.00 0.14 0.01 0.03 -0.02 -0.02 -0.04 -0.02 -0.04 -0.03 -0.00 -0.00 -0.15 -0.02 -0.03 -0.16 -0.03 -0.05 0.00 0.00 -0.00 0.18 -0.03 -0.04 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.01 -0.01 -0.01 0.01 -0.11 0.13 0.02 0.04 0.04 0.03 -0.03 -0.02 0.02 -0.02 -0.02 0.16 0.16 0.02 0.02 -0.01 -0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.07 0.35 0.09 0.14 -0.02 -0.01 0.00 0.06 0.05 0.19 -0.07 -0.03 0.08 0.02 0.16 0.04 -0.11 0.04 -0.01 0.00 -0.00 0.03 0.22 0.18 0.06 0.08 -0.18 0.05 -0.05 -0.03 0.05 -0.03 -0.02 0.03 -0.10 -0.08 0.03 -0.09 -0.08 0.04 -0.07 -0.06 0.03 -0.07 -0.06 0.00 0.00 -0.00 0.10 -0.18 -0.17 0.41 -0.29 -0.08 0.08 0.09 0.18 -0.01 0.01 0.00 -0.03 0.05 -0.08 -0.04 -0.00 -0.00 -0.05 -0.03 0.01 -0.12 -0.07 0.01 0.00 -0.02 -0.01 0.00 0.10 0.03 0.04 -0.05 -0.00 0.04 -0.00 0.03 -0.02 0.03 -0.04 0.01 -0.03 -0.01 -0.02 0.34 -0.23 0.02 0.04 0.03 0.03 -0.01 -0.01 0.04 -0.01 -0.02 0.07 -0.06 0.14 0.03 -0.02 -0.01 0.03 -0.00 -0.01 0.02 -0.05 0.00 -0.02 -0.13 -0.00 0.16 -0.02 0.17 0.01 0.04 0.04 -0.07 0.00 0.02 0.18 -0.00 0.06 -0.00 0.05 0.00 0.04 -0.01 0.03 -0.01 -0.34 -0.31 -0.15 -0.04 0.31 0.04 0.00 -0.02 0.04 -0.07 -0.07 0.03 -0.07 -0.07 0.04 -0.08 -0.08 0.04 -0.08 -0.06 0.05 -0.07 -0.05 0.03 -0.08 -0.03 0.22 0.00 0.23 -0.11 0.05 0.03 0.30 0.03 -0.01 0.04 0.00 0.04 0.00 -0.00 0.01 0.04 -0.01 -0.01 0.01 0.00 -0.00 0.06 -0.05 -0.04 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.05 0.05 0.02 -0.02 0.02 -0.04 0.20 0.17 -0.04 -0.03 -0.03 -0.04 -0.03 -0.03 -0.01 0.00 -0.01 -0.04 -0.06 -0.06 -0.04 -0.06 -0.05 -0.01 0.01 -0.00 0.00 -0.02 -0.01 -0.02 -0.00 -0.01 -0.03 0.20 0.17 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.02 0.03 0.06 0.01 0.01 0.06 0.01 0.02 -0.03 -0.31 -0.27 -0.03 -0.31 -0.26 -0.04 -0.37 -0.32 -0.04 -0.36 -0.32 -0.02 0.01 -0.00 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 0.05 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 -0.04 -0.01 0.00 -0.01 -0.00 0.01 0.02 -0.16 0.21 0.01 -0.02 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.06 -0.01 -0.01 -0.01 0.02 0.10 -0.07 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.04 0.20 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 0.12 -0.03 -0.13 -0.06 0.09 -0.11 0.01 -0.00 -0.00 0.13 -0.04 -0.03 -0.04 -0.11 -0.06 -0.06 0.20 0.18 0.02 -0.01 0.01 -0.01 -0.21 -0.22 -0.08 -0.05 0.16 -0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.03 -0.00 -0.08 -0.09 -0.28 0.28 -0.23 -0.09 -0.01 -0.52 -0.23 0.03 -0.02 0.00 -0.01 0.03 -0.03 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.20 -0.03 0.04 0.01 -0.03 0.00 -0.02 0.05 -0.07 -0.01 0.01 0.02 0.02 0.04 -0.20 0.08 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.03 0.08 0.15 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.02 0.04 0.00 0.01 -0.15 -0.01 0.04 0.04 0.15 -0.01 -0.01 -0.01 -0.02 -0.08 -0.04 0.13 -0.09 -0.04 -0.07 0.23 0.10 -0.03 0.00 -0.02 0.08 0.19 0.19 0.14 -0.01 -0.28 0.00 0.00 0.02 0.01 0.03 0.04 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.02 0.03 0.03 -0.02 0.03 0.02 -0.04 0.08 0.03 0.18 -0.14 0.10 -0.00 -0.24 -0.17 0.33 -0.41 -0.29 -0.03 -0.01 -0.04 -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 -0.03 0.03 -0.00 0.00 -0.00 -0.00 -0.08 0.09 -0.29 -0.14 0.15 0.28 -0.13 0.17 -0.00 0.00 0.00 -0.28 0.13 -0.17 0.29 0.14 -0.14 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -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 -0.06 -0.15 0.04 0.06 -0.01 0.16 -0.19 -0.18 0.19 0.18 -0.17 0.21 -0.18 0.17 -0.21 0.18 0.18 -0.19 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 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 0.23 0.21 0.02 -0.03 -0.03 -0.03 -0.16 -0.15 -0.03 0.14 0.09 0.05 0.02 0.07 0.04 0.02 0.02 -0.01 -0.02 -0.02 0.02 -0.00 -0.00 -0.02 -0.02 0.01 -0.01 -0.00 -0.02 0.00 -0.01 -0.00 -0.02 0.00 0.01 -0.02 0.02 -0.01 -0.02 -0.18 -0.18 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.02 0.02 0.00 0.04 0.01 0.06 0.17 -0.09 0.10 0.04 0.01 0.02 0.04 0.02 0.02 -0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.03 0.03 -0.01 0.04 0.02 -0.06 -0.60 -0.55 0.00 0.00 0.01 0.01 -0.04 -0.03 0.02 -0.04 -0.03 -0.02 -0.01 -0.03 0.00 0.01 -0.02 -0.08 -0.00 -0.00 0.08 0.03 0.00 -0.02 0.02 0.02 -0.00 0.02 0.01 0.19 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.03 0.03 -0.19 -0.09 -0.08 0.05 0.03 0.03 -0.10 -0.00 -0.00 0.08 0.10 -0.03 0.08 -0.02 0.11 0.10 -0.06 0.09 0.09 0.02 -0.08 0.09 -0.08 0.03 0.00 -0.02 -0.01 0.04 0.04 0.05 -0.21 -0.16 0.23 0.13 0.05 0.05 0.04 0.08 -0.17 -0.21 -0.06 -0.08 -0.15 0.04 -0.07 0.00 -0.00 -0.00 -0.02 0.04 0.03 -0.03 0.04 0.03 -0.21 -0.06 -0.07 -0.21 -0.07 -0.05 0.21 -0.00 -0.02 0.21 -0.02 0.01 0.04 -0.12 -0.16 0.04 -0.18 -0.10 0.00 -0.06 -0.05 -0.25 -0.18 0.20 0.06 -0.01 -0.23 -0.02 -0.05 -0.18 0.00 -0.01 -0.01 -0.00 0.01 -0.02 0.11 0.00 0.00 0.05 0.02 -0.00 -0.06 -0.01 -0.00 -0.01 -0.04 -0.04 0.10 -0.01 0.02 0.01 0.02 0.01 0.01 -0.03 -0.01 -0.03 0.05 0.04 0.28 -0.01 -0.00 0.02 0.06 0.01 0.15 0.01 0.01 -0.11 -0.12 0.07 -0.10 0.05 -0.13 0.07 -0.03 0.07 -0.13 -0.05 0.10 -0.12 0.10 -0.07 0.01 0.02 0.03 0.06 0.03 0.03 -0.14 -0.13 0.15 -0.19 -0.05 -0.05 0.06 0.08 -0.12 -0.14 -0.03 -0.04 -0.09 0.01 -0.05 0.01 0.00 0.01 -0.06 -0.00 -0.01 -0.09 0.07 0.11 0.32 -0.03 -0.01 0.31 -0.03 -0.03 -0.29 -0.03 0.00 -0.28 0.00 -0.04 -0.04 0.08 0.14 -0.04 0.15 0.05 0.02 0.08 0.08 -0.16 -0.13 0.13 0.08 0.05 -0.13 -0.03 0.01 -0.10 0.00 0.01 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.03 0.01 0.05 0.05 0.01 -0.01 0.00 -0.02 -0.16 -0.14 -0.03 -0.18 -0.17 0.05 0.00 0.04 -0.03 0.08 0.07 0.01 0.01 -0.01 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.01 -0.04 -0.01 0.00 -0.01 0.00 0.01 0.03 0.01 0.01 0.01 0.03 -0.01 0.09 0.06 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.20 0.15 0.03 -0.05 0.00 0.08 -0.04 0.09 -0.02 0.06 0.06 -0.02 0.07 0.05 0.02 -0.01 -0.01 0.02 -0.01 -0.00 -0.01 0.10 0.07 -0.01 0.09 0.08 -0.02 0.28 0.21 -0.02 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.60 0.48 -0.01 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 -0.09 0.01 -0.04 -0.02 -0.03 0.02 0.05 -0.02 0.08 0.06 -0.02 0.08 0.04 0.07 -0.03 0.00 -0.09 0.26 0.22 0.05 -0.00 0.01 -0.04 0.07 0.06 0.02 -0.07 -0.11 0.02 -0.12 -0.06 -0.00 0.05 0.07 0.02 0.09 0.04 0.02 0.05 0.09 -0.02 -0.01 -0.03 0.08 -0.04 -0.01 -0.03 -0.08 0.04 0.05 -0.11 -0.09 0.06 0.08 -0.02 -0.05 0.03 0.01 0.01 -0.04 -0.04 -0.02 -0.07 -0.07 0.05 -0.10 -0.05 0.02 -0.03 0.08 -0.06 0.18 0.19 -0.06 0.21 0.15 0.06 -0.03 -0.04 0.06 -0.04 -0.02 -0.02 0.32 0.25 -0.02 0.30 0.28 -0.05 -0.05 -0.08 0.00 -0.15 0.00 0.04 0.18 0.05 -0.03 0.09 0.02 -0.02 -0.22 -0.20 -0.02 0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.04 0.04 0.03 0.02 0.02 0.04 -0.08 0.01 0.05 -0.03 -0.03 -0.02 -0.04 0.00 -0.03 0.11 -0.09 -0.06 0.02 -0.08 -0.07 0.06 -0.06 0.00 0.01 -0.05 -0.04 -0.00 0.04 0.04 -0.00 0.05 0.03 -0.09 0.22 0.17 -0.00 -0.04 -0.03 -0.00 -0.03 -0.03 -0.03 0.02 -0.02 0.16 -0.17 -0.07 0.01 -0.14 -0.01 -0.01 0.05 0.04 0.08 0.14 0.02 -0.06 0.12 0.05 0.08 -0.13 -0.08 -0.02 0.03 0.01 0.14 -0.11 -0.07 0.14 -0.12 -0.05 -0.00 -0.05 -0.05 0.00 -0.06 -0.04 -0.01 0.04 0.04 -0.01 0.05 0.04 0.01 -0.12 -0.10 0.01 -0.12 -0.11 -0.07 0.02 -0.03 0.16 -0.45 -0.16 -0.01 0.43 0.21 -0.04 0.16 0.05 -0.00 0.08 0.04 -0.05 0.02 -0.07 -0.00 -0.00 -0.00 -0.07 -0.01 -0.02 0.11 0.00 -0.00 -0.05 0.07 0.00 -0.24 -0.03 0.01 0.07 -0.04 -0.00 0.08 -0.04 0.04 -0.23 0.03 -0.12 -0.01 0.04 0.03 -0.23 -0.05 -0.04 0.00 -0.03 -0.02 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.06 -0.16 0.03 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.05 0.04 0.22 0.04 0.20 -0.04 -0.04 0.11 -0.00 0.03 0.03 0.31 0.09 -0.02 0.01 0.01 -0.10 0.15 0.08 0.04 0.07 -0.01 0.04 -0.22 0.21 0.01 -0.10 0.01 -0.29 -0.01 0.04 0.03 -0.01 0.04 0.02 -0.00 0.07 0.06 -0.00 0.07 0.06 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.12 -0.09 0.04 0.10 0.07 0.31 0.33 0.02 -0.07 0.03 0.04 -0.09 0.04 0.01 0.07 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.03 -0.02 0.04 -0.06 -0.01 -0.06 0.03 0.06 -0.05 0.04 0.00 -0.06 0.03 -0.02 0.18 -0.05 0.08 0.00 0.11 0.09 0.06 0.02 -0.02 0.03 -0.15 -0.13 -0.01 0.04 0.06 -0.00 0.07 0.03 0.03 -0.10 -0.05 0.00 -0.10 -0.06 0.01 -0.07 -0.09 -0.02 0.03 -0.03 0.01 0.06 0.05 -0.01 0.00 0.01 -0.03 0.13 0.12 0.05 -0.00 -0.02 0.01 -0.04 -0.04 0.00 0.05 0.03 -0.05 0.01 -0.03 0.18 -0.18 -0.01 0.13 -0.06 0.18 -0.05 0.10 0.11 -0.05 0.12 0.07 -0.04 0.35 0.31 -0.04 0.36 0.29 0.03 -0.07 -0.04 0.03 -0.05 -0.06 -0.09 0.08 -0.02 -0.09 0.27 0.17 0.08 -0.08 -0.06 -0.04 0.08 0.04 -0.03 -0.01 -0.06 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.02 0.06 0.05 0.05 -0.05 0.01 -0.11 0.04 0.07 -0.05 0.03 -0.00 -0.06 0.03 -0.03 0.20 -0.10 0.03 0.01 -0.13 -0.11 0.05 -0.00 -0.02 -0.02 0.11 0.09 0.00 -0.01 -0.03 0.00 -0.03 -0.01 0.00 -0.12 -0.04 -0.01 0.08 0.04 -0.01 0.05 0.07 -0.02 0.03 -0.04 0.04 0.05 0.09 -0.01 -0.01 -0.00 0.02 -0.10 -0.09 0.09 0.00 -0.00 0.01 -0.04 -0.07 0.04 0.06 0.04 -0.06 0.01 -0.03 0.24 -0.19 -0.02 0.18 -0.11 0.08 0.03 -0.09 -0.11 0.04 -0.13 -0.08 0.04 -0.31 -0.27 0.04 -0.31 -0.26 -0.02 -0.02 -0.03 -0.02 -0.03 -0.01 -0.09 0.07 -0.04 -0.08 0.33 0.24 0.11 -0.07 -0.06 -0.07 0.14 0.05 -0.03 -0.00 -0.06 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.01 0.00 0.01 0.03 -0.07 -0.03 0.06 -0.09 -0.07 -0.01 0.03 -0.01 -0.02 0.01 -0.00 0.03 0.06 0.22 0.03 -0.01 -0.00 -0.03 0.05 -0.09 -0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 -0.01 0.02 -0.04 -0.06 -0.00 -0.01 0.02 -0.02 -0.01 -0.02 0.02 0.02 0.01 -0.03 0.03 -0.04 0.08 -0.04 0.09 0.01 0.02 -0.00 -0.00 0.03 -0.04 0.07 -0.05 0.11 -0.04 0.11 -0.02 -0.01 -0.03 0.00 -0.01 0.02 0.04 0.21 0.00 0.10 0.18 0.03 -0.00 -0.00 0.03 -0.01 -0.00 0.01 -0.01 -0.03 0.01 -0.01 0.01 -0.04 -0.01 -0.02 -0.04 -0.01 0.00 0.00 0.11 0.05 0.27 -0.51 -0.28 -0.06 0.02 0.06 0.05 -0.45 -0.33 -0.04 -0.01 -0.02 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.24 -0.02 -0.01 0.01 -0.01 -0.00 -0.02 0.02 0.02 -0.03 0.07 -0.15 -0.04 -0.13 0.10 -0.00 0.02 0.01 -0.09 0.09 -0.18 -0.09 -0.16 0.12 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.01 0.12 0.05 0.04 -0.00 0.01 -0.01 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.03 0.00 -0.02 -0.03 0.01 0.02 0.31 -0.03 -0.03 0.31 -0.05 -0.03 0.04 0.30 0.10 0.03 0.12 0.26 -0.30 0.26 0.11 -0.30 0.13 0.21 0.00 -0.02 -0.01 -0.06 0.13 0.08 0.01 -0.01 -0.01 -0.03 0.14 0.09 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.00 0.05 0.04 0.00 -0.00 -0.00 0.00 -0.06 -0.05 -0.00 0.06 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 0.01 0.02 0.01 -0.01 -0.01 -0.02 -0.02 0.36 0.30 0.02 -0.35 -0.31 -0.02 0.39 0.34 0.03 -0.39 -0.34 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.11 -0.06 -0.07 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.06 0.08 -0.02 0.01 0.00 0.04 0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.07 0.10 0.09 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.08 0.06 0.01 -0.08 -0.09 -0.01 -0.00 -0.00 -0.01 -0.03 0.10 -0.02 -0.03 -0.15 0.08 0.06 0.03 0.00 -0.00 0.00 -0.07 0.06 0.07 -0.07 0.08 0.09 -0.03 -0.01 0.01 -0.03 0.02 0.02 -0.00 -0.02 -0.00 -0.00 -0.02 -0.02 0.02 -0.02 -0.01 0.02 -0.02 -0.03 0.02 0.02 0.02 -0.10 0.47 0.29 -0.07 -0.13 -0.02 -0.32 0.57 0.27 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.07 -0.06 -0.06 0.02 0.00 0.02 -0.01 0.12 0.10 0.01 -0.08 -0.02 0.01 -0.04 -0.08 -0.00 -0.02 -0.00 0.03 -0.09 -0.01 0.03 -0.03 -0.08 -0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.01 -0.03 0.06 0.05 -0.00 -0.02 0.03 -0.02 0.02 -0.03 0.03 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 -0.02 -0.02 -0.03 -0.07 -0.08 -0.03 -0.08 -0.06 -0.02 0.25 0.26 -0.02 0.30 0.23 0.05 0.39 0.37 0.05 0.44 0.35 -0.01 -0.03 -0.02 0.03 -0.03 -0.02 -0.03 -0.01 0.01 -0.03 -0.05 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.00 -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 -0.14 -0.12 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.02 -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 0.02 0.02 0.00 0.02 0.02 0.01 0.74 0.63 -0.02 0.02 0.01 -0.00 0.05 0.02 0.01 0.03 0.03 -0.00 0.10 0.08 0.01 -0.01 0.02 0.00 -0.00 -0.00 0.02 0.00 0.00 0.06 0.02 0.02 0.02 -0.08 -0.02 -0.09 -0.14 -0.05 -0.00 0.05 -0.04 -0.01 0.00 -0.01 -0.01 -0.04 0.24 -0.04 -0.03 -0.03 -0.18 0.03 -0.17 -0.01 0.04 0.04 0.01 -0.03 -0.00 0.01 -0.01 -0.02 -0.05 0.10 0.02 0.01 -0.03 0.00 0.01 0.00 -0.03 0.05 0.05 -0.01 0.01 0.04 -0.13 0.06 -0.06 0.03 -0.01 0.01 0.01 0.02 0.12 -0.11 0.10 -0.10 0.14 -0.12 -0.03 -0.02 -0.04 0.01 -0.02 0.13 0.17 0.44 0.10 0.06 -0.17 -0.02 -0.03 -0.03 -0.02 -0.03 -0.01 -0.00 0.05 0.06 -0.00 0.06 0.04 0.03 0.12 0.11 0.03 0.12 0.09 0.05 -0.09 -0.13 -0.11 0.16 0.10 0.24 -0.08 -0.14 0.13 0.27 0.27 -0.09 -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 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.04 0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 0.05 -0.13 -0.09 0.01 -0.02 -0.01 -0.02 0.05 0.03 -0.00 0.00 0.00 0.00 0.02 0.03 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 -0.05 -0.04 0.01 -0.03 -0.02 -0.28 0.80 0.47 -0.03 0.12 0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.00 0.03 0.02 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 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.14 -0.11 0.00 0.00 0.01 0.01 -0.00 -0.01 0.02 0.03 0.01 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 -0.09 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.75 0.62 -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 -0.13 0.15 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.03 -0.03 0.01 0.03 -0.03 -0.00 0.00 0.00 -0.03 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 0.33 0.57 0.16 -0.33 -0.24 -0.55 -0.03 0.03 -0.06 0.04 0.05 -0.04 -0.08 -0.03 -0.01 0.08 0.01 0.03 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.04 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.02 0.01 -0.06 -0.08 -0.05 -0.08 -0.00 -0.05 0.07 -0.04 0.00 0.01 0.05 0.24 0.01 -0.02 -0.02 -0.01 0.08 -0.13 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 -0.05 -0.01 -0.02 0.01 -0.02 -0.00 0.01 -0.01 -0.02 -0.04 0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 0.03 0.04 -0.05 0.05 -0.03 0.06 -0.02 -0.00 -0.00 0.03 -0.03 0.02 -0.34 -0.17 -0.42 -0.10 0.04 0.68 -0.03 0.02 0.00 -0.05 -0.00 -0.01 0.01 -0.06 -0.04 0.01 -0.05 -0.05 0.01 0.07 0.07 0.01 0.08 0.07 -0.01 -0.01 0.00 0.02 -0.03 -0.00 0.06 0.03 -0.03 0.08 0.04 0.07 0.14 0.02 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.03 0.03 0.00 -0.07 -0.06 0.00 -0.07 -0.06 -0.00 -0.00 -0.00 0.00 0.06 0.05 0.00 0.06 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 -0.04 0.00 -0.00 0.05 0.02 -0.03 -0.02 0.02 -0.03 -0.02 -0.03 0.40 0.34 -0.02 0.38 0.33 0.03 -0.35 -0.30 0.02 -0.34 -0.29 0.01 0.00 -0.00 0.03 -0.08 -0.05 0.01 -0.01 -0.01 -0.02 0.08 0.05 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 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.10 -0.06 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.03 0.10 0.06 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.06 0.05 -0.00 0.05 0.05 0.00 -0.05 -0.04 0.01 -0.05 -0.04 -0.00 -0.00 -0.00 -0.21 0.56 0.33 -0.04 0.10 0.05 0.20 -0.56 -0.34 -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 -0.09 -0.07 0.08 -0.02 -0.01 -0.03 -0.23 0.02 -0.01 0.46 0.02 -0.04 0.02 0.05 0.02 -0.01 -0.01 -0.00 0.03 -0.04 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.14 0.17 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.09 0.17 -0.21 -0.00 -0.13 -0.11 -0.06 0.02 0.23 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.04 0.04 -0.00 0.03 0.03 0.01 -0.03 -0.03 0.01 -0.02 -0.02 -0.55 -0.03 0.05 0.02 -0.03 -0.01 0.01 0.02 -0.00 0.01 0.03 0.03 -0.37 0.16 -0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 0.06 0.00 -0.07 -0.06 -0.00 -0.00 -0.00 0.00 -0.06 -0.06 -0.00 0.07 0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.03 -0.39 -0.33 -0.03 0.40 0.34 -0.02 0.34 0.30 0.03 -0.36 -0.31 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.10 0.02 -0.04 0.04 0.00 0.00 -0.26 -0.25 0.31 0.02 0.07 -0.08 -0.02 -0.02 -0.04 0.00 0.01 0.00 -0.12 0.04 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.26 0.10 -0.14 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.12 0.03 -0.04 -0.19 0.11 -0.01 0.08 -0.07 -0.10 0.02 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.50 0.08 -0.10 -0.00 0.02 0.03 0.00 -0.02 0.02 0.00 0.00 -0.02 0.47 0.12 -0.18 -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 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.00 -0.00 0.07 0.18 -0.20 0.06 -0.17 0.20 -0.00 0.00 0.00 0.02 -0.13 0.15 0.03 0.13 -0.14 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.05 -0.02 -0.01 0.06 -0.02 -0.01 -0.17 0.25 -0.33 -0.19 -0.28 0.30 -0.23 -0.23 0.25 -0.22 0.22 -0.27 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.00 -0.00 -0.03 0.04 0.02 -0.03 0.02 0.03 -0.01 -0.02 0.02 0.01 0.01 -0.01 -0.11 -0.05 0.05 0.00 -0.00 -0.00 0.27 -0.01 -0.08 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.05 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.07 0.02 -0.02 0.06 -0.10 0.22 0.03 0.10 -0.14 0.00 -0.00 0.00 0.02 0.08 -0.12 0.02 -0.07 0.12 -0.07 -0.02 -0.02 -0.02 0.00 -0.00 -0.03 0.22 0.27 -0.29 0.22 -0.23 -0.03 0.02 0.01 -0.05 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.20 -0.00 0.01 -0.15 0.06 -0.30 -0.27 0.08 -0.32 -0.18 -0.18 0.21 0.01 0.01 -0.00 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.04 0.03 0.02 -0.12 0.00 0.03 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.12 -0.02 0.07 0.00 -0.01 -0.00 0.28 -0.06 -0.12 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.02 -0.03 0.01 -0.01 0.01 0.01 0.01 -0.01 0.06 0.01 -0.02 -0.06 0.10 -0.20 -0.03 -0.06 0.11 0.02 -0.00 0.00 0.00 -0.05 0.09 -0.00 0.06 -0.10 0.05 0.00 0.02 -0.01 0.00 -0.00 -0.04 0.19 0.24 -0.32 0.25 -0.18 -0.03 0.03 0.01 -0.07 0.04 0.03 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.02 -0.02 0.02 -0.01 0.02 -0.02 0.22 -0.02 0.02 0.17 -0.11 0.22 0.35 -0.07 0.30 0.18 0.16 -0.17 0.01 0.01 0.00 -0.00 0.00 -0.00 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.10 -0.04 0.04 -0.10 0.04 -0.05 0.00 0.00 0.00 0.03 -0.08 0.10 0.03 0.08 -0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.36 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 -0.01 -0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.02 0.00 -0.00 -0.35 0.04 -0.08 -0.35 -0.06 0.04 -0.37 -0.25 0.27 -0.35 0.24 -0.30 -0.01 0.00 -0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.03 -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 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.07 0.02 -0.08 -0.11 -0.08 0.08 -0.01 -0.00 -0.00 -0.03 0.03 -0.06 0.05 -0.05 0.11 0.31 0.11 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.02 0.01 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 -0.52 -0.09 -0.20 -0.54 0.05 -0.41 -0.07 -0.12 0.18 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 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 -0.05 0.06 0.05 0.03 -0.04 -0.05 0.03 -0.04 -0.00 -0.00 0.00 -0.05 0.02 -0.03 0.05 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.38 -0.26 -0.21 -0.38 0.26 0.21 0.26 -0.03 0.06 -0.27 -0.05 0.04 -0.37 -0.10 0.09 0.36 -0.08 0.12 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 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 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.06 0.01 -0.01 0.06 0.01 -0.01 -0.00 -0.00 0.00 0.05 -0.00 0.01 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 -0.00 0.42 -0.22 -0.19 -0.42 0.23 0.18 -0.34 0.11 -0.15 0.35 0.13 -0.12 0.25 0.08 -0.07 -0.25 0.06 -0.09 -0.02 0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 -0.03 -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 -0.05 0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.02 -0.02 -0.08 -0.05 0.07 0.02 -0.01 0.02 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 -0.02 -0.08 0.09 -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 0.08 0.13 -0.16 0.11 -0.06 0.02 0.03 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.55 -0.21 0.23 0.04 0.01 0.02 0.01 0.00 -0.00 -0.04 -0.03 0.01 0.60 0.22 -0.29 -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 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.01 0.07 -0.06 -0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.05 0.07 0.06 0.03 -0.01 -0.05 -0.00 -0.03 0.00 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 -0.51 -0.01 -0.31 -0.10 -0.05 0.03 0.63 0.36 -0.24 0.04 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 -0.08 -0.06 0.10 0.02 -0.01 -0.02 0.03 0.02 -0.03 -0.01 0.04 -0.05 -0.01 0.04 -0.02 -0.00 0.00 0.00 -0.03 -0.03 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.03 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.04 -0.00 0.01 0.52 -0.44 -0.18 -0.34 0.23 0.08 0.05 -0.03 -0.02 -0.01 0.01 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 0.44 -0.05 0.03 0.02 -0.01 0.02 0.02 0.00 0.01 0.07 0.03 -0.01 -0.24 -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 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.05 -0.02 0.02 0.05 0.02 -0.02 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.04 0.02 -0.02 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 -0.00 0.00 -0.00 0.00 0.02 0.02 -0.00 0.02 0.00 0.02 0.46 -0.16 0.22 0.47 0.19 -0.18 -0.40 -0.16 0.16 -0.39 0.14 -0.19 0.01 -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 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.03 -0.03 0.00 0.01 0.01 0.30 0.03 0.03 0.06 -0.00 -0.00 0.06 -0.00 0.00 -0.03 -0.01 -0.01 -0.08 0.04 -0.05 -0.08 -0.04 0.04 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.46 0.14 0.14 -0.45 0.17 0.11 -0.21 0.11 -0.13 -0.22 -0.11 0.13 -0.33 -0.06 0.04 -0.33 0.04 -0.07 0.02 -0.01 0.01 0.00 -0.00 0.00 0.05 0.00 0.02 0.04 0.02 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.07 -0.10 -0.01 0.00 0.01 0.07 -0.06 0.07 0.03 0.06 -0.07 0.07 -0.03 0.04 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.05 0.06 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 -0.01 -0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.10 0.07 0.05 0.19 -0.11 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 0.01 0.00 -0.00 0.01 -0.00 0.00 0.61 -0.19 0.23 -0.01 0.00 -0.01 -0.05 -0.00 -0.02 -0.04 -0.02 0.00 -0.61 -0.09 0.13 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.04 0.04 -0.14 -0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.00 0.00 -0.03 0.06 0.02 -0.02 -0.01 -0.01 -0.04 -0.09 -0.08 0.03 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.28 0.08 0.05 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.03 0.01 -0.02 0.15 0.05 0.00 0.06 0.01 0.01 -0.00 -0.00 0.00 -0.12 -0.06 0.03 -0.07 0.01 -0.07 -0.04 -0.03 0.03 -0.00 -0.00 0.00 0.05 -0.10 -0.07 0.03 -0.01 0.05 -0.04 0.03 0.01 -0.06 0.02 0.03 -0.04 0.02 -0.02 -0.03 -0.01 0.02 -0.02 -0.00 -0.00 -0.02 0.00 -0.00 0.03 0.02 -0.02 0.09 0.03 0.03 -0.69 -0.05 -0.32 -0.38 -0.16 0.04 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 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.14 -0.06 -0.05 -0.01 0.01 0.01 -0.09 0.02 0.02 -0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.01 0.02 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.01 0.04 -0.03 -0.02 -0.44 0.42 0.28 -0.44 0.36 0.37 0.06 -0.00 0.05 0.07 0.05 -0.01 0.09 0.02 -0.01 0.09 -0.01 0.02 -0.00 0.00 -0.00 0.07 -0.01 0.05 -0.07 -0.00 -0.04 0.04 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 -0.02 0.01 -0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.06 0.16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.05 -0.01 -0.01 -0.00 0.02 -0.04 -0.00 -0.00 0.00 -0.03 0.01 -0.04 0.03 0.03 -0.04 0.03 0.01 0.00 0.00 0.00 -0.00 0.02 -0.04 -0.03 0.04 -0.02 0.01 -0.07 0.07 0.04 -0.07 0.06 0.06 0.01 0.00 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.03 -0.00 -0.00 -0.54 0.05 -0.40 0.52 0.00 0.31 -0.27 -0.14 0.08 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.05 0.00 -0.02 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.00 0.01 0.04 0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.12 -0.19 0.23 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.18 0.16 -0.15 -0.21 0.02 -0.17 0.00 0.00 -0.00 -0.15 0.04 -0.15 0.17 0.10 -0.07 0.02 -0.18 0.31 0.00 -0.02 0.02 0.01 0.01 0.00 -0.05 0.02 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.29 0.00 0.16 -0.37 0.05 -0.31 0.32 0.19 -0.12 0.06 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.08 -0.09 -0.01 -0.00 -0.00 -0.12 0.07 -0.08 0.10 0.09 -0.11 0.04 -0.03 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 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.05 -0.00 -0.00 0.01 0.01 -0.00 0.01 -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 -0.17 0.21 0.26 -0.18 0.02 -0.01 0.04 -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 0.16 -0.08 0.10 -0.03 0.00 -0.02 0.01 -0.00 0.01 -0.03 -0.01 0.01 0.83 -0.06 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 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.09 0.10 -0.13 0.07 -0.08 0.14 0.07 -0.07 -0.00 -0.00 -0.00 0.09 0.07 -0.07 -0.09 0.06 -0.08 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.20 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 -0.16 0.04 0.05 0.17 -0.07 -0.03 0.40 -0.12 0.17 -0.41 -0.14 0.14 0.32 0.16 -0.17 -0.31 0.15 -0.19 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.15 -0.15 -0.01 -0.01 -0.01 0.03 -0.07 0.08 0.04 -0.09 0.11 0.02 -0.04 0.07 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 0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.03 -0.04 0.57 -0.44 -0.03 -0.33 0.31 -0.13 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.35 0.11 -0.13 -0.03 0.01 -0.02 -0.01 -0.00 0.00 -0.04 -0.02 0.01 -0.03 0.02 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.10 -0.12 0.03 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.10 -0.04 0.04 0.10 -0.03 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 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 0.21 -0.05 -0.07 -0.21 0.08 0.03 0.35 -0.12 0.16 -0.36 -0.14 0.13 0.44 0.18 -0.18 -0.43 0.16 -0.22 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.03 0.00 0.01 0.02 0.01 -0.11 0.01 -0.01 0.06 -0.06 0.07 -0.08 0.07 0.03 -0.01 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 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.11 -0.13 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.15 -0.02 0.02 0.23 -0.20 -0.05 0.66 -0.42 -0.12 0.02 -0.02 -0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.31 0.03 -0.06 0.05 0.00 0.03 0.01 0.01 -0.02 0.08 0.05 -0.03 -0.21 -0.09 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 0.05 0.00 -0.04 0.01 0.02 0.01 0.10 -0.02 0.02 -0.04 0.05 -0.05 -0.13 0.08 0.05 -0.01 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 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.08 0.09 -0.03 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.15 0.02 -0.02 0.31 -0.39 -0.15 0.58 -0.30 -0.30 0.01 -0.02 -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 -0.25 -0.02 0.03 0.04 0.00 0.01 -0.01 0.02 -0.03 0.09 0.06 -0.04 0.16 0.08 -0.10 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 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 -0.00 0.00 -0.00 -0.08 0.02 -0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.22 0.05 0.05 -0.12 -0.06 0.04 0.00 -0.00 0.00 -0.18 -0.07 0.01 0.18 0.04 0.04 -0.03 0.08 -0.15 -0.01 0.00 -0.00 0.08 -0.06 -0.01 0.16 -0.11 -0.05 -0.00 -0.02 -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 -0.01 -0.00 0.00 0.09 -0.09 0.20 0.31 -0.10 0.34 -0.49 -0.36 0.32 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 0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.11 0.12 0.16 0.02 -0.01 -0.16 0.01 -0.03 0.00 -0.00 0.00 -0.15 0.02 -0.04 0.15 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.19 0.03 0.04 0.20 -0.05 -0.01 -0.35 0.22 -0.28 0.36 0.23 -0.24 0.25 0.19 -0.21 -0.24 0.18 -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 0.39 -0.00 0.01 -0.01 -0.01 -0.01 -0.14 0.00 -0.00 -0.02 0.06 -0.07 -0.15 0.00 -0.02 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 -0.21 -0.06 0.08 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.10 0.00 -0.01 0.48 -0.14 0.10 -0.40 0.21 -0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.27 -0.19 0.21 -0.03 0.00 -0.02 -0.03 -0.00 -0.02 -0.02 -0.01 0.00 -0.31 -0.07 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 -0.01 0.00 -0.02 -0.01 -0.01 -0.00 0.03 -0.01 0.01 0.01 -0.01 0.01 -0.04 0.00 -0.07 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 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.00 0.49 0.35 0.40 0.00 -0.32 0.60 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.06 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.04 -0.03 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 -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 -0.01 0.00 0.01 0.39 0.58 -0.07 0.37 0.02 0.59 -0.02 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.04 -0.00 0.03 0.03 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 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.16 0.08 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.08 0.10 -0.12 0.01 -0.10 -0.00 0.00 -0.00 -0.13 0.02 -0.12 -0.06 -0.06 0.07 0.13 0.02 0.04 -0.00 0.00 0.00 0.01 0.03 0.02 -0.08 0.04 0.05 -0.06 -0.08 0.01 -0.06 0.00 -0.08 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 0.01 0.50 0.00 0.30 0.47 0.01 0.26 0.40 0.19 -0.09 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 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.14 0.00 0.01 -0.05 0.06 -0.07 -0.05 -0.06 0.07 -0.00 -0.00 0.00 -0.13 -0.07 0.08 -0.13 0.07 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 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 -0.04 -0.02 -0.00 -0.04 -0.01 -0.03 0.40 -0.09 0.13 0.41 0.11 -0.10 0.45 0.15 -0.14 0.45 -0.13 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 -0.09 0.06 -0.08 -0.00 -0.00 0.00 -0.14 -0.01 0.01 -0.17 0.07 -0.08 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.25 -0.12 0.13 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.28 -0.00 -0.01 0.20 0.00 0.10 0.05 -0.09 0.11 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 -0.57 0.05 -0.04 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 -0.54 -0.14 0.19 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.18 -0.31 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.11 -0.14 0.16 0.08 -0.09 0.21 0.00 0.00 -0.00 -0.06 0.10 -0.20 0.16 0.19 -0.23 -0.02 -0.22 0.36 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 -0.35 -0.09 -0.05 0.23 0.10 -0.04 -0.43 -0.14 -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 0.03 -0.03 0.00 -0.00 -0.00 -0.01 -0.24 0.28 -0.11 0.14 -0.17 0.12 0.15 -0.16 -0.00 -0.00 0.00 -0.10 -0.15 0.17 0.09 -0.15 0.18 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.23 -0.27 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.19 0.01 0.04 0.19 -0.05 -0.01 0.33 -0.00 0.02 -0.33 -0.01 -0.00 0.31 -0.00 0.02 -0.31 -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 0.03 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.21 -0.06 -0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.25 0.10 -0.01 0.34 0.04 0.13 0.00 -0.00 0.00 -0.28 -0.02 -0.14 -0.30 -0.11 0.01 0.16 0.02 0.06 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 0.01 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.33 0.07 -0.32 0.29 -0.04 0.23 0.25 0.21 -0.22 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 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.24 -0.00 -0.01 0.30 -0.06 0.09 0.31 0.07 -0.06 0.00 0.00 0.00 -0.26 -0.04 0.03 -0.25 0.03 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 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 0.02 -0.02 0.00 0.02 0.00 -0.02 -0.35 0.18 -0.23 -0.36 -0.19 0.20 0.19 0.15 -0.16 0.18 -0.14 0.17 -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 -0.01 -0.00 0.01 -0.31 -0.37 -0.33 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.04 0.00 0.01 0.01 0.22 0.47 0.44 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.10 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.03 -0.00 0.01 0.04 0.01 0.02 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 -0.04 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.05 -0.05 -0.05 0.27 -0.14 -0.24 0.07 -0.01 -0.02 0.08 -0.03 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.02 -0.02 0.04 -0.00 0.03 0.02 0.02 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 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 -0.06 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 -0.18 -0.37 0.49 0.43 0.58 0.25 -0.01 0.00 -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 -0.01 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 -0.04 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -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 0.01 0.00 0.23 -0.15 0.63 0.27 0.62 -0.25 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.08 -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 -0.22 -0.43 0.59 -0.36 -0.48 -0.22 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.26 -0.13 0.66 -0.26 -0.59 0.22 0.02 0.02 -0.02 -0.02 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.04 -0.05 -0.02 0.02 -0.03 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.03 0.01 -0.44 -0.50 0.55 0.21 -0.24 0.29 -0.10 0.12 -0.14 0.04 0.05 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 -0.04 0.04 -0.05 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 0.00 0.00 0.00 0.22 0.24 -0.27 0.41 -0.48 0.58 0.06 -0.07 0.09 0.11 0.13 -0.15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.40 -0.49 0.59 -0.01 -0.02 0.02 -0.24 0.16 -0.40 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.04 -0.04 0.03 0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.10 0.11 0.07 -0.08 0.09 0.37 -0.42 0.50 -0.32 -0.35 0.39 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.03 -0.03 0.04 0.03 0.04 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.09 0.10 -0.11 0.10 -0.11 0.13 -0.30 0.34 -0.41 -0.39 -0.42 0.47 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -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 -0.03 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.04 0.02 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.22 -0.27 0.32 -0.09 -0.11 0.14 0.43 -0.27 0.69 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.04 0.05 -0.06 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 0.06 0.07 -0.08 -0.44 -0.56 0.67 -0.08 0.05 -0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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 -0.04 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 -0.02 0.05 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.17 -0.35 0.41 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.22 -0.51 0.60 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.05 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.04 -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 -0.25 -0.50 0.60 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.15 0.35 -0.42 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 0.99999 -0.00455 -6.5E-4 0.00454 0.99991 -0.01229 7.1E-4 0.01229 0.99992 asymmetric 1 0.01849 0.00297 0.00281 0.38525 0.06186 0.05845 712362.0 14.77 26.79 35.28 43.94 59.10 69.08 105.64 112.37 125.93 140.42 169.71 207.63 220.92 254.53 291.35 336.68 373.20 386.68 431.23 462.00 494.17 510.96 554.82 557.29 572.72 596.94 600.40 654.31 685.14 704.81 744.30 811.78 826.52 931.27 935.16 950.10 960.01 991.18 993.76 1017.44 1050.32 1074.86 1089.18 1168.50 1190.78 1203.59 1217.32 1226.64 1233.53 1253.51 1267.24 1299.91 1301.49 1363.91 1388.89 1390.76 1399.94 1409.92 1473.14 1487.28 1524.87 1547.18 1585.58 1605.34 1621.26 1666.53 1670.29 1680.82 1711.50 1745.60 1763.18 1776.56 1794.09 1838.48 1843.67 1860.20 1878.46 1898.04 1928.26 1929.12 1981.94 2006.96 2031.21 2069.47 2106.89 2116.23 2130.45 2150.68 2191.85 2216.16 2277.49 2319.45 2332.03 2354.71 2436.88 4403.65 4425.69 4473.41 4503.24 4558.03 4558.66 4593.27 4604.21 4605.74 4617.10 4620.41 4671.49 4677.56 0.271324 0.293954 0.294898 0.213653 -2653.503166 -2653.480537 -2653.479593 -2653.560838 184.459 83.525 170.995 0.000 0.000 0.000 0.889 2.981 43.924 0.889 2.981 36.688 182.681 77.563 90.384 1 0.593 1.987 7.959 2 0.593 1.986 6.776 3 0.593 1.985 6.229 4 0.594 1.984 5.794 5 0.594 1.981 5.207 6 0.595 1.978 4.898 7 0.599 1.967 4.059 8 0.599 1.964 3.938 9 0.601 1.958 3.715 10 0.603 1.951 3.502 11 0.608 1.934 3.134 12 0.616 1.909 2.746 13 0.619 1.899 2.628 14 0.628 1.871 2.361 15 0.639 1.836 2.110 16 0.654 1.789 1.848 17 0.668 1.747 1.666 18 0.673 1.731 1.604 19 0.692 1.674 1.418 20 0.707 1.633 1.304 21 0.722 1.589 1.196 22 0.731 1.565 1.143 23 0.754 1.501 1.017 24 0.756 1.497 1.010 25 0.764 1.474 0.970 26 0.778 1.438 0.909 27 0.780 1.433 0.901 28 0.813 1.350 0.781 29 0.833 1.303 0.720 30 0.846 1.273 0.684 31 0.872 1.212 0.616 32 0.920 1.109 0.515 33 0.931 1.086 0.496 0.532875e-98 -98.273375 -226.282808 0.336557e+27 26.527059 61.080810 0.443553e+11 10.646945 24.515498 0.100000e+01 0.000000 0.000000 0.326301e+09 8.513618 19.603330 0.232539e+08 7.366496 16.961983 NF58 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7744907 6.331E-9 3.524E-6 0.2713244 0.293954 -2653.4805367 -2653.4795926 -2653.5608379 -16.3034683,12.2457992,4.0576691,0.7625533,1.0738511,-6.1028065 C01 [X(C17H13Cl3N4S1)] -0.5434937 0.2475521 -0.1314506 -0.2445602 0.2336973 -0.1367294 0.2425252 -0.3863134 0.1984727 -0.1374138 0.1829277 -0.202268 -1.0243574 0.016938 0.0882062 0.0410393 -0.0755202 0.0036176 0.1035303 0.0056559 -0.0888414 -0.8323152 0.2086122 0.2833336 0.1514029 -0.1102235 -0.0414028 0.2724707 -0.0563899 -0.1676633 -1.1151889 0.0678579 0.2061026 0.0103886 -0.0442324 -0.0111398 0.1951715 -0.0054263 -0.0988168 -0.6101988 0.0173296 -0.2052479 0.1831615 -0.1715137 0.0368554 -0.2687493 -0.0145897 -0.2022626 -1.8389657 0.2276186 0.4895082 0.7149017 -0.5305834 -0.381647 0.8248943 -0.2765238 -0.5765187 -0.4136191 -0.0603308 0.0244234 -0.2019754 -0.1830457 -0.0857996 0.269597 0.0239526 -0.1780281 -0.5962831 -0.0270533 -0.1190251 0.1170964 -0.3169405 0.1506893 -0.2034163 0.06644 -0.4957064 0.3691342 -0.1082729 0.1708786 -0.0985071 0.1223029 -0.0799721 0.232685 0.0662071 0.3251993 0.4627743 0.1339181 0.0643419 0.2499359 0.1894419 0.0606737 0.1658191 0.0718591 0.1158658 1.9553329 -0.1236556 -0.4219542 -0.7736677 0.3870579 0.4396268 -0.8876289 0.2616618 0.3691491 0.2786155 0.0388991 -0.000675 -0.042373 -0.099026 -0.0474844 -0.0557271 -0.052123 -0.0691508 -0.0303876 0.0071633 -0.0524849 -0.0407023 -0.0364566 -0.0619203 0.0335936 -0.0488096 0.0015502 -0.0314798 -0.056379 0.0315857 0.0191265 -0.0303576 -0.0537523 -0.0415348 -0.0618053 0.0004299 1.2240955 -0.1559335 -0.5346917 -0.1891395 0.0047026 0.2460404 -0.4779936 0.2081307 0.2411568 -0.3221092 -0.0641909 0.0996041 -0.0726052 -0.0621638 -0.0538381 0.1301085 -0.050839 -0.048908 -0.3499929 0.0517858 -0.0537547 0.0783861 -0.0678345 -0.059503 -0.0699826 -0.0637951 -0.0164921 0.6960743 0.004915 0.2349049 -0.0804471 0.0645848 -0.0227501 0.0154488 -0.0614689 0.1074244 0.0550548 -0.2594545 0.2471755 -0.3287283 0.452641 -0.4045044 0.387647 -0.3809587 0.1162309 -0.2502089 -0.0365595 0.1387184 0.0816532 -0.0301261 -0.1059162 -0.0323134 -0.0600472 -0.0306564 1.4077338 -0.0483399 -0.1429309 -0.0620828 0.0226311 -0.0264919 -0.1508161 -0.0271541 0.0545927 -0.2548768 0.0714755 0.0226788 0.1163292 -0.1212779 -0.0187906 -0.0001615 -0.0143929 -0.0782727 -0.1667663 0.0139953 0.0370441 0.022421 -0.0301103 -0.0690859 0.1057323 -0.1042646 -0.0399835 1.1148919 -0.2647834 -0.4257376 -0.2266583 0.0247708 0.0832241 -0.3923808 0.083145 0.1154827 0.2076526 0.0108045 -0.0731722 0.0069294 0.177152 -0.2504438 -0.0170581 -0.2179241 0.3290291 -0.0276618 -0.0647576 -0.0155482 -0.0045937 0.0632262 0.0236605 -0.0344715 0.0577317 0.0365548 -0.0405908 0.0449329 -0.0199292 0.0843968 0.0731377 -0.0038338 0.0623938 -0.0645825 -0.0009689 -0.0399595 -0.0041323 -0.0120244 -0.0392576 -0.051563 -0.0059441 -0.1013655 0.0009423 0.0396807 -0.0145283 -0.0189397 -0.0058475 -0.1052136 0.0167131 -0.0064583 -0.0104435 -0.0213246 -0.0412189 0.0394131 -0.0326531 0.0694494 -0.0305549 0.0684434 0.0662828 0.0779029 0.0646761 0.0164009 0.0191177 0.0619587 -0.0541597 0.0687284 0.0663628 0.0570767 -0.0544538 0.0592488 0.0421677 0.0223907 0.0367712 -0.0381642 0.0474183 0.0875846 0.058985 -0.0362613 0.0596043 0.0606048 0.0356764 -0.025619 0.0442505 -0.0197983 0.0912442 0.0625689 0.0532288 0.0635023 0.0444074 0.0892355 0.0255683 0.0044427 0.0375645 0.1237367 0.0704635 -0.0007546 0.0819141 0.0587589 0.0507921 -0.0019755 0.0401116 -0.0142685 0.0878894 0.0648735 0.0404767 0.0718785 0.0425846 0.0681726 0.004934 0.0356495 -0.0089967 0.0857741 0.0502537 0.0266944 0.0430775 0.0727474 0.0366586 0.0621377 -0.0031324 0.0456268 0.0591534 0.0413741 -0.016839 0.0522881 0.087604 0.0712339 0.0117175 -0.0172004 0.0205382 0.0787381 0.0759397 -0.0076294 0.0575757 0.0581343 435.1806703|-27.1378764|213.4788774|-30.9384401|-23.6076661|234.613602 -0.000002206 0.000001161 -0.000000042 -0.000004486 0.000000006 0.000000464 0.000001591 0.000000167 0.000000477 0.000001684 -0.000000043 0.000002771 0.000004402 -0.000006481 -0.000003632 0.000010521 -0.000001569 -0.000004410 0.000000752 -0.000002478 -0.000011187 0.000000014 -0.000002932 0.000002024 -0.000000919 0.000007672 0.000004248 -0.000001365 -0.000001260 -0.000001654 -0.000006774 0.000000760 0.000001530 0.000001534 0.000002321 -0.000003074 -0.000000723 -0.000000375 0.000000736 0.000001800 0.000000067 0.000000450 -0.000011526 0.000004250 0.000000164 -0.000003186 0.000000264 0.000000002 -0.000004333 0.000000345 0.000001234 -0.000005418 0.000009604 0.000003029 0.000007849 -0.000009083 0.000000736 -0.000001325 -0.000000078 0.000006037 0.000009135 -0.000000987 -0.000000103 0.000000505 0.000003794 -0.000003701 0.000004535 0.000002691 -0.000003308 -0.000005144 -0.000002979 0.000004897 0.000002858 0.000004048 0.000005236 -0.000003479 -0.000002744 -0.000003728 0.000001307 0.000003054 0.000002408 0.000002261 0.000001593 0.000001788 -0.000001586 -0.000002869 -0.000000441 0.000000521 -0.000001033 -0.000000653 0.000000084 0.000000253 0.000000558 0.000000711 -0.000000779 -0.000000080 0.000000811 0.000000499 0.000000455 0.000001008 -0.000003925 -0.000002413 0.000000087 -0.000001337 -0.000001468 -0.000000449 -0.000002386 -0.000000466 -0.000000857 0.000000147 0.000001058 -0.000000195 0.000000641 0.000000057 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 23-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 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_trans/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_trans CONF58 gas 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 2600.1789064867 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 -0.0479224145 0.000000 10.431914 0.000000 5.416767 14.705262 0.000000 4.577454 6.876549 8.505475 0.000000 4.133051 10.768169 5.946729 3.916562 0.000000 3.066555 8.895474 5.958044 2.653104 3.007381 0.000000 5.287996 10.847503 6.374054 4.248535 1.357511 3.471571 0.000000 5.325748 12.856692 4.963857 6.046672 2.191033 4.613489 2.264682 0.000000 3.539983 9.580994 6.736058 2.734431 1.449030 2.511554 2.439064 3.606368 0.000000 4.926704 6.049974 8.691070 1.848079 5.215019 2.858145 5.452046 7.163096 4.196975 0.000000 3.350069 8.529108 6.779958 1.767139 2.486234 1.268823 3.057865 4.505044 1.531550 2.782693 0.000000 6.201116 4.547023 10.180436 2.739691 6.515667 4.355242 6.691691 8.534382 5.408373 1.502976 4.132746 0.000000 6.425858 4.018290 10.887904 3.529990 7.346421 5.200348 7.711000 9.429876 6.092694 2.520997 4.930746 1.398102 0.000000 7.422989 4.018405 11.021883 3.525707 7.167776 5.213348 7.095503 9.117642 6.195576 2.521345 4.970948 1.398041 2.405334 0.000000 2.748572 10.257285 4.557473 3.989250 2.928484 1.402041 3.488536 3.922483 2.973258 4.209835 2.355001 5.711746 6.501939 6.569535 0.000000 7.771373 2.726470 12.272582 4.717496 8.607890 6.563054 8.912005 10.717468 7.340213 3.805658 6.242318 2.428729 1.391826 2.787082 7.880719 0.000000 8.620364 2.726451 12.392682 4.714097 8.454628 6.573505 8.380816 10.441578 7.426329 3.805963 6.274302 2.428727 2.787006 1.391957 7.937110 2.423886 0.000000 4.188201 12.027210 5.083047 5.152201 1.353735 3.829141 2.215674 1.317766 2.537474 6.343370 3.583272 7.706312 8.474202 8.431495 3.253096 9.774077 9.736688 0.000000 1.762487 10.991796 4.010206 4.785389 3.473324 2.462389 4.373400 4.224590 3.446793 5.055248 3.174753 6.510730 7.068017 7.539216 1.403120 8.458869 8.859468 3.381325 0.000000 4.034082 11.052346 4.017042 4.928972 3.338435 2.422805 3.436520 3.665577 3.864555 5.056290 3.359275 6.536124 7.490750 7.188022 1.401878 8.835008 8.577981 3.483533 2.398220 0.000000 8.758388 1.758125 12.954108 5.195414 9.089278 7.138819 9.195963 11.163542 7.917898 4.291849 6.805182 2.788902 2.399200 2.399256 8.499528 1.391778 1.391666 10.332720 9.251527 9.302676 0.000000 2.711938 12.341928 2.718780 6.147371 4.236871 3.735630 5.055173 4.290548 4.551627 6.390738 4.481704 7.854899 8.416597 8.854638 2.442074 9.806330 10.187761 3.714575 1.391733 2.784929 10.601016 0.000000 4.538645 12.395222 2.730027 6.252438 4.106934 3.702820 4.243511 3.713600 4.863276 6.388939 4.605106 7.874116 8.776407 8.552569 2.433556 10.134351 9.939789 3.787758 2.776462 1.386874 10.644678 2.419429 0.000000 4.005573 12.980729 1.755402 6.760828 4.493759 4.202688 4.981249 4.029585 5.142240 6.951495 5.050067 8.445990 9.176778 9.292810 2.802138 10.562239 10.664131 3.888377 2.394337 2.398643 11.226337 1.388689 1.392389 0.000000 5.835794 12.138370 5.791477 5.526512 2.088494 4.365291 1.322288 1.363197 3.479420 6.632178 4.182189 7.928987 8.955701 8.331386 3.979899 10.184323 9.635494 2.095801 4.693273 3.584184 10.476590 5.018598 3.968955 4.677328 0.000000 2.859255 9.963410 6.590392 3.295072 2.068293 2.933973 3.319500 3.921103 1.092128 4.652770 2.143262 5.843027 6.315810 6.797543 3.176213 7.577511 7.986371 2.654968 3.184095 4.261351 8.316719 4.240267 5.091943 5.072924 4.144036 0.000000 4.464280 9.259264 7.770433 2.660478 2.076904 3.349315 2.727371 4.170788 1.091720 4.402477 2.163645 5.393056 6.053333 6.055901 4.007492 7.183422 7.185350 3.223141 4.530651 4.822911 7.675063 5.635113 5.859183 6.202002 3.866846 1.770377 0.000000 5.270011 6.544618 8.341827 2.406745 5.162479 2.711800 5.178264 6.925349 4.406049 1.089455 2.927952 2.165834 3.391804 2.696025 3.971790 4.561833 4.067330 6.275298 5.029402 4.542575 4.814975 6.274995 5.886727 6.626158 6.282029 5.015090 4.699752 0.000000 4.197919 6.546035 8.211193 2.406594 5.339043 2.691500 5.783960 7.221794 4.294341 1.089799 2.873380 2.167341 2.695738 3.394500 3.887948 4.067418 4.564388 6.313150 4.497911 4.887611 4.816432 5.814790 6.123188 6.505715 6.879786 4.524289 4.691626 1.765134 0.000000 5.716995 4.869301 10.450479 3.589756 7.170147 5.000003 7.715387 9.239893 5.860532 2.723302 4.763765 2.152139 1.084725 3.390454 6.202481 2.142893 3.871722 8.193253 6.565948 7.320253 3.380877 7.892180 8.534475 8.775707 8.919707 5.901634 5.919888 3.711870 2.492529 0.000000 7.570684 4.869341 10.698269 3.582303 6.840163 5.024295 6.578346 8.663084 6.049919 2.724081 4.837838 2.152189 3.390527 1.084720 6.328459 3.871793 2.142952 8.114399 7.442478 6.757511 3.380863 8.705367 8.119305 8.991072 7.766216 6.789475 5.924588 2.494973 3.715404 4.289966 0.000000 8.172066 2.861035 12.896105 5.506856 9.340049 7.316531 9.747802 11.468834 8.012551 4.677060 6.984758 3.411992 2.157247 3.869402 8.589044 1.082353 3.401336 10.457933 9.033099 9.623576 2.149152 10.364047 10.886375 11.211624 11.016611 8.129796 7.854637 5.504654 4.768960 2.477952 4.954100 0.000000 9.560803 2.861136 13.097721 5.501424 9.088627 7.332983 8.874553 11.008949 8.151471 4.677412 7.035063 3.411929 3.869317 2.157270 8.680340 3.401379 1.082342 10.395747 9.688800 9.202758 2.149096 10.995829 10.564062 11.380964 10.104901 8.794897 7.857387 4.769593 5.507673 4.954020 2.477858 4.289707 0.000000 3.679283 12.354937 4.878073 5.520290 2.141133 4.151392 3.242110 2.146412 2.873536 6.677544 3.942632 8.040129 8.660557 8.903198 3.467317 9.977145 10.190001 1.078953 3.146669 3.928696 10.662953 3.343798 4.075623 3.797601 3.154158 2.552649 3.618168 6.732456 6.491849 8.249058 8.697681 10.572440 10.925549 0.000000 4.884245 10.694511 4.877895 4.806683 3.552299 2.617339 3.255494 3.958612 4.095713 4.868086 3.458045 6.275573 7.375581 6.731316 2.136618 8.660425 8.114588 3.953408 3.374781 1.082588 8.970855 3.867454 2.148056 3.385032 3.494243 4.723440 4.901289 4.176710 4.910095 7.363345 6.165406 9.530152 8.638146 4.607045 0.000000 2.835635 12.963780 2.865119 6.867718 4.979720 4.609239 5.924857 4.957684 5.209895 7.133041 5.259222 8.553057 8.979168 9.636956 3.417933 10.355810 10.935507 4.320196 2.149960 3.866151 11.245558 1.081253 3.402046 2.153547 5.849019 4.699820 6.263786 7.125060 6.462709 8.350654 9.569605 10.825616 11.791313 3.707665 4.948658 0.000000 5.620274 13.068455 2.869409 7.043213 4.780835 4.570951 4.657719 4.036538 5.689940 7.142991 5.452079 8.597934 9.584469 9.153983 3.413191 10.915839 10.537093 4.424560 3.858212 2.149341 11.332930 3.397012 1.081821 2.149538 4.172482 6.017335 6.620899 6.524104 6.962697 9.417988 8.620659 11.713930 11.083097 4.828192 2.484539 4.293240 0.000000 6.837247 12.657237 6.221942 6.271936 3.129130 5.152580 2.100810 2.153674 4.464463 7.290774 5.040035 8.541419 9.654878 8.800295 4.776954 10.844458 10.085007 3.136347 5.585287 4.131941 11.024977 5.816231 4.404688 5.267458 1.079114 5.196045 4.758696 6.823035 7.620644 9.705430 8.128252 11.726632 10.458386 4.165778 3.838774 6.676779 4.347984 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852453 0.0618589 0.0584528 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 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= 654 651 651 654 654 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449071963 -2653.77449071970 -0.000000000071 -2653.77449071948 0.000000000216 -2653.77449072 3 2.646269482263e+03 -1.146100138427e+04 3.560826427218e+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. PT1758.100S Fri Jul 23 22:59:32 2021 GINC-BELVIS1 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_trans CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7744907 RMSD=5.772e-10 Dipole=-0.5434933,0.2475512,-0.1314507 Quadrupole=-16.3034646,12.2457972,4.0576675,0.7625531,1.0738562,-6.1028069 PG=C01 [X(C17H13Cl3N4S1)] 0 1.4742945763 1.5754884103 -2.5125199236 0 -8.3489264899 -0.162354568 0.5385536352 0 6.055603338 -1.2970545013 -2.1939719488 0 -1.5674880768 0.9347058789 0.8475463917 0 2.2641669439 1.3593642855 1.5385918426 0 0.5088755055 -0.2807599429 -0.2706308695 0 2.277587665 0.5217276954 2.6067774789 0 4.3863091614 0.9540452489 1.9030860936 0 1.0109749537 1.8341865016 0.9874639155 0 -2.3417763739 -0.4305993123 -0.128064087 0 0.1351169906 0.7068490934 0.4328206934 0 -3.8348195204 -0.3700488072 0.0334639872 0 -4.6164220518 0.3864703348 -0.8448678623 0 -4.4680489649 -1.0568410325 1.0735869576 0 1.8277353775 -0.4675551751 -0.708163884 0 -5.9987660898 0.4552136719 -0.6979724922 0 -5.8493117563 -0.9986953477 1.2356857226 0 3.5334130671 1.6007903268 1.1344541952 0 2.3914373095 0.2731770149 -1.7580697313 0 2.6004880037 -1.4980161876 -0.1547511786 0 -6.6032376506 -0.2404400136 0.3449679248 0 3.6782898857 0.021734486 -2.2246623979 0 3.8918942457 -1.7513142917 -0.5923915845 0 4.4231280077 -0.9870439085 -1.6279723531 0 3.5705206413 0.3091897394 2.7845370405 0 1.2379293519 2.5262472928 0.1736537532 0 0.4697318601 2.380932 1.7620458133 0 -1.9230232867 -1.3667138276 0.2396967422 0 -2.0298195764 -0.3023141208 -1.1643491685 0 -4.140910901 0.9285577513 -1.6552128928 0 -3.8764525331 -1.6454064302 1.7665677263 0 -6.6014207292 1.0377340367 -1.3827826294 0 -6.3367312693 -1.5348712009 2.0396763152 0 3.7703183668 2.2262668252 0.2878172463 0 2.1717873968 -2.079209174 0.6517389997 0 4.0890132738 0.6098538697 -3.0336920419 0 4.4857048881 -2.5300736076 -0.1327612951 0 3.9375141545 -0.3267753824 3.5753279632 Gaussian 16 23-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 geom=checkguess=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_trans/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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_trans CONF58 gas 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 2600.1789064867 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 -0.0479224145 0.000000 10.431914 0.000000 5.416767 14.705262 0.000000 4.577454 6.876549 8.505475 0.000000 4.133051 10.768169 5.946729 3.916562 0.000000 3.066555 8.895474 5.958044 2.653104 3.007381 0.000000 5.287996 10.847503 6.374054 4.248535 1.357511 3.471571 0.000000 5.325748 12.856692 4.963857 6.046672 2.191033 4.613489 2.264682 0.000000 3.539983 9.580994 6.736058 2.734431 1.449030 2.511554 2.439064 3.606368 0.000000 4.926704 6.049974 8.691070 1.848079 5.215019 2.858145 5.452046 7.163096 4.196975 0.000000 3.350069 8.529108 6.779958 1.767139 2.486234 1.268823 3.057865 4.505044 1.531550 2.782693 0.000000 6.201116 4.547023 10.180436 2.739691 6.515667 4.355242 6.691691 8.534382 5.408373 1.502976 4.132746 0.000000 6.425858 4.018290 10.887904 3.529990 7.346421 5.200348 7.711000 9.429876 6.092694 2.520997 4.930746 1.398102 0.000000 7.422989 4.018405 11.021883 3.525707 7.167776 5.213348 7.095503 9.117642 6.195576 2.521345 4.970948 1.398041 2.405334 0.000000 2.748572 10.257285 4.557473 3.989250 2.928484 1.402041 3.488536 3.922483 2.973258 4.209835 2.355001 5.711746 6.501939 6.569535 0.000000 7.771373 2.726470 12.272582 4.717496 8.607890 6.563054 8.912005 10.717468 7.340213 3.805658 6.242318 2.428729 1.391826 2.787082 7.880719 0.000000 8.620364 2.726451 12.392682 4.714097 8.454628 6.573505 8.380816 10.441578 7.426329 3.805963 6.274302 2.428727 2.787006 1.391957 7.937110 2.423886 0.000000 4.188201 12.027210 5.083047 5.152201 1.353735 3.829141 2.215674 1.317766 2.537474 6.343370 3.583272 7.706312 8.474202 8.431495 3.253096 9.774077 9.736688 0.000000 1.762487 10.991796 4.010206 4.785389 3.473324 2.462389 4.373400 4.224590 3.446793 5.055248 3.174753 6.510730 7.068017 7.539216 1.403120 8.458869 8.859468 3.381325 0.000000 4.034082 11.052346 4.017042 4.928972 3.338435 2.422805 3.436520 3.665577 3.864555 5.056290 3.359275 6.536124 7.490750 7.188022 1.401878 8.835008 8.577981 3.483533 2.398220 0.000000 8.758388 1.758125 12.954108 5.195414 9.089278 7.138819 9.195963 11.163542 7.917898 4.291849 6.805182 2.788902 2.399200 2.399256 8.499528 1.391778 1.391666 10.332720 9.251527 9.302676 0.000000 2.711938 12.341928 2.718780 6.147371 4.236871 3.735630 5.055173 4.290548 4.551627 6.390738 4.481704 7.854899 8.416597 8.854638 2.442074 9.806330 10.187761 3.714575 1.391733 2.784929 10.601016 0.000000 4.538645 12.395222 2.730027 6.252438 4.106934 3.702820 4.243511 3.713600 4.863276 6.388939 4.605106 7.874116 8.776407 8.552569 2.433556 10.134351 9.939789 3.787758 2.776462 1.386874 10.644678 2.419429 0.000000 4.005573 12.980729 1.755402 6.760828 4.493759 4.202688 4.981249 4.029585 5.142240 6.951495 5.050067 8.445990 9.176778 9.292810 2.802138 10.562239 10.664131 3.888377 2.394337 2.398643 11.226337 1.388689 1.392389 0.000000 5.835794 12.138370 5.791477 5.526512 2.088494 4.365291 1.322288 1.363197 3.479420 6.632178 4.182189 7.928987 8.955701 8.331386 3.979899 10.184323 9.635494 2.095801 4.693273 3.584184 10.476590 5.018598 3.968955 4.677328 0.000000 2.859255 9.963410 6.590392 3.295072 2.068293 2.933973 3.319500 3.921103 1.092128 4.652770 2.143262 5.843027 6.315810 6.797543 3.176213 7.577511 7.986371 2.654968 3.184095 4.261351 8.316719 4.240267 5.091943 5.072924 4.144036 0.000000 4.464280 9.259264 7.770433 2.660478 2.076904 3.349315 2.727371 4.170788 1.091720 4.402477 2.163645 5.393056 6.053333 6.055901 4.007492 7.183422 7.185350 3.223141 4.530651 4.822911 7.675063 5.635113 5.859183 6.202002 3.866846 1.770377 0.000000 5.270011 6.544618 8.341827 2.406745 5.162479 2.711800 5.178264 6.925349 4.406049 1.089455 2.927952 2.165834 3.391804 2.696025 3.971790 4.561833 4.067330 6.275298 5.029402 4.542575 4.814975 6.274995 5.886727 6.626158 6.282029 5.015090 4.699752 0.000000 4.197919 6.546035 8.211193 2.406594 5.339043 2.691500 5.783960 7.221794 4.294341 1.089799 2.873380 2.167341 2.695738 3.394500 3.887948 4.067418 4.564388 6.313150 4.497911 4.887611 4.816432 5.814790 6.123188 6.505715 6.879786 4.524289 4.691626 1.765134 0.000000 5.716995 4.869301 10.450479 3.589756 7.170147 5.000003 7.715387 9.239893 5.860532 2.723302 4.763765 2.152139 1.084725 3.390454 6.202481 2.142893 3.871722 8.193253 6.565948 7.320253 3.380877 7.892180 8.534475 8.775707 8.919707 5.901634 5.919888 3.711870 2.492529 0.000000 7.570684 4.869341 10.698269 3.582303 6.840163 5.024295 6.578346 8.663084 6.049919 2.724081 4.837838 2.152189 3.390527 1.084720 6.328459 3.871793 2.142952 8.114399 7.442478 6.757511 3.380863 8.705367 8.119305 8.991072 7.766216 6.789475 5.924588 2.494973 3.715404 4.289966 0.000000 8.172066 2.861035 12.896105 5.506856 9.340049 7.316531 9.747802 11.468834 8.012551 4.677060 6.984758 3.411992 2.157247 3.869402 8.589044 1.082353 3.401336 10.457933 9.033099 9.623576 2.149152 10.364047 10.886375 11.211624 11.016611 8.129796 7.854637 5.504654 4.768960 2.477952 4.954100 0.000000 9.560803 2.861136 13.097721 5.501424 9.088627 7.332983 8.874553 11.008949 8.151471 4.677412 7.035063 3.411929 3.869317 2.157270 8.680340 3.401379 1.082342 10.395747 9.688800 9.202758 2.149096 10.995829 10.564062 11.380964 10.104901 8.794897 7.857387 4.769593 5.507673 4.954020 2.477858 4.289707 0.000000 3.679283 12.354937 4.878073 5.520290 2.141133 4.151392 3.242110 2.146412 2.873536 6.677544 3.942632 8.040129 8.660557 8.903198 3.467317 9.977145 10.190001 1.078953 3.146669 3.928696 10.662953 3.343798 4.075623 3.797601 3.154158 2.552649 3.618168 6.732456 6.491849 8.249058 8.697681 10.572440 10.925549 0.000000 4.884245 10.694511 4.877895 4.806683 3.552299 2.617339 3.255494 3.958612 4.095713 4.868086 3.458045 6.275573 7.375581 6.731316 2.136618 8.660425 8.114588 3.953408 3.374781 1.082588 8.970855 3.867454 2.148056 3.385032 3.494243 4.723440 4.901289 4.176710 4.910095 7.363345 6.165406 9.530152 8.638146 4.607045 0.000000 2.835635 12.963780 2.865119 6.867718 4.979720 4.609239 5.924857 4.957684 5.209895 7.133041 5.259222 8.553057 8.979168 9.636956 3.417933 10.355810 10.935507 4.320196 2.149960 3.866151 11.245558 1.081253 3.402046 2.153547 5.849019 4.699820 6.263786 7.125060 6.462709 8.350654 9.569605 10.825616 11.791313 3.707665 4.948658 0.000000 5.620274 13.068455 2.869409 7.043213 4.780835 4.570951 4.657719 4.036538 5.689940 7.142991 5.452079 8.597934 9.584469 9.153983 3.413191 10.915839 10.537093 4.424560 3.858212 2.149341 11.332930 3.397012 1.081821 2.149538 4.172482 6.017335 6.620899 6.524104 6.962697 9.417988 8.620659 11.713930 11.083097 4.828192 2.484539 4.293240 0.000000 6.837247 12.657237 6.221942 6.271936 3.129130 5.152580 2.100810 2.153674 4.464463 7.290774 5.040035 8.541419 9.654878 8.800295 4.776954 10.844458 10.085007 3.136347 5.585287 4.131941 11.024977 5.816231 4.404688 5.267458 1.079114 5.196045 4.758696 6.823035 7.620644 9.705430 8.128252 11.726632 10.458386 4.165778 3.838774 6.676779 4.347984 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852453 0.0618589 0.0584528 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 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= 654 651 651 654 654 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449071963 -2653.77449071954 0.000000000085 -2653.77449071948 0.000000000063 -2653.77449072 3 2.646269482263e+03 -1.146100138427e+04 3.560826427218e+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 4.0918 303.01 0.0849 0.000 105 106 0.67060 105 110 -0.11192 105 111 0.10796 -2653.62412016 2 Singlet-A 4.5812 270.64 0.0176 0.000 102 106 0.19566 102 109 0.10595 102 111 -0.10573 105 107 -0.10942 105 108 0.61032 105 109 0.16129 3 Singlet-A 4.7892 258.89 0.0364 0.000 103 107 -0.10447 105 107 0.67859 105 108 0.10916 4 Singlet-A 4.9288 251.55 0.1050 0.000 101 107 0.22565 103 107 -0.12861 104 106 0.43536 104 108 0.14829 104 109 -0.20495 105 109 0.33873 105 110 0.15083 5 Singlet-A 4.9718 249.37 0.1289 0.000 101 107 -0.11663 103 106 -0.36933 104 109 0.11637 105 110 0.53678 6 Singlet-A 5.0353 246.23 0.0136 0.000 104 106 -0.37291 105 108 -0.18707 105 109 0.53251 7 Singlet-A 5.1209 242.12 0.0205 0.000 103 106 -0.18949 105 110 -0.18251 105 112 0.59335 105 113 -0.17217 8 Singlet-A 5.1607 240.25 0.2424 0.000 103 106 0.42616 105 109 -0.10923 105 110 0.26930 105 111 0.31946 105 112 0.24581 105 113 -0.17801 9 Singlet-A 5.1914 238.83 0.0394 0.000 103 106 0.13909 103 107 0.44265 104 106 0.30712 104 107 -0.19016 104 108 -0.12446 104 109 0.23653 105 109 0.10189 105 111 0.15089 10 Singlet-A 5.2434 236.46 0.0289 0.000 101 107 -0.27544 103 106 0.15435 103 107 -0.31417 104 106 0.18387 104 107 0.23877 104 108 -0.14609 104 109 0.35640 104 110 -0.11363 PT44957S Fri Jul 23 23:47:04 2021 GINC-BELVIS1 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7744907 RMSD=5.543e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 1.4742945763 1.5754884103 -2.5125199236 0 -8.3489264899 -0.162354568 0.5385536352 0 6.055603338 -1.2970545013 -2.1939719488 0 -1.5674880768 0.9347058789 0.8475463917 0 2.2641669439 1.3593642855 1.5385918426 0 0.5088755055 -0.2807599429 -0.2706308695 0 2.277587665 0.5217276954 2.6067774789 0 4.3863091614 0.9540452489 1.9030860936 0 1.0109749537 1.8341865016 0.9874639155 0 -2.3417763739 -0.4305993123 -0.128064087 0 0.1351169906 0.7068490934 0.4328206934 0 -3.8348195204 -0.3700488072 0.0334639872 0 -4.6164220518 0.3864703348 -0.8448678623 0 -4.4680489649 -1.0568410325 1.0735869576 0 1.8277353775 -0.4675551751 -0.708163884 0 -5.9987660898 0.4552136719 -0.6979724922 0 -5.8493117563 -0.9986953477 1.2356857226 0 3.5334130671 1.6007903268 1.1344541952 0 2.3914373095 0.2731770149 -1.7580697313 0 2.6004880037 -1.4980161876 -0.1547511786 0 -6.6032376506 -0.2404400136 0.3449679248 0 3.6782898857 0.021734486 -2.2246623979 0 3.8918942457 -1.7513142917 -0.5923915845 0 4.4231280077 -0.9870439085 -1.6279723531 0 3.5705206413 0.3091897394 2.7845370405 0 1.2379293519 2.5262472928 0.1736537532 0 0.4697318601 2.380932 1.7620458133 0 -1.9230232867 -1.3667138276 0.2396967422 0 -2.0298195764 -0.3023141208 -1.1643491685 0 -4.140910901 0.9285577513 -1.6552128928 0 -3.8764525331 -1.6454064302 1.7665677263 0 -6.6014207292 1.0377340367 -1.3827826294 0 -6.3367312693 -1.5348712009 2.0396763152 0 3.7703183668 2.2262668252 0.2878172463 0 2.1717873968 -2.079209174 0.6517389997 0 4.0890132738 0.6098538697 -3.0336920419 0 4.4857048881 -2.5300736076 -0.1327612951 0 3.9375141545 -0.3267753824 3.5753279632 Gaussian 16 23-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 geom=checkguess=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_trans/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF58 gas 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 2600.1789064867 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 -0.0479224145 0.000000 10.431914 0.000000 5.416767 14.705262 0.000000 4.577454 6.876549 8.505475 0.000000 4.133051 10.768169 5.946729 3.916562 0.000000 3.066555 8.895474 5.958044 2.653104 3.007381 0.000000 5.287996 10.847503 6.374054 4.248535 1.357511 3.471571 0.000000 5.325748 12.856692 4.963857 6.046672 2.191033 4.613489 2.264682 0.000000 3.539983 9.580994 6.736058 2.734431 1.449030 2.511554 2.439064 3.606368 0.000000 4.926704 6.049974 8.691070 1.848079 5.215019 2.858145 5.452046 7.163096 4.196975 0.000000 3.350069 8.529108 6.779958 1.767139 2.486234 1.268823 3.057865 4.505044 1.531550 2.782693 0.000000 6.201116 4.547023 10.180436 2.739691 6.515667 4.355242 6.691691 8.534382 5.408373 1.502976 4.132746 0.000000 6.425858 4.018290 10.887904 3.529990 7.346421 5.200348 7.711000 9.429876 6.092694 2.520997 4.930746 1.398102 0.000000 7.422989 4.018405 11.021883 3.525707 7.167776 5.213348 7.095503 9.117642 6.195576 2.521345 4.970948 1.398041 2.405334 0.000000 2.748572 10.257285 4.557473 3.989250 2.928484 1.402041 3.488536 3.922483 2.973258 4.209835 2.355001 5.711746 6.501939 6.569535 0.000000 7.771373 2.726470 12.272582 4.717496 8.607890 6.563054 8.912005 10.717468 7.340213 3.805658 6.242318 2.428729 1.391826 2.787082 7.880719 0.000000 8.620364 2.726451 12.392682 4.714097 8.454628 6.573505 8.380816 10.441578 7.426329 3.805963 6.274302 2.428727 2.787006 1.391957 7.937110 2.423886 0.000000 4.188201 12.027210 5.083047 5.152201 1.353735 3.829141 2.215674 1.317766 2.537474 6.343370 3.583272 7.706312 8.474202 8.431495 3.253096 9.774077 9.736688 0.000000 1.762487 10.991796 4.010206 4.785389 3.473324 2.462389 4.373400 4.224590 3.446793 5.055248 3.174753 6.510730 7.068017 7.539216 1.403120 8.458869 8.859468 3.381325 0.000000 4.034082 11.052346 4.017042 4.928972 3.338435 2.422805 3.436520 3.665577 3.864555 5.056290 3.359275 6.536124 7.490750 7.188022 1.401878 8.835008 8.577981 3.483533 2.398220 0.000000 8.758388 1.758125 12.954108 5.195414 9.089278 7.138819 9.195963 11.163542 7.917898 4.291849 6.805182 2.788902 2.399200 2.399256 8.499528 1.391778 1.391666 10.332720 9.251527 9.302676 0.000000 2.711938 12.341928 2.718780 6.147371 4.236871 3.735630 5.055173 4.290548 4.551627 6.390738 4.481704 7.854899 8.416597 8.854638 2.442074 9.806330 10.187761 3.714575 1.391733 2.784929 10.601016 0.000000 4.538645 12.395222 2.730027 6.252438 4.106934 3.702820 4.243511 3.713600 4.863276 6.388939 4.605106 7.874116 8.776407 8.552569 2.433556 10.134351 9.939789 3.787758 2.776462 1.386874 10.644678 2.419429 0.000000 4.005573 12.980729 1.755402 6.760828 4.493759 4.202688 4.981249 4.029585 5.142240 6.951495 5.050067 8.445990 9.176778 9.292810 2.802138 10.562239 10.664131 3.888377 2.394337 2.398643 11.226337 1.388689 1.392389 0.000000 5.835794 12.138370 5.791477 5.526512 2.088494 4.365291 1.322288 1.363197 3.479420 6.632178 4.182189 7.928987 8.955701 8.331386 3.979899 10.184323 9.635494 2.095801 4.693273 3.584184 10.476590 5.018598 3.968955 4.677328 0.000000 2.859255 9.963410 6.590392 3.295072 2.068293 2.933973 3.319500 3.921103 1.092128 4.652770 2.143262 5.843027 6.315810 6.797543 3.176213 7.577511 7.986371 2.654968 3.184095 4.261351 8.316719 4.240267 5.091943 5.072924 4.144036 0.000000 4.464280 9.259264 7.770433 2.660478 2.076904 3.349315 2.727371 4.170788 1.091720 4.402477 2.163645 5.393056 6.053333 6.055901 4.007492 7.183422 7.185350 3.223141 4.530651 4.822911 7.675063 5.635113 5.859183 6.202002 3.866846 1.770377 0.000000 5.270011 6.544618 8.341827 2.406745 5.162479 2.711800 5.178264 6.925349 4.406049 1.089455 2.927952 2.165834 3.391804 2.696025 3.971790 4.561833 4.067330 6.275298 5.029402 4.542575 4.814975 6.274995 5.886727 6.626158 6.282029 5.015090 4.699752 0.000000 4.197919 6.546035 8.211193 2.406594 5.339043 2.691500 5.783960 7.221794 4.294341 1.089799 2.873380 2.167341 2.695738 3.394500 3.887948 4.067418 4.564388 6.313150 4.497911 4.887611 4.816432 5.814790 6.123188 6.505715 6.879786 4.524289 4.691626 1.765134 0.000000 5.716995 4.869301 10.450479 3.589756 7.170147 5.000003 7.715387 9.239893 5.860532 2.723302 4.763765 2.152139 1.084725 3.390454 6.202481 2.142893 3.871722 8.193253 6.565948 7.320253 3.380877 7.892180 8.534475 8.775707 8.919707 5.901634 5.919888 3.711870 2.492529 0.000000 7.570684 4.869341 10.698269 3.582303 6.840163 5.024295 6.578346 8.663084 6.049919 2.724081 4.837838 2.152189 3.390527 1.084720 6.328459 3.871793 2.142952 8.114399 7.442478 6.757511 3.380863 8.705367 8.119305 8.991072 7.766216 6.789475 5.924588 2.494973 3.715404 4.289966 0.000000 8.172066 2.861035 12.896105 5.506856 9.340049 7.316531 9.747802 11.468834 8.012551 4.677060 6.984758 3.411992 2.157247 3.869402 8.589044 1.082353 3.401336 10.457933 9.033099 9.623576 2.149152 10.364047 10.886375 11.211624 11.016611 8.129796 7.854637 5.504654 4.768960 2.477952 4.954100 0.000000 9.560803 2.861136 13.097721 5.501424 9.088627 7.332983 8.874553 11.008949 8.151471 4.677412 7.035063 3.411929 3.869317 2.157270 8.680340 3.401379 1.082342 10.395747 9.688800 9.202758 2.149096 10.995829 10.564062 11.380964 10.104901 8.794897 7.857387 4.769593 5.507673 4.954020 2.477858 4.289707 0.000000 3.679283 12.354937 4.878073 5.520290 2.141133 4.151392 3.242110 2.146412 2.873536 6.677544 3.942632 8.040129 8.660557 8.903198 3.467317 9.977145 10.190001 1.078953 3.146669 3.928696 10.662953 3.343798 4.075623 3.797601 3.154158 2.552649 3.618168 6.732456 6.491849 8.249058 8.697681 10.572440 10.925549 0.000000 4.884245 10.694511 4.877895 4.806683 3.552299 2.617339 3.255494 3.958612 4.095713 4.868086 3.458045 6.275573 7.375581 6.731316 2.136618 8.660425 8.114588 3.953408 3.374781 1.082588 8.970855 3.867454 2.148056 3.385032 3.494243 4.723440 4.901289 4.176710 4.910095 7.363345 6.165406 9.530152 8.638146 4.607045 0.000000 2.835635 12.963780 2.865119 6.867718 4.979720 4.609239 5.924857 4.957684 5.209895 7.133041 5.259222 8.553057 8.979168 9.636956 3.417933 10.355810 10.935507 4.320196 2.149960 3.866151 11.245558 1.081253 3.402046 2.153547 5.849019 4.699820 6.263786 7.125060 6.462709 8.350654 9.569605 10.825616 11.791313 3.707665 4.948658 0.000000 5.620274 13.068455 2.869409 7.043213 4.780835 4.570951 4.657719 4.036538 5.689940 7.142991 5.452079 8.597934 9.584469 9.153983 3.413191 10.915839 10.537093 4.424560 3.858212 2.149341 11.332930 3.397012 1.081821 2.149538 4.172482 6.017335 6.620899 6.524104 6.962697 9.417988 8.620659 11.713930 11.083097 4.828192 2.484539 4.293240 0.000000 6.837247 12.657237 6.221942 6.271936 3.129130 5.152580 2.100810 2.153674 4.464463 7.290774 5.040035 8.541419 9.654878 8.800295 4.776954 10.844458 10.085007 3.136347 5.585287 4.131941 11.024977 5.816231 4.404688 5.267458 1.079114 5.196045 4.758696 6.823035 7.620644 9.705430 8.128252 11.726632 10.458386 4.165778 3.838774 6.676779 4.347984 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852453 0.0618589 0.0584528 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= 1.11D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.86D-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= 1205 1205 1205 1205 1205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77834887741 -2653.85855508304 -0.080206205636 -2653.85811152301 0.000443560032 -2653.85918142446 -0.001069901451 -2653.85922429875 -0.000042874284 -2653.85923481748 -0.000010518734 -2653.85923666679 -0.000001849312 -2653.85923676463 -0.000000097837 -2653.85923679389 -0.000000029262 -2653.85923679536 -0.000000001467 -2653.85923679557 -0.000000000215 -2653.85923679597 -0.000000000397 -2653.85923679610 -0.000000000127 -2653.85923680 13 2.645893374925e+03 -1.146121857861e+04 3.561334982822e+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. PT43731.900S Sat Jul 24 00:32:46 2021 GINC-BELVIS1 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8592368 RMSD=3.904e-09 Dipole=-0.5675419,0.2335992,-0.1272244 Quadrupole=-16.2016147,12.0758426,4.1257721,0.8190333,1.1381089,-5.8107948 PG=C01 [X(C17H13Cl3N4S1)] 0 1.4742945763 1.5754884103 -2.5125199236 0 -8.3489264899 -0.162354568 0.5385536352 0 6.055603338 -1.2970545013 -2.1939719488 0 -1.5674880768 0.9347058789 0.8475463917 0 2.2641669439 1.3593642855 1.5385918426 0 0.5088755055 -0.2807599429 -0.2706308695 0 2.277587665 0.5217276954 2.6067774789 0 4.3863091614 0.9540452489 1.9030860936 0 1.0109749537 1.8341865016 0.9874639155 0 -2.3417763739 -0.4305993123 -0.128064087 0 0.1351169906 0.7068490934 0.4328206934 0 -3.8348195204 -0.3700488072 0.0334639872 0 -4.6164220518 0.3864703348 -0.8448678623 0 -4.4680489649 -1.0568410325 1.0735869576 0 1.8277353775 -0.4675551751 -0.708163884 0 -5.9987660898 0.4552136719 -0.6979724922 0 -5.8493117563 -0.9986953477 1.2356857226 0 3.5334130671 1.6007903268 1.1344541952 0 2.3914373095 0.2731770149 -1.7580697313 0 2.6004880037 -1.4980161876 -0.1547511786 0 -6.6032376506 -0.2404400136 0.3449679248 0 3.6782898857 0.021734486 -2.2246623979 0 3.8918942457 -1.7513142917 -0.5923915845 0 4.4231280077 -0.9870439085 -1.6279723531 0 3.5705206413 0.3091897394 2.7845370405 0 1.2379293519 2.5262472928 0.1736537532 0 0.4697318601 2.380932 1.7620458133 0 -1.9230232867 -1.3667138276 0.2396967422 0 -2.0298195764 -0.3023141208 -1.1643491685 0 -4.140910901 0.9285577513 -1.6552128928 0 -3.8764525331 -1.6454064302 1.7665677263 0 -6.6014207292 1.0377340367 -1.3827826294 0 -6.3367312693 -1.5348712009 2.0396763152 0 3.7703183668 2.2262668252 0.2878172463 0 2.1717873968 -2.079209174 0.6517389997 0 4.0890132738 0.6098538697 -3.0336920419 0 4.4857048881 -2.5300736076 -0.1327612951 0 3.9375141545 -0.3267753824 3.5753279632