Gaussian 16 GINC-DEPAZ19 PAULAPLA Optimization prochloraz CONF355 octanol EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6681,-1.8197,2.3173;.286,1.3738,-1.3095;4.5967,-1.4917,-2.6692;.5804,.0646,1.303;-3.3064,1.0531,-1.1572;-2.1914,-.1984,.3539;-2.5998,2.1158,.7071;-3.2525,4.0831,1.463;-2.3227,-1.3619,-.5193;-1.755,-.4645,1.7115;-3.6835,-2.0428,-.4277;-.314,-.9252,1.8222;-2.7164,.9511,-.1003;-3.7308,-3.2948,-1.2896;1.5029,-.3171,.4034;-1.5464,2.6258,1.4388;-3.5913,3.0545,.7493;2.5348,-1.2057,.712;1.4896,.2199,-.8843;-1.9748,3.8319,1.8911;3.4857,-1.5809,-.2214;2.4374,-.125,-1.8329;3.4191,-1.0376,-1.4921;-2.1123,-1.0643,-1.5466;-1.5432,-2.074,-.2444;-2.3668,-1.2679,2.1337;-1.9268,.3995,2.3473;-4.4644,-1.348,-.7418;-3.8952,-2.3068,.6122;-.101,-1.0898,2.8786;-.168,-1.8766,1.3077;-4.7084,-3.774,-1.232;-3.5406,-3.064,-2.3394;-2.9868,-4.0279,-.972;-.5999,2.1286,1.5444;-4.5372,2.9115,.2512;-1.4269,4.537,2.4965;4.2692,-2.2757,.0468;2.399,.3084,-2.8226; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940741/Gau-3743.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940741/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF355/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 prochloraz CONF355 octanol 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7239 1.7207 1.7258 1.4315 1.3439 1.2147 1.4606 1.4506 1.3429 1.4219 1.3803 1.3661 1.297 1.3708 1.5244 1.0901 1.091 1.517 1.0945 1.0864 1.5207 1.0914 1.0936 1.0902 1.0914 1.0902 1.0916 1.0917 1.3963 1.3954 1.3574 1.0744 1.0785 1.3843 1.3845 1.0788 1.3836 1.081 1.383 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 118.3748 116.1318 116.3939 126.2361 131.7798 121.389 106.4771 105.6626 113.5888 109.1814 107.7588 110.5397 109.3442 106.1224 114.1891 109.1191 110.7539 106.2518 110.424 105.6434 111.1868 109.7021 109.7399 109.8017 109.5203 106.7889 110.921 109.4997 110.381 107.5896 110.9377 107.3974 123.7811 117.7173 118.4921 111.0885 111.4438 111.5173 107.4553 107.4899 107.6407 122.6944 120.1277 117.1243 105.3137 123.6019 131.0322 111.8625 122.0862 126.0406 119.3153 118.571 122.0823 119.5226 118.4641 121.9986 110.6684 121.9262 127.4032 118.6721 120.3188 121.0049 118.7832 120.2016 121.0128 119.3569 119.3366 121.3015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -129.2343 112.1729 -5.8571 -64.8143 117.926 86.804 -149.33 -34.4866 -81.293 42.573 157.4163 69.0142 -49.6987 -165.5832 -124.2273 117.0598 1.1753 1.8728 -179.2684 -164.8551 14.0036 -138.0537 43.0178 34.1249 -144.8036 173.8255 -3.804 0.7836 -176.8459 -175.2191 5.8978 -1.2938 179.8231 1.2213 -179.949 -0.6943 178.7972 -176.3922 61.9586 -55.0716 60.4832 -61.166 -178.1962 -55.9926 -177.6418 65.3281 60.1082 179.8491 -62.9485 -179.5641 -59.8231 57.3793 -65.4682 54.2727 171.4751 -179.341 -59.5477 60.7725 -57.7499 62.0434 -177.6363 59.21 179.0033 -60.6764 -1.4649 -179.3973 175.8722 -2.0602 0.0649 178.6503 -177.3441 1.2413 -0.0777 -179.5345 177.3047 -2.152 -176.8414 2.419 1.1059 -179.6337 179.0993 -1.4562 0.4995 179.944 179.9265 0.747 0.6714 -178.5081 179.2917 -1.5286 -0.1482 179.0315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2453.0450737951 39 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= 626 RedAO= T EigKep= 1.08D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.05D-07 NBFU= 624 Berny optimization. local minimum Step number 33 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00443 0.00481 0.00569 0.00715 0.01038 0.01399 0.01736 0.01776 0.02040 0.02211 0.02267 0.02287 0.02298 0.02306 0.02320 0.02330 0.02372 0.02462 0.02497 0.02657 0.03428 0.03640 0.03697 0.03901 0.04278 0.04713 0.04934 0.05134 0.05461 0.05570 0.05592 0.05682 0.06067 0.06772 0.07473 0.08295 0.09859 0.09961 0.11544 0.12000 0.13255 0.14090 0.15318 0.15720 0.15942 0.15989 0.16002 0.16009 0.16019 0.16028 0.16293 0.21864 0.22299 0.22497 0.23066 0.23427 0.23572 0.23640 0.23886 0.24647 0.24842 0.25099 0.25242 0.25745 0.27010 0.27270 0.28087 0.29443 0.30106 0.30323 0.30579 0.30940 0.33144 0.33411 0.34326 0.34437 0.34537 0.34633 0.34640 0.34736 0.34771 0.34794 0.34883 0.35142 0.35462 0.35851 0.35918 0.35957 0.36167 0.36214 0.36739 0.38616 0.41513 0.41987 0.43986 0.44298 0.44780 0.45952 0.46574 0.48038 0.48814 0.49836 0.50347 0.52058 0.53740 0.56893 0.57437 0.66240 0.77459 0.97460 -2.33367332e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.31305 3.31196 3.32398 2.73546 2.57001 2.31900 2.78938 2.77613 2.54878 2.71569 2.62931 2.59801 2.47627 2.61889 2.89311 2.06052 2.06097 2.86920 2.06818 2.05357 2.89000 2.06660 2.07002 2.06741 2.06497 2.06663 2.06913 2.06988 2.64686 2.64724 2.57827 2.03271 2.03797 2.62628 2.62671 2.03959 2.62604 2.04347 2.62607 2.04361 2.01899 2.03282 2.03391 2.19127 2.27370 2.13919 1.86291 1.84365 1.97549 1.88578 1.87757 1.92706 1.92262 1.87166 1.98723 1.89053 1.91879 1.87120 1.92279 1.86871 1.94219 1.90097 1.90919 1.92184 1.91773 1.87042 1.89579 1.91560 1.90570 1.89909 1.95274 1.89480 2.16726 2.05915 2.05673 1.93771 1.93915 1.94225 1.88038 1.88069 1.88099 2.11552 2.11504 2.05123 1.83876 2.12708 2.31721 1.94827 2.12131 2.21355 2.07412 2.07986 2.12916 2.07462 2.07995 2.12858 1.93089 2.12400 2.22826 2.06358 2.10515 2.11445 2.06387 2.10388 2.11542 2.07577 2.07748 2.12992 -3.06642 1.14242 -0.93264 -1.60457 1.59518 1.47656 -2.66704 -0.65158 -1.43940 0.70018 2.71564 1.24598 -0.83378 -2.87024 -2.14417 2.05925 0.02279 0.04409 -3.10849 -2.84880 0.28180 -2.30962 0.84228 0.68358 -2.44771 3.02461 -0.10161 0.01351 -3.11272 -3.04663 0.10546 -0.02311 3.12898 0.02231 -3.13046 -0.01331 3.12038 -3.12397 1.03735 -1.00176 1.04273 -1.07912 -3.11824 -1.02125 3.14008 1.10096 1.05950 -3.13899 -1.04544 -3.13297 -1.04827 1.04528 -1.10530 0.97939 3.07294 -3.14045 -1.04815 1.04797 -1.03080 1.06150 -3.12556 1.02550 3.11780 -1.06926 0.03838 -3.09210 3.12387 -0.00661 -0.03898 3.09212 -3.12449 0.00662 -0.00048 -3.13358 3.12334 -0.00976 -3.12907 0.00909 0.00136 3.13952 3.12969 -0.00749 -0.00139 -3.13857 -3.14100 0.00425 0.00405 -3.13390 3.14101 -0.00424 -0.00502 3.13292 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 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 -0.00013 -0.00013 -0.00014 -0.00028 -0.00027 0.00017 0.00019 0.00021 0.00016 0.00017 0.00019 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00008 -0.00007 -0.00009 -0.00008 0.00022 0.00021 0.00020 0.00019 -0.00002 -0.00005 -0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00008 0.00018 0.00018 0.00020 0.00017 0.00017 0.00019 0.00018 0.00018 0.00020 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00006 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00004 -0.00001 0.00003 0.00005 -0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00008 0.00012 0.00007 0.00014 0.00018 0.00007 0.00009 0.00010 -0.00006 -0.00004 -0.00002 -0.00008 -0.00007 -0.00008 0.00007 0.00008 0.00006 0.00015 -0.00007 0.00001 -0.00022 -0.00018 0.00003 -0.00007 0.00014 0.00007 0.00011 -0.00003 0.00002 -0.00016 -0.00007 -0.00007 0.00001 0.00014 0.00005 -0.00016 -0.00005 -0.00017 -0.00018 -0.00019 -0.00017 -0.00019 -0.00020 -0.00018 -0.00020 -0.00021 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00004 -0.00001 -0.00000 -0.00000 -0.00008 -0.00008 -0.00008 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00000 -0.00007 -0.00004 0.00005 -0.00004 0.00009 -0.00000 0.00011 0.00000 0.00006 -0.00005 0.00007 0.00005 0.00004 0.00002 -0.00005 -0.00001 0.00004 0.00008 -0.00005 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00008 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00005 0.00003 0.00000 0.00005 -0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00003 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00004 0.00005 -0.00002 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00007 -0.00013 -0.00009 0.00024 0.00027 0.00031 0.00010 0.00013 0.00017 -0.00005 -0.00004 -0.00006 0.00011 0.00012 0.00010 0.00008 -0.00014 -0.00008 -0.00029 0.00005 0.00025 0.00013 0.00033 0.00005 0.00006 -0.00003 -0.00002 -0.00013 -0.00006 -0.00006 0.00001 0.00013 0.00005 -0.00015 -0.00005 -0.00021 -0.00023 -0.00024 -0.00023 -0.00025 -0.00026 -0.00026 -0.00027 -0.00028 0.00016 0.00017 0.00019 0.00020 0.00021 0.00023 0.00017 0.00017 0.00020 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00007 -0.00003 0.00004 -0.00005 0.00009 0.00000 0.00011 0.00000 0.00009 -0.00002 0.00006 0.00004 0.00002 0.00001 -0.00006 -0.00003 0.00003 0.00006 -0.00004 0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00006 3.31306 3.31199 3.32399 2.73549 2.56998 2.31900 2.78940 2.77612 2.54878 2.71569 2.62931 2.59799 2.47627 2.61888 2.89312 2.06051 2.06098 2.86914 2.06818 2.05357 2.89000 2.06659 2.07002 2.06740 2.06496 2.06663 2.06912 2.06988 2.64685 2.64727 2.57827 2.03271 2.03798 2.62628 2.62670 2.03959 2.62604 2.04347 2.62608 2.04361 2.01899 2.03283 2.03395 2.19126 2.27367 2.13921 1.86292 1.84365 1.97549 1.88577 1.87757 1.92708 1.92256 1.87169 1.98723 1.89058 1.91879 1.87117 1.92279 1.86870 1.94219 1.90100 1.90915 1.92184 1.91773 1.87044 1.89579 1.91562 1.90568 1.89905 1.95273 1.89485 2.16731 2.05913 2.05670 1.93771 1.93915 1.94226 1.88038 1.88068 1.88099 2.11550 2.11507 2.05122 1.83874 2.12707 2.31724 1.94826 2.12132 2.21355 2.07411 2.07986 2.12916 2.07462 2.07993 2.12859 1.93090 2.12400 2.22826 2.06359 2.10516 2.11444 2.06387 2.10389 2.11542 2.07577 2.07749 2.12992 -3.06647 1.14241 -0.93271 -1.60471 1.59509 1.47680 -2.66676 -0.65127 -1.43930 0.70032 2.71581 1.24593 -0.83382 -2.87030 -2.14406 2.05937 0.02289 0.04417 -3.10863 -2.84888 0.28151 -2.30957 0.84252 0.68371 -2.44738 3.02466 -0.10155 0.01348 -3.11273 -3.04676 0.10540 -0.02317 3.12899 0.02244 -3.13041 -0.01345 3.12034 -3.12419 1.03713 -1.00200 1.04250 -1.07937 -3.11849 -1.02151 3.13981 1.10068 1.05966 -3.13882 -1.04525 -3.13277 -1.04807 1.04550 -1.10514 0.97957 3.07313 -3.14053 -1.04823 1.04789 -1.03084 1.06146 -3.12560 1.02548 3.11778 -1.06929 0.03836 -3.09208 3.12380 -0.00664 -0.03894 3.09208 -3.12440 0.00662 -0.00037 -3.13358 3.12343 -0.00978 -3.12901 0.00913 0.00139 3.13953 3.12963 -0.00752 -0.00136 -3.13851 -3.14103 0.00426 0.00403 -3.13387 3.14102 -0.00427 -0.00504 3.13285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000778 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.162892e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7532 1.7526 1.759 1.4475 1.36 1.2272 1.4761 1.4691 1.3488 1.4371 1.3914 1.3748 1.3104 1.3859 1.531 1.0904 1.0906 1.5183 1.0944 1.0867 1.5293 1.0936 1.0954 1.094 1.0927 1.0936 1.0949 1.0953 1.4007 1.4009 1.3644 1.0757 1.0784 1.3898 1.39 1.0793 1.3896 1.0814 1.3897 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.6794 116.4723 116.5343 125.5508 130.2735 122.5664 106.7368 105.6336 113.1871 108.047 107.5768 110.4122 110.1578 107.238 113.8598 108.3191 109.9386 107.2121 110.1678 107.0691 111.2791 108.9177 109.3887 110.1136 109.8777 107.1671 108.6207 109.7558 109.1886 108.8101 111.8837 108.5642 124.1747 117.9806 117.8418 111.0228 111.1052 111.2828 107.7376 107.7554 107.773 121.2101 121.1829 117.527 105.3533 121.8727 132.7665 111.6276 121.5419 126.8273 118.8381 119.1673 121.9916 118.8668 119.1721 121.9584 110.6319 121.6965 127.6697 118.2346 120.616 121.1491 118.2513 120.5435 121.2047 118.933 119.031 122.0356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 -175.693 65.456 -53.4365 -91.9352 91.397 84.6007 -152.81 -37.3327 -82.4717 40.1176 155.5949 71.3896 -47.772 -164.4525 -122.852 117.9864 1.3059 2.5264 -178.1035 -163.2242 16.1459 -132.3313 48.2588 39.1662 -140.2437 173.2975 -5.8219 0.7739 -178.3456 -174.5592 6.0421 -1.3242 179.2772 1.2783 -179.3619 -0.7625 178.7848 -178.9905 59.436 -57.3967 59.7443 -61.8292 -178.6619 -58.5134 179.9131 63.0804 60.705 -179.8507 -59.8993 -179.5058 -60.0615 59.8899 -63.3293 56.115 176.0664 -179.9346 -60.0545 60.0443 -59.0604 60.8198 -179.0815 58.7568 178.6369 -61.2644 2.1988 -177.1641 178.9843 -0.3786 -2.2335 177.1656 -179.02 0.3792 -0.0274 -179.5407 178.954 -0.5593 -179.2828 0.5206 0.0781 179.8815 179.318 -0.4293 -0.0794 -179.8267 -179.9658 0.2433 0.2319 -179.559 179.9667 -0.2427 -0.2878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0510298547 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6681,-1.8197,2.3173;.286,1.3738,-1.3095;4.5967,-1.4917,-2.6692;.5804,.0646,1.303;-3.3064,1.0531,-1.1572;-2.1914,-.1984,.3539;-2.5998,2.1158,.7071;-3.2525,4.0831,1.463;-2.3227,-1.3619,-.5193;-1.7551,-.4645,1.7115;-3.6835,-2.0428,-.4277;-.314,-.9252,1.8222;-2.7164,.9511,-.1003;-3.7308,-3.2948,-1.2896;1.5029,-.3171,.4034;-1.5464,2.6258,1.4388;-3.5913,3.0545,.7493;2.5348,-1.2057,.712;1.4896,.2199,-.8843;-1.9748,3.8319,1.8911;3.4857,-1.5809,-.2214;2.4374,-.125,-1.8329;3.4191,-1.0376,-1.4921;-2.1123,-1.0643,-1.5466;-1.5432,-2.074,-.2444;-2.3668,-1.2679,2.1337;-1.9268,.3995,2.3473;-4.4644,-1.348,-.7417;-3.8952,-2.3068,.6122;-.101,-1.0898,2.8786;-.168,-1.8766,1.3077;-4.7084,-3.774,-1.232;-3.5406,-3.064,-2.3394;-2.9868,-4.0279,-.972;-.5999,2.1286,1.5444;-4.5372,2.9115,.2512;-1.4269,4.537,2.4965;4.2692,-2.2757,.0468;2.399,.3084,-2.8226; 0.000000 5.387622 0.000000 5.356545 5.351847 0.000000 2.989642 2.936964 5.859316 0.000000 7.484616 3.609893 8.439284 4.704983 0.000000 5.486140 3.372858 7.542544 2.941561 2.256772 0.000000 6.769897 3.597898 8.729440 3.830929 2.259219 2.376387 0.000000 8.403997 5.248631 10.476845 5.555653 4.006153 4.548414 2.206334 0.000000 5.758809 3.861894 7.246944 3.712685 2.684570 1.460602 3.697998 5.868778 0.000000 4.665596 4.083065 7.784004 2.429235 3.597076 1.450576 2.894858 4.794277 2.470597 0.000000 6.922986 5.311107 8.595984 5.061401 3.202955 2.497806 4.444765 6.425527 1.524373 3.284223 0.000000 3.152456 3.930989 6.678977 1.431490 4.663140 2.491720 3.964321 5.817836 3.115824 1.516972 4.202986 0.000000 6.520372 3.264268 8.127059 3.691104 1.214702 1.342936 1.421927 3.541282 2.383435 2.492121 3.163223 3.603917 0.000000 7.492054 6.158804 8.631456 6.049281 4.370583 3.828617 5.877108 7.889204 2.512371 4.573907 1.520745 5.193560 4.524524 0.000000 2.697832 2.697072 4.515812 1.343865 5.238543 3.696503 4.779469 6.564980 4.071664 3.513817 5.528808 2.384029 4.434516 6.254937 0.000000 6.188426 3.532465 8.459770 3.331891 3.508590 3.093475 1.380291 2.243916 4.509879 3.109345 5.463261 3.778293 2.557815 6.875299 4.362480 0.000000 8.086829 4.700745 9.969868 5.162289 2.778745 3.563400 1.366052 1.297016 4.766901 4.084226 5.232210 5.265913 2.431333 6.670093 6.118709 2.200206 0.000000 1.723878 3.974573 3.970648 2.404706 6.535721 4.845574 6.115240 7.875813 5.013620 4.466681 6.377127 3.070306 5.734732 6.901365 1.396262 5.644890 7.461894 0.000000 3.974857 1.720724 3.971069 2.373899 4.875504 3.906168 4.780203 6.551511 4.143653 4.211271 5.664824 3.448144 4.340560 6.306384 1.395355 4.516954 6.043159 2.381825 0.000000 7.326553 4.625687 9.608406 4.589871 4.334372 4.318954 2.176577 1.370777 5.736419 4.305724 6.542801 5.039090 3.579713 7.999371 5.614413 1.357427 2.126325 6.863184 5.722884 0.000000 2.677779 4.489112 2.689641 3.670455 7.344781 5.871198 7.180563 8.962241 5.820162 5.696281 7.187030 4.363898 6.700145 7.493704 2.432891 6.765700 8.515465 1.384280 2.768877 7.973546 0.000000 4.488802 2.673689 2.688910 3.649389 5.902137 5.119827 6.070033 7.806759 5.090617 5.500374 6.566441 4.644327 5.542702 6.956239 2.431305 5.843036 7.288467 2.766561 1.384499 6.999395 2.411542 0.000000 3.960740 3.957849 1.725840 4.133516 7.050924 5.965686 7.141951 8.914322 5.832703 6.112564 7.251958 4.993322 6.598264 7.500455 2.789999 6.831346 8.421129 2.380856 2.381938 8.015735 1.383598 1.383048 0.000000 6.192966 3.428214 6.815742 4.079927 2.461892 2.089967 3.928085 6.070751 1.090105 3.332066 2.162891 3.821316 2.553204 2.767770 4.175029 4.780195 4.941991 5.168896 3.880994 5.984106 5.775870 4.654476 5.531766 0.000000 4.935737 4.045659 6.626993 3.387871 3.704148 2.072611 4.424457 6.614153 1.090999 2.541808 2.148433 2.664869 3.247846 2.714505 3.575560 4.992130 5.611016 4.277698 3.856091 6.294888 5.052998 4.708137 5.220627 1.743308 0.000000 5.068331 5.086397 8.462171 3.339410 4.135204 2.083798 3.679546 5.465201 2.654971 1.094530 2.982431 2.104409 3.168133 4.205653 4.344210 4.039480 4.701000 5.103988 5.118034 5.120601 6.316293 6.334022 6.831983 3.694708 2.642599 0.000000 5.102801 4.383829 8.443835 2.736553 3.822569 2.097904 2.467597 4.013610 3.387702 1.086370 4.092847 2.152112 2.630315 5.488999 4.006861 2.434512 3.517594 5.015632 4.706156 3.462924 6.309911 6.065880 6.736845 4.164111 3.603060 1.737658 0.000000 7.775139 5.504303 9.264999 5.623794 2.697998 2.772871 4.192156 5.985604 2.153252 3.760278 1.091356 4.896830 2.958578 2.151327 6.163045 5.390874 4.729476 7.150045 6.158719 6.321541 7.970503 7.093752 7.925239 2.502132 3.050909 3.560146 4.362992 0.000000 6.798628 5.892595 9.140323 5.111971 3.842753 2.723075 4.609415 6.478322 2.155412 3.030326 1.093609 4.024719 3.537160 2.149434 5.756918 5.525529 5.371680 6.524413 6.133600 6.557996 7.463203 7.130276 7.716123 3.063202 2.514002 2.393792 3.769517 1.754002 0.000000 2.918137 4.874347 7.280684 2.068695 5.581618 3.396836 4.608190 6.220574 4.068895 2.118778 4.967364 1.090179 4.458679 5.950765 3.048920 4.238899 5.821656 3.413936 4.290149 5.358091 4.766062 5.438035 5.612225 4.860968 3.577961 2.391770 2.415329 5.675694 4.584104 0.000000 3.010970 4.197765 6.218299 2.080536 4.950601 2.796424 4.713124 6.712443 2.871517 2.162351 3.924047 1.091437 4.058695 4.631479 2.457994 4.710540 6.028819 2.847890 3.456685 6.015939 3.971805 4.440705 4.627171 3.547892 2.083050 2.426352 3.058517 4.789445 3.815855 1.758197 0.000000 8.415970 7.172866 9.688106 7.009476 5.027180 4.651366 6.549522 8.433138 3.466622 5.323457 2.166663 6.062579 5.251268 1.090249 7.294142 7.621661 7.197378 7.927137 7.381597 8.664653 8.542433 8.046019 8.579707 3.765769 3.726130 4.805345 6.161715 2.487025 2.493005 6.732782 5.537603 0.000000 7.860087 5.949615 8.294416 6.327596 4.289890 4.157621 6.082479 8.100797 2.773668 5.133752 2.172091 5.683739 4.670576 1.091580 6.364393 7.115205 6.854105 7.048097 6.181018 8.240281 7.486932 6.680642 7.298072 2.582108 3.059253 4.961079 6.046936 2.520006 3.067775 6.554121 5.107438 1.759020 0.000000 6.904535 6.324806 8.174494 5.886347 5.094400 4.129798 6.380730 8.472805 2.784458 4.627730 2.173100 4.957642 5.061964 1.091708 5.984859 7.222091 7.313573 6.425643 6.171705 8.425981 6.960137 6.737606 7.088549 3.142865 2.535974 4.200818 5.634068 3.068867 2.509389 5.638030 4.215495 1.759514 1.762284 0.000000 5.183253 3.082066 7.606947 2.389821 3.972458 3.060264 2.168157 3.295965 4.405751 2.843656 5.549633 3.079660 2.927658 6.873664 3.421258 1.074385 3.230828 4.651482 3.729323 2.216244 5.793976 5.070433 5.949578 4.694311 4.663803 3.873701 2.322763 5.678751 5.603673 3.519519 4.035363 7.709023 7.120038 7.066227 0.000000 8.863947 5.297491 10.552033 5.949872 2.636674 3.896837 2.143497 2.119330 4.874400 4.611968 5.072943 5.918101 2.698490 6.445372 6.850552 3.230626 1.078532 8.196147 6.697518 3.178422 9.207150 7.887204 9.051923 4.991924 5.836516 5.071729 4.185502 4.374381 5.270083 6.526415 6.567513 6.850255 6.588723 7.214937 4.217566 0.000000 7.563650 5.236936 9.965644 5.045359 5.386956 5.253509 3.231073 2.146379 6.685390 5.073313 7.545626 5.615003 4.611344 8.998841 6.043776 2.187573 3.152009 7.201217 6.210756 1.078815 8.303570 7.443795 8.394599 6.941990 7.157560 5.891676 4.170254 7.371994 7.515358 5.793493 6.643200 9.682077 9.253583 9.371251 2.718614 4.166225 0.000000 2.815445 5.569958 2.845814 4.545615 8.361849 6.793278 8.179517 9.950726 6.679032 6.507196 7.970315 5.097226 7.696328 8.174640 3.408188 7.732020 9.523274 2.143758 3.849848 8.927006 1.081029 3.393305 2.150321 6.688107 5.823181 7.029032 7.130185 8.818108 8.184064 5.340806 4.630173 9.191162 8.204214 7.533768 6.734143 10.222624 9.211934 0.000000 5.569490 2.808798 2.844935 4.515202 5.989970 5.605206 6.380683 8.034575 5.512716 6.197661 6.946993 5.518662 5.830241 7.273738 3.406065 6.252679 7.495568 3.847583 2.142756 7.332371 3.393545 1.081071 2.149942 4.885130 5.278555 7.054204 6.741544 7.360724 7.632457 6.380293 5.331340 8.349298 6.847305 7.157820 5.601501 8.020918 7.798176 4.290485 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7401,-.3481,2.902;-.0562,-.9588,-1.7295;-5.3155,.0311,-1.7795;-.324,-.7509,1.1879;3.0862,.8161,-1.6497;1.8882,.9504,.2581;3.2223,-.9501,-.2475;4.7198,-2.5702,-.2663;1.3864,2.2587,-.1543;1.6544,.5836,1.6419;2.3663,3.3973,.1048;.1984,.3222,1.9782;2.7194,.3332,-.5972;1.7565,4.7413,-.2618;-1.4774,-.5544,.5268;2.6124,-2.0567,.3081;4.4881,-1.3351,-.5873;-2.6924,-.3343,1.1788;-1.5063,-.6214,-.8666;3.5537,-3.0344,.2848;-3.8754,-.1454,.4852;-2.6776,-.4526,-1.5852;-3.8504,-.1999,-.8971;1.1135,2.2214,-1.209;.4608,2.4472,.3917;1.9757,1.4053,2.2898;2.2673,-.2681,1.9232;3.2787,3.2357,-.4718;2.6558,3.4027,1.1593;.147,.0552,3.0339;-.4017,1.2233,1.8399;2.4627,5.5533,-.0868;1.4716,4.7764,-1.3149;.8631,4.9503,.3298;1.5869,-2.0724,.6283;5.1887,-.6572,-1.0487;3.4506,-4.0516,.6289;-4.7991,.0287,1.0191;-2.6664,-.5096,-2.6647; 0.2873070 0.1230374 0.1172512 -101.57178 -101.56776 -101.56690 -19.16819 -19.10925 -14.38440 -14.36147 -14.30566 -10.32197 -10.26546 -10.25671 -10.25520 -10.25351 -10.23542 -10.23022 -10.21627 -10.20444 -10.20363 -10.20262 -10.20216 -10.18834 -10.16335 -10.15353 -9.48716 -9.48299 -9.48259 -7.25175 -7.24753 -7.24720 -7.24198 -7.24144 -7.23781 -7.23740 -7.23740 -7.23675 -1.09634 -1.08953 -1.02784 -0.96502 -0.93356 -0.89993 -0.89657 -0.89407 -0.83074 -0.79730 -0.78376 -0.76120 -0.75696 -0.74172 -0.70924 -0.67267 -0.64347 -0.63458 -0.61607 -0.61165 -0.59874 -0.57627 -0.56164 -0.55014 -0.53724 -0.51024 -0.50057 -0.48882 -0.48615 -0.47474 -0.47249 -0.45941 -0.45815 -0.45638 -0.44300 -0.44006 -0.43423 -0.42522 -0.42261 -0.41956 -0.40798 -0.40510 -0.40233 -0.38449 -0.38209 -0.37910 -0.36949 -0.35718 -0.35102 -0.33860 -0.33662 -0.33224 -0.32503 -0.32167 -0.31469 -0.30897 -0.29351 -0.28845 -0.26625 -0.26316 -0.25151 -0.24466 -0.04452 -0.03555 -0.02347 -0.01821 0.00116 0.00927 0.01311 0.01542 0.01808 0.02854 0.02989 0.03220 0.03465 0.03594 0.03996 0.04272 0.04602 0.05156 0.05281 0.05957 0.06124 0.06637 0.06742 0.06929 0.07471 0.07755 0.08041 0.08090 0.08459 0.08704 0.09158 0.09515 0.09678 0.10155 0.10622 0.11052 0.11453 0.11565 0.11995 0.12160 0.12301 0.12686 0.13299 0.13427 0.13534 0.14207 0.14314 0.14501 0.15096 0.15222 0.15405 0.15880 0.16002 0.16363 0.16676 0.16913 0.17240 0.17426 0.17660 0.18156 0.18415 0.18654 0.19162 0.19217 0.19805 0.20049 0.20426 0.20554 0.20801 0.21134 0.21185 0.21523 0.21753 0.21922 0.22026 0.22517 0.22819 0.23051 0.23176 0.23490 0.23774 0.24123 0.24281 0.24517 0.24760 0.25186 0.25319 0.25604 0.25896 0.26149 0.26634 0.26805 0.27064 0.27321 0.27591 0.27700 0.28167 0.28243 0.28544 0.28778 0.29201 0.29523 0.30081 0.30187 0.30818 0.31080 0.31582 0.31808 0.32506 0.32845 0.33120 0.33565 0.33927 0.34291 0.35167 0.35733 0.36165 0.36591 0.37223 0.37530 0.37799 0.38472 0.38831 0.39997 0.40268 0.41828 0.42152 0.42626 0.42899 0.43155 0.43873 0.44649 0.45378 0.45760 0.46406 0.47074 0.47718 0.47757 0.48281 0.48955 0.49104 0.50207 0.50378 0.51587 0.52168 0.52606 0.52891 0.53371 0.53829 0.54511 0.55573 0.56261 0.56566 0.57343 0.58933 0.59103 0.59474 0.59722 0.60513 0.60642 0.61002 0.61959 0.62270 0.63116 0.63510 0.63622 0.64654 0.65101 0.65930 0.66355 0.66601 0.67123 0.67564 0.67781 0.68065 0.68772 0.69106 0.69674 0.69907 0.70560 0.70583 0.70939 0.71800 0.72527 0.72745 0.73427 0.74225 0.74786 0.75927 0.76400 0.77150 0.77739 0.78533 0.79098 0.79516 0.80578 0.81126 0.82544 0.82701 0.83485 0.83977 0.84219 0.84789 0.85336 0.85775 0.86396 0.86966 0.87310 0.87479 0.89075 0.90195 0.90741 0.91327 0.91462 0.91671 0.92401 0.93401 0.93824 0.94473 0.94624 0.95121 0.95250 0.96160 0.96584 0.97096 0.98101 0.98647 0.99809 1.00160 1.00916 1.01364 1.02337 1.02869 1.04144 1.04916 1.05245 1.06242 1.06670 1.08974 1.09419 1.10123 1.12296 1.12974 1.14283 1.15095 1.15596 1.18341 1.19015 1.19637 1.20029 1.20386 1.21655 1.22648 1.23378 1.24251 1.24824 1.26399 1.27533 1.27854 1.28916 1.30276 1.30788 1.31349 1.32414 1.32850 1.33404 1.34416 1.36161 1.37595 1.38090 1.40323 1.42084 1.43190 1.43992 1.46389 1.46979 1.47546 1.49481 1.50034 1.51149 1.53584 1.54792 1.55325 1.56128 1.57053 1.57552 1.58550 1.59024 1.60309 1.60701 1.61057 1.61653 1.61898 1.62475 1.63586 1.63856 1.64686 1.65201 1.66469 1.66942 1.68154 1.69113 1.69506 1.71266 1.71758 1.72585 1.73921 1.74370 1.75100 1.75412 1.76867 1.77505 1.78780 1.79289 1.80629 1.80853 1.82313 1.83013 1.84006 1.84875 1.85974 1.86777 1.87499 1.88054 1.89525 1.89955 1.91037 1.91685 1.93632 1.95256 1.95755 1.95938 1.97300 1.98173 2.00041 2.02652 2.04097 2.05158 2.07019 2.07918 2.08993 2.09889 2.10670 2.11802 2.14241 2.15076 2.16694 2.17186 2.17915 2.19426 2.21373 2.22897 2.24098 2.24996 2.25741 2.26500 2.26970 2.28672 2.28836 2.30054 2.30533 2.33128 2.34753 2.35157 2.35871 2.37533 2.38136 2.39130 2.41950 2.43202 2.44760 2.45404 2.46138 2.47193 2.49744 2.50009 2.51644 2.52552 2.53430 2.54200 2.55606 2.55992 2.57150 2.57386 2.58224 2.58842 2.59673 2.60094 2.60746 2.61739 2.62977 2.64289 2.64802 2.66314 2.66993 2.67474 2.68538 2.69604 2.70035 2.70422 2.71271 2.72902 2.74481 2.75623 2.76068 2.76816 2.78323 2.79152 2.79254 2.80831 2.81628 2.82561 2.83008 2.84083 2.85822 2.87230 2.88374 2.88941 2.90691 2.91137 2.92974 2.93734 2.94522 2.95158 2.96643 3.00075 3.00586 3.01251 3.03838 3.05463 3.06710 3.07837 3.10953 3.11877 3.14730 3.15721 3.16751 3.19856 3.22641 3.24540 3.26322 3.28133 3.33922 3.35741 3.37042 3.39271 3.39850 3.44889 3.45353 3.45814 3.56654 3.60552 3.61110 3.62568 3.65848 3.68030 3.72679 3.73435 3.78331 3.80047 3.80712 3.82547 3.83067 3.83994 3.85303 3.86504 3.89469 3.93539 3.95858 3.97695 4.01444 4.04194 4.08024 4.09032 4.12704 4.17310 4.21575 4.28404 4.32403 4.50887 4.76830 4.82431 4.84140 4.90395 5.14939 5.18916 5.20622 5.26500 5.31994 5.44084 5.81447 5.81748 9.77634 9.81954 9.88983 23.44246 23.81157 23.86687 23.87270 23.88757 23.89393 23.92301 23.93317 23.96905 23.96965 23.99586 24.01088 24.06732 24.13734 24.20884 25.82712 25.87821 26.05924 26.11617 26.27838 26.47845 26.61266 26.68926 26.88685 35.52126 35.59883 35.69833 49.97319 50.05200 215.76717 215.81822 215.90017 1-A. -5.1411 5.0057 5.7013 9.1647 -188.2999 -159.8148 -156.5915 16.5458 12.2644 3.5306 -20.0645 8.4206 11.6439 16.5458 12.2644 3.5306 -162.4988 30.4919 22.6027 -38.3345 98.6036 48.5752 -16.2724 4.3392 17.6936 -1.9319 -9294.2035 -2908.2971 -1945.6258 567.0234 -25.9508 167.7633 -39.0664 70.1391 21.7458 -2199.5599 -1798.2502 -838.8865 -4.3737 53.3797 4.8891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5269,.3817,2.5257;.5504,-.8939,-2.3727;5.9023,-1.0111,-1.4864;.4149,-.0372,.4729;-3.9285,1.2201,-.7417;-2.4832,-.2556,.2164;-2.6328,2.0033,.971;-2.8812,3.8348,2.2036;-2.9101,-1.2969,-.7387;-1.7123,-.7115,1.3809;-4.2154,-1.9872,-.3343;-.3001,-1.1577,1.0461;-3.0582,.957,.0825;-4.6035,-3.0729,-1.339;1.6743,-.304,.0342;-1.3525,2.4211,1.3208;-3.5088,2.9091,1.5208;2.7854,-.1323,.8695;1.9138,-.6941,-1.2897;-1.5323,3.5436,2.0752;4.0836,-.3443,.4209;3.1991,-.9146,-1.7707;4.267,-.7367,-.8995;-3.0134,-.8332,-1.7202;-2.1045,-2.0286,-.8102;-2.2281,-1.5713,1.8197;-1.6895,.0674,2.1383;-5.0076,-1.2363,-.2673;-4.1008,-2.4262,.6627;.1953,-1.4807,1.9665;-.293,-1.989,.337;-5.5368,-3.5624,-1.0468;-4.7469,-2.6513,-2.3393;-3.8294,-3.8446,-1.4093;-.4737,1.8956,.9913;-4.5747,2.8169,1.385;-.7729,4.1631,2.5273;4.9256,-.2033,1.0847;3.3579,-1.2126,-2.7981; 0.000000 5.433990 0.000000 5.424882 5.426128 0.000000 2.974877 2.974872 5.907501 0.000000 7.283603 5.214308 10.108257 4.681994 0.000000 5.553386 4.038994 8.589928 2.917630 2.276954 0.000000 5.627528 5.450425 9.379395 3.701399 2.286031 2.386381 0.000000 6.424588 7.421516 10.688673 5.371406 4.075376 4.564985 2.221530 0.000000 6.560120 3.848016 8.848699 3.756423 2.715194 1.476077 3.727189 5.915472 0.000000 4.525097 4.386628 8.142053 2.409191 3.626015 1.469065 2.895821 4.765752 2.504036 0.000000 7.697397 5.297452 10.229775 5.088616 3.245765 2.510421 4.487009 6.489782 1.530969 3.291628 0.000000 3.542704 3.532941 6.701151 1.447543 4.692011 2.503579 3.929227 5.738148 3.164986 1.518316 4.233571 0.000000 6.123200 4.740878 9.307287 3.633655 1.227163 1.348755 1.437082 3.579371 2.403481 2.506266 3.190856 3.606595 0.000000 8.815494 5.690243 10.707246 6.138662 4.386577 3.853848 5.915115 7.951944 2.526282 4.618787 1.529324 5.279795 4.544151 0.000000 2.721103 2.721151 4.548457 1.359990 5.857948 4.161743 4.975127 6.525922 4.753946 3.667215 6.136570 2.377208 4.897833 6.997388 0.000000 4.545455 5.315319 8.502512 3.144230 3.511714 3.108567 1.391372 2.261543 4.526769 3.153824 5.510811 3.740423 2.566368 6.915788 4.271170 0.000000 6.620234 6.789664 10.629213 5.017411 2.854488 3.573345 1.374808 1.310385 4.811907 4.044228 5.283415 5.201857 2.466225 6.720217 6.276788 2.219849 0.000000 1.753193 4.010973 4.004711 2.405319 7.035701 5.310361 5.824743 7.044664 6.031733 4.563581 7.341756 3.256254 5.996135 8.253555 1.400659 4.883216 7.020758 0.000000 4.011302 1.752616 4.005965 2.405173 6.172188 4.668391 5.749613 7.463610 4.892513 4.503416 6.336532 3.251552 5.415680 6.938005 1.400861 5.214211 7.091289 2.395395 0.000000 5.165105 6.619194 9.418289 4.379674 4.367571 4.335165 2.191493 1.385855 5.766056 4.315170 6.602638 4.967834 3.604101 8.054048 5.408507 1.364361 2.148598 5.797291 6.415349 0.000000 2.716630 4.537655 2.718489 3.681851 8.245726 6.570550 7.136057 8.315678 7.152890 5.886285 8.493672 4.502141 7.267251 9.274050 2.440469 6.165105 8.332987 1.389767 2.785119 7.027883 0.000000 4.537752 2.716369 2.719847 3.681754 7.511187 6.055691 7.074060 8.678810 6.207543 5.839149 7.628146 4.498722 6.789057 8.107109 2.440452 6.434430 8.393515 2.784647 1.389995 7.553389 2.431249 0.000000 4.001272 4.001076 1.758975 4.148631 8.427305 6.858691 7.655930 9.034588 7.200728 6.399415 8.592687 4.982099 7.582311 9.183509 2.789483 6.817650 8.922598 2.385344 2.385762 7.797575 1.389642 1.389658 0.000000 7.085051 3.623511 8.920544 4.146850 2.451646 2.089248 3.928529 6.099477 1.090378 3.365135 2.167307 3.888381 2.540981 2.773095 5.033105 4.753583 4.975349 6.389354 4.947864 5.979550 7.429010 6.213225 7.327129 0.000000 6.195708 3.282890 8.099473 3.458200 3.726294 2.083396 4.439374 6.638163 1.090618 2.586315 2.164277 2.731296 3.258884 2.759610 4.238667 4.990617 5.637904 5.507120 4.261122 6.300956 6.530264 5.503786 6.501746 1.755899 0.000000 5.188678 5.074965 8.794737 3.339583 4.152575 2.089646 3.696203 5.458912 2.661969 1.094432 2.960111 2.118132 3.177950 4.227916 4.474655 4.117624 4.669368 5.301761 5.252910 5.168301 6.580197 6.540403 7.090599 3.700301 2.672187 0.000000 4.245818 5.127401 8.481547 2.685702 3.825694 2.104254 2.449478 3.951907 3.410048 1.086703 4.088445 2.150331 2.625048 5.517681 3.984961 2.514301 3.430160 4.655561 5.031356 3.480296 6.037137 6.335849 6.734555 4.177471 3.641231 1.754108 0.000000 8.196802 5.953247 10.980134 5.602638 2.724590 2.751064 4.203414 6.028549 2.150684 3.721692 1.093597 4.887907 2.955230 2.164497 6.753355 5.409122 4.756885 7.952506 7.017458 6.357091 9.160725 8.349484 9.309541 2.500052 3.057859 3.491928 4.300733 0.000000 7.435185 5.761573 10.328817 5.112296 3.911209 2.743617 4.676677 6.562200 2.158067 3.026728 1.095408 4.025125 3.587510 2.162858 6.184743 5.610983 5.436181 7.261228 6.556514 6.650654 8.448516 7.841931 8.678463 3.065692 2.512554 2.361521 3.769626 1.761543 0.000000 3.036025 4.393156 6.686818 2.088745 5.624402 3.426058 4.596420 6.146127 4.122579 2.138537 5.000454 1.094025 4.480739 6.040728 2.702965 4.246949 5.760947 3.119363 3.765021 5.314097 4.335792 4.828120 5.034538 4.930168 3.646797 2.429486 2.445073 5.667422 4.588094 0.000000 4.285104 3.041937 6.531671 2.080684 4.967795 2.795775 4.670733 6.640793 2.913026 2.176267 3.979470 1.092735 4.048543 4.750231 2.607922 4.641127 5.977838 3.634223 3.031989 5.930229 4.676136 4.218011 4.887800 3.601213 2.144570 2.473372 3.069820 4.812449 3.846704 1.775434 0.000000 9.661333 6.777323 11.728406 7.082309 5.054827 4.674889 6.594094 8.505039 3.482326 5.352358 2.175957 6.130710 5.276721 1.093611 7.986571 7.675666 7.251539 9.203094 7.987284 8.733705 10.249951 9.156989 10.203938 3.777473 3.766859 4.809258 6.174281 2.509615 2.505054 6.802232 5.646952 0.000000 9.261523 5.581285 10.808523 6.433250 4.267287 4.170787 6.090481 8.135665 2.787502 5.177998 2.177988 5.785005 4.662331 1.094934 7.237094 7.116753 6.881255 8.566115 7.021180 8.258270 9.535139 8.153443 9.326820 2.587289 3.115870 4.980828 6.065328 2.522602 3.079027 6.658544 5.238242 1.767620 0.000000 8.587680 5.368161 10.136127 6.004445 5.109468 4.163665 6.426258 8.539684 2.790271 4.699321 2.180511 5.069977 5.086885 1.095334 6.701527 7.269677 7.368925 7.920248 6.551639 8.485558 8.844033 7.623339 8.687383 3.135488 2.575336 4.261333 5.698128 3.081523 2.525658 5.760440 4.358806 1.768144 1.769410 0.000000 3.694622 4.488510 7.432442 2.189563 3.923651 3.044067 2.161834 3.320543 4.372784 2.912579 5.552824 3.058715 2.895916 6.868174 3.219932 1.075662 3.243361 3.840434 4.196374 2.238650 5.109936 5.386608 5.742671 4.609581 4.615608 3.972848 2.477099 5.652363 5.651754 3.577425 3.943515 7.718684 7.073032 7.069221 0.000000 7.593705 7.359153 11.518077 5.820152 2.736896 3.896215 2.145781 2.138762 4.919824 4.543470 5.115143 5.846699 2.730456 6.489309 7.114362 3.247034 1.078450 7.945712 7.847384 3.203201 9.267601 9.182314 9.799108 5.040144 5.865092 4.995146 4.056016 4.398409 5.313791 6.446675 6.521389 6.894506 6.618291 7.262214 4.221601 0.000000 5.018798 7.164854 9.350961 4.824350 5.413487 5.271701 3.247420 2.158078 6.711688 5.094999 7.606997 5.543308 4.634497 9.054411 5.670901 2.196856 3.173458 5.818945 6.736508 1.079306 6.952646 7.748122 7.819956 6.929935 7.158834 5.958319 4.215000 7.409212 7.613887 5.753616 6.548042 9.754590 9.268956 9.432037 2.755092 4.191753 0.000000 2.858676 5.618973 2.866492 4.554950 9.151790 7.459624 7.874652 8.860186 8.119001 6.663846 9.420864 5.312247 8.129622 10.242642 3.418231 6.808625 9.000857 2.152096 3.866467 7.531580 1.081357 3.411731 2.157552 8.443368 7.506214 7.320247 6.703883 10.077816 9.305646 4.978439 5.566028 11.193165 10.548602 9.804490 5.793626 9.973281 7.322513 0.000000 5.619135 2.857350 2.869786 4.554309 7.952166 6.642341 7.774065 9.456138 6.598125 6.589476 8.001515 5.306788 7.360083 8.304968 3.417902 7.235806 9.099041 3.866065 2.151604 8.383615 3.412168 1.081432 2.158207 6.472900 5.869816 7.256407 7.175081 8.739924 8.311566 5.725003 4.874453 9.364975 8.244235 7.778975 6.221031 9.831620 8.621004 4.307245 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0457,-2.3796,1.5747;-.9754,2.1222,-1.2742;-6.1074,.5062,-.5711;-.3236,-.3064,.3154;3.9675,.4661,-1.3907;2.4385,.6331,.2882;3.0581,-1.4847,-.6205;3.7672,-3.5731,-.8872;2.5568,2.104,.2523;1.7645,.0588,1.4604;3.7721,2.6299,1.0206;.2662,.3033,1.4883;3.183,-.0532,-.6028;3.8386,4.1571,.976;-1.6566,-.0951,.1486;1.9225,-2.2883,-.6403;4.137,-2.3196,-.7914;-2.6032,-.993,.6581;-2.131,.9913,-.598;2.3839,-3.5618,-.8043;-3.9665,-.8238,.4477;-3.4874,1.1902,-.8273;-4.3859,.2738,-.2943;2.604,2.4137,-.7921;1.6392,2.5185,.6712;2.1848,.5203,2.3593;1.9715,-1.0063,1.522;4.6793,2.2011,.5857;3.7201,2.2896,2.0605;-.149,-.1541,2.3913;.0277,1.3696,1.4972;4.7086,4.5282,1.525;3.9156,4.5185,-.0547;2.9452,4.6072,1.4223;.933,-1.8757,-.5521;5.1453,-1.9388,-.825;1.8041,-4.4694,-.8748;-4.6779,-1.5319,.8499;-3.8282,2.0354,-1.4094; 0.2909691 0.1171998 0.0947314 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= 635 635 635 635 635 MxSgAt= 39 MxSgA2= 39. 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= 626 RedAO= T EigKep= 1.33D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.34D-07 NBFU= 624 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= 633 631 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 -2.02265392e+00 1.96938707e+00 2.24306187e+00 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 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002118092 -0.005753340 0.013838570 -0.009292121 0.009872655 -0.004688046 0.010511933 -0.004096441 -0.010524616 -0.003668898 0.010919278 0.005351530 -0.009135005 0.001215008 -0.018141355 0.000119020 0.000156604 -0.000421892 0.000730337 -0.002600478 -0.000396272 -0.006229305 0.013507417 0.004927600 0.003271252 -0.006455795 -0.004413618 -0.000677303 -0.000080692 0.008886141 -0.003012148 -0.000020907 0.000878146 -0.005718655 -0.008152918 0.005266943 0.004287284 -0.003639811 0.008811153 -0.000754323 -0.002586647 -0.001653767 0.003165314 -0.003050604 -0.003674178 0.011058104 -0.001505105 0.003835502 -0.014075322 -0.003068356 -0.007104267 0.001174317 0.001542489 -0.005985112 0.005149944 -0.002557966 -0.000134252 0.009295273 0.005789739 0.007043498 0.003519375 -0.003476948 0.000620243 -0.000284253 0.001367205 -0.004822179 -0.004999493 0.002104439 0.005504075 -0.000894939 0.001776393 -0.000372444 0.000256482 0.000173975 0.000606475 -0.001211537 -0.001406376 -0.000661864 0.000549862 0.000780262 -0.001066748 -0.000246577 0.001951953 -0.000413121 0.000649488 0.000243198 0.001703998 0.001432500 0.000720570 0.001367444 0.001300197 0.000814423 -0.001284673 -0.002183484 -0.000979922 0.000191415 0.000539403 0.000865100 -0.002181260 0.001887648 -0.001442457 0.000804842 -0.000221807 -0.001951916 -0.001188933 0.000729094 -0.001305423 -0.000641625 0.000400559 0.000460811 0.000211286 0.000437223 -0.000301730 0.000264027 0.000022471 0.000172313 -0.000342664 0.018141355 0.004842761 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.91371051591 -2276.91372069582 -0.000010179918 -2276.91372069070 0.000000005128 -2276.91372084750 -0.000000156803 -2276.91372085559 -0.000000008092 -2276.91372085700 -0.000000001409 -2276.91372085709 -0.000000000088 -2276.91372085713 -0.000000000041 -2276.91372085709 0.000000000043 -2276.91372085710 -0.000000000019 -2276.91372086 10 2.269883300405e+03 -1.012616521001e+04 3.199727816704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT347436.900S 2021-12-10T09:59:10.000 Mulliken charges: 1 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 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.326916 0.403946 0.352430 -0.016279 -0.372443 0.274210 0.096561 -0.239563 -0.531860 -0.886129 0.005626 0.129990 -0.096725 -0.659895 -0.806633 0.156918 0.113466 -0.018341 0.124219 -0.627833 -0.509874 -0.900994 0.742301 0.196285 0.169339 0.212144 0.230609 0.159036 0.146997 0.213517 0.196138 0.152715 0.148806 0.144931 0.227330 0.175896 0.162223 0.201757 0.202260 -0.00000 -101.57205 -101.57129 -101.56915 -19.16584 -19.11139 -14.38426 -14.36472 -14.30836 -10.32523 -10.26801 -10.26243 -10.26231 -10.26065 -10.23765 -10.23296 -10.22060 -10.20975 -10.20971 -10.20395 -10.20330 -10.19075 -10.16535 -10.15558 -9.48665 -9.48594 -9.48366 -7.25140 -7.25069 -7.24833 -7.24149 -7.24094 -7.24078 -7.24020 -7.23848 -7.23811 -1.08765 -1.08122 -1.01968 -0.95968 -0.92907 -0.89301 -0.88958 -0.88744 -0.82953 -0.79545 -0.78116 -0.76007 -0.75747 -0.74096 -0.70623 -0.66697 -0.63903 -0.63670 -0.61669 -0.60835 -0.59773 -0.57302 -0.56030 -0.54773 -0.53459 -0.50720 -0.49647 -0.48468 -0.48304 -0.47555 -0.46560 -0.45968 -0.45841 -0.45517 -0.44134 -0.43828 -0.43321 -0.42242 -0.42041 -0.41926 -0.40889 -0.40083 -0.39639 -0.38359 -0.38221 -0.37970 -0.37026 -0.36234 -0.35126 -0.33763 -0.33620 -0.33318 -0.32644 -0.32194 -0.31127 -0.30553 -0.29317 -0.28689 -0.26988 -0.26631 -0.25843 -0.24430 -0.04722 -0.04107 -0.02951 -0.02347 0.00072 0.00729 0.00918 0.01266 0.01715 0.02321 0.02680 0.02852 0.03387 0.03634 0.03955 0.04053 0.04233 0.05154 0.05226 0.05449 0.05819 0.06125 0.06553 0.07250 0.07504 0.07648 0.07796 0.08043 0.08182 0.08627 0.08949 0.09082 0.09478 0.10048 0.10233 0.10435 0.10842 0.11235 0.11604 0.11957 0.12092 0.12517 0.12766 0.12922 0.13495 0.13532 0.13815 0.14262 0.14371 0.14680 0.14853 0.15362 0.15728 0.15951 0.16151 0.16647 0.16797 0.17087 0.17563 0.17649 0.18035 0.18160 0.18881 0.19450 0.19802 0.19854 0.20012 0.20234 0.20543 0.20811 0.21059 0.21429 0.21474 0.21829 0.21931 0.22430 0.22629 0.22728 0.23054 0.23307 0.23486 0.23631 0.23972 0.24159 0.24292 0.24719 0.24888 0.25091 0.25415 0.25840 0.25951 0.26466 0.26840 0.26957 0.27136 0.27791 0.27881 0.27974 0.28374 0.28595 0.28817 0.29104 0.29550 0.30125 0.30305 0.30499 0.31090 0.31327 0.31935 0.32403 0.32932 0.33202 0.33591 0.33922 0.34735 0.34810 0.35538 0.35787 0.36161 0.37029 0.37794 0.37926 0.38739 0.39338 0.39798 0.40649 0.41349 0.42077 0.43160 0.43546 0.43666 0.44640 0.44840 0.45547 0.45729 0.46214 0.46325 0.47102 0.47334 0.48240 0.48370 0.49094 0.49677 0.50063 0.51031 0.51771 0.52531 0.53007 0.53478 0.54117 0.54496 0.55151 0.55437 0.56158 0.57889 0.58649 0.59036 0.59496 0.59636 0.60601 0.61163 0.61245 0.62121 0.62364 0.62737 0.63687 0.63911 0.64345 0.65127 0.65375 0.65678 0.66407 0.67150 0.67409 0.67745 0.67990 0.68281 0.68737 0.69123 0.70319 0.70462 0.71445 0.71821 0.72213 0.72855 0.73328 0.74011 0.74295 0.75116 0.75785 0.76787 0.77706 0.77900 0.78934 0.79650 0.80523 0.81516 0.82075 0.82780 0.83280 0.83328 0.83829 0.84420 0.84806 0.85514 0.85744 0.86579 0.86970 0.87073 0.87391 0.88404 0.88938 0.89791 0.90576 0.90912 0.91491 0.92053 0.92402 0.93401 0.93747 0.94219 0.95207 0.95351 0.96417 0.96645 0.97356 0.97511 0.98810 0.99382 0.99608 1.00282 1.01111 1.01895 1.02166 1.03675 1.04207 1.05203 1.06875 1.07901 1.08217 1.10477 1.11536 1.11935 1.14154 1.14558 1.16215 1.17062 1.17651 1.18910 1.19253 1.20522 1.20933 1.22231 1.22769 1.23205 1.24722 1.25095 1.26438 1.27192 1.28532 1.29227 1.30492 1.30629 1.30824 1.32303 1.32517 1.33622 1.35423 1.36329 1.36589 1.38408 1.40589 1.42382 1.42923 1.45031 1.46214 1.47532 1.47836 1.50184 1.50826 1.53639 1.54540 1.54878 1.55306 1.55682 1.56649 1.57320 1.57685 1.58717 1.59338 1.59889 1.60267 1.60454 1.61669 1.62022 1.63274 1.64669 1.64783 1.65968 1.66967 1.67422 1.68038 1.68588 1.70286 1.70952 1.71812 1.72079 1.73831 1.74022 1.75006 1.75666 1.77153 1.77720 1.78422 1.79913 1.80498 1.81204 1.81762 1.82309 1.84011 1.84973 1.86689 1.87222 1.87930 1.88099 1.88511 1.90032 1.90329 1.91453 1.93980 1.94348 1.95209 1.95715 1.96108 1.97730 2.01689 2.02852 2.04614 2.05412 2.06463 2.07038 2.08504 2.09293 2.10901 2.12658 2.14313 2.15652 2.15785 2.17249 2.18863 2.20017 2.21224 2.22490 2.24321 2.24851 2.25738 2.26730 2.28129 2.28625 2.28885 2.29455 2.30975 2.32785 2.33624 2.35356 2.35626 2.37545 2.38611 2.40491 2.42544 2.43782 2.44351 2.45382 2.46175 2.48058 2.49081 2.50862 2.51817 2.52131 2.53452 2.54850 2.55507 2.55843 2.56600 2.57164 2.57544 2.58093 2.58543 2.58987 2.60451 2.62146 2.62506 2.63757 2.63996 2.65146 2.66381 2.67701 2.67953 2.68466 2.69699 2.69971 2.70985 2.72344 2.73785 2.75061 2.76750 2.77384 2.77983 2.78299 2.78673 2.79638 2.80874 2.82065 2.83832 2.84183 2.84574 2.86403 2.87870 2.88556 2.89663 2.91042 2.92336 2.94033 2.94346 2.94963 2.97250 2.97790 2.99277 3.01323 3.02745 3.04658 3.06347 3.08329 3.11100 3.12620 3.13648 3.16133 3.17302 3.17915 3.21867 3.23728 3.28827 3.32822 3.33761 3.34845 3.36835 3.37127 3.42565 3.42767 3.45766 3.53678 3.58403 3.59698 3.61037 3.62784 3.66085 3.70672 3.71783 3.76582 3.77780 3.79799 3.81509 3.82589 3.82800 3.83632 3.85641 3.88795 3.93202 3.94834 3.98026 4.00303 4.04488 4.04842 4.08371 4.11759 4.15718 4.22792 4.27669 4.30597 4.49628 4.74409 4.80800 4.81061 4.86660 5.10686 5.15640 5.20175 5.24349 5.29392 5.41634 5.77660 5.78788 9.76127 9.81075 9.84427 23.45257 23.78928 23.84488 23.86032 23.86588 23.87546 23.89503 23.91703 23.93756 23.95499 23.98418 23.99311 24.04346 24.11222 24.17999 25.81874 25.89365 25.91329 26.10960 26.27570 26.38646 26.57931 26.66414 26.74520 35.49624 35.57649 35.66754 49.97939 50.03230 215.75130 215.81012 215.84862 1-A. Mulliken charges: 1 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 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.392446 0.445889 0.365159 -0.010207 -0.410283 0.207393 -0.053368 -0.244273 -0.507078 -0.555788 -0.028430 -0.264712 0.186009 -0.645887 -1.254289 0.162241 0.048236 0.363170 -0.195352 -0.511859 -0.503100 -0.741351 0.766003 0.199810 0.179257 0.207743 0.230907 0.158551 0.146537 0.217322 0.196177 0.153409 0.150139 0.145253 0.247551 0.177702 0.165429 0.207422 0.206221 -0.00000 -1.95998694e+00 2.04838785e+00 2.55902834e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9818 5.2065 6.5044 9.7074 -181.3411 -169.2631 -157.9464 19.8424 18.3989 -1.2389 -11.8243 0.2537 11.5705 19.8424 18.3989 -1.2389 -85.8167 90.1428 26.1355 -85.5575 70.0783 73.1066 -19.4812 14.2083 17.9690 -2.1936 -10550.6139 -4091.7965 -1076.8782 361.2383 225.7741 433.8135 -108.9291 65.6099 -45.8388 -2635.4242 -1946.9092 -834.8511 -87.2260 102.4007 32.3569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2276.9137209 1.432E-9 6.881E-6 -2.0658968,-3.889904,5.9558008,20.213273,-0.0222374,-6.7265383 C01 [X(C15H16Cl3N3O2)] 1.4608282 -3.5104685 0.3586911 0.000001346 0.000003368 -0.000002828 -0.000006948 -0.000001934 -0.000006619 0.000000625 -0.000001057 -0.000004166 0.000022594 0.000014350 -0.000010301 -0.000006064 0.000006603 0.000005518 -0.000004018 -0.000001185 0.000015413 -0.000007412 0.000005741 -0.000002734 0.000000026 -0.000004917 0.000007406 0.000000282 -0.000000793 -0.000007624 0.000012592 0.000001420 -0.000012071 -0.000006377 -0.000001846 0.000001330 -0.000018435 -0.000013148 0.000012105 0.000013908 0.000001712 -0.000007913 -0.000001199 0.000000671 0.000005770 -0.000015194 0.000004338 0.000018357 0.000006058 -0.000002923 0.000006966 0.000005904 -0.000000670 -0.000005829 -0.000008671 -0.000001531 -0.000011439 0.000022766 -0.000007812 -0.000005031 -0.000004206 0.000003030 -0.000013807 0.000002838 0.000000147 -0.000007783 -0.000014987 -0.000001905 -0.000007503 0.000000006 -0.000000164 0.000006687 0.000000897 -0.000003496 0.000005676 -0.000000598 -0.000006506 0.000006380 0.000007049 -0.000000293 0.000006310 -0.000000076 0.000003385 0.000000802 -0.000000014 -0.000002131 0.000003591 0.000003271 -0.000000597 0.000003608 -0.000004377 0.000004391 0.000000853 -0.000000919 0.000004542 -0.000000730 -0.000000158 -0.000001627 0.000005772 -0.000001782 -0.000002116 0.000005002 -0.000001807 -0.000000879 0.000004253 0.000000500 -0.000000569 -0.000003482 0.000000528 0.000002889 -0.000000785 0.000001065 0.000001936 -0.000004109 0.000000960 -0.000000060 -0.000005049 0.000000027 -0.000000364 -0.000001998 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5269,.3817,2.5257;.5504,-.8939,-2.3727;5.9023,-1.0111,-1.4864;.4149,-.0372,.4729;-3.9285,1.2201,-.7417;-2.4832,-.2556,.2164;-2.6328,2.0033,.971;-2.8812,3.8348,2.2036;-2.9101,-1.2969,-.7387;-1.7123,-.7115,1.3809;-4.2154,-1.9872,-.3343;-.3001,-1.1577,1.0461;-3.0582,.957,.0825;-4.6035,-3.0729,-1.339;1.6743,-.304,.0342;-1.3525,2.4211,1.3208;-3.5088,2.9091,1.5208;2.7854,-.1323,.8695;1.9138,-.6941,-1.2897;-1.5323,3.5436,2.0752;4.0836,-.3443,.4209;3.1991,-.9146,-1.7707;4.267,-.7367,-.8995;-3.0134,-.8332,-1.7202;-2.1045,-2.0286,-.8102;-2.2281,-1.5713,1.8197;-1.6895,.0674,2.1383;-5.0076,-1.2363,-.2673;-4.1008,-2.4262,.6627;.1953,-1.4807,1.9665;-.293,-1.989,.337;-5.5368,-3.5624,-1.0468;-4.7469,-2.6513,-2.3393;-3.8294,-3.8446,-1.4093;-.4737,1.8956,.9913;-4.5747,2.8169,1.385;-.7729,4.1631,2.5273;4.9256,-.2033,1.0847;3.3579,-1.2126,-2.7981; Gaussian 16 GINC-DEPAZ19 PAULAPLA Optimization prochloraz CONF355 octanol EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5269,.3817,2.5257;.5504,-.8939,-2.3727;5.9023,-1.0111,-1.4864;.4149,-.0372,.4729;-3.9285,1.2201,-.7417;-2.4832,-.2556,.2164;-2.6328,2.0033,.971;-2.8812,3.8348,2.2036;-2.9101,-1.2969,-.7387;-1.7123,-.7115,1.3809;-4.2154,-1.9872,-.3343;-.3001,-1.1577,1.0461;-3.0582,.957,.0825;-4.6035,-3.0729,-1.339;1.6743,-.304,.0342;-1.3525,2.4211,1.3208;-3.5088,2.9091,1.5208;2.7854,-.1323,.8695;1.9138,-.6941,-1.2897;-1.5323,3.5436,2.0752;4.0836,-.3443,.4209;3.1991,-.9146,-1.7707;4.267,-.7367,-.8995;-3.0134,-.8332,-1.7202;-2.1045,-2.0286,-.8102;-2.2281,-1.5713,1.8197;-1.6895,.0674,2.1383;-5.0076,-1.2363,-.2673;-4.1008,-2.4262,.6627;.1953,-1.4807,1.9665;-.293,-1.989,.337;-5.5368,-3.5624,-1.0468;-4.7469,-2.6513,-2.3393;-3.8294,-3.8446,-1.4093;-.4737,1.8956,.9913;-4.5747,2.8169,1.385;-.7729,4.1631,2.5273;4.9256,-.2033,1.0847;3.3579,-1.2126,-2.7981; Optimization prochloraz CONF355 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF355/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 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7532 1.7526 1.759 1.4475 1.36 1.2272 1.4761 1.4691 1.3488 1.4371 1.3914 1.3748 1.3104 1.3859 1.531 1.0904 1.0906 1.5183 1.0944 1.0867 1.5293 1.0936 1.0954 1.094 1.0927 1.0936 1.0949 1.0953 1.4007 1.4009 1.3644 1.0757 1.0784 1.3898 1.39 1.0793 1.3896 1.0814 1.3897 1.0814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.6794 116.4723 116.5343 125.5508 130.2735 122.5664 106.7368 105.6336 113.1871 108.047 107.5768 110.4122 110.1578 107.238 113.8598 108.3191 109.9386 107.2121 110.1678 107.0691 111.2791 108.9177 109.3887 110.1136 109.8777 107.1671 108.6207 109.7558 109.1886 108.8101 111.8837 108.5642 124.1747 117.9806 117.8418 111.0228 111.1052 111.2828 107.7376 107.7554 107.773 121.2101 121.1829 117.527 105.3533 121.8727 132.7665 111.6276 121.5419 126.8273 118.8381 119.1673 121.9916 118.8668 119.1721 121.9584 110.6319 121.6965 127.6697 118.2346 120.616 121.1491 118.2513 120.5435 121.2047 118.933 119.031 122.0356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -175.693 65.456 -53.4365 -91.9352 91.397 84.6007 -152.81 -37.3327 -82.4717 40.1176 155.5949 71.3896 -47.772 -164.4525 -122.852 117.9864 1.3059 2.5264 -178.1035 -163.2242 16.1459 -132.3313 48.2588 39.1662 -140.2437 173.2975 -5.8219 0.7739 -178.3456 -174.5592 6.0421 -1.3242 179.2772 1.2783 -179.3619 -0.7625 178.7848 -178.9905 59.436 -57.3967 59.7443 -61.8292 -178.6619 -58.5134 179.9131 63.0804 60.705 -179.8507 -59.8993 -179.5058 -60.0615 59.8899 -63.3293 56.115 176.0664 -179.9346 -60.0545 60.0443 -59.0604 60.8198 -179.0815 58.7568 178.6369 -61.2644 2.1988 -177.1641 178.9843 -0.3786 -2.2335 177.1656 -179.02 0.3792 -0.0274 -179.5407 178.954 -0.5593 -179.2828 0.5206 0.0781 179.8815 179.318 -0.4293 -0.0794 -179.8267 -179.9658 0.2433 0.2319 -179.559 179.9667 -0.2427 -0.2878 179.5029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00223 0.00297 0.00324 0.00337 0.00517 0.00546 0.00658 0.00763 0.01186 0.01367 0.01653 0.01738 0.01900 0.02021 0.02036 0.02353 0.02514 0.02562 0.02667 0.02975 0.03048 0.03153 0.03610 0.03719 0.03863 0.04271 0.04339 0.04517 0.04539 0.04784 0.04921 0.05232 0.05613 0.06023 0.06306 0.06968 0.07184 0.08326 0.08665 0.10036 0.10327 0.10595 0.10642 0.11608 0.11635 0.12069 0.12212 0.12910 0.13692 0.13782 0.14349 0.15561 0.15626 0.15819 0.15892 0.16477 0.18109 0.18476 0.18622 0.19265 0.20737 0.21721 0.22022 0.22744 0.22927 0.23540 0.23713 0.23830 0.25018 0.25284 0.25350 0.25626 0.26035 0.27507 0.29511 0.29892 0.31064 0.32109 0.32575 0.32716 0.32834 0.33033 0.33118 0.33383 0.33545 0.33620 0.33748 0.34083 0.34511 0.34934 0.35209 0.36462 0.36590 0.36682 0.36874 0.37347 0.37773 0.38287 0.39689 0.40008 0.42656 0.43347 0.45971 0.46289 0.46727 0.47287 0.48391 0.51195 0.57449 0.71751 0.76898 Angle between quadratic step and forces= 75.67 degrees. 1 2 0.00045925 0.00000018 0.00000005 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 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.31305 3.31196 3.32398 2.73546 2.57001 2.31900 2.78938 2.77613 2.54878 2.71569 2.62931 2.59801 2.47627 2.61889 2.89311 2.06052 2.06097 2.86920 2.06818 2.05357 2.89000 2.06660 2.07002 2.06741 2.06497 2.06663 2.06913 2.06988 2.64686 2.64724 2.57827 2.03271 2.03797 2.62628 2.62671 2.03959 2.62604 2.04347 2.62607 2.04361 2.01899 2.03282 2.03391 2.19127 2.27370 2.13919 1.86291 1.84365 1.97549 1.88578 1.87757 1.92706 1.92262 1.87166 1.98723 1.89053 1.91879 1.87120 1.92279 1.86871 1.94219 1.90097 1.90919 1.92184 1.91773 1.87042 1.89579 1.91560 1.90570 1.89909 1.95274 1.89480 2.16726 2.05915 2.05673 1.93771 1.93915 1.94225 1.88038 1.88069 1.88099 2.11552 2.11504 2.05123 1.83876 2.12708 2.31721 1.94827 2.12131 2.21355 2.07412 2.07986 2.12916 2.07462 2.07995 2.12858 1.93089 2.12400 2.22826 2.06358 2.10515 2.11445 2.06387 2.10388 2.11542 2.07577 2.07748 2.12992 -3.06642 1.14242 -0.93264 -1.60457 1.59518 1.47656 -2.66704 -0.65158 -1.43940 0.70018 2.71564 1.24598 -0.83378 -2.87024 -2.14417 2.05925 0.02279 0.04409 -3.10849 -2.84880 0.28180 -2.30962 0.84228 0.68358 -2.44771 3.02461 -0.10161 0.01351 -3.11272 -3.04663 0.10546 -0.02311 3.12898 0.02231 -3.13046 -0.01331 3.12038 -3.12397 1.03735 -1.00176 1.04273 -1.07912 -3.11824 -1.02125 3.14008 1.10096 1.05950 -3.13899 -1.04544 -3.13297 -1.04827 1.04528 -1.10530 0.97939 3.07294 -3.14045 -1.04815 1.04797 -1.03080 1.06150 -3.12556 1.02550 3.11780 -1.06926 0.03838 -3.09210 3.12387 -0.00661 -0.03898 3.09212 -3.12449 0.00662 -0.00048 -3.13358 3.12334 -0.00976 -3.12907 0.00909 0.00136 3.13952 3.12969 -0.00749 -0.00139 -3.13857 -3.14100 0.00425 0.00405 -3.13390 3.14101 -0.00424 -0.00502 3.13292 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 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 0.00001 0.00005 0.00001 0.00009 -0.00004 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00004 -0.00000 0.00004 0.00005 0.00006 -0.00003 0.00001 -0.00001 -0.00005 0.00003 -0.00000 0.00006 -0.00007 0.00005 0.00002 0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00003 -0.00008 -0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00005 -0.00003 -0.00000 0.00006 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00016 -0.00014 -0.00017 0.00009 0.00012 0.00055 0.00061 0.00068 0.00017 0.00022 0.00029 0.00005 0.00009 0.00010 0.00047 0.00051 0.00052 -0.00007 -0.00032 -0.00049 -0.00074 0.00000 0.00023 0.00039 0.00062 0.00029 0.00035 -0.00005 0.00001 -0.00031 -0.00030 0.00000 0.00002 0.00005 0.00004 -0.00009 -0.00003 -0.00032 -0.00034 -0.00034 -0.00036 -0.00038 -0.00038 -0.00041 -0.00043 -0.00043 0.00020 0.00019 0.00024 0.00019 0.00019 0.00023 0.00015 0.00014 0.00019 -0.00020 -0.00020 -0.00020 -0.00017 -0.00017 -0.00017 -0.00013 -0.00013 -0.00013 -0.00003 0.00000 -0.00005 -0.00002 0.00002 -0.00004 0.00005 -0.00002 0.00009 0.00002 0.00001 -0.00005 0.00006 0.00005 0.00003 0.00002 -0.00002 0.00002 0.00005 0.00008 -0.00003 0.00001 -0.00003 0.00001 -0.00000 -0.00004 -0.00004 -0.00008 0.00001 0.00005 0.00001 0.00009 -0.00004 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00004 -0.00000 0.00004 0.00005 0.00006 -0.00003 0.00001 -0.00001 -0.00005 0.00003 -0.00000 0.00006 -0.00007 0.00005 0.00002 0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00003 -0.00008 -0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00005 -0.00003 -0.00000 0.00006 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00016 -0.00014 -0.00017 0.00009 0.00012 0.00055 0.00061 0.00068 0.00017 0.00022 0.00029 0.00005 0.00009 0.00010 0.00047 0.00051 0.00052 -0.00007 -0.00032 -0.00049 -0.00074 0.00000 0.00023 0.00039 0.00062 0.00029 0.00035 -0.00005 0.00001 -0.00031 -0.00030 0.00000 0.00002 0.00005 0.00004 -0.00009 -0.00003 -0.00032 -0.00034 -0.00034 -0.00036 -0.00038 -0.00038 -0.00041 -0.00043 -0.00043 0.00020 0.00019 0.00024 0.00019 0.00019 0.00023 0.00015 0.00014 0.00019 -0.00020 -0.00020 -0.00020 -0.00017 -0.00017 -0.00017 -0.00013 -0.00013 -0.00013 -0.00003 0.00000 -0.00005 -0.00002 0.00002 -0.00004 0.00005 -0.00002 0.00009 0.00002 0.00001 -0.00005 0.00006 0.00005 0.00003 0.00002 -0.00002 0.00002 0.00005 0.00008 -0.00003 0.00001 -0.00003 0.00001 -0.00000 -0.00004 -0.00004 -0.00008 3.31307 3.31201 3.32399 2.73555 2.56997 2.31901 2.78940 2.77609 2.54876 2.71570 2.62931 2.59799 2.47627 2.61887 2.89312 2.06050 2.06098 2.86914 2.06818 2.05357 2.88999 2.06659 2.07003 2.06740 2.06496 2.06662 2.06912 2.06988 2.64684 2.64729 2.57827 2.03271 2.03798 2.62629 2.62668 2.03959 2.62602 2.04347 2.62609 2.04361 2.01895 2.03282 2.03395 2.19132 2.27376 2.13916 1.86292 1.84365 1.97544 1.88580 1.87756 1.92711 1.92254 1.87171 1.98725 1.89054 1.91880 1.87115 1.92282 1.86868 1.94220 1.90100 1.90912 1.92184 1.91775 1.87044 1.89583 1.91559 1.90565 1.89906 1.95274 1.89486 2.16728 2.05912 2.05674 1.93772 1.93914 1.94226 1.88038 1.88068 1.88099 2.11552 2.11507 2.05119 1.83875 2.12707 2.31723 1.94827 2.12132 2.21355 2.07411 2.07984 2.12918 2.07460 2.07993 2.12861 1.93090 2.12400 2.22825 2.06358 2.10515 2.11444 2.06386 2.10391 2.11541 2.07578 2.07748 2.12992 -3.06658 1.14229 -0.93281 -1.60448 1.59530 1.47711 -2.66643 -0.65090 -1.43924 0.70041 2.71594 1.24603 -0.83369 -2.87013 -2.14370 2.05976 0.02332 0.04402 -3.10881 -2.84929 0.28106 -2.30962 0.84251 0.68397 -2.44709 3.02490 -0.10126 0.01345 -3.11271 -3.04695 0.10515 -0.02311 3.12899 0.02236 -3.13042 -0.01339 3.12036 -3.12429 1.03702 -1.00210 1.04238 -1.07950 -3.11862 -1.02166 3.13965 1.10053 1.05970 -3.13880 -1.04520 -3.13277 -1.04808 1.04551 -1.10516 0.97953 3.07312 -3.14066 -1.04835 1.04777 -1.03096 1.06134 -3.12573 1.02537 3.11767 -1.06939 0.03835 -3.09209 3.12381 -0.00663 -0.03896 3.09208 -3.12444 0.00660 -0.00039 -3.13355 3.12335 -0.00982 -3.12902 0.00914 0.00139 3.13955 3.12967 -0.00748 -0.00134 -3.13848 -3.14103 0.00425 0.00402 -3.13388 3.14101 -0.00428 -0.00506 3.13284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001982 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.756044e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2379.6923578549 39 39 39 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 -0.0478268710 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.433990 0.000000 5.424882 5.426128 0.000000 2.974877 2.974872 5.907501 0.000000 7.283603 5.214308 10.108257 4.681994 0.000000 5.553386 4.038994 8.589928 2.917630 2.276954 0.000000 5.627528 5.450425 9.379395 3.701399 2.286031 2.386381 0.000000 6.424588 7.421516 10.688673 5.371406 4.075376 4.564985 2.221530 0.000000 6.560120 3.848016 8.848699 3.756423 2.715194 1.476077 3.727189 5.915472 0.000000 4.525097 4.386628 8.142053 2.409191 3.626015 1.469065 2.895821 4.765752 2.504036 0.000000 7.697397 5.297452 10.229775 5.088616 3.245765 2.510421 4.487009 6.489782 1.530969 3.291628 0.000000 3.542704 3.532941 6.701151 1.447543 4.692011 2.503579 3.929227 5.738148 3.164986 1.518316 4.233571 0.000000 6.123200 4.740878 9.307287 3.633655 1.227163 1.348755 1.437082 3.579371 2.403481 2.506266 3.190856 3.606595 0.000000 8.815494 5.690243 10.707246 6.138662 4.386577 3.853848 5.915115 7.951944 2.526282 4.618787 1.529324 5.279795 4.544151 0.000000 2.721103 2.721151 4.548457 1.359990 5.857948 4.161743 4.975127 6.525922 4.753946 3.667215 6.136570 2.377208 4.897833 6.997388 0.000000 4.545455 5.315319 8.502512 3.144230 3.511714 3.108567 1.391372 2.261543 4.526769 3.153824 5.510811 3.740423 2.566368 6.915788 4.271170 0.000000 6.620234 6.789664 10.629213 5.017411 2.854488 3.573345 1.374808 1.310385 4.811907 4.044228 5.283415 5.201857 2.466225 6.720217 6.276788 2.219849 0.000000 1.753193 4.010973 4.004711 2.405319 7.035701 5.310361 5.824743 7.044664 6.031733 4.563581 7.341756 3.256254 5.996135 8.253555 1.400659 4.883216 7.020758 0.000000 4.011302 1.752616 4.005965 2.405173 6.172188 4.668391 5.749613 7.463610 4.892513 4.503416 6.336532 3.251552 5.415680 6.938005 1.400861 5.214211 7.091289 2.395395 0.000000 5.165105 6.619194 9.418289 4.379674 4.367571 4.335165 2.191493 1.385855 5.766056 4.315170 6.602638 4.967834 3.604101 8.054048 5.408507 1.364361 2.148598 5.797291 6.415349 0.000000 2.716630 4.537655 2.718489 3.681851 8.245726 6.570550 7.136057 8.315678 7.152890 5.886285 8.493672 4.502141 7.267251 9.274050 2.440469 6.165105 8.332987 1.389767 2.785119 7.027883 0.000000 4.537752 2.716369 2.719847 3.681754 7.511187 6.055691 7.074060 8.678810 6.207543 5.839149 7.628146 4.498722 6.789057 8.107109 2.440452 6.434430 8.393515 2.784647 1.389995 7.553389 2.431249 0.000000 4.001272 4.001076 1.758975 4.148631 8.427305 6.858691 7.655930 9.034588 7.200728 6.399415 8.592687 4.982099 7.582311 9.183509 2.789483 6.817650 8.922598 2.385344 2.385762 7.797575 1.389642 1.389658 0.000000 7.085051 3.623511 8.920544 4.146850 2.451646 2.089248 3.928529 6.099477 1.090378 3.365135 2.167307 3.888381 2.540981 2.773095 5.033105 4.753583 4.975349 6.389354 4.947864 5.979550 7.429010 6.213225 7.327129 0.000000 6.195708 3.282890 8.099473 3.458200 3.726294 2.083396 4.439374 6.638163 1.090618 2.586315 2.164277 2.731296 3.258884 2.759610 4.238667 4.990617 5.637904 5.507120 4.261122 6.300956 6.530264 5.503786 6.501746 1.755899 0.000000 5.188678 5.074965 8.794737 3.339583 4.152575 2.089646 3.696203 5.458912 2.661969 1.094432 2.960111 2.118132 3.177950 4.227916 4.474655 4.117624 4.669368 5.301761 5.252910 5.168301 6.580197 6.540403 7.090599 3.700301 2.672187 0.000000 4.245818 5.127401 8.481547 2.685702 3.825694 2.104254 2.449478 3.951907 3.410048 1.086703 4.088445 2.150331 2.625048 5.517681 3.984961 2.514301 3.430160 4.655561 5.031356 3.480296 6.037137 6.335849 6.734555 4.177471 3.641231 1.754108 0.000000 8.196802 5.953247 10.980134 5.602638 2.724590 2.751064 4.203414 6.028549 2.150684 3.721692 1.093597 4.887907 2.955230 2.164497 6.753355 5.409122 4.756885 7.952506 7.017458 6.357091 9.160725 8.349484 9.309541 2.500052 3.057859 3.491928 4.300733 0.000000 7.435185 5.761573 10.328817 5.112296 3.911209 2.743617 4.676677 6.562200 2.158067 3.026728 1.095408 4.025125 3.587510 2.162858 6.184743 5.610983 5.436181 7.261228 6.556514 6.650654 8.448516 7.841931 8.678463 3.065692 2.512554 2.361521 3.769626 1.761543 0.000000 3.036025 4.393156 6.686818 2.088745 5.624402 3.426058 4.596420 6.146127 4.122579 2.138537 5.000454 1.094025 4.480739 6.040728 2.702965 4.246949 5.760947 3.119363 3.765021 5.314097 4.335792 4.828120 5.034538 4.930168 3.646797 2.429486 2.445073 5.667422 4.588094 0.000000 4.285104 3.041937 6.531671 2.080684 4.967795 2.795775 4.670733 6.640793 2.913026 2.176267 3.979470 1.092735 4.048543 4.750231 2.607922 4.641127 5.977838 3.634223 3.031989 5.930229 4.676136 4.218011 4.887800 3.601213 2.144570 2.473372 3.069820 4.812449 3.846704 1.775434 0.000000 9.661333 6.777323 11.728406 7.082309 5.054827 4.674889 6.594094 8.505039 3.482326 5.352358 2.175957 6.130710 5.276721 1.093611 7.986571 7.675666 7.251539 9.203094 7.987284 8.733705 10.249951 9.156989 10.203938 3.777473 3.766859 4.809258 6.174281 2.509615 2.505054 6.802232 5.646952 0.000000 9.261523 5.581285 10.808523 6.433250 4.267287 4.170787 6.090481 8.135665 2.787502 5.177998 2.177988 5.785005 4.662331 1.094934 7.237094 7.116753 6.881255 8.566115 7.021180 8.258270 9.535139 8.153443 9.326820 2.587289 3.115870 4.980828 6.065328 2.522602 3.079027 6.658544 5.238242 1.767620 0.000000 8.587680 5.368161 10.136127 6.004445 5.109468 4.163665 6.426258 8.539684 2.790271 4.699321 2.180511 5.069977 5.086885 1.095334 6.701527 7.269677 7.368925 7.920248 6.551639 8.485558 8.844033 7.623339 8.687383 3.135488 2.575336 4.261333 5.698128 3.081523 2.525658 5.760440 4.358806 1.768144 1.769410 0.000000 3.694622 4.488510 7.432442 2.189563 3.923651 3.044067 2.161834 3.320543 4.372784 2.912579 5.552824 3.058715 2.895916 6.868174 3.219932 1.075662 3.243361 3.840434 4.196374 2.238650 5.109936 5.386608 5.742671 4.609581 4.615608 3.972848 2.477099 5.652363 5.651754 3.577425 3.943515 7.718684 7.073032 7.069221 0.000000 7.593705 7.359153 11.518077 5.820152 2.736896 3.896215 2.145781 2.138762 4.919824 4.543470 5.115143 5.846699 2.730456 6.489309 7.114362 3.247034 1.078450 7.945712 7.847384 3.203201 9.267601 9.182314 9.799108 5.040144 5.865092 4.995146 4.056016 4.398409 5.313791 6.446675 6.521389 6.894506 6.618291 7.262214 4.221601 0.000000 5.018798 7.164854 9.350961 4.824350 5.413487 5.271701 3.247420 2.158078 6.711688 5.094999 7.606997 5.543308 4.634497 9.054411 5.670901 2.196856 3.173458 5.818945 6.736508 1.079306 6.952646 7.748122 7.819956 6.929935 7.158834 5.958319 4.215000 7.409212 7.613887 5.753616 6.548042 9.754590 9.268956 9.432037 2.755092 4.191753 0.000000 2.858676 5.618973 2.866492 4.554950 9.151790 7.459624 7.874652 8.860186 8.119001 6.663846 9.420864 5.312247 8.129622 10.242642 3.418231 6.808625 9.000857 2.152096 3.866467 7.531580 1.081357 3.411731 2.157552 8.443368 7.506214 7.320247 6.703883 10.077816 9.305646 4.978439 5.566028 11.193165 10.548602 9.804490 5.793626 9.973281 7.322513 0.000000 5.619135 2.857350 2.869786 4.554309 7.952166 6.642341 7.774065 9.456138 6.598125 6.589476 8.001515 5.306788 7.360083 8.304968 3.417902 7.235806 9.099041 3.866065 2.151604 8.383615 3.412168 1.081432 2.158207 6.472900 5.869816 7.256407 7.175081 8.739924 8.311566 5.725003 4.874453 9.364975 8.244235 7.778975 6.221031 9.831620 8.621004 4.307245 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0457,-2.3796,1.5747;-.9754,2.1222,-1.2742;-6.1074,.5062,-.5711;-.3236,-.3064,.3154;3.9675,.4661,-1.3907;2.4385,.6331,.2882;3.0581,-1.4847,-.6205;3.7672,-3.5731,-.8872;2.5568,2.104,.2523;1.7645,.0588,1.4604;3.7721,2.6299,1.0206;.2662,.3033,1.4883;3.183,-.0532,-.6028;3.8386,4.1571,.976;-1.6566,-.0951,.1486;1.9225,-2.2883,-.6403;4.137,-2.3196,-.7914;-2.6032,-.993,.6581;-2.131,.9913,-.598;2.3839,-3.5618,-.8043;-3.9665,-.8238,.4477;-3.4874,1.1902,-.8273;-4.3859,.2738,-.2943;2.604,2.4137,-.7921;1.6392,2.5185,.6712;2.1848,.5203,2.3593;1.9715,-1.0063,1.522;4.6793,2.2011,.5857;3.7201,2.2896,2.0605;-.149,-.1541,2.3913;.0277,1.3696,1.4972;4.7086,4.5282,1.525;3.9156,4.5185,-.0547;2.9452,4.6072,1.4223;.933,-1.8757,-.5521;5.1453,-1.9388,-.825;1.8041,-4.4694,-.8748;-4.6779,-1.5319,.8499;-3.8282,2.0354,-1.4094; 0.2909691 0.1171998 0.0947314 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= 626 RedAO= T EigKep= 1.33D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.34D-07 NBFU= 624 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= 633 631 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91372085697 -2276.91372085709 -0.000000000127 -2276.91372086 2 2.269883300437e+03 -1.012616521081e+04 3.199727817477e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.70D+02 6.86D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 4.77D+01 1.16D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 4.06D-01 7.10D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 2.03D-03 4.53D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 7.56D-06 2.47D-04. 107 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 1.85D-08 1.10D-05. 55 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 3.30D-11 3.95D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 4.76D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 750 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.518 3.464 341.239 -5.014 -30.366 249.003 405.592 2.549 377.333 -10.256 -42.610 287.675 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT109654.300S 2021-12-10T11:15:26.000 -101.57205 -101.57129 -101.56915 -19.16584 -19.11139 -14.38426 -14.36472 -14.30836 -10.32523 -10.26801 -10.26243 -10.26231 -10.26065 -10.23765 -10.23296 -10.22060 -10.20975 -10.20971 -10.20395 -10.20330 -10.19075 -10.16535 -10.15558 -9.48665 -9.48594 -9.48366 -7.25140 -7.25069 -7.24833 -7.24149 -7.24094 -7.24078 -7.24020 -7.23848 -7.23811 -1.08765 -1.08122 -1.01968 -0.95968 -0.92907 -0.89301 -0.88958 -0.88744 -0.82953 -0.79545 -0.78116 -0.76007 -0.75747 -0.74096 -0.70623 -0.66697 -0.63903 -0.63670 -0.61669 -0.60835 -0.59773 -0.57302 -0.56030 -0.54773 -0.53459 -0.50720 -0.49647 -0.48468 -0.48304 -0.47555 -0.46560 -0.45968 -0.45841 -0.45517 -0.44134 -0.43828 -0.43321 -0.42242 -0.42041 -0.41926 -0.40889 -0.40083 -0.39639 -0.38359 -0.38221 -0.37970 -0.37026 -0.36234 -0.35126 -0.33763 -0.33620 -0.33318 -0.32644 -0.32194 -0.31127 -0.30553 -0.29317 -0.28689 -0.26988 -0.26631 -0.25843 -0.24430 -0.04722 -0.04107 -0.02951 -0.02347 0.00072 0.00729 0.00918 0.01266 0.01715 0.02321 0.02680 0.02852 0.03387 0.03634 0.03955 0.04053 0.04233 0.05154 0.05226 0.05449 0.05819 0.06125 0.06553 0.07250 0.07504 0.07648 0.07796 0.08043 0.08182 0.08627 0.08949 0.09082 0.09478 0.10048 0.10233 0.10435 0.10842 0.11235 0.11604 0.11957 0.12092 0.12517 0.12766 0.12922 0.13495 0.13532 0.13815 0.14262 0.14371 0.14680 0.14853 0.15362 0.15728 0.15951 0.16151 0.16647 0.16797 0.17087 0.17563 0.17649 0.18035 0.18160 0.18881 0.19450 0.19802 0.19854 0.20012 0.20234 0.20543 0.20811 0.21059 0.21429 0.21474 0.21829 0.21931 0.22430 0.22629 0.22728 0.23054 0.23307 0.23486 0.23631 0.23972 0.24159 0.24292 0.24719 0.24888 0.25091 0.25415 0.25840 0.25951 0.26466 0.26840 0.26957 0.27136 0.27791 0.27881 0.27974 0.28374 0.28595 0.28817 0.29104 0.29550 0.30125 0.30305 0.30499 0.31090 0.31327 0.31935 0.32403 0.32932 0.33202 0.33591 0.33922 0.34735 0.34810 0.35538 0.35787 0.36161 0.37029 0.37794 0.37926 0.38739 0.39338 0.39798 0.40649 0.41349 0.42077 0.43160 0.43546 0.43666 0.44640 0.44840 0.45547 0.45729 0.46214 0.46325 0.47102 0.47334 0.48240 0.48370 0.49094 0.49677 0.50063 0.51031 0.51771 0.52531 0.53007 0.53478 0.54117 0.54496 0.55151 0.55437 0.56158 0.57889 0.58649 0.59036 0.59496 0.59636 0.60601 0.61163 0.61245 0.62121 0.62364 0.62737 0.63687 0.63911 0.64345 0.65127 0.65375 0.65678 0.66407 0.67150 0.67409 0.67745 0.67990 0.68281 0.68737 0.69123 0.70319 0.70462 0.71445 0.71821 0.72213 0.72855 0.73328 0.74011 0.74295 0.75116 0.75785 0.76787 0.77706 0.77900 0.78934 0.79650 0.80523 0.81516 0.82075 0.82780 0.83280 0.83328 0.83829 0.84420 0.84806 0.85514 0.85744 0.86579 0.86970 0.87073 0.87391 0.88404 0.88938 0.89791 0.90576 0.90912 0.91491 0.92053 0.92402 0.93401 0.93747 0.94219 0.95207 0.95351 0.96417 0.96645 0.97356 0.97511 0.98810 0.99382 0.99608 1.00282 1.01111 1.01895 1.02166 1.03675 1.04207 1.05203 1.06875 1.07901 1.08217 1.10477 1.11536 1.11935 1.14154 1.14558 1.16215 1.17062 1.17651 1.18910 1.19253 1.20522 1.20933 1.22231 1.22769 1.23205 1.24722 1.25095 1.26438 1.27192 1.28532 1.29227 1.30492 1.30629 1.30824 1.32303 1.32517 1.33622 1.35423 1.36329 1.36589 1.38408 1.40589 1.42382 1.42923 1.45031 1.46214 1.47532 1.47836 1.50184 1.50826 1.53639 1.54540 1.54878 1.55306 1.55682 1.56649 1.57320 1.57685 1.58717 1.59338 1.59889 1.60267 1.60454 1.61669 1.62022 1.63274 1.64669 1.64783 1.65968 1.66967 1.67422 1.68038 1.68588 1.70286 1.70952 1.71812 1.72079 1.73831 1.74022 1.75006 1.75666 1.77153 1.77720 1.78422 1.79913 1.80498 1.81204 1.81762 1.82309 1.84011 1.84973 1.86689 1.87222 1.87930 1.88099 1.88511 1.90032 1.90329 1.91453 1.93980 1.94348 1.95209 1.95715 1.96108 1.97730 2.01689 2.02852 2.04614 2.05412 2.06463 2.07038 2.08504 2.09293 2.10901 2.12658 2.14313 2.15652 2.15785 2.17249 2.18863 2.20017 2.21224 2.22490 2.24321 2.24851 2.25738 2.26730 2.28129 2.28625 2.28885 2.29455 2.30975 2.32785 2.33624 2.35356 2.35626 2.37545 2.38611 2.40491 2.42544 2.43782 2.44351 2.45382 2.46175 2.48058 2.49081 2.50862 2.51817 2.52131 2.53452 2.54850 2.55507 2.55843 2.56600 2.57164 2.57544 2.58093 2.58543 2.58987 2.60451 2.62146 2.62506 2.63757 2.63996 2.65146 2.66381 2.67701 2.67953 2.68466 2.69699 2.69971 2.70985 2.72344 2.73785 2.75061 2.76750 2.77384 2.77983 2.78299 2.78673 2.79638 2.80874 2.82065 2.83832 2.84183 2.84574 2.86403 2.87870 2.88556 2.89663 2.91042 2.92336 2.94033 2.94346 2.94963 2.97250 2.97790 2.99277 3.01323 3.02745 3.04658 3.06347 3.08329 3.11100 3.12620 3.13648 3.16133 3.17302 3.17915 3.21867 3.23728 3.28827 3.32822 3.33761 3.34845 3.36835 3.37127 3.42565 3.42767 3.45766 3.53678 3.58403 3.59698 3.61037 3.62784 3.66085 3.70672 3.71783 3.76582 3.77780 3.79799 3.81509 3.82589 3.82800 3.83632 3.85641 3.88795 3.93202 3.94834 3.98026 4.00303 4.04488 4.04842 4.08371 4.11759 4.15718 4.22792 4.27669 4.30597 4.49628 4.74409 4.80800 4.81061 4.86660 5.10686 5.15640 5.20175 5.24349 5.29392 5.41634 5.77660 5.78788 9.76127 9.81075 9.84427 23.45257 23.78928 23.84488 23.86032 23.86588 23.87546 23.89503 23.91703 23.93756 23.95499 23.98418 23.99311 24.04346 24.11222 24.17999 25.81874 25.89365 25.91329 26.10960 26.27570 26.38646 26.57931 26.66414 26.74520 35.49624 35.57649 35.66754 49.97939 50.03230 215.75130 215.81012 215.84862 1-A. Mulliken charges: 1 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 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.392446 0.445889 0.365159 -0.010207 -0.410283 0.207393 -0.053368 -0.244273 -0.507078 -0.555788 -0.028430 -0.264712 0.186009 -0.645887 -1.254289 0.162242 0.048236 0.363170 -0.195352 -0.511859 -0.503100 -0.741351 0.766003 0.199810 0.179257 0.207743 0.230907 0.158551 0.146537 0.217322 0.196177 0.153409 0.150139 0.145253 0.247551 0.177702 0.165429 0.207422 0.206221 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C 0.392446 0.445889 0.365159 -0.010207 -0.410283 0.207393 -0.053368 -0.244273 -0.128011 -0.117137 0.276658 0.148787 0.186009 -0.197086 -1.254289 0.409793 0.225938 0.363170 -0.195352 -0.346429 -0.295678 -0.535131 0.766003 0.00000 -1.95998704e+00 2.04838784e+00 2.55902846e+00 3.71517941e+02 3.46442205e+00 3.41239370e+02 -5.01382177e+00 -3.03658876e+01 2.49003277e+02 -7.7916 -0.0008 -0.0006 0.0016 6.0164 7.8914 19.5217 22.7497 28.7301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4172 20.7043 28.7226 42.1047 53.3389 60.6174 62.8282 76.4187 103.2857 129.2881 131.5873 154.7525 177.9192 191.7006 195.9864 206.4757 214.3939 234.8338 244.7826 296.3666 304.1972 337.5220 349.9527 370.6493 374.9827 400.7359 422.8917 437.7721 476.9656 522.8043 542.1008 569.6793 581.3404 589.5591 643.6716 666.2275 679.6081 710.9090 758.6491 767.6235 772.8222 777.9945 792.7411 836.3924 842.2953 873.8653 876.2650 888.8111 889.0236 898.2819 909.3118 920.7610 928.9356 993.6844 1024.3740 1039.2672 1045.5180 1092.5753 1100.0653 1105.6803 1124.7028 1126.0860 1143.2762 1143.6059 1206.6587 1230.2280 1237.6470 1261.7048 1275.7210 1286.0467 1287.4695 1301.1617 1309.0610 1320.9297 1336.9027 1346.5271 1383.5271 1401.4912 1408.9545 1412.3256 1413.2115 1422.7767 1459.5452 1475.0424 1480.0510 1485.8974 1488.1916 1494.3778 1501.3748 1509.4202 1515.5915 1550.0230 1583.9288 1606.2182 1679.3550 3015.1401 3027.4529 3043.5381 3055.7447 3059.3124 3074.2970 3081.0846 3085.6547 3091.3792 3120.5569 3153.5983 3216.7496 3220.9754 3241.1760 3260.4779 3285.0325 6.7491 11.9892 9.4544 5.2499 5.9598 8.5161 5.2681 3.6216 1.8141 5.2679 8.1554 5.7140 7.2231 22.7853 5.3837 5.1699 6.6680 3.4964 1.1598 11.7454 3.3990 3.2841 4.4676 8.0338 7.4692 3.7823 3.8555 8.5294 6.9304 4.9635 3.6707 3.9413 6.9972 3.6182 4.0463 3.4757 4.0021 4.5712 1.1218 9.0286 3.5594 1.5006 11.3507 3.6033 1.4477 1.7740 1.4685 1.3654 1.3720 1.7117 3.8526 6.4602 2.3562 2.1649 3.6103 3.8626 2.8344 1.9633 2.5261 2.5034 1.6087 2.0543 2.9805 2.2695 2.6477 2.2107 1.5839 1.5427 2.9299 1.5565 11.6747 1.5708 1.7352 1.8899 1.2962 1.2906 2.8890 1.3636 1.2677 2.5139 1.4605 1.4938 2.1427 1.7535 1.2526 1.0709 1.1991 1.1397 1.1031 2.6457 1.1881 4.4446 8.6896 6.7882 9.0563 1.0361 1.0629 1.0597 1.0695 1.0987 1.0640 1.1008 1.1008 1.1066 1.1066 1.0933 1.0938 1.0935 1.0957 1.0990 1.1045 0.0015 0.0030 0.0046 0.0055 0.0100 0.0184 0.0123 0.0125 0.0114 0.0519 0.0832 0.0806 0.1347 0.4933 0.1218 0.1299 0.1806 0.1136 0.0409 0.6078 0.1853 0.2204 0.3224 0.6503 0.6188 0.3579 0.4062 0.9631 0.9289 0.7993 0.6356 0.7536 1.3933 0.7410 0.9877 0.9090 1.0891 1.3611 0.3804 3.1345 1.2525 0.5351 4.2028 1.4851 0.6052 0.7982 0.6643 0.6355 0.6389 0.8138 1.8768 3.2269 1.1980 1.2595 2.2321 2.4580 1.8255 1.3808 1.8011 1.8032 1.1990 1.5348 2.2953 1.7488 2.2714 1.9713 1.4295 1.4470 2.8095 1.5168 11.4017 1.5669 1.7519 1.9429 1.3649 1.3787 3.2582 1.5781 1.4828 2.9544 1.7186 1.7816 2.6893 2.2478 1.6167 1.3931 1.5647 1.4996 1.4650 3.5515 1.6079 6.2915 12.8446 10.3185 15.0483 5.5495 5.7399 5.7834 5.8837 6.0587 5.9247 6.1568 6.1751 6.2309 6.3487 6.4063 6.6682 6.6842 6.7816 6.8836 7.0227 0.0491 0.6205 1.7252 0.2877 3.2288 1.0169 1.6947 2.0096 0.1039 4.3723 3.9660 3.1786 3.0447 0.0823 2.1825 0.0415 5.7307 0.0478 0.3813 4.3248 0.8587 1.4142 1.9506 6.3263 5.5686 0.7387 20.5787 10.6531 1.3392 0.0470 9.8623 17.3646 13.7840 14.2162 7.5095 49.9497 12.2254 48.9265 16.7419 21.2335 97.3534 74.6595 141.4967 60.0055 42.4918 18.3117 39.9185 1.8759 4.4140 13.3509 15.4372 10.7870 12.1294 2.2200 136.4796 108.9163 13.7038 25.7408 70.9055 65.8430 16.5881 3.9501 14.3189 61.7827 2.8700 100.0741 10.8332 218.6226 220.7575 8.9840 5.2931 94.9660 42.7524 85.7714 6.9345 93.2385 28.8801 55.2743 7.9040 47.8093 43.4742 122.6140 395.8181 211.1804 106.6563 23.3096 68.7502 27.6837 41.1859 16.1094 3.0435 6.0165 84.5573 38.2278 988.5605 45.1945 25.3324 14.0347 48.3725 1.0902 25.8079 79.3363 58.4169 33.6771 31.8550 5.9475 6.4945 5.6823 10.8572 7.9371 77.7956 0.09 0.09 0.06 -0.12 0.02 -0.13 -0.05 -0.14 0.02 -0.01 0.09 -0.06 0.10 -0.01 0.08 0.05 0.02 0.03 -0.02 0.01 -0.00 -0.11 -0.01 -0.03 0.13 0.01 0.07 -0.02 0.03 -0.01 0.15 -0.08 0.11 -0.01 0.10 -0.06 0.05 0.00 0.04 0.24 -0.08 0.17 -0.02 0.05 -0.03 -0.06 0.06 -0.06 -0.05 -0.03 0.01 0.02 0.03 0.02 -0.07 0.00 -0.07 -0.11 0.05 -0.08 0.01 -0.02 0.04 -0.08 -0.06 -0.05 -0.04 -0.07 -0.00 0.16 0.05 0.08 0.15 0.05 0.08 -0.03 -0.01 0.01 -0.08 0.02 -0.02 0.13 -0.12 0.11 0.11 -0.11 0.10 -0.06 0.14 -0.06 0.04 0.11 -0.09 0.25 -0.16 0.20 0.28 -0.05 0.18 0.26 -0.05 0.17 -0.04 0.11 -0.08 -0.03 -0.08 0.05 -0.15 0.07 -0.12 0.04 -0.03 0.08 -0.12 -0.09 -0.08 0.12 -0.09 -0.24 -0.12 0.25 0.19 -0.03 -0.10 0.02 0.01 0.11 -0.05 0.06 -0.12 0.01 0.03 -0.01 -0.04 -0.01 -0.06 0.07 -0.07 -0.10 0.20 0.05 -0.01 -0.11 0.01 0.06 -0.02 0.03 0.01 -0.10 0.01 0.09 -0.04 0.03 -0.07 0.01 0.05 0.01 -0.18 0.00 0.07 -0.03 -0.04 -0.03 0.08 -0.03 -0.11 0.15 0.05 -0.03 -0.11 -0.05 0.12 0.08 -0.08 -0.05 0.16 0.04 -0.08 -0.10 -0.06 0.07 0.10 -0.02 -0.03 0.01 0.09 -0.07 -0.12 0.04 0.03 -0.16 0.01 0.08 -0.03 -0.02 0.05 0.02 0.04 -0.02 -0.05 -0.00 0.07 -0.08 -0.01 0.09 -0.05 0.04 0.09 -0.03 0.04 0.03 -0.17 0.09 -0.04 -0.19 0.05 0.05 -0.23 -0.03 0.01 0.03 -0.02 -0.14 0.16 -0.10 -0.03 0.19 0.08 -0.16 -0.16 -0.11 0.11 0.18 0.01 -0.02 -0.10 -0.06 -0.04 -0.16 -0.06 0.14 0.24 -0.02 -0.02 -0.14 0.20 -0.03 0.12 0.02 -0.03 -0.04 0.12 -0.02 0.03 0.12 -0.04 0.14 -0.01 -0.03 -0.05 -0.04 -0.04 -0.07 -0.11 0.02 0.08 -0.03 -0.04 -0.12 0.12 -0.03 0.04 -0.17 0.02 0.08 -0.03 -0.02 -0.10 0.11 -0.01 -0.09 0.13 -0.04 0.17 -0.02 0.00 -0.05 -0.05 -0.01 -0.08 0.11 -0.02 -0.02 -0.03 0.04 0.05 -0.06 0.03 0.02 -0.05 0.06 0.09 0.09 -0.04 -0.05 -0.07 -0.05 -0.15 -0.08 -0.05 -0.05 -0.04 -0.04 -0.08 -0.05 0.05 0.17 -0.20 0.02 0.07 -0.06 -0.04 -0.14 -0.03 -0.03 -0.12 -0.24 0.06 0.16 -0.08 0.02 0.08 -0.23 -0.01 -0.01 0.10 0.01 -0.20 0.13 -0.05 0.28 0.11 -0.01 -0.07 -0.02 0.06 0.10 -0.07 0.04 0.04 -0.03 -0.06 -0.08 -0.01 -0.03 -0.03 -0.03 0.05 0.06 -0.02 -0.03 -0.03 -0.18 0.07 -0.12 -0.03 0.04 0.01 -0.02 0.05 -0.01 0.12 0.08 0.13 0.02 0.04 0.08 -0.04 0.02 -0.00 0.14 -0.08 -0.03 -0.04 0.00 -0.03 -0.09 0.05 -0.05 0.26 -0.09 0.04 -0.02 -0.03 -0.04 0.03 -0.03 0.09 0.03 0.11 0.03 -0.02 -0.03 -0.04 -0.02 -0.02 -0.02 0.12 -0.01 0.16 -0.03 -0.01 -0.02 -0.02 -0.00 0.00 -0.02 0.01 0.01 -0.08 0.10 0.09 0.09 0.05 0.21 -0.06 0.03 0.00 -0.02 0.02 0.00 0.07 -0.13 -0.14 0.22 -0.13 -0.04 -0.05 0.02 -0.03 -0.05 -0.00 -0.06 0.34 -0.18 -0.03 0.18 -0.05 0.04 0.34 -0.03 0.15 0.01 -0.10 0.08 0.00 0.18 -0.03 0.18 -0.06 0.24 -0.03 -0.01 -0.02 -0.02 0.01 0.02 0.13 0.08 -0.03 -0.02 0.07 -0.10 0.03 -0.02 0.04 0.06 0.11 -0.06 -0.18 -0.03 -0.09 -0.01 -0.06 0.06 -0.05 -0.05 0.00 0.01 -0.03 -0.05 -0.06 -0.05 0.06 0.01 -0.07 0.06 -0.07 -0.02 0.04 0.01 -0.06 0.05 -0.09 -0.05 -0.01 -0.20 -0.01 0.15 0.06 0.07 -0.05 -0.02 -0.11 0.16 -0.04 -0.01 -0.11 0.08 0.06 -0.02 0.02 0.05 -0.06 0.02 -0.09 0.13 0.08 0.03 0.01 0.01 0.01 -0.04 0.04 0.01 -0.00 -0.09 -0.05 0.06 -0.07 -0.09 0.08 0.01 -0.07 0.06 0.01 -0.07 0.05 -0.05 0.09 -0.04 0.01 -0.10 0.01 -0.03 -0.17 -0.03 0.02 -0.06 0.18 -0.19 0.02 0.12 -0.30 0.08 0.18 -0.21 -0.12 0.25 -0.03 -0.15 0.26 -0.06 0.04 -0.24 0.05 -0.12 0.21 0.10 0.03 0.04 -0.01 -0.00 -0.05 -0.05 0.13 0.14 -0.08 0.13 0.11 -0.05 -0.06 -0.12 -0.04 0.02 -0.03 -0.00 0.00 -0.12 -0.00 -0.07 -0.10 0.10 -0.04 -0.09 0.22 -0.02 0.12 -0.01 -0.07 -0.04 0.02 -0.11 -0.11 -0.01 -0.11 -0.02 0.03 -0.06 -0.03 0.02 -0.03 -0.11 -0.04 -0.10 0.12 -0.05 0.06 0.03 0.14 -0.09 -0.14 0.15 0.01 0.07 -0.05 0.08 0.06 -0.06 0.07 0.05 0.21 -0.08 -0.01 -0.05 0.05 0.04 -0.06 0.04 0.02 -0.05 0.02 -0.01 -0.01 -0.02 -0.03 -0.01 -0.08 -0.03 0.07 -0.18 -0.10 -0.02 -0.13 -0.18 -0.01 -0.05 -0.07 0.02 -0.20 -0.05 0.06 -0.09 -0.03 0.07 -0.06 0.04 -0.03 -0.14 0.13 -0.08 -0.00 0.15 -0.04 -0.16 0.19 0.11 -0.12 -0.25 0.14 0.05 0.15 0.26 -0.11 -0.01 -0.04 0.05 0.04 -0.06 0.03 0.02 0.04 -0.02 -0.00 0.06 -0.03 -0.01 0.05 -0.00 0.01 0.04 -0.02 0.01 -0.10 0.03 -0.14 -0.00 0.03 -0.04 -0.08 0.03 -0.06 -0.11 -0.02 0.25 -0.01 0.03 -0.01 0.04 -0.01 -0.04 0.00 0.01 -0.01 0.04 -0.03 0.01 -0.05 0.04 -0.09 -0.07 0.02 0.14 0.04 -0.01 0.01 -0.11 0.09 -0.23 -0.08 -0.02 0.23 0.04 -0.01 0.01 0.05 -0.02 0.00 -0.13 0.05 -0.04 0.04 -0.01 0.01 0.05 -0.01 0.00 0.05 -0.01 0.01 -0.03 0.06 0.00 -0.00 0.01 0.02 0.07 -0.04 -0.04 0.05 -0.02 -0.09 0.00 0.09 -0.10 0.07 -0.10 -0.04 0.07 -0.06 0.01 0.03 -0.03 0.04 -0.05 0.00 0.12 -0.16 0.13 0.17 -0.06 -0.07 0.25 -0.10 0.14 -0.43 -0.05 -0.07 0.42 -0.15 0.07 -0.09 0.04 -0.01 0.00 0.05 -0.01 -0.00 -0.04 -0.03 0.01 0.01 -0.03 0.03 -0.01 0.01 -0.01 -0.02 -0.04 0.02 0.09 -0.04 -0.05 0.04 0.04 -0.11 0.00 0.00 -0.05 -0.04 -0.02 -0.00 0.09 0.04 -0.11 0.02 0.10 -0.08 0.02 0.02 0.01 0.02 0.10 -0.08 0.04 -0.00 -0.07 -0.07 0.03 0.23 -0.01 -0.03 0.01 -0.00 0.01 0.13 -0.02 -0.02 -0.11 -0.02 -0.03 0.00 -0.00 -0.02 0.02 -0.03 -0.00 0.15 -0.02 -0.02 -0.01 -0.00 -0.01 0.02 -0.01 -0.01 0.00 0.20 0.03 -0.11 0.06 0.07 -0.21 0.02 0.14 -0.10 0.02 0.10 -0.02 0.07 0.13 -0.00 0.00 -0.12 -0.03 0.05 0.21 -0.01 0.03 0.10 -0.20 -0.10 0.00 0.30 -0.08 0.19 0.29 -0.11 -0.10 0.28 0.01 0.01 0.19 -0.02 -0.03 -0.24 -0.05 -0.00 0.27 -0.03 -0.01 -0.02 0.01 0.00 0.02 0.02 0.01 0.01 0.01 0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.02 0.01 -0.05 -0.01 0.01 0.04 -0.01 0.00 -0.02 0.01 -0.01 -0.03 -0.12 -0.01 0.17 0.01 -0.02 -0.01 -0.02 0.01 -0.05 0.06 -0.03 -0.04 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.01 -0.03 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.06 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.17 -0.00 -0.01 -0.07 0.02 -0.18 0.02 -0.02 -0.03 0.02 -0.01 -0.04 -0.07 -0.17 0.43 -0.38 0.15 0.21 0.02 -0.04 -0.01 0.00 -0.02 0.01 -0.07 -0.04 0.18 0.42 -0.19 -0.07 -0.03 0.14 -0.38 -0.02 -0.00 -0.00 -0.02 0.02 -0.06 0.00 -0.01 0.11 0.01 0.00 0.01 0.01 -0.00 0.00 -0.02 -0.04 -0.07 -0.03 -0.03 -0.08 -0.01 -0.04 -0.07 -0.01 0.03 0.02 0.14 0.12 0.09 0.00 -0.04 -0.02 0.03 0.06 -0.17 -0.07 -0.00 0.10 -0.05 -0.03 0.06 0.07 -0.13 -0.02 0.02 -0.03 -0.05 0.06 -0.15 0.09 0.07 0.05 -0.03 -0.01 -0.03 -0.06 -0.01 0.06 0.08 -0.00 0.10 0.03 -0.01 -0.00 -0.11 -0.01 0.06 0.08 -0.02 0.05 0.07 -0.06 0.06 0.20 -0.02 0.07 0.09 -0.02 0.05 0.07 -0.02 0.05 0.07 -0.17 0.03 0.08 -0.02 -0.10 0.19 0.11 -0.17 -0.02 0.09 -0.12 -0.10 -0.02 -0.01 -0.13 0.12 -0.03 -0.04 0.12 -0.30 0.04 0.05 -0.16 0.27 0.05 -0.01 -0.16 -0.13 -0.03 -0.07 0.04 -0.04 0.04 0.02 0.14 0.01 0.00 -0.04 -0.21 -0.10 0.07 0.37 -0.01 0.05 0.07 -0.01 0.02 0.03 0.02 0.09 0.14 0.02 0.08 0.14 0.01 0.06 0.10 0.02 -0.10 -0.16 0.12 0.09 0.13 -0.04 -0.01 -0.01 -0.02 0.05 -0.11 -0.08 0.01 0.07 -0.07 -0.01 0.05 -0.04 -0.07 -0.04 0.02 -0.02 -0.07 -0.06 -0.16 -0.09 0.03 0.04 0.01 0.00 -0.02 -0.04 0.02 -0.12 -0.19 -0.03 0.07 0.04 -0.04 0.01 -0.08 0.02 -0.09 -0.14 0.02 -0.09 -0.15 -0.07 0.05 0.15 0.02 -0.09 -0.14 0.03 -0.09 -0.15 0.03 -0.09 -0.13 -0.20 0.05 0.06 -0.02 -0.05 0.19 -0.10 -0.04 -0.03 0.03 -0.05 -0.04 -0.03 -0.00 -0.19 0.13 -0.06 -0.08 -0.07 -0.25 -0.14 -0.12 -0.18 -0.02 0.09 -0.03 -0.17 -0.17 0.00 -0.04 0.07 -0.04 0.12 -0.02 0.10 0.04 -0.04 -0.01 -0.16 -0.10 0.06 0.27 0.02 -0.05 -0.07 0.02 -0.05 -0.08 -0.12 -0.02 0.03 -0.07 0.04 -0.01 -0.03 0.01 0.00 0.02 -0.04 -0.06 -0.09 -0.00 -0.16 0.25 -0.02 0.15 0.03 -0.01 -0.03 -0.03 -0.04 0.02 0.18 -0.01 0.16 0.09 -0.08 0.03 0.12 0.16 0.13 0.08 -0.06 -0.06 0.06 -0.01 -0.02 -0.06 0.17 -0.07 0.01 -0.03 -0.03 0.01 0.02 -0.00 0.01 -0.05 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.03 -0.00 0.03 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 -0.02 0.14 -0.02 0.15 0.15 -0.07 0.16 -0.01 -0.11 0.10 0.09 -0.08 0.02 0.18 0.20 0.19 0.13 0.27 0.17 0.05 -0.03 -0.06 0.11 -0.05 -0.08 -0.14 0.36 -0.07 -0.04 0.03 -0.12 -0.14 0.12 -0.20 0.02 0.05 -0.01 0.02 -0.08 -0.03 -0.06 0.01 0.05 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.08 -0.04 0.01 -0.10 0.06 -0.06 -0.00 0.09 0.09 0.02 0.14 0.26 0.03 0.01 -0.02 -0.02 -0.02 -0.05 0.04 0.00 -0.04 0.01 -0.01 0.02 -0.02 -0.02 -0.05 0.11 -0.01 0.04 -0.03 -0.05 -0.02 0.11 0.07 0.25 0.02 -0.00 -0.03 0.00 -0.05 0.02 0.03 0.07 0.13 0.03 0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.03 -0.04 0.01 -0.04 -0.03 0.01 0.01 0.00 0.02 -0.13 -0.21 0.02 -0.14 -0.18 0.01 -0.13 -0.18 0.01 -0.03 -0.05 -0.03 -0.01 -0.09 0.26 -0.07 0.00 0.04 -0.02 -0.03 -0.03 -0.06 -0.01 -0.06 -0.06 -0.03 0.20 0.02 0.27 0.15 0.08 0.34 -0.01 -0.09 0.07 0.06 -0.03 0.03 -0.01 -0.04 -0.01 0.04 0.04 -0.04 0.04 -0.03 -0.01 0.00 0.02 0.02 0.03 -0.17 -0.25 0.03 -0.17 -0.23 0.34 -0.07 0.09 -0.36 0.02 -0.06 0.12 0.43 -0.30 -0.02 -0.17 0.03 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 0.01 -0.02 -0.03 -0.05 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 -0.16 0.05 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.17 0.08 -0.04 -0.13 0.12 -0.01 0.00 -0.00 -0.06 -0.19 0.10 -0.02 -0.13 0.21 -0.02 -0.12 0.13 -0.01 0.01 0.01 0.00 0.00 0.02 -0.05 0.04 -0.00 0.02 0.01 0.03 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 0.07 0.00 -0.03 -0.03 -0.17 0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.06 -0.20 0.07 -0.02 -0.10 0.26 0.13 0.07 -0.03 0.08 -0.11 0.05 -0.07 0.03 0.01 -0.08 0.06 0.09 0.02 0.04 0.04 0.04 -0.06 0.06 -0.04 -0.01 -0.17 0.04 -0.01 0.06 0.07 -0.06 0.10 -0.06 -0.05 0.00 0.06 0.01 0.06 -0.02 0.20 -0.01 -0.01 -0.01 -0.02 -0.09 0.01 -0.07 -0.07 0.05 0.05 -0.01 -0.05 -0.10 -0.01 0.01 -0.07 -0.05 -0.01 -0.03 -0.05 0.02 0.03 0.04 -0.06 0.04 -0.05 -0.07 -0.11 -0.05 0.02 0.00 -0.05 -0.03 -0.05 0.03 -0.03 0.11 0.09 -0.06 0.14 0.01 -0.19 0.04 -0.26 -0.09 -0.09 0.09 0.05 0.06 0.10 0.06 0.08 -0.09 0.40 0.06 0.11 0.23 -0.19 -0.11 0.16 -0.15 -0.18 -0.07 -0.11 -0.12 -0.05 -0.07 -0.03 -0.08 -0.15 -0.02 0.05 -0.08 0.08 -0.09 0.13 -0.04 -0.12 -0.17 -0.05 0.03 0.02 -0.06 0.03 0.09 -0.01 -0.01 -0.11 0.03 -0.04 0.01 0.02 -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 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.08 -0.14 0.02 0.10 0.14 -0.00 0.00 0.00 0.05 -0.16 -0.27 0.00 0.21 0.30 0.03 0.02 0.02 -0.03 0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.00 -0.02 -0.00 -0.01 -0.03 0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.02 -0.00 0.02 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.06 -0.28 -0.46 -0.01 0.34 0.51 0.10 0.09 -0.03 0.05 -0.11 0.05 -0.11 0.03 -0.01 -0.05 0.02 -0.01 -0.08 0.03 -0.17 0.05 -0.00 -0.02 0.20 0.01 0.19 -0.09 -0.05 -0.07 -0.04 -0.00 -0.03 0.06 -0.03 -0.02 -0.04 -0.02 -0.02 0.03 -0.14 0.04 0.09 0.02 -0.00 0.04 -0.03 0.03 -0.07 0.03 0.02 0.11 0.17 0.14 0.09 -0.10 0.05 -0.06 0.00 -0.04 -0.07 0.02 0.02 -0.08 0.13 -0.01 -0.07 -0.05 -0.10 -0.07 0.02 0.00 -0.08 -0.01 -0.05 -0.05 0.00 -0.03 -0.06 -0.04 -0.03 0.01 0.02 -0.02 0.16 -0.01 0.02 -0.05 -0.04 -0.03 -0.06 -0.04 -0.03 0.12 -0.30 0.00 -0.03 -0.15 0.23 0.03 -0.10 0.10 0.13 0.01 0.05 0.04 0.01 -0.01 0.16 0.29 0.18 0.15 -0.24 0.04 -0.21 0.21 -0.08 -0.05 -0.09 -0.14 -0.06 0.04 0.02 -0.03 -0.04 0.01 -0.01 0.04 -0.01 0.05 -0.01 0.00 0.01 -0.01 0.01 -0.07 0.11 -0.05 -0.00 -0.07 0.02 0.12 0.02 0.01 -0.05 -0.03 -0.00 -0.06 -0.08 0.04 -0.06 -0.01 0.01 -0.06 -0.11 0.02 -0.02 0.20 -0.09 0.04 0.01 0.00 -0.07 -0.12 -0.05 0.02 -0.02 -0.02 0.07 0.11 0.03 0.06 -0.06 -0.01 0.02 -0.01 0.01 0.03 -0.01 -0.01 -0.05 0.08 0.02 0.03 0.02 0.05 0.03 -0.00 0.00 0.04 0.01 0.03 -0.09 -0.05 0.05 -0.04 -0.09 0.07 -0.03 -0.06 0.02 -0.22 -0.04 0.01 -0.07 -0.14 0.03 -0.06 -0.08 0.03 -0.15 0.46 -0.02 0.10 0.22 -0.35 0.01 -0.08 -0.19 -0.22 -0.18 -0.08 -0.01 -0.11 0.06 0.10 0.20 0.02 0.09 -0.15 -0.03 -0.12 0.13 0.03 0.02 0.04 0.06 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 -0.01 0.02 0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.06 -0.02 -0.08 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 -0.02 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.00 0.01 0.04 -0.02 0.10 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.04 0.04 -0.16 0.13 -0.08 -0.09 -0.03 0.02 -0.00 -0.00 0.01 -0.02 -0.35 0.03 0.49 0.49 0.03 0.06 -0.30 -0.10 -0.45 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 -0.16 0.10 0.00 -0.15 0.10 0.04 0.09 -0.05 0.12 0.57 -0.35 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.04 0.00 -0.00 -0.02 -0.02 -0.02 -0.03 0.01 -0.02 0.00 0.09 -0.04 0.00 -0.00 0.01 0.02 0.00 0.01 0.00 0.07 -0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.12 -0.05 0.04 -0.13 0.01 0.01 0.01 -0.01 0.00 0.09 -0.06 0.01 -0.10 -0.01 0.01 -0.00 -0.07 0.03 -0.07 -0.00 -0.01 -0.04 -0.02 0.01 0.02 -0.13 0.02 -0.11 -0.04 -0.11 -0.04 -0.01 -0.04 -0.02 -0.01 -0.03 -0.10 -0.24 -0.25 0.04 0.10 0.34 0.03 -0.05 0.04 0.06 0.03 0.02 0.03 0.03 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.12 -0.10 0.00 -0.14 -0.02 0.02 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.02 -0.03 0.06 0.02 0.03 -0.01 0.06 0.05 -0.06 -0.09 -0.01 -0.13 0.02 -0.14 0.05 -0.00 -0.03 -0.02 0.03 -0.12 0.15 -0.08 -0.02 0.05 -0.01 0.02 -0.01 0.02 0.16 0.16 0.09 -0.00 -0.00 -0.00 0.04 -0.05 -0.06 0.03 -0.13 -0.06 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.08 0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.27 0.02 -0.02 -0.16 -0.05 0.06 -0.03 -0.08 0.06 -0.09 -0.04 -0.02 -0.16 0.10 -0.12 -0.08 0.10 -0.09 -0.06 0.12 0.01 0.01 0.05 -0.08 0.22 -0.15 0.21 0.33 0.30 0.15 0.25 0.31 0.11 0.05 -0.03 -0.08 0.05 -0.17 -0.07 -0.04 -0.06 0.06 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.01 0.01 -0.06 0.00 -0.02 0.07 0.01 -0.01 -0.07 0.10 0.05 0.03 -0.02 0.09 0.03 -0.01 -0.11 0.01 -0.03 0.04 0.09 -0.04 -0.14 0.02 0.15 0.17 0.00 -0.04 -0.02 -0.03 -0.02 0.08 -0.01 -0.02 0.04 -0.02 -0.05 0.00 0.05 -0.05 -0.07 0.02 0.02 -0.09 0.03 -0.03 -0.05 0.02 -0.02 -0.06 0.01 -0.05 -0.04 0.00 -0.01 0.01 0.00 0.03 0.02 -0.01 0.01 0.04 -0.03 0.03 0.04 0.28 -0.21 -0.17 0.03 0.07 -0.35 -0.09 0.40 0.10 0.17 0.19 0.39 0.05 -0.04 0.07 -0.09 -0.04 -0.03 -0.03 -0.13 0.03 -0.14 -0.04 0.14 0.00 -0.04 -0.04 -0.08 -0.03 0.01 -0.01 -0.08 0.06 0.03 0.05 -0.10 0.03 -0.05 -0.05 -0.01 -0.00 0.06 0.02 0.03 0.06 0.01 0.04 0.07 0.01 -0.03 0.02 0.02 0.02 -0.02 0.10 -0.01 0.02 -0.10 0.04 0.01 -0.04 0.08 0.01 -0.15 0.05 -0.12 0.09 -0.05 -0.03 -0.01 -0.13 -0.00 0.11 0.06 0.06 -0.12 0.11 -0.06 0.14 0.03 0.09 -0.16 -0.08 0.07 -0.03 0.01 -0.03 -0.03 0.05 -0.03 -0.08 0.03 0.02 0.07 -0.02 -0.03 0.06 -0.14 -0.03 -0.03 -0.01 0.03 -0.02 0.04 -0.00 -0.01 -0.05 -0.00 -0.01 -0.03 0.00 -0.00 0.02 -0.02 0.04 -0.02 -0.01 0.15 0.17 0.09 0.14 0.11 0.09 -0.11 0.20 -0.11 -0.03 0.13 0.01 0.17 0.07 0.11 0.15 0.08 0.11 -0.02 -0.31 0.02 -0.32 -0.11 0.28 -0.08 0.23 -0.08 -0.11 -0.04 -0.06 -0.09 -0.04 -0.06 0.09 0.03 -0.04 0.09 -0.22 -0.03 -0.07 -0.02 0.01 -0.04 -0.02 -0.03 -0.04 -0.00 -0.03 -0.05 0.13 -0.09 -0.11 -0.10 0.05 0.27 -0.03 0.06 -0.11 -0.02 -0.05 -0.04 -0.00 0.01 0.11 -0.06 0.14 -0.02 0.03 -0.02 0.01 0.07 0.02 0.08 -0.07 -0.17 -0.07 -0.07 0.05 -0.03 0.00 -0.07 -0.08 -0.08 -0.06 0.01 -0.03 0.05 0.03 0.00 0.02 -0.10 0.07 0.09 -0.02 0.05 -0.01 -0.01 0.08 -0.01 -0.06 0.08 0.07 -0.06 0.05 0.08 0.01 0.06 0.02 -0.02 -0.04 -0.03 -0.00 -0.01 -0.05 0.09 -0.06 -0.07 0.28 -0.33 -0.24 -0.00 0.03 -0.45 -0.18 -0.08 0.10 -0.05 -0.07 0.05 0.02 0.00 0.02 -0.14 -0.02 -0.09 -0.10 -0.08 -0.06 -0.05 -0.07 -0.03 0.06 -0.10 0.03 0.02 0.09 0.05 0.06 0.01 0.09 -0.02 0.06 -0.03 -0.02 0.10 -0.02 0.02 0.05 0.03 -0.04 -0.04 -0.10 -0.04 -0.05 -0.09 -0.07 0.18 -0.11 -0.15 -0.15 0.10 0.07 -0.02 -0.00 0.13 0.01 0.03 0.04 0.01 -0.00 -0.10 0.06 -0.12 0.01 -0.03 0.01 -0.00 -0.07 -0.01 -0.08 0.07 0.16 0.09 0.10 -0.02 0.02 -0.02 0.07 0.09 0.08 0.04 -0.01 0.03 -0.04 -0.03 -0.02 -0.02 0.11 -0.08 -0.08 0.01 -0.06 0.00 0.00 -0.07 0.01 0.05 0.02 -0.13 0.00 -0.14 -0.03 -0.00 -0.06 -0.02 0.04 0.06 0.01 0.02 -0.02 0.06 0.00 0.05 0.07 -0.29 0.32 0.23 -0.01 -0.04 0.43 0.17 0.17 -0.09 0.11 0.10 0.03 -0.03 -0.02 -0.03 0.12 0.01 0.08 0.11 0.09 0.05 0.06 0.07 0.01 -0.06 0.07 -0.03 -0.02 -0.10 -0.05 -0.06 -0.02 -0.09 0.01 -0.06 0.03 0.01 -0.09 0.02 -0.01 -0.06 -0.03 0.09 0.06 0.08 0.07 0.03 0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.02 0.02 0.03 -0.07 -0.11 0.00 0.05 0.03 0.02 0.03 0.00 -0.02 -0.02 -0.02 0.00 -0.04 0.00 -0.07 0.02 0.06 0.08 0.15 0.05 -0.03 -0.05 0.01 0.06 -0.04 -0.15 0.01 0.02 0.00 -0.03 -0.07 -0.01 0.01 0.09 0.14 -0.01 -0.05 -0.02 -0.01 -0.03 0.00 0.00 0.10 0.15 -0.00 0.09 0.16 0.00 -0.05 -0.01 0.01 -0.03 -0.05 0.01 -0.04 -0.05 0.00 -0.09 -0.14 -0.19 0.13 0.09 -0.04 -0.05 0.20 -0.12 0.48 -0.03 0.31 0.21 0.34 -0.07 -0.07 -0.04 0.01 -0.04 0.02 0.02 0.01 -0.14 0.00 -0.05 -0.21 -0.04 -0.04 -0.02 -0.02 -0.10 -0.02 -0.04 -0.06 -0.04 -0.02 -0.07 -0.00 -0.01 -0.03 0.01 0.01 -0.06 -0.01 0.03 -0.08 -0.12 0.03 -0.08 -0.12 -0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.05 0.01 -0.00 0.07 -0.04 -0.03 -0.11 0.22 0.13 -0.11 0.02 -0.03 -0.00 -0.02 0.06 -0.02 -0.04 -0.03 0.11 0.02 -0.11 0.02 -0.15 -0.08 0.06 0.02 -0.00 0.09 -0.01 -0.05 -0.06 0.03 0.04 -0.00 0.03 0.00 0.07 0.01 0.04 -0.01 -0.05 0.06 -0.02 -0.04 0.05 0.04 0.04 0.03 0.02 0.00 0.06 -0.02 -0.05 -0.01 0.04 0.01 -0.02 0.02 -0.03 0.00 -0.01 -0.02 -0.04 0.32 -0.11 -0.14 0.09 0.20 -0.31 0.14 -0.40 -0.01 -0.09 -0.18 -0.35 0.12 0.04 0.09 -0.04 0.02 -0.01 -0.00 0.11 -0.03 0.23 0.02 -0.15 -0.01 0.08 -0.02 -0.05 0.04 0.00 -0.02 -0.02 0.03 -0.01 -0.08 0.07 -0.01 -0.06 0.07 -0.02 -0.04 -0.05 0.06 -0.02 -0.02 0.06 -0.03 -0.02 0.11 -0.14 0.10 -0.16 -0.10 0.06 -0.01 -0.05 0.03 -0.01 -0.04 0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.07 0.30 -0.18 0.07 0.29 -0.20 0.08 0.33 -0.21 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.09 0.42 -0.25 0.27 0.36 -0.23 0.02 -0.03 0.03 0.04 0.03 -0.01 0.10 -0.02 0.00 -0.14 0.05 0.05 0.02 0.26 0.03 0.19 0.07 0.04 -0.08 -0.01 0.04 -0.00 -0.05 -0.04 -0.03 0.05 -0.03 0.18 0.05 -0.06 -0.05 -0.06 -0.02 0.13 -0.00 -0.03 0.08 0.10 -0.01 -0.03 -0.11 -0.01 -0.15 0.00 -0.05 -0.07 -0.16 0.08 -0.09 -0.03 0.10 -0.11 -0.11 -0.10 -0.08 -0.01 -0.16 0.00 -0.13 -0.05 -0.11 -0.02 0.02 -0.08 0.06 -0.04 -0.02 0.08 0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.02 0.06 0.10 -0.03 0.29 0.08 -0.01 -0.08 -0.11 -0.03 -0.09 -0.10 -0.03 0.26 -0.02 0.03 0.15 0.00 0.05 -0.04 -0.09 -0.03 -0.05 -0.13 -0.02 -0.04 -0.12 -0.02 -0.10 -0.26 0.18 -0.09 -0.01 0.18 0.05 -0.16 -0.11 -0.17 0.03 -0.00 -0.16 0.04 -0.02 0.00 -0.01 -0.02 -0.00 0.02 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.21 0.34 0.03 -0.22 -0.33 0.00 -0.00 -0.00 0.00 -0.07 -0.11 -0.00 0.08 0.12 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.29 -0.47 -0.02 0.32 0.48 -0.01 0.02 -0.02 -0.02 -0.01 -0.00 -0.05 0.00 -0.00 0.04 0.01 0.02 0.06 0.06 -0.08 0.18 0.08 0.08 -0.02 0.01 0.01 -0.00 -0.03 -0.02 -0.01 0.07 -0.02 -0.16 0.05 -0.10 -0.03 -0.04 -0.02 -0.16 0.01 0.06 0.09 0.08 -0.01 -0.02 -0.08 -0.01 0.06 -0.05 0.01 -0.02 -0.06 0.03 -0.04 -0.02 0.03 0.04 0.02 0.03 0.08 -0.02 0.09 0.00 -0.06 -0.01 0.04 0.03 0.01 0.09 -0.03 0.04 0.03 -0.03 -0.07 -0.02 0.05 -0.03 -0.04 0.00 -0.01 -0.09 -0.29 0.04 -0.38 -0.01 -0.35 -0.06 -0.08 -0.04 -0.07 -0.09 -0.04 0.02 -0.25 0.01 -0.40 -0.04 0.26 -0.04 -0.05 -0.02 -0.04 -0.10 -0.02 -0.04 -0.10 -0.02 -0.04 -0.12 0.03 -0.04 -0.02 0.05 0.01 -0.07 -0.02 0.05 0.04 0.06 0.15 0.00 0.06 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.08 -0.14 0.04 0.01 0.18 0.10 0.04 -0.01 0.07 0.00 -0.04 0.03 -0.03 0.20 -0.02 0.05 -0.01 -0.03 -0.00 -0.05 -0.00 0.07 -0.01 -0.03 -0.04 0.03 0.16 -0.04 -0.10 -0.02 -0.02 0.00 0.02 0.04 0.04 -0.18 0.03 -0.03 -0.14 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.09 -0.03 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.03 0.03 0.05 0.14 -0.04 -0.02 0.27 -0.06 0.05 -0.29 0.11 0.01 -0.03 -0.33 -0.06 -0.11 -0.06 -0.04 -0.12 -0.03 0.08 -0.00 -0.02 0.10 -0.01 -0.02 -0.08 0.02 -0.04 -0.08 -0.15 -0.04 -0.09 -0.17 -0.05 0.05 0.08 -0.33 0.03 -0.05 -0.37 -0.02 0.00 0.22 -0.05 -0.02 -0.06 -0.01 -0.02 -0.05 -0.03 -0.05 0.03 -0.00 -0.05 0.03 0.01 0.04 -0.02 -0.05 -0.19 0.13 0.01 -0.00 -0.02 0.03 0.04 0.02 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.04 -0.01 -0.02 -0.00 -0.01 -0.00 -0.01 -0.00 -0.03 -0.03 0.04 0.02 0.03 0.01 -0.01 -0.02 -0.00 0.05 0.19 -0.15 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.28 0.13 -0.04 -0.20 0.18 -0.14 0.00 -0.01 0.01 0.28 0.00 0.04 -0.26 0.08 -0.04 -0.02 -0.13 0.01 0.01 0.03 -0.01 -0.01 0.04 -0.02 -0.02 -0.06 0.02 -0.03 -0.01 -0.06 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 0.02 0.06 0.11 -0.06 -0.04 -0.07 -0.02 -0.00 -0.01 -0.02 -0.03 -0.01 -0.02 -0.04 -0.01 -0.00 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 -0.02 0.02 0.44 -0.07 0.17 -0.46 0.06 0.05 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.03 -0.00 -0.02 -0.00 -0.03 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.06 0.01 -0.02 -0.00 0.00 -0.00 -0.04 -0.03 -0.05 0.01 -0.00 -0.01 0.00 0.00 0.00 0.02 0.09 0.12 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.06 0.01 -0.01 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 0.08 -0.08 -0.13 0.03 -0.09 -0.11 -0.00 0.20 0.32 -0.01 -0.01 0.00 -0.00 -0.03 0.00 -0.10 0.04 -0.02 -0.04 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.05 -0.04 -0.08 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.13 -0.34 -0.49 0.07 -0.34 -0.49 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 0.02 -0.02 0.10 0.01 0.03 -0.09 -0.07 -0.01 -0.03 0.27 -0.00 0.05 -0.09 0.02 -0.14 0.01 -0.01 0.05 -0.09 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.07 -0.05 0.00 0.01 0.05 0.01 0.00 0.00 0.00 -0.07 -0.00 -0.24 -0.05 0.04 -0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.03 0.17 0.02 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.09 -0.06 0.03 0.02 -0.24 0.10 -0.02 0.18 -0.15 -0.01 0.06 0.07 0.04 0.05 0.06 -0.00 0.07 0.02 0.13 -0.09 0.00 -0.12 -0.02 0.09 0.04 -0.04 0.02 0.04 0.08 0.02 0.05 0.09 0.03 -0.08 0.01 -0.42 -0.08 0.11 -0.33 0.07 -0.09 0.44 0.03 0.02 0.04 0.02 0.02 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 0.02 -0.06 0.02 0.06 0.05 -0.03 -0.02 0.01 -0.02 0.07 0.02 -0.00 0.27 0.01 -0.06 0.00 0.01 0.06 -0.13 -0.01 0.00 -0.00 0.02 0.01 -0.03 -0.00 -0.07 0.04 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.08 -0.01 0.03 -0.19 0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.04 -0.19 0.02 0.01 0.01 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.09 0.00 0.02 0.01 -0.15 0.10 -0.01 0.04 -0.11 -0.03 0.06 -0.08 0.01 0.01 0.04 -0.03 0.03 0.01 0.19 -0.12 -0.01 -0.10 -0.02 0.09 0.02 -0.03 0.01 0.02 0.03 0.01 0.02 0.04 0.02 -0.01 0.01 0.07 -0.04 0.09 -0.58 -0.02 0.07 -0.54 0.03 0.02 0.04 0.01 0.02 0.04 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.04 -0.00 -0.04 0.14 0.06 -0.15 -0.09 0.01 -0.02 -0.00 0.03 0.17 0.00 -0.04 0.11 -0.01 0.04 -0.01 -0.02 -0.13 0.22 0.02 -0.00 0.01 -0.05 -0.01 0.06 0.10 0.14 -0.06 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.02 -0.06 -0.05 -0.07 0.01 -0.10 -0.03 0.02 0.03 -0.02 0.02 0.03 -0.00 -0.07 -0.06 -0.04 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 0.02 0.01 0.16 -0.04 -0.03 -0.02 0.18 -0.17 0.00 -0.01 0.14 0.04 -0.11 0.23 0.00 0.01 -0.05 0.07 -0.03 -0.00 -0.36 0.22 0.03 0.18 0.04 -0.17 -0.02 0.05 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.05 -0.13 -0.04 -0.09 0.02 -0.50 0.01 -0.07 -0.16 -0.04 -0.04 -0.07 -0.02 -0.04 -0.07 0.02 -0.02 0.01 0.03 0.01 -0.01 0.07 -0.01 0.01 0.17 -0.09 -0.04 -0.02 0.01 0.02 0.02 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 -0.06 -0.00 0.03 0.08 -0.03 -0.01 0.00 -0.00 0.01 0.09 0.12 0.00 -0.05 0.00 0.00 0.01 0.00 0.07 -0.13 -0.18 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.10 0.13 0.10 -0.12 0.08 0.14 -0.00 0.02 0.00 -0.13 -0.01 -0.09 -0.14 -0.02 -0.07 -0.15 0.06 0.04 -0.09 0.01 0.01 0.02 -0.13 0.09 0.29 -0.24 0.01 -0.29 0.01 -0.26 0.02 0.00 0.05 -0.04 0.03 0.01 0.12 -0.14 0.05 -0.28 0.02 0.18 0.01 -0.03 0.01 0.01 0.03 0.01 0.02 0.02 0.02 -0.00 0.02 -0.01 0.00 0.02 0.01 0.00 0.01 -0.02 -0.11 -0.14 -0.27 -0.13 -0.16 -0.28 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 0.05 0.00 0.02 -0.03 -0.04 0.00 0.05 0.01 0.01 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.36 -0.11 0.04 -0.17 0.04 -0.33 0.01 0.02 -0.03 -0.01 0.02 -0.01 -0.16 0.23 -0.45 0.47 -0.25 -0.01 0.05 -0.03 -0.00 -0.03 -0.00 0.03 0.05 -0.01 -0.07 0.09 -0.22 -0.06 0.05 0.23 -0.12 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 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.03 -0.02 -0.01 -0.14 -0.01 -0.15 -0.18 -0.03 -0.12 -0.03 0.01 -0.17 0.01 0.03 0.00 -0.02 -0.01 -0.00 -0.01 0.03 -0.02 0.02 -0.00 0.04 0.01 -0.00 -0.02 0.54 -0.04 0.50 0.01 0.03 0.01 0.01 0.04 0.07 -0.09 -0.04 0.02 -0.09 0.06 -0.01 -0.01 -0.01 -0.04 -0.01 -0.03 -0.03 0.02 -0.02 0.02 -0.02 0.02 0.00 -0.02 -0.00 0.01 -0.03 -0.00 -0.01 0.08 0.02 0.01 -0.04 0.00 -0.06 0.05 -0.02 -0.02 -0.07 0.01 -0.08 -0.00 0.11 -0.12 0.19 -0.10 0.02 0.04 -0.03 -0.02 -0.04 -0.01 0.00 0.02 0.07 -0.04 0.02 -0.09 -0.03 0.01 0.11 -0.06 -0.12 -0.09 0.01 -0.09 0.09 0.31 0.09 -0.05 -0.12 -0.01 0.03 0.04 -0.01 0.02 0.04 0.01 -0.01 0.01 0.02 0.02 -0.00 0.05 -0.01 0.01 0.12 -0.05 -0.03 0.03 0.01 -0.00 0.01 -0.00 0.02 -0.00 0.01 0.02 -0.00 -0.00 -0.02 0.01 -0.02 0.00 -0.06 0.03 0.02 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.04 0.02 -0.06 0.00 0.00 -0.00 0.06 0.13 0.25 0.02 -0.01 0.07 -0.00 0.00 -0.04 -0.02 -0.02 -0.14 -0.05 -0.12 -0.08 0.00 -0.01 0.06 -0.06 0.08 -0.01 -0.09 -0.01 0.05 -0.14 0.00 -0.05 -0.01 -0.02 -0.00 0.01 -0.02 0.01 -0.02 -0.06 0.04 -0.17 0.00 -0.06 0.01 -0.01 0.03 -0.03 0.02 -0.00 -0.00 -0.08 -0.05 -0.13 -0.03 -0.01 -0.00 -0.01 0.01 0.00 0.03 0.01 0.00 -0.01 0.01 -0.01 0.07 -0.68 0.01 -0.03 0.13 -0.03 0.04 -0.42 -0.02 0.11 0.11 -0.04 0.07 0.14 0.00 -0.01 0.01 0.01 0.01 -0.00 0.02 -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 -0.00 0.02 0.00 -0.01 0.00 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.05 0.08 -0.00 0.01 -0.08 0.01 -0.01 0.05 -0.01 -0.00 -0.05 -0.02 -0.04 -0.03 -0.00 0.02 -0.08 -0.02 0.03 -0.00 -0.03 -0.01 0.02 -0.06 0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 0.00 -0.02 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.03 -0.02 -0.05 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.02 -0.11 0.78 -0.01 0.02 -0.22 0.02 -0.04 0.53 -0.01 0.04 0.04 -0.01 0.02 0.05 0.04 -0.12 0.08 -0.09 -0.10 0.06 -0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 0.08 0.33 -0.19 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.17 0.38 -0.26 0.32 0.30 -0.18 -0.00 0.00 0.01 -0.30 -0.08 0.03 0.24 -0.16 0.12 -0.02 -0.03 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 0.01 -0.02 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.06 0.00 -0.00 0.02 -0.00 0.01 -0.04 -0.18 -0.16 0.09 0.10 -0.20 0.15 -0.01 0.02 -0.01 -0.02 -0.01 0.01 -0.04 0.01 -0.01 0.04 -0.11 -0.13 0.02 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.06 0.01 0.08 0.09 0.10 -0.01 -0.00 -0.00 0.02 0.09 0.07 -0.01 0.01 -0.02 -0.00 0.01 -0.00 -0.07 0.08 0.09 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.11 0.01 0.02 0.06 -0.10 -0.00 -0.00 -0.01 -0.04 -0.12 0.10 0.03 0.14 -0.07 0.20 -0.03 0.02 0.00 -0.04 0.01 0.01 -0.06 0.01 0.43 -0.37 0.17 -0.34 -0.01 -0.30 0.01 0.03 0.01 0.02 0.02 0.01 0.04 -0.15 -0.04 -0.32 0.00 0.12 0.01 -0.05 0.01 0.02 0.03 0.01 0.02 0.04 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.12 -0.00 -0.00 0.03 -0.15 -0.06 0.02 -0.12 0.08 -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 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.06 -0.00 0.00 0.05 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.17 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.05 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.01 -0.00 -0.02 0.03 0.07 -0.12 0.89 0.02 -0.05 0.38 -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 0.01 0.02 0.02 -0.03 -0.03 -0.06 0.03 0.05 -0.00 0.05 -0.01 -0.00 -0.03 -0.00 -0.01 -0.10 0.11 -0.01 0.04 -0.05 -0.01 -0.00 -0.05 0.05 0.01 -0.04 -0.01 0.10 0.03 0.00 -0.00 -0.06 0.00 -0.01 -0.02 0.04 -0.00 -0.01 -0.02 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.03 -0.00 0.01 0.02 0.30 -0.28 0.07 -0.08 0.08 -0.23 -0.04 0.04 -0.03 -0.00 0.04 -0.05 -0.06 -0.21 0.05 0.03 0.35 0.07 0.18 -0.09 -0.02 -0.03 -0.01 0.07 -0.06 -0.21 0.19 0.00 0.45 0.11 -0.00 -0.24 0.18 0.02 -0.07 0.02 -0.01 -0.05 -0.03 -0.04 0.01 -0.04 -0.00 0.08 0.12 -0.01 0.12 0.19 -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 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.03 0.00 -0.00 0.02 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.00 0.03 0.04 -0.00 0.01 -0.00 0.00 -0.05 -0.06 0.01 -0.08 -0.13 0.00 0.04 0.07 -0.08 0.06 -0.02 0.02 -0.02 0.06 0.02 -0.02 0.02 -0.02 -0.01 -0.00 0.02 0.05 -0.01 -0.01 -0.09 -0.02 -0.04 0.01 -0.00 -0.01 -0.00 -0.01 0.02 0.05 -0.05 0.00 -0.11 -0.03 0.00 0.06 -0.04 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 0.02 -0.03 0.23 0.36 -0.05 0.47 0.70 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 -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 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.10 -0.00 0.00 0.04 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.13 0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.01 -0.03 0.00 -0.01 0.10 -0.60 -0.03 0.04 -0.24 0.04 -0.09 0.72 0.01 -0.06 -0.09 0.01 0.02 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.03 0.04 0.00 -0.02 -0.02 -0.00 0.00 -0.02 0.01 -0.08 -0.13 -0.00 0.04 0.07 -0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.00 0.01 -0.03 0.01 -0.01 0.08 -0.05 0.46 0.72 0.03 -0.25 -0.38 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.01 0.00 0.01 0.00 0.03 -0.05 0.01 0.01 -0.03 0.00 -0.00 0.02 0.00 -0.15 0.04 -0.02 -0.02 -0.01 -0.02 0.09 -0.04 0.05 0.01 0.01 -0.01 0.01 -0.05 -0.02 0.09 0.06 0.01 0.01 0.00 0.01 -0.03 -0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.02 -0.02 0.01 -0.01 0.03 -0.02 0.02 -0.00 0.00 0.08 -0.07 -0.05 -0.25 0.05 -0.25 -0.05 0.06 -0.04 -0.04 -0.01 0.07 -0.10 -0.36 -0.02 0.06 0.03 0.07 0.07 -0.03 -0.00 -0.04 0.00 0.04 -0.14 0.59 0.02 -0.21 0.09 -0.00 -0.17 -0.40 -0.03 -0.01 0.03 0.03 0.01 0.02 0.02 0.02 -0.01 -0.03 -0.04 -0.01 0.01 -0.03 0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.22 0.03 0.10 -0.01 -0.01 -0.00 0.02 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.05 0.03 0.01 -0.17 -0.06 -0.12 -0.03 0.02 -0.02 0.02 -0.08 -0.03 0.00 0.01 0.02 -0.03 -0.03 -0.00 0.07 -0.01 0.01 0.02 -0.00 0.01 -0.01 0.00 0.01 -0.04 -0.04 0.03 -0.02 0.06 -0.03 -0.00 -0.01 -0.01 -0.13 -0.14 0.08 -0.05 0.17 -0.11 0.12 -0.02 0.02 -0.01 0.04 0.01 0.08 0.04 0.07 -0.46 0.33 -0.18 0.16 0.02 0.25 0.02 0.10 0.00 -0.04 -0.01 -0.03 0.03 0.13 0.09 0.28 -0.01 -0.09 0.04 -0.19 -0.00 0.06 -0.03 0.00 0.05 0.10 0.01 0.01 0.00 -0.08 -0.01 -0.00 -0.02 -0.01 -0.01 0.06 -0.24 -0.07 0.04 -0.18 0.11 -0.12 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.16 -0.01 -0.03 -0.30 0.33 0.05 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.15 -0.19 -0.03 0.14 0.16 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.18 -0.29 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.01 0.01 0.02 0.00 0.01 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.01 -0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.06 0.01 0.01 0.02 0.01 0.01 0.00 0.01 0.30 0.13 0.06 0.28 -0.22 -0.09 0.15 -0.51 -0.11 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 -0.01 -0.03 -0.02 0.04 0.02 0.05 -0.02 -0.06 0.01 -0.09 0.00 0.02 0.04 0.00 0.04 0.14 0.10 0.03 -0.03 0.00 -0.05 0.05 -0.03 -0.07 -0.00 0.07 0.04 -0.13 -0.03 -0.02 -0.08 -0.07 -0.00 0.01 0.02 -0.10 0.01 0.01 0.06 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -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 0.36 0.19 0.13 -0.08 0.12 -0.14 0.11 0.02 -0.06 0.03 -0.03 0.05 -0.17 -0.11 -0.11 0.11 0.31 0.06 -0.24 0.11 0.05 0.01 0.02 -0.09 -0.05 -0.37 0.17 0.03 0.33 0.09 0.01 -0.24 0.16 -0.07 0.11 0.00 0.04 0.07 0.02 0.09 -0.01 0.00 -0.00 0.01 0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.05 0.03 0.02 -0.03 -0.06 -0.06 0.02 0.01 -0.05 0.01 0.01 0.02 0.00 0.02 0.10 0.00 -0.08 -0.01 0.10 0.00 0.03 -0.01 0.15 0.05 -0.14 0.01 -0.03 -0.04 -0.02 -0.04 0.00 -0.00 -0.02 -0.03 -0.08 -0.00 0.00 0.05 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.05 -0.01 0.06 0.18 0.03 -0.19 -0.07 0.19 -0.36 -0.06 0.14 0.04 0.09 0.03 -0.06 0.01 -0.02 0.51 -0.39 -0.19 -0.15 -0.03 0.32 0.02 -0.12 -0.01 0.03 -0.06 -0.00 0.02 0.04 -0.00 -0.06 0.05 0.03 0.05 0.01 0.01 0.08 -0.04 -0.02 0.01 -0.01 -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 -0.03 -0.06 -0.08 -0.03 -0.01 0.03 0.03 -0.12 -0.03 -0.02 0.06 0.01 -0.02 -0.05 -0.00 -0.01 0.12 -0.02 -0.04 -0.08 -0.04 0.02 0.12 0.01 0.06 0.11 0.09 0.00 -0.03 0.01 0.01 -0.11 0.00 -0.02 0.01 0.01 0.25 0.03 -0.02 -0.21 0.06 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.06 -0.01 0.02 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.01 0.11 -0.02 -0.06 0.01 -0.03 0.00 0.23 -0.21 -0.12 -0.08 0.38 0.01 0.13 -0.01 0.05 0.16 0.03 0.18 -0.11 0.04 -0.08 0.07 0.21 -0.01 -0.09 0.01 -0.02 -0.12 -0.00 -0.02 -0.17 0.01 0.26 0.01 0.02 -0.28 0.21 0.07 -0.28 0.13 0.02 0.02 0.02 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.08 -0.18 0.02 -0.00 -0.03 -0.01 0.02 0.07 0.01 -0.01 -0.00 0.01 0.02 -0.00 0.00 -0.02 0.02 -0.15 -0.01 -0.12 0.00 -0.04 -0.03 0.17 0.07 0.27 -0.00 0.05 0.01 -0.01 0.03 0.02 -0.04 0.02 0.02 -0.13 -0.02 0.01 0.11 -0.04 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.03 0.00 0.03 0.03 -0.02 0.02 -0.04 0.02 0.01 -0.00 0.00 -0.06 -0.17 -0.03 0.08 0.15 0.03 -0.28 0.27 -0.19 0.05 0.05 0.22 0.06 -0.01 0.07 -0.12 -0.10 -0.05 0.19 0.17 0.30 0.33 0.10 0.06 0.03 0.03 -0.05 0.02 -0.07 -0.02 0.01 0.13 -0.04 -0.15 -0.03 -0.04 0.16 -0.16 -0.04 0.16 -0.08 -0.01 0.03 0.05 -0.01 0.01 -0.04 0.04 -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 -0.03 0.02 0.02 0.00 0.00 -0.00 0.00 0.01 0.00 -0.10 -0.08 -0.05 0.02 0.02 -0.02 0.09 0.27 0.03 -0.02 -0.02 -0.00 -0.01 0.03 0.00 0.03 -0.21 0.04 0.00 -0.00 0.00 -0.08 -0.01 0.01 0.07 -0.02 -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 -0.20 -0.24 -0.10 -0.14 -0.09 -0.11 0.05 -0.01 -0.02 0.07 0.03 -0.10 0.20 0.41 0.13 0.12 0.36 0.06 -0.06 0.06 0.02 0.02 -0.01 -0.07 -0.00 -0.05 -0.02 -0.05 -0.37 -0.02 -0.05 -0.30 -0.03 -0.10 -0.06 -0.02 0.11 -0.12 -0.03 0.09 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 0.02 -0.01 -0.00 0.05 -0.00 0.01 -0.07 -0.00 0.09 -0.03 -0.01 -0.01 -0.05 -0.01 -0.08 0.08 0.03 -0.00 0.02 0.01 0.07 -0.08 0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.04 0.05 0.00 0.00 -0.06 0.04 0.03 0.06 -0.03 -0.10 -0.08 -0.00 0.02 0.04 -0.02 -0.00 -0.04 0.03 -0.02 0.00 -0.00 -0.02 0.01 0.01 -0.02 -0.07 -0.01 -0.10 -0.14 0.15 -0.09 0.06 -0.20 -0.01 0.02 -0.02 0.05 0.03 0.02 0.02 0.15 0.12 0.23 -0.04 -0.16 -0.01 0.01 0.02 -0.01 0.02 0.00 -0.01 -0.06 0.01 0.25 0.59 0.11 -0.17 0.41 0.07 -0.10 -0.08 -0.01 -0.07 0.10 -0.07 -0.11 -0.08 0.04 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.05 -0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.00 0.04 0.01 -0.05 -0.00 0.09 -0.03 -0.01 -0.02 0.01 0.02 0.06 -0.03 -0.04 0.03 -0.01 -0.02 -0.04 0.05 0.00 -0.00 0.04 0.00 -0.02 0.01 0.02 0.06 -0.01 0.02 -0.04 0.03 0.00 0.00 0.03 0.00 -0.01 0.14 -0.09 -0.07 -0.13 0.08 -0.09 -0.07 -0.00 -0.03 -0.09 0.05 0.01 0.09 -0.06 0.03 -0.01 0.01 -0.01 -0.18 -0.03 0.02 0.15 -0.02 0.05 0.05 -0.07 0.12 -0.01 0.05 0.10 0.02 0.10 -0.09 -0.01 -0.03 -0.04 -0.08 -0.06 -0.12 0.03 0.06 0.03 -0.04 -0.04 0.04 -0.07 -0.01 0.02 0.12 -0.02 0.17 0.54 0.08 -0.09 0.29 0.05 -0.01 -0.13 -0.02 0.19 -0.24 0.17 0.30 0.18 -0.10 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.07 0.02 -0.03 -0.01 0.01 0.01 0.02 0.04 -0.05 -0.01 0.02 0.00 -0.04 0.02 0.00 0.02 -0.04 -0.03 -0.11 0.09 0.08 -0.04 0.03 0.04 0.11 -0.09 0.03 0.01 -0.07 -0.02 0.03 -0.02 -0.02 0.04 -0.01 -0.01 0.05 -0.02 -0.01 -0.02 -0.00 0.00 -0.01 0.11 -0.07 -0.06 -0.10 0.07 0.04 0.03 0.00 -0.01 -0.06 0.04 0.02 0.06 -0.04 0.03 -0.00 0.01 -0.01 0.22 0.05 -0.04 -0.22 0.02 -0.16 -0.17 0.24 -0.21 0.06 -0.20 -0.13 -0.01 -0.13 0.14 0.02 0.04 0.05 0.15 0.12 0.29 -0.06 -0.18 -0.05 0.05 0.06 -0.06 0.10 0.01 -0.03 -0.18 0.03 -0.06 -0.31 -0.03 -0.01 -0.05 -0.01 -0.12 0.14 0.02 0.16 -0.19 0.12 0.25 0.13 -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 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.09 -0.01 0.00 -0.02 -0.00 -0.03 -0.01 0.00 0.01 0.03 -0.01 0.03 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.08 0.01 -0.09 -0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.15 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 0.02 -0.02 0.00 -0.02 0.03 0.03 0.01 0.08 0.02 0.05 0.00 0.01 0.01 0.02 -0.01 -0.01 0.00 -0.09 0.03 0.04 0.09 0.01 0.03 0.03 0.04 0.13 0.43 0.07 -0.05 -0.20 -0.01 0.72 -0.36 -0.08 0.02 -0.02 0.01 0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 0.01 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.14 0.02 -0.10 -0.01 -0.00 0.00 0.15 -0.08 0.11 0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.10 0.03 -0.08 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -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 0.00 -0.09 0.10 -0.08 -0.11 0.03 -0.05 -0.03 -0.01 0.02 -0.02 -0.00 -0.01 0.26 0.12 0.13 0.29 0.12 0.19 0.00 0.02 0.02 0.02 -0.00 -0.01 0.04 -0.50 0.08 0.23 0.33 0.06 0.16 0.28 0.18 -0.05 -0.15 -0.02 0.01 0.04 0.00 -0.19 0.10 0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.02 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.02 0.00 -0.03 0.01 -0.01 0.00 0.02 -0.01 0.02 -0.01 -0.01 0.02 0.01 0.01 -0.00 -0.01 0.03 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.07 0.11 -0.08 -0.12 -0.08 0.05 -0.01 -0.01 -0.00 0.00 0.11 -0.07 -0.05 -0.10 0.06 0.30 -0.04 0.05 -0.02 0.06 0.01 -0.01 -0.09 0.01 -0.03 0.01 0.01 0.04 -0.02 0.03 -0.04 0.01 -0.04 0.05 -0.00 0.01 -0.02 -0.06 -0.06 -0.03 0.01 0.05 -0.02 0.01 0.02 -0.02 0.04 0.00 -0.01 -0.05 0.01 0.01 0.06 0.01 0.01 -0.00 -0.00 0.03 -0.04 -0.01 -0.37 0.39 -0.28 -0.56 -0.27 0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.03 0.02 -0.02 -0.05 -0.09 0.07 0.01 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.07 0.09 0.03 0.12 -0.05 0.06 -0.01 -0.08 -0.00 -0.09 0.01 0.03 -0.09 -0.05 -0.05 0.01 0.05 0.01 -0.00 -0.01 0.05 -0.01 -0.01 -0.06 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.01 0.01 0.06 0.04 0.00 -0.00 0.02 -0.01 -0.01 -0.01 0.01 0.05 -0.01 0.01 0.08 -0.33 -0.02 0.03 0.44 -0.08 0.11 -0.11 0.04 -0.13 0.08 -0.19 0.18 -0.02 0.19 -0.26 0.02 -0.08 -0.03 0.17 0.13 0.07 -0.08 -0.29 0.08 -0.04 -0.11 0.07 -0.22 -0.02 0.02 0.25 -0.08 -0.00 -0.16 -0.01 -0.09 0.06 0.02 -0.01 0.09 0.01 -0.06 0.06 -0.04 -0.08 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.01 0.02 0.01 0.03 0.19 -0.07 -0.02 -0.15 -0.01 -0.09 0.02 0.01 -0.06 -0.10 0.06 -0.03 -0.07 0.05 0.05 -0.00 -0.07 0.00 0.09 -0.01 0.03 -0.05 -0.02 -0.03 0.00 0.05 0.01 -0.00 0.01 0.06 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 0.08 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.11 -0.09 0.06 -0.11 0.01 -0.15 -0.29 0.01 0.13 0.31 -0.01 -0.04 0.12 -0.08 0.14 -0.12 0.10 -0.04 -0.15 -0.18 -0.22 0.13 0.12 0.38 0.06 0.01 -0.09 0.05 -0.16 -0.01 0.00 0.17 -0.07 0.04 -0.10 -0.02 -0.13 0.35 0.05 -0.08 0.17 0.02 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.01 0.04 0.08 0.04 -0.11 -0.02 0.14 0.01 0.10 0.01 -0.01 -0.05 -0.01 0.06 -0.04 -0.01 0.06 0.07 -0.01 -0.10 0.02 -0.02 -0.00 0.01 -0.05 0.00 -0.05 0.00 0.08 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.24 0.12 0.11 -0.20 -0.10 -0.19 0.03 0.01 0.01 -0.22 -0.05 0.10 0.08 -0.24 0.15 -0.14 0.25 -0.03 -0.00 0.02 0.01 0.01 -0.03 -0.03 0.10 -0.01 -0.15 0.09 -0.26 -0.01 0.00 0.27 -0.10 0.03 0.13 0.02 0.16 -0.50 -0.07 0.02 -0.11 -0.01 0.02 -0.01 0.01 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 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.11 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.05 0.04 -0.12 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 0.01 0.03 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -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 -0.55 0.32 -0.24 0.67 0.15 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.02 -0.00 -0.01 -0.01 0.01 0.03 0.01 -0.04 -0.01 -0.06 -0.01 -0.07 -0.04 0.00 0.01 -0.00 -0.00 -0.01 -0.03 0.02 0.02 -0.01 -0.03 -0.00 -0.04 -0.01 -0.02 0.10 0.04 -0.02 0.00 0.03 -0.06 0.01 -0.01 0.00 0.02 0.00 0.08 0.01 -0.01 -0.03 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.01 0.00 0.02 0.01 -0.00 0.01 -0.01 0.01 0.02 -0.00 0.00 0.06 0.09 0.03 -0.10 -0.19 -0.06 0.23 0.09 -0.16 -0.28 -0.08 0.21 -0.02 -0.13 0.01 0.00 0.13 0.01 0.33 0.16 0.26 -0.29 -0.11 -0.29 0.04 -0.00 -0.05 0.03 -0.09 -0.00 -0.01 0.08 -0.04 -0.05 -0.12 -0.02 -0.07 0.43 0.06 0.07 -0.02 -0.01 0.11 -0.05 0.04 0.10 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.17 0.03 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.02 0.01 -0.00 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.01 0.03 -0.01 0.03 -0.01 0.03 0.01 -0.01 0.00 0.01 0.27 -0.03 0.04 -0.00 0.02 0.00 0.03 0.00 -0.00 0.12 -0.03 0.03 0.12 -0.01 0.01 -0.02 -0.00 0.00 -0.08 -0.04 0.02 -0.06 0.06 -0.04 -0.06 0.01 -0.01 0.01 0.05 0.01 -0.04 -0.09 -0.03 0.03 0.01 -0.01 -0.15 -0.03 0.09 -0.02 -0.07 -0.00 0.01 0.06 0.01 -0.00 0.02 0.02 -0.20 -0.07 -0.21 0.02 -0.01 -0.02 0.01 -0.04 -0.00 -0.00 0.04 -0.01 -0.07 -0.13 -0.01 -0.07 0.27 0.04 0.14 -0.10 -0.02 -0.47 0.21 -0.17 -0.51 -0.07 0.01 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 -0.02 0.01 0.00 -0.04 0.01 0.14 0.08 -0.01 -0.01 -0.06 -0.01 0.00 0.01 -0.01 -0.02 0.04 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.00 -0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.06 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.04 0.13 0.03 -0.02 -0.06 -0.01 0.04 0.01 -0.02 0.05 0.05 -0.13 -0.05 -0.12 -0.02 0.04 0.14 0.03 -0.26 -0.10 -0.19 0.30 0.07 0.22 0.03 -0.00 -0.04 0.02 -0.07 -0.00 -0.01 0.06 -0.03 -0.20 -0.35 -0.04 -0.19 0.46 0.06 0.34 -0.26 -0.05 0.05 -0.02 0.02 0.06 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 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 0.08 0.42 -0.26 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.33 -0.18 0.09 0.22 -0.25 0.18 -0.00 0.00 0.00 0.25 -0.20 0.15 -0.32 -0.13 0.06 0.09 0.35 -0.22 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.03 0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 0.02 0.00 0.02 -0.01 -0.00 0.07 -0.08 0.07 -0.05 -0.06 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.00 0.06 -0.02 0.12 0.04 -0.01 0.03 -0.00 -0.00 -0.02 -0.02 0.03 0.04 -0.05 0.01 -0.01 0.00 0.00 -0.03 0.02 0.01 0.01 -0.06 -0.04 0.02 -0.00 -0.03 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.08 0.01 0.01 -0.00 0.00 -0.00 -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 -0.00 0.06 -0.04 0.03 -0.01 0.08 -0.03 -0.36 -0.08 0.22 0.18 -0.03 0.02 0.15 0.24 0.08 -0.12 -0.23 -0.08 0.41 0.14 0.30 -0.38 -0.06 -0.20 -0.03 0.01 0.05 -0.03 0.10 0.00 0.01 -0.08 0.03 -0.09 -0.15 -0.02 -0.10 0.04 0.01 0.12 -0.08 -0.02 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 0.04 0.03 -0.05 -0.12 0.06 0.02 -0.01 -0.01 -0.00 -0.04 -0.00 0.05 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.01 -0.02 -0.00 0.02 -0.04 0.00 0.04 -0.00 -0.05 -0.01 -0.00 -0.00 0.07 0.07 0.00 0.10 -0.06 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.06 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.20 -0.01 0.02 0.22 -0.03 0.11 0.03 -0.07 -0.24 -0.03 0.14 0.25 0.43 0.14 -0.16 -0.36 -0.10 -0.15 -0.05 -0.10 0.10 0.00 0.03 -0.06 0.03 0.09 -0.07 0.16 0.00 0.01 -0.15 0.05 -0.03 -0.17 -0.02 -0.00 0.25 0.02 0.24 -0.22 -0.03 0.02 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.03 0.03 0.05 0.04 -0.04 0.14 -0.05 -0.02 -0.00 -0.01 -0.00 -0.02 -0.01 0.03 -0.04 0.01 0.02 -0.03 -0.03 -0.00 0.04 -0.03 -0.01 -0.02 0.06 0.00 0.03 0.00 -0.02 0.01 -0.00 -0.00 -0.09 -0.07 -0.00 -0.09 0.07 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.06 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.11 0.01 -0.02 0.09 -0.04 0.40 0.15 -0.28 -0.38 -0.05 0.19 0.21 0.33 0.13 -0.07 -0.17 -0.05 -0.23 -0.08 -0.16 0.14 -0.02 0.02 -0.04 0.05 0.05 -0.06 0.09 -0.00 -0.00 -0.09 0.01 -0.01 0.12 0.02 -0.01 -0.16 -0.01 -0.21 0.19 0.03 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.05 0.03 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.05 -0.02 -0.02 -0.00 0.01 -0.00 -0.06 -0.08 -0.06 -0.01 0.01 -0.00 -0.00 0.02 0.01 0.05 -0.01 0.03 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 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.35 0.49 0.15 0.05 0.08 0.08 -0.02 -0.03 0.03 0.15 0.03 -0.11 0.30 0.44 0.17 0.15 0.34 0.08 0.06 0.01 0.04 0.02 0.01 0.02 -0.00 0.19 -0.03 -0.11 0.02 0.02 -0.03 -0.01 -0.12 0.02 0.04 0.00 0.02 0.01 -0.00 -0.03 0.02 0.00 -0.01 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 0.08 -0.00 0.01 0.00 -0.00 0.02 0.02 0.00 -0.01 -0.04 -0.04 -0.01 -0.03 0.01 -0.05 -0.04 0.01 -0.00 -0.01 -0.00 0.01 -0.06 -0.02 0.01 -0.01 0.03 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.03 -0.03 0.00 -0.00 -0.00 0.00 -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 0.00 -0.15 -0.25 -0.11 0.33 0.46 0.23 0.15 0.08 -0.12 -0.13 -0.05 0.12 -0.12 -0.07 -0.09 0.35 0.43 0.18 0.07 -0.04 0.02 -0.06 -0.02 -0.08 -0.01 0.10 -0.01 -0.05 -0.04 0.01 -0.00 0.08 -0.06 -0.01 -0.08 -0.01 -0.04 -0.01 0.00 0.09 -0.06 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.01 0.02 0.02 -0.01 -0.05 0.00 0.17 0.02 -0.13 -0.15 -0.01 -0.01 -0.00 -0.01 0.06 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.02 0.02 -0.05 -0.02 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.11 -0.03 0.00 0.13 0.11 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.15 -0.10 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.16 -0.05 0.16 0.27 0.12 -0.41 -0.02 0.23 -0.19 -0.04 0.01 -0.07 -0.05 -0.06 0.08 0.11 0.05 -0.09 -0.02 -0.03 -0.01 0.00 -0.03 -0.02 0.04 0.00 -0.01 0.01 0.01 0.02 0.05 -0.01 0.03 0.37 0.05 0.09 0.28 0.02 -0.35 0.19 0.04 0.02 -0.01 0.01 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.04 0.00 -0.02 -0.03 -0.00 -0.04 -0.04 -0.01 -0.10 -0.00 0.05 0.02 0.05 0.02 -0.04 0.01 -0.04 0.00 -0.03 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.02 0.02 0.00 0.02 0.01 -0.01 0.02 -0.02 0.01 0.02 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.16 0.08 0.04 0.15 0.24 0.13 0.52 -0.08 -0.21 0.44 0.09 -0.10 -0.09 -0.14 -0.02 -0.11 -0.22 -0.08 0.36 0.01 0.15 0.15 0.05 0.08 -0.02 -0.02 0.01 0.05 0.02 -0.00 0.03 0.00 0.06 0.00 0.05 0.00 0.02 0.04 0.00 -0.05 0.02 0.00 -0.07 0.03 -0.02 -0.08 -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 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.02 0.04 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.02 -0.14 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.12 0.09 0.03 0.04 0.00 0.07 -0.03 0.01 -0.00 -0.07 -0.01 0.05 -0.07 -0.09 -0.04 -0.10 -0.12 -0.05 -0.09 -0.02 -0.05 -0.05 -0.02 -0.04 -0.17 0.48 -0.14 0.07 0.50 0.21 0.25 0.48 -0.06 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.02 -0.00 -0.02 0.01 0.04 0.00 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.01 -0.07 0.04 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.14 0.06 -0.05 0.14 0.04 -0.01 -0.00 0.01 0.00 0.15 0.01 0.00 -0.14 0.04 -0.04 -0.03 -0.14 0.09 0.22 0.20 0.06 0.12 0.12 0.14 -0.05 0.03 -0.00 -0.09 -0.02 0.06 -0.06 -0.10 -0.02 -0.06 -0.11 -0.05 -0.11 -0.04 -0.07 -0.08 -0.02 -0.08 0.03 -0.12 0.02 0.03 -0.11 -0.05 -0.04 -0.11 0.05 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.29 0.35 -0.24 0.50 0.26 -0.14 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.02 -0.00 0.01 0.01 0.00 -0.06 -0.08 -0.05 0.03 -0.01 -0.04 0.03 0.07 0.01 0.03 -0.00 0.02 0.01 0.01 -0.00 -0.01 0.04 -0.01 0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.03 0.02 -0.06 0.01 -0.01 -0.01 0.01 0.00 -0.04 0.00 -0.01 0.04 -0.02 0.02 0.02 0.04 -0.03 0.40 0.37 0.11 0.23 0.24 0.26 -0.10 0.05 0.00 -0.20 -0.04 0.12 -0.11 -0.18 -0.04 -0.12 -0.21 -0.09 -0.21 -0.07 -0.13 -0.15 -0.04 -0.14 0.05 -0.18 0.03 0.05 -0.16 -0.07 -0.06 -0.16 0.08 0.01 -0.01 -0.00 -0.02 0.00 0.00 0.01 0.00 -0.00 0.15 -0.14 0.10 -0.09 -0.07 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.01 0.02 0.02 -0.02 -0.03 0.00 -0.04 -0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.09 0.02 0.01 0.01 0.02 0.01 -0.12 -0.01 -0.02 -0.00 0.06 0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.04 0.02 -0.01 0.03 -0.03 0.02 -0.02 0.01 0.00 -0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 0.00 -0.00 0.08 0.02 0.01 0.09 0.14 0.08 -0.26 0.13 0.11 -0.42 -0.08 -0.04 -0.04 -0.05 -0.03 -0.02 -0.04 -0.01 0.33 0.05 0.23 0.57 0.14 0.27 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.02 -0.01 -0.04 0.00 0.01 -0.06 -0.01 0.03 -0.02 -0.00 -0.12 0.06 -0.05 -0.13 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.04 -0.03 0.04 0.09 -0.10 -0.13 -0.01 -0.08 -0.01 0.02 -0.02 -0.00 -0.04 0.04 0.01 -0.04 0.02 0.05 0.01 -0.00 0.01 0.03 0.01 0.02 -0.00 0.15 0.01 0.00 -0.00 -0.00 0.05 -0.01 0.01 0.01 0.05 0.01 -0.00 0.06 0.00 -0.03 -0.02 0.01 -0.02 0.03 -0.02 -0.03 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.22 -0.44 -0.11 0.18 0.17 0.34 -0.21 -0.08 0.18 0.29 0.07 -0.31 -0.06 0.04 -0.16 -0.10 0.10 0.04 -0.11 0.02 -0.04 -0.16 -0.03 -0.03 -0.06 0.03 0.07 -0.02 -0.05 -0.02 0.05 0.03 0.05 -0.07 -0.15 -0.02 0.09 -0.18 -0.02 0.05 -0.06 -0.01 0.10 -0.05 0.04 0.11 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.03 0.02 0.01 -0.00 0.02 -0.02 0.03 -0.01 -0.05 0.01 0.00 0.01 0.02 -0.01 0.01 -0.00 0.01 0.14 -0.02 0.03 0.00 0.02 0.00 0.00 0.02 0.00 -0.07 -0.06 0.03 -0.04 0.08 -0.05 -0.00 -0.01 -0.00 -0.04 0.05 -0.04 -0.06 -0.04 0.02 0.07 -0.01 0.01 -0.29 0.22 0.07 -0.03 0.22 -0.30 0.01 0.08 -0.03 -0.03 -0.01 -0.11 0.04 -0.17 0.28 0.27 -0.19 -0.06 0.21 -0.17 0.03 0.22 0.06 -0.12 0.02 -0.07 0.01 -0.13 0.07 0.02 -0.04 0.05 -0.14 -0.02 -0.02 0.00 0.02 -0.03 -0.00 -0.00 -0.01 -0.00 0.27 -0.16 0.12 0.31 0.07 -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 0.01 0.01 -0.01 -0.01 0.02 0.02 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.04 0.01 -0.04 0.00 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.02 0.07 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.03 -0.03 0.02 -0.02 0.04 -0.03 0.01 0.00 0.00 -0.02 0.03 -0.02 -0.03 -0.02 0.01 0.04 -0.00 0.01 0.05 -0.00 0.00 -0.03 -0.10 0.03 0.07 -0.02 -0.02 -0.06 -0.01 0.09 -0.04 0.25 -0.37 -0.37 0.25 0.07 0.13 -0.04 0.05 0.16 0.04 0.01 -0.08 0.23 -0.05 0.39 -0.17 -0.04 0.13 -0.13 0.40 0.02 0.04 0.01 -0.02 0.04 0.00 -0.01 0.01 0.00 0.13 -0.08 0.06 0.15 0.04 -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 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 0.01 0.01 0.01 -0.00 0.01 -0.00 -0.04 -0.03 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.15 0.16 0.05 -0.02 0.13 -0.19 -0.03 0.06 -0.01 0.01 -0.01 -0.08 0.01 -0.06 0.06 0.05 0.02 -0.01 -0.03 -0.04 -0.04 -0.06 -0.01 -0.07 -0.37 0.13 0.49 -0.15 -0.34 -0.15 0.32 0.23 0.37 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.05 0.03 -0.02 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.02 0.02 -0.03 -0.01 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.02 -0.03 0.02 -0.01 -0.00 0.00 -0.03 0.00 -0.00 0.02 0.01 0.02 0.02 0.03 -0.01 -0.04 0.00 0.00 -0.05 0.01 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 0.02 0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.00 0.02 -0.02 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.30 0.19 0.06 0.02 0.31 -0.28 -0.06 0.01 0.02 0.06 0.01 -0.08 0.00 0.00 0.06 0.09 -0.03 -0.00 -0.05 -0.11 -0.08 -0.08 -0.01 -0.15 0.12 0.19 -0.35 0.53 0.03 0.06 -0.05 -0.26 0.21 -0.04 -0.07 -0.01 0.04 -0.07 -0.01 0.01 -0.02 -0.00 -0.08 0.05 -0.04 -0.09 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.00 0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.01 0.04 -0.06 0.01 -0.00 0.01 -0.02 0.00 0.01 0.01 0.03 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.03 0.00 0.00 0.04 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 -0.09 0.08 0.02 0.00 0.08 -0.10 0.08 -0.59 0.25 0.11 0.09 0.64 -0.03 0.02 -0.09 -0.06 0.07 0.03 0.02 -0.12 -0.04 0.13 0.04 -0.07 -0.01 -0.05 0.06 -0.13 0.00 -0.00 -0.01 0.06 -0.08 -0.04 -0.07 -0.02 0.04 -0.07 -0.01 0.01 -0.02 -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 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 0.00 0.01 -0.02 -0.05 0.02 -0.04 0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -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 0.17 -0.16 -0.05 0.01 -0.16 0.20 0.03 -0.19 0.08 0.01 0.02 0.23 0.09 -0.16 0.42 0.44 -0.15 -0.06 -0.04 0.22 0.08 -0.02 -0.01 0.25 -0.07 0.17 -0.04 0.28 -0.12 -0.03 0.09 -0.08 0.28 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.02 -0.02 -0.05 0.06 0.07 0.00 -0.08 -0.00 -0.00 -0.10 -0.01 0.00 -0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.02 -0.02 -0.04 0.02 -0.08 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.20 0.02 -0.00 0.21 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.12 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.03 0.10 0.02 -0.03 -0.09 -0.00 0.07 0.18 -0.14 -0.13 -0.05 -0.05 -0.01 0.04 -0.09 -0.10 0.03 0.01 -0.07 0.35 0.13 -0.14 -0.05 0.36 -0.01 -0.03 0.03 -0.05 0.00 -0.01 0.00 0.02 -0.03 -0.26 -0.38 -0.03 0.23 -0.38 -0.05 -0.04 -0.13 -0.02 0.02 -0.02 0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.00 0.02 0.00 0.00 0.02 0.00 0.01 -0.03 0.01 -0.00 0.01 -0.00 0.01 0.00 0.01 0.03 -0.03 -0.04 0.01 0.03 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.04 -0.00 0.00 -0.05 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.03 0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.21 0.17 0.05 0.05 0.30 -0.20 0.01 -0.07 0.03 0.00 0.01 0.05 -0.05 0.02 -0.13 -0.12 0.04 0.02 -0.17 0.53 0.17 -0.24 -0.08 0.54 0.02 -0.03 -0.01 -0.04 0.03 0.01 -0.02 0.01 -0.06 0.06 0.09 0.01 -0.05 0.08 0.01 0.01 0.03 0.00 0.03 -0.02 0.02 0.04 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 0.01 0.01 -0.07 0.01 0.01 -0.02 -0.22 -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 -0.05 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.10 -0.25 -0.03 0.03 0.24 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.15 0.28 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 -0.00 -0.02 0.00 0.03 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.35 0.19 0.01 0.25 -0.28 -0.05 0.61 -0.14 -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 0.01 -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 -0.08 -0.33 0.21 0.00 0.00 0.00 -0.00 0.00 0.00 0.14 0.19 -0.11 -0.04 0.21 -0.14 0.00 -0.00 -0.00 0.07 -0.25 0.17 -0.18 -0.21 0.13 0.09 0.38 -0.24 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.39 0.04 -0.06 0.37 -0.06 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -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 -0.03 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.22 -0.03 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.32 -0.02 -0.01 -0.29 0.10 -0.09 0.00 0.00 0.00 0.30 -0.13 0.11 0.34 0.04 -0.00 -0.18 0.02 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.11 0.08 0.06 0.01 0.15 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.29 0.30 -0.21 -0.40 -0.20 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 0.24 0.16 -0.24 0.11 -0.05 -0.15 0.07 -0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.04 0.03 0.02 0.02 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.47 -0.15 0.48 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.05 0.00 -0.04 0.02 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 -0.13 0.08 0.08 0.09 0.37 -0.15 -0.18 -0.18 0.18 0.01 0.02 0.08 -0.01 -0.00 0.03 0.01 -0.03 -0.02 -0.07 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.04 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.07 -0.07 -0.01 -0.03 -0.06 -0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.00 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 -0.38 -0.15 -0.24 -0.04 -0.18 0.56 0.53 -0.26 -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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 -0.03 0.04 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 -0.03 0.01 0.01 -0.04 -0.04 -0.08 -0.00 0.02 0.00 0.39 -0.17 -0.20 -0.05 -0.26 0.82 -0.01 -0.01 0.02 -0.00 0.02 -0.00 -0.07 -0.02 -0.04 0.01 0.03 -0.09 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 0.00 -0.00 0.00 0.04 -0.02 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.05 -0.02 -0.02 -0.14 -0.16 -0.30 -0.01 0.07 0.00 -0.05 0.02 0.02 0.00 0.01 -0.03 -0.28 -0.32 0.59 -0.11 0.55 -0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.03 -0.01 -0.06 -0.01 0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.07 0.09 -0.04 -0.04 0.35 0.38 0.71 0.04 -0.22 0.00 0.08 -0.04 -0.04 -0.01 -0.02 0.05 -0.11 -0.12 0.23 -0.05 0.25 -0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.15 0.07 0.07 -0.02 -0.02 -0.04 -0.00 0.01 -0.00 0.55 -0.26 -0.26 0.01 0.10 -0.31 -0.01 -0.01 0.03 0.00 -0.00 -0.00 -0.07 -0.03 -0.06 -0.02 -0.14 0.41 -0.37 0.18 0.18 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.16 0.57 0.61 -0.26 -0.29 -0.04 -0.05 -0.09 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.08 0.07 0.07 -0.14 -0.01 0.05 0.00 -0.07 -0.03 -0.05 -0.01 -0.05 0.14 -0.14 0.07 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 -0.01 0.02 -0.00 -0.00 -0.00 0.04 -0.01 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.08 -0.27 -0.03 0.01 0.01 0.02 0.02 0.04 0.00 -0.01 0.00 -0.44 0.21 0.21 -0.01 -0.10 0.30 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.03 -0.17 0.50 -0.41 0.20 0.20 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.07 -0.00 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.10 -0.05 -0.05 -0.00 -0.02 0.07 0.01 0.01 -0.02 -0.01 0.03 -0.00 0.69 0.29 0.43 -0.04 -0.12 0.35 0.22 -0.12 -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 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.15 -0.06 0.03 0.03 -0.02 -0.02 -0.04 0.02 -0.12 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.23 0.24 -0.48 -0.17 0.75 -0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.00 -0.08 -0.00 0.00 -0.00 0.01 -0.00 -0.02 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 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.20 0.69 -0.54 0.23 0.25 0.01 0.01 0.01 0.01 -0.03 0.00 -0.14 0.06 0.07 -0.00 -0.04 0.13 0.01 0.01 -0.02 -0.01 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.04 -0.04 0.02 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.09 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 0.09 0.08 0.17 -0.19 0.95 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.05 -0.03 0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.07 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.32 0.78 -0.54 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.06 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.65 0.65 -0.37 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.08 -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 -0.17 0.07 0.01 0.07 0.02 -0.00 0.52 0.82 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 -0.01 0.00 0.00 -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 -0.00 -0.00 0.00 0.00 0.09 -0.04 -0.01 0.93 0.34 -0.03 -0.03 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -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 0.90 -0.37 -0.08 -0.08 -0.03 0.00 0.10 0.16 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 375.03081 0.99969 0.02381 0.00686 -0.024 0.99928 0.02925 -0.00616 -0.02941 0.99955 asymmetric 1 0.01396 0.00562 0.00455 0.29097 0.11720 0.09473 777592.0 27.94 29.79 41.33 60.58 76.74 87.21 90.40 109.95 148.61 186.02 189.32 222.65 255.99 275.81 281.98 297.07 308.46 337.87 352.19 426.41 437.67 485.62 503.50 533.28 539.52 576.57 608.45 629.86 686.25 752.20 779.96 819.64 836.42 848.24 926.10 958.55 977.80 1022.84 1091.53 1104.44 1111.92 1119.36 1140.58 1203.38 1211.88 1257.30 1260.75 1278.80 1279.11 1292.43 1308.30 1324.77 1336.53 1429.69 1473.85 1495.27 1504.27 1571.97 1582.75 1590.83 1618.20 1620.19 1644.92 1645.39 1736.11 1770.02 1780.70 1815.31 1835.48 1850.33 1852.38 1872.08 1883.45 1900.52 1923.50 1937.35 1990.59 2016.43 2027.17 2032.02 2033.30 2047.06 2099.96 2122.26 2129.46 2137.87 2141.18 2150.08 2160.14 2171.72 2180.60 2230.14 2278.92 2310.99 2416.22 4338.11 4355.83 4378.97 4396.54 4401.67 4423.23 4432.99 4439.57 4447.81 4489.79 4537.32 4628.19 4634.27 4663.33 4691.10 4726.43 0.296169 0.318629 0.319573 0.240547 -2276.617552 -2276.595092 -2276.594147 -2276.673174 199.943 81.846 166.324 0.000 0.000 0.000 0.889 2.981 43.658 0.889 2.981 35.852 198.165 75.884 86.814 1 0.593 1.986 6.693 2 0.593 1.986 6.565 3 0.593 1.984 5.916 4 0.595 1.980 5.158 5 0.596 1.976 4.690 6 0.597 1.973 4.437 7 0.597 1.972 4.366 8 0.599 1.965 3.981 9 0.605 1.947 3.391 10 0.612 1.924 2.957 11 0.612 1.922 2.923 12 0.620 1.897 2.613 13 0.628 1.870 2.350 14 0.634 1.851 2.211 15 0.636 1.845 2.170 16 0.641 1.831 2.075 17 0.644 1.819 2.006 18 0.655 1.788 1.842 19 0.660 1.771 1.768 20 0.690 1.681 1.437 21 0.695 1.666 1.394 22 0.718 1.601 1.224 23 0.727 1.575 1.166 24 0.743 1.532 1.077 25 0.746 1.523 1.059 26 0.767 1.469 0.960 27 0.785 1.420 0.882 28 0.798 1.388 0.834 29 0.834 1.301 0.718 30 0.878 1.200 0.603 31 0.897 1.157 0.561 32 0.926 1.097 0.505 33 0.938 1.072 0.483 34 0.947 1.054 0.468 0.383926e+26 25.584248 58.909908 0.880764e+10 9.944859 22.898885 0.100000e+01 0.000000 0.000000 0.285466e+09 8.455554 19.469633 0.152698e+08 7.183834 16.541390 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9818 5.2065 6.5044 9.7074 -181.3411 -169.2631 -157.9464 19.8424 18.3989 -1.2389 -11.8243 0.2537 11.5705 19.8424 18.3989 -1.2389 -85.8167 90.1428 26.1355 -85.5575 70.0783 73.1066 -19.4812 14.2083 17.9690 -2.1936 -10550.6139 -4091.7965 -1076.8782 361.2384 225.7741 433.8136 -108.9291 65.6099 -45.8388 -2635.4242 -1946.9092 -834.8511 -87.2260 102.4007 32.3569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2276.9137209 5.136E-10 6.881E-6 0.2961692 0.3186292 -2276.5950917 -2276.5941475 -2276.6731735 -2.0658968,-3.889904,5.9558009,20.2132738,-0.0222368,-6.7265387 C01 [X(C15H16Cl3N3O2)] 1.4608283 -3.5104686 0.3586912 -0.1158002 0.026456 0.1175139 0.0387723 -0.1475251 -0.2592257 0.1343232 -0.2692405 -0.906883 -0.6471265 -0.0849387 -0.4275816 -0.0952664 -0.0712027 -0.0675812 -0.4519003 -0.0552435 -0.4381073 -0.9869429 0.1358431 0.298885 0.1470441 -0.1053213 -0.0692891 0.3083057 -0.0640023 -0.2430103 -2.0426675 -0.0574856 0.614275 -0.1798422 -0.664904 0.0889212 0.6922849 0.0439603 -0.7205256 -1.3224715 0.3184944 -0.7208831 0.27095 -1.1132372 0.0541972 -0.7794605 0.2928633 -1.1728749 -0.9846835 0.50825 -0.2404124 0.4516493 -1.6175367 0.0086631 -0.2222553 -0.1128121 -0.6182957 -0.1847411 -0.288961 -0.326005 -0.2082926 -1.4563881 -0.8285799 -0.2660414 -0.8765565 -0.7765143 -0.4609765 -0.0955081 -0.0607449 -0.021058 -0.8546679 -0.2736994 0.000413 -0.26227 -0.5647238 0.3876616 0.1375839 0.0622236 0.163163 0.5466655 0.1848326 0.0145828 0.3499334 0.3658474 0.5807672 -0.2878421 0.2219302 -0.189079 0.1908347 -0.155149 0.3038906 -0.2704735 0.409675 0.0735735 -0.0176471 0.0127395 -0.0217737 0.0816919 -0.0705315 0.0732832 -0.0988423 0.1003862 0.77831 0.2664852 -0.2660711 0.6666454 0.6096509 -0.248807 -0.3456661 -0.1042794 0.5211292 1.5344831 -0.5916199 1.0495824 -0.6185194 2.9979345 0.3557766 1.000417 0.2704648 1.5706177 0.0840471 -0.0977941 -0.0223995 -0.0530593 0.0699497 -0.0345933 -0.0041403 -0.0005562 0.1117969 1.3676498 -0.1379411 -0.5945962 -0.2785716 0.0586275 0.0120469 -0.5904404 -0.0343842 -0.0434565 -0.0425318 0.5651722 0.3450618 0.1655333 0.0899837 0.1541218 0.1224003 0.3022301 0.0580042 0.0172371 -0.2074712 -0.1085471 -0.0663728 0.9133032 0.5483868 -0.0668151 0.463477 0.3342553 0.1139352 -0.0400385 -0.0340107 -0.0810972 0.1022117 0.4024672 -0.2083716 0.4266964 1.2602508 0.8380252 0.0577854 0.5411364 0.1387553 -0.0076476 0.1414045 0.7380811 0.1335197 0.6333763 0.2574924 -0.0570675 -0.0245839 0.0264172 -0.0703228 0.0836494 0.049052 0.0469207 -0.1430286 -0.3764155 0.0560003 0.1384546 0.0621997 -0.1345387 -0.0837102 0.1881185 -0.0876587 -0.348714 -0.5526356 0.0312923 0.0053278 0.0114501 -0.1128489 -0.0269677 -0.0463178 -0.0210642 -0.1904592 1.3884163 -0.2049536 -0.4118495 -0.2067714 0.0410245 0.1387284 -0.4167896 0.1305035 0.3556505 0.0634061 -0.0472599 -0.0348876 -0.0524383 0.0095757 0.0781483 0.0008065 0.0045762 -0.0894005 -0.0750739 0.0926181 0.0257385 0.1015914 -0.0670104 -0.0467092 -0.0110993 -0.0350076 0.0903555 -0.0565841 -0.0316612 0.04887 0.0091926 -0.0708301 0.1096861 -0.0458424 0.1158773 0.0544175 0.0294437 0.0274622 -0.0403017 0.0433679 0.0622075 -0.0935589 -0.0514471 -0.0679154 0.0093671 -0.0793523 0.0856062 0.0258968 0.1152329 -0.0599774 -0.0507024 0.0126985 -0.030542 0.0591685 0.0423152 -0.0150848 -0.0528245 -0.0186125 0.0140744 0.0789135 -0.0233124 0.0801769 -0.1853256 -0.0433526 0.0640015 -0.1122205 -0.0639893 0.0427912 0.043703 -0.0128277 0.0900625 -0.0792661 0.0323878 0.0072639 0.0450219 -0.0837782 -0.0387865 -0.0338332 0.0400874 -0.1572925 -0.0412022 -0.1276701 -0.1484872 0.0366302 -0.1244379 -0.0193254 -0.0131384 0.0634585 -0.0028987 0.0456526 0.0889453 0.0041303 -0.0281966 0.0094392 0.0125193 0.1070224 -0.0516127 0.0408544 -0.1744541 -0.06781 0.1697528 0.0182599 0.1160016 -0.0800225 -0.0499921 -0.0207789 -0.0338304 0.0575032 0.1824835 -0.0776126 -0.0317038 -0.0923174 0.2566436 -0.0135707 -0.0260806 -0.0257265 0.1949672 0.0743949 -0.0205017 -0.0143658 -0.0139381 0.1221477 -0.0427093 -0.0188233 -0.0424617 0.169284 0.0220459 -0.0456184 -0.0381522 -0.0704833 0.1068814 -0.0730766 -0.057077 -0.0864485 0.1485022 0.089055 -0.0030518 -0.0260258 -0.0037934 0.1830302 -0.0257856 -0.0335874 -0.0215766 0.1064806 0.1207595 0.0043483 0.0088159 0.0060869 0.1803445 -0.0294586 0.0084838 -0.0310334 0.0795537 371.4021892|-10.6021056|273.3853331|7.1176043|49.5671|316.9730656 0.000001345 0.000003368 -0.000002830 -0.000006950 -0.000001934 -0.000006622 0.000000625 -0.000001058 -0.000004166 0.000022595 0.000014350 -0.000010302 -0.000006068 0.000006605 0.000005514 -0.000004018 -0.000001187 0.000015413 -0.000007408 0.000005745 -0.000002732 0.000000027 -0.000004916 0.000007408 0.000000284 -0.000000791 -0.000007622 0.000012590 0.000001421 -0.000012074 -0.000006377 -0.000001845 0.000001330 -0.000018435 -0.000013148 0.000012105 0.000013914 0.000001707 -0.000007908 -0.000001200 0.000000672 0.000005770 -0.000015193 0.000004339 0.000018359 0.000006056 -0.000002923 0.000006966 0.000005904 -0.000000672 -0.000005831 -0.000008671 -0.000001532 -0.000011444 0.000022768 -0.000007813 -0.000005028 -0.000004206 0.000003028 -0.000013808 0.000002837 0.000000148 -0.000007781 -0.000014991 -0.000001905 -0.000007502 0.000000010 -0.000000163 0.000006692 0.000000896 -0.000003496 0.000005676 -0.000000599 -0.000006505 0.000006380 0.000007049 -0.000000293 0.000006310 -0.000000075 0.000003384 0.000000802 -0.000000014 -0.000002132 0.000003591 0.000003271 -0.000000597 0.000003608 -0.000004376 0.000004391 0.000000853 -0.000000920 0.000004543 -0.000000730 -0.000000158 -0.000001627 0.000005772 -0.000001782 -0.000002116 0.000005002 -0.000001806 -0.000000879 0.000004253 0.000000499 -0.000000568 -0.000003481 0.000000527 0.000002889 -0.000000785 0.000001065 0.000001936 -0.000004109 0.000000959 -0.000000060 -0.000005050 0.000000027 -0.000000364 -0.000001998 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5269,.3817,2.5257;.5504,-.8939,-2.3727;5.9023,-1.0111,-1.4864;.4149,-.0372,.4729;-3.9285,1.2201,-.7417;-2.4832,-.2556,.2164;-2.6328,2.0033,.971;-2.8812,3.8348,2.2036;-2.9101,-1.2969,-.7387;-1.7123,-.7115,1.3809;-4.2154,-1.9872,-.3343;-.3001,-1.1577,1.0461;-3.0582,.957,.0825;-4.6035,-3.0729,-1.339;1.6743,-.304,.0342;-1.3525,2.4211,1.3208;-3.5088,2.9091,1.5208;2.7854,-.1323,.8695;1.9138,-.6941,-1.2897;-1.5323,3.5436,2.0752;4.0836,-.3443,.4209;3.1991,-.9146,-1.7707;4.267,-.7367,-.8995;-3.0134,-.8332,-1.7202;-2.1045,-2.0286,-.8102;-2.2281,-1.5713,1.8197;-1.6895,.0674,2.1383;-5.0076,-1.2363,-.2673;-4.1008,-2.4262,.6627;.1953,-1.4807,1.9665;-.293,-1.989,.337;-5.5368,-3.5624,-1.0468;-4.7469,-2.6513,-2.3393;-3.8294,-3.8446,-1.4093;-.4737,1.8956,.9913;-4.5747,2.8169,1.385;-.7729,4.1631,2.5273;4.9256,-.2033,1.0847;3.3579,-1.2126,-2.7981; Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5269,.3817,2.5257;.5504,-.8939,-2.3727;5.9023,-1.0111,-1.4864;.4149,-.0372,.4729;-3.9285,1.2201,-.7417;-2.4832,-.2556,.2164;-2.6328,2.0033,.971;-2.8812,3.8348,2.2036;-2.9101,-1.2969,-.7387;-1.7123,-.7115,1.3809;-4.2154,-1.9872,-.3343;-.3001,-1.1577,1.0461;-3.0582,.957,.0825;-4.6035,-3.0729,-1.339;1.6743,-.304,.0342;-1.3525,2.4211,1.3208;-3.5088,2.9091,1.5208;2.7854,-.1323,.8695;1.9138,-.6941,-1.2897;-1.5323,3.5436,2.0752;4.0836,-.3443,.4209;3.1991,-.9146,-1.7707;4.267,-.7367,-.8995;-3.0134,-.8332,-1.7202;-2.1045,-2.0286,-.8102;-2.2281,-1.5713,1.8197;-1.6895,.0674,2.1383;-5.0076,-1.2363,-.2673;-4.1008,-2.4262,.6627;.1953,-1.4807,1.9665;-.293,-1.989,.337;-5.5368,-3.5624,-1.0468;-4.7469,-2.6513,-2.3393;-3.8294,-3.8446,-1.4093;-.4737,1.8956,.9913;-4.5747,2.8169,1.385;-.7729,4.1631,2.5273;4.9256,-.2033,1.0847;3.3579,-1.2126,-2.7981; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF355/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prochloraz CONF355 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2379.6923578549 39 39 39 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 -0.0478268710 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.433990 0.000000 5.424882 5.426128 0.000000 2.974877 2.974872 5.907501 0.000000 7.283603 5.214308 10.108257 4.681994 0.000000 5.553386 4.038994 8.589928 2.917630 2.276954 0.000000 5.627528 5.450425 9.379395 3.701399 2.286031 2.386381 0.000000 6.424588 7.421516 10.688673 5.371406 4.075376 4.564985 2.221530 0.000000 6.560120 3.848016 8.848699 3.756423 2.715194 1.476077 3.727189 5.915472 0.000000 4.525097 4.386628 8.142053 2.409191 3.626015 1.469065 2.895821 4.765752 2.504036 0.000000 7.697397 5.297452 10.229775 5.088616 3.245765 2.510421 4.487009 6.489782 1.530969 3.291628 0.000000 3.542704 3.532941 6.701151 1.447543 4.692011 2.503579 3.929227 5.738148 3.164986 1.518316 4.233571 0.000000 6.123200 4.740878 9.307287 3.633655 1.227163 1.348755 1.437082 3.579371 2.403481 2.506266 3.190856 3.606595 0.000000 8.815494 5.690243 10.707246 6.138662 4.386577 3.853848 5.915115 7.951944 2.526282 4.618787 1.529324 5.279795 4.544151 0.000000 2.721103 2.721151 4.548457 1.359990 5.857948 4.161743 4.975127 6.525922 4.753946 3.667215 6.136570 2.377208 4.897833 6.997388 0.000000 4.545455 5.315319 8.502512 3.144230 3.511714 3.108567 1.391372 2.261543 4.526769 3.153824 5.510811 3.740423 2.566368 6.915788 4.271170 0.000000 6.620234 6.789664 10.629213 5.017411 2.854488 3.573345 1.374808 1.310385 4.811907 4.044228 5.283415 5.201857 2.466225 6.720217 6.276788 2.219849 0.000000 1.753193 4.010973 4.004711 2.405319 7.035701 5.310361 5.824743 7.044664 6.031733 4.563581 7.341756 3.256254 5.996135 8.253555 1.400659 4.883216 7.020758 0.000000 4.011302 1.752616 4.005965 2.405173 6.172188 4.668391 5.749613 7.463610 4.892513 4.503416 6.336532 3.251552 5.415680 6.938005 1.400861 5.214211 7.091289 2.395395 0.000000 5.165105 6.619194 9.418289 4.379674 4.367571 4.335165 2.191493 1.385855 5.766056 4.315170 6.602638 4.967834 3.604101 8.054048 5.408507 1.364361 2.148598 5.797291 6.415349 0.000000 2.716630 4.537655 2.718489 3.681851 8.245726 6.570550 7.136057 8.315678 7.152890 5.886285 8.493672 4.502141 7.267251 9.274050 2.440469 6.165105 8.332987 1.389767 2.785119 7.027883 0.000000 4.537752 2.716369 2.719847 3.681754 7.511187 6.055691 7.074060 8.678810 6.207543 5.839149 7.628146 4.498722 6.789057 8.107109 2.440452 6.434430 8.393515 2.784647 1.389995 7.553389 2.431249 0.000000 4.001272 4.001076 1.758975 4.148631 8.427305 6.858691 7.655930 9.034588 7.200728 6.399415 8.592687 4.982099 7.582311 9.183509 2.789483 6.817650 8.922598 2.385344 2.385762 7.797575 1.389642 1.389658 0.000000 7.085051 3.623511 8.920544 4.146850 2.451646 2.089248 3.928529 6.099477 1.090378 3.365135 2.167307 3.888381 2.540981 2.773095 5.033105 4.753583 4.975349 6.389354 4.947864 5.979550 7.429010 6.213225 7.327129 0.000000 6.195708 3.282890 8.099473 3.458200 3.726294 2.083396 4.439374 6.638163 1.090618 2.586315 2.164277 2.731296 3.258884 2.759610 4.238667 4.990617 5.637904 5.507120 4.261122 6.300956 6.530264 5.503786 6.501746 1.755899 0.000000 5.188678 5.074965 8.794737 3.339583 4.152575 2.089646 3.696203 5.458912 2.661969 1.094432 2.960111 2.118132 3.177950 4.227916 4.474655 4.117624 4.669368 5.301761 5.252910 5.168301 6.580197 6.540403 7.090599 3.700301 2.672187 0.000000 4.245818 5.127401 8.481547 2.685702 3.825694 2.104254 2.449478 3.951907 3.410048 1.086703 4.088445 2.150331 2.625048 5.517681 3.984961 2.514301 3.430160 4.655561 5.031356 3.480296 6.037137 6.335849 6.734555 4.177471 3.641231 1.754108 0.000000 8.196802 5.953247 10.980134 5.602638 2.724590 2.751064 4.203414 6.028549 2.150684 3.721692 1.093597 4.887907 2.955230 2.164497 6.753355 5.409122 4.756885 7.952506 7.017458 6.357091 9.160725 8.349484 9.309541 2.500052 3.057859 3.491928 4.300733 0.000000 7.435185 5.761573 10.328817 5.112296 3.911209 2.743617 4.676677 6.562200 2.158067 3.026728 1.095408 4.025125 3.587510 2.162858 6.184743 5.610983 5.436181 7.261228 6.556514 6.650654 8.448516 7.841931 8.678463 3.065692 2.512554 2.361521 3.769626 1.761543 0.000000 3.036025 4.393156 6.686818 2.088745 5.624402 3.426058 4.596420 6.146127 4.122579 2.138537 5.000454 1.094025 4.480739 6.040728 2.702965 4.246949 5.760947 3.119363 3.765021 5.314097 4.335792 4.828120 5.034538 4.930168 3.646797 2.429486 2.445073 5.667422 4.588094 0.000000 4.285104 3.041937 6.531671 2.080684 4.967795 2.795775 4.670733 6.640793 2.913026 2.176267 3.979470 1.092735 4.048543 4.750231 2.607922 4.641127 5.977838 3.634223 3.031989 5.930229 4.676136 4.218011 4.887800 3.601213 2.144570 2.473372 3.069820 4.812449 3.846704 1.775434 0.000000 9.661333 6.777323 11.728406 7.082309 5.054827 4.674889 6.594094 8.505039 3.482326 5.352358 2.175957 6.130710 5.276721 1.093611 7.986571 7.675666 7.251539 9.203094 7.987284 8.733705 10.249951 9.156989 10.203938 3.777473 3.766859 4.809258 6.174281 2.509615 2.505054 6.802232 5.646952 0.000000 9.261523 5.581285 10.808523 6.433250 4.267287 4.170787 6.090481 8.135665 2.787502 5.177998 2.177988 5.785005 4.662331 1.094934 7.237094 7.116753 6.881255 8.566115 7.021180 8.258270 9.535139 8.153443 9.326820 2.587289 3.115870 4.980828 6.065328 2.522602 3.079027 6.658544 5.238242 1.767620 0.000000 8.587680 5.368161 10.136127 6.004445 5.109468 4.163665 6.426258 8.539684 2.790271 4.699321 2.180511 5.069977 5.086885 1.095334 6.701527 7.269677 7.368925 7.920248 6.551639 8.485558 8.844033 7.623339 8.687383 3.135488 2.575336 4.261333 5.698128 3.081523 2.525658 5.760440 4.358806 1.768144 1.769410 0.000000 3.694622 4.488510 7.432442 2.189563 3.923651 3.044067 2.161834 3.320543 4.372784 2.912579 5.552824 3.058715 2.895916 6.868174 3.219932 1.075662 3.243361 3.840434 4.196374 2.238650 5.109936 5.386608 5.742671 4.609581 4.615608 3.972848 2.477099 5.652363 5.651754 3.577425 3.943515 7.718684 7.073032 7.069221 0.000000 7.593705 7.359153 11.518077 5.820152 2.736896 3.896215 2.145781 2.138762 4.919824 4.543470 5.115143 5.846699 2.730456 6.489309 7.114362 3.247034 1.078450 7.945712 7.847384 3.203201 9.267601 9.182314 9.799108 5.040144 5.865092 4.995146 4.056016 4.398409 5.313791 6.446675 6.521389 6.894506 6.618291 7.262214 4.221601 0.000000 5.018798 7.164854 9.350961 4.824350 5.413487 5.271701 3.247420 2.158078 6.711688 5.094999 7.606997 5.543308 4.634497 9.054411 5.670901 2.196856 3.173458 5.818945 6.736508 1.079306 6.952646 7.748122 7.819956 6.929935 7.158834 5.958319 4.215000 7.409212 7.613887 5.753616 6.548042 9.754590 9.268956 9.432037 2.755092 4.191753 0.000000 2.858676 5.618973 2.866492 4.554950 9.151790 7.459624 7.874652 8.860186 8.119001 6.663846 9.420864 5.312247 8.129622 10.242642 3.418231 6.808625 9.000857 2.152096 3.866467 7.531580 1.081357 3.411731 2.157552 8.443368 7.506214 7.320247 6.703883 10.077816 9.305646 4.978439 5.566028 11.193165 10.548602 9.804490 5.793626 9.973281 7.322513 0.000000 5.619135 2.857350 2.869786 4.554309 7.952166 6.642341 7.774065 9.456138 6.598125 6.589476 8.001515 5.306788 7.360083 8.304968 3.417902 7.235806 9.099041 3.866065 2.151604 8.383615 3.412168 1.081432 2.158207 6.472900 5.869816 7.256407 7.175081 8.739924 8.311566 5.725003 4.874453 9.364975 8.244235 7.778975 6.221031 9.831620 8.621004 4.307245 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0457,-2.3796,1.5747;-.9754,2.1222,-1.2742;-6.1074,.5062,-.5711;-.3236,-.3064,.3154;3.9675,.4661,-1.3907;2.4385,.6331,.2882;3.0581,-1.4847,-.6205;3.7672,-3.5731,-.8872;2.5568,2.104,.2523;1.7645,.0588,1.4604;3.7721,2.6299,1.0206;.2662,.3033,1.4883;3.183,-.0532,-.6028;3.8386,4.1571,.976;-1.6566,-.0951,.1486;1.9225,-2.2883,-.6403;4.137,-2.3196,-.7914;-2.6032,-.993,.6581;-2.131,.9913,-.598;2.3839,-3.5618,-.8043;-3.9665,-.8238,.4477;-3.4874,1.1902,-.8273;-4.3859,.2738,-.2943;2.604,2.4137,-.7921;1.6392,2.5185,.6712;2.1848,.5203,2.3593;1.9715,-1.0063,1.522;4.6793,2.2011,.5857;3.7201,2.2896,2.0605;-.149,-.1541,2.3913;.0277,1.3696,1.4972;4.7086,4.5282,1.525;3.9156,4.5185,-.0547;2.9452,4.6072,1.4223;.933,-1.8757,-.5521;5.1453,-1.9388,-.825;1.8041,-4.4694,-.8748;-4.6779,-1.5319,.8499;-3.8282,2.0354,-1.4094; 0.2909691 0.1171998 0.0947314 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= 626 RedAO= T EigKep= 1.33D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.34D-07 NBFU= 624 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= 633 631 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91372085706 -2276.91372086 1 2.269883300465e+03 -1.012616521141e+04 3.199727818040e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. PT1088S 2021-12-10T11:16:16.000 -101.57205 -101.57129 -101.56915 -19.16584 -19.11139 -14.38426 -14.36472 -14.30836 -10.32523 -10.26801 -10.26243 -10.26231 -10.26065 -10.23765 -10.23296 -10.22060 -10.20975 -10.20971 -10.20395 -10.20330 -10.19075 -10.16535 -10.15558 -9.48665 -9.48594 -9.48366 -7.25140 -7.25069 -7.24833 -7.24149 -7.24094 -7.24078 -7.24020 -7.23848 -7.23811 -1.08765 -1.08122 -1.01968 -0.95968 -0.92907 -0.89301 -0.88958 -0.88744 -0.82953 -0.79545 -0.78116 -0.76007 -0.75747 -0.74096 -0.70623 -0.66697 -0.63903 -0.63670 -0.61669 -0.60835 -0.59773 -0.57302 -0.56030 -0.54773 -0.53459 -0.50720 -0.49647 -0.48468 -0.48304 -0.47555 -0.46560 -0.45968 -0.45841 -0.45517 -0.44134 -0.43828 -0.43321 -0.42242 -0.42041 -0.41926 -0.40889 -0.40083 -0.39639 -0.38359 -0.38221 -0.37970 -0.37026 -0.36234 -0.35126 -0.33763 -0.33620 -0.33318 -0.32644 -0.32194 -0.31127 -0.30553 -0.29317 -0.28689 -0.26988 -0.26631 -0.25843 -0.24430 -0.04722 -0.04107 -0.02951 -0.02347 0.00072 0.00729 0.00918 0.01266 0.01715 0.02321 0.02680 0.02852 0.03387 0.03634 0.03955 0.04053 0.04233 0.05154 0.05226 0.05449 0.05819 0.06125 0.06553 0.07250 0.07504 0.07648 0.07796 0.08043 0.08182 0.08627 0.08949 0.09082 0.09478 0.10048 0.10233 0.10435 0.10842 0.11235 0.11604 0.11957 0.12092 0.12517 0.12766 0.12922 0.13495 0.13532 0.13815 0.14262 0.14371 0.14680 0.14853 0.15362 0.15728 0.15951 0.16151 0.16647 0.16797 0.17087 0.17563 0.17649 0.18035 0.18160 0.18881 0.19450 0.19802 0.19854 0.20012 0.20234 0.20543 0.20811 0.21059 0.21429 0.21474 0.21829 0.21931 0.22430 0.22629 0.22728 0.23054 0.23307 0.23486 0.23631 0.23972 0.24159 0.24292 0.24719 0.24888 0.25091 0.25415 0.25840 0.25951 0.26466 0.26840 0.26957 0.27136 0.27791 0.27881 0.27974 0.28374 0.28595 0.28817 0.29104 0.29550 0.30125 0.30305 0.30499 0.31090 0.31327 0.31935 0.32403 0.32932 0.33202 0.33591 0.33922 0.34735 0.34810 0.35538 0.35787 0.36161 0.37029 0.37794 0.37926 0.38739 0.39338 0.39798 0.40649 0.41349 0.42077 0.43160 0.43546 0.43666 0.44640 0.44840 0.45547 0.45729 0.46214 0.46325 0.47102 0.47334 0.48240 0.48370 0.49094 0.49677 0.50063 0.51031 0.51771 0.52531 0.53007 0.53478 0.54117 0.54496 0.55151 0.55437 0.56158 0.57889 0.58649 0.59036 0.59496 0.59636 0.60601 0.61163 0.61245 0.62121 0.62364 0.62737 0.63687 0.63911 0.64345 0.65127 0.65375 0.65678 0.66407 0.67150 0.67409 0.67745 0.67990 0.68281 0.68737 0.69123 0.70319 0.70462 0.71445 0.71821 0.72213 0.72855 0.73328 0.74011 0.74295 0.75116 0.75785 0.76787 0.77706 0.77900 0.78934 0.79650 0.80523 0.81516 0.82075 0.82780 0.83280 0.83328 0.83829 0.84420 0.84806 0.85514 0.85744 0.86579 0.86970 0.87073 0.87391 0.88404 0.88938 0.89791 0.90576 0.90912 0.91491 0.92053 0.92402 0.93401 0.93747 0.94219 0.95207 0.95351 0.96417 0.96645 0.97356 0.97511 0.98810 0.99382 0.99608 1.00282 1.01111 1.01895 1.02166 1.03675 1.04207 1.05203 1.06875 1.07901 1.08217 1.10477 1.11536 1.11935 1.14154 1.14558 1.16215 1.17062 1.17651 1.18910 1.19253 1.20522 1.20933 1.22231 1.22769 1.23205 1.24722 1.25095 1.26438 1.27192 1.28532 1.29227 1.30492 1.30629 1.30824 1.32303 1.32517 1.33622 1.35423 1.36329 1.36589 1.38408 1.40589 1.42382 1.42923 1.45031 1.46214 1.47532 1.47836 1.50184 1.50826 1.53639 1.54540 1.54878 1.55306 1.55682 1.56649 1.57320 1.57685 1.58717 1.59338 1.59889 1.60267 1.60454 1.61669 1.62022 1.63274 1.64669 1.64783 1.65968 1.66967 1.67422 1.68038 1.68588 1.70286 1.70952 1.71812 1.72079 1.73831 1.74022 1.75006 1.75666 1.77153 1.77720 1.78422 1.79913 1.80498 1.81204 1.81762 1.82309 1.84011 1.84973 1.86689 1.87222 1.87930 1.88099 1.88511 1.90032 1.90329 1.91453 1.93980 1.94348 1.95209 1.95715 1.96108 1.97730 2.01689 2.02852 2.04614 2.05412 2.06463 2.07038 2.08504 2.09293 2.10901 2.12658 2.14313 2.15652 2.15785 2.17249 2.18863 2.20017 2.21224 2.22490 2.24321 2.24851 2.25738 2.26730 2.28129 2.28625 2.28885 2.29455 2.30975 2.32785 2.33624 2.35356 2.35626 2.37545 2.38611 2.40491 2.42544 2.43782 2.44351 2.45382 2.46175 2.48058 2.49081 2.50862 2.51817 2.52131 2.53452 2.54850 2.55507 2.55843 2.56600 2.57164 2.57544 2.58093 2.58543 2.58987 2.60451 2.62146 2.62506 2.63757 2.63996 2.65146 2.66381 2.67701 2.67953 2.68466 2.69699 2.69971 2.70985 2.72344 2.73785 2.75061 2.76750 2.77384 2.77983 2.78299 2.78673 2.79638 2.80874 2.82065 2.83832 2.84183 2.84574 2.86403 2.87870 2.88556 2.89663 2.91042 2.92336 2.94033 2.94346 2.94963 2.97250 2.97790 2.99277 3.01323 3.02745 3.04658 3.06347 3.08329 3.11100 3.12620 3.13648 3.16133 3.17302 3.17915 3.21867 3.23728 3.28827 3.32822 3.33761 3.34845 3.36835 3.37127 3.42565 3.42767 3.45766 3.53678 3.58403 3.59698 3.61037 3.62784 3.66085 3.70672 3.71783 3.76582 3.77780 3.79799 3.81509 3.82589 3.82800 3.83632 3.85641 3.88795 3.93202 3.94834 3.98026 4.00303 4.04488 4.04842 4.08371 4.11759 4.15718 4.22792 4.27669 4.30597 4.49628 4.74409 4.80800 4.81061 4.86660 5.10686 5.15640 5.20175 5.24349 5.29392 5.41634 5.77660 5.78788 9.76127 9.81075 9.84427 23.45257 23.78928 23.84488 23.86032 23.86588 23.87546 23.89503 23.91703 23.93756 23.95499 23.98418 23.99311 24.04346 24.11222 24.17999 25.81874 25.89365 25.91329 26.10960 26.27570 26.38646 26.57931 26.66414 26.74520 35.49624 35.57649 35.66754 49.97939 50.03230 215.75130 215.81012 215.84862 1-A. Mulliken charges: 1 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 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.392446 0.445889 0.365159 -0.010207 -0.410283 0.207393 -0.053368 -0.244273 -0.507078 -0.555788 -0.028430 -0.264712 0.186009 -0.645887 -1.254289 0.162242 0.048236 0.363170 -0.195352 -0.511859 -0.503100 -0.741351 0.766003 0.199810 0.179257 0.207743 0.230907 0.158551 0.146537 0.217322 0.196177 0.153409 0.150139 0.145253 0.247551 0.177702 0.165429 0.207422 0.206221 -0.00000 -4.9818 5.2065 6.5044 9.7074 -181.3411 -169.2631 -157.9464 19.8424 18.3989 -1.2389 -11.8243 0.2537 11.5705 19.8424 18.3989 -1.2389 -85.8167 90.1428 26.1355 -85.5575 70.0783 73.1066 -19.4812 14.2083 17.9690 -2.1936 -10550.6139 -4091.7965 -1076.8782 361.2384 225.7741 433.8136 -108.9291 65.6099 -45.8388 -2635.4242 -1946.9092 -834.8511 -87.2260 102.4007 32.3569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ19 PAULAPLA 2021-12-10T00:00:00.000 0 Wavefunction prochlorazCONF355 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9137209 RMSD=3.429e-09 Dipole=1.4608283,-3.5104686,0.3586912 Quadrupole=-2.0658971,-3.889904,5.9558011,20.213274,-0.0222372,-6.7265387 PG=C01 [X(C15H16Cl3N3O2)] 0 2.5269260748 0.3816674922 2.5256619388 0 0.5503726164 -0.8939089572 -2.3727448583 0 5.9023308574 -1.011057034 -1.4863585038 0 0.4149303219 -0.0372014686 0.4728787408 0 -3.9284660475 1.2200506009 -0.741738335 0 -2.4831835722 -0.2556408681 0.2163905653 0 -2.6327597873 2.0033349204 0.9710226698 0 -2.8811582254 3.8348136908 2.2035717305 0 -2.9100931418 -1.2969294116 -0.7387382665 0 -1.7122797843 -0.7115349474 1.3808731113 0 -4.2153847216 -1.9872343478 -0.3343155757 0 -0.3001199851 -1.1576734505 1.0461379463 0 -3.0581872251 0.9570352766 0.0824994631 0 -4.6034829923 -3.0729241345 -1.3390491999 0 1.6742888381 -0.303957557 0.0342101401 0 -1.3525132388 2.4211253916 1.3207888314 0 -3.5088149411 2.9090517423 1.5208422328 0 2.7854128028 -0.1322527634 0.8695350427 0 1.9137689025 -0.6940774191 -1.2897487747 0 -1.5323371713 3.5435994697 2.0752398235 0 4.0835831078 -0.344313989 0.4209408841 0 3.1991118046 -0.9145990233 -1.7707383544 0 4.2670074885 -0.7366836847 -0.899477952 0 -3.0133743953 -0.8332013809 -1.7201726491 0 -2.1044697266 -2.0285833962 -0.8101528565 0 -2.2280723437 -1.5712799862 1.819709978 0 -1.6894867099 0.0674242416 2.1382541829 0 -5.0075955748 -1.2363250727 -0.267301648 0 -4.1008293727 -2.4262279074 0.662719713 0 0.1952784105 -1.4806576009 1.9665470159 0 -0.2929523046 -1.9890449225 0.3370264169 0 -5.5367744296 -3.5623696974 -1.0468239498 0 -4.7468995234 -2.6513300784 -2.3393346268 0 -3.8293642579 -3.8446489072 -1.4093177378 0 -0.4737057398 1.8956191785 0.9912585495 0 -4.5747003257 2.8168715694 1.3850296516 0 -0.7729103243 4.163123515 2.5273037459 0 4.9255504961 -0.203287062 1.0846692875 0 3.3578532314 -1.2126099218 -2.798106749 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5269,.3817,2.5257;.5504,-.8939,-2.3727;5.9023,-1.0111,-1.4864;.4149,-.0372,.4729;-3.9285,1.2201,-.7417;-2.4832,-.2556,.2164;-2.6328,2.0033,.971;-2.8812,3.8348,2.2036;-2.9101,-1.2969,-.7387;-1.7123,-.7115,1.3809;-4.2154,-1.9872,-.3343;-.3001,-1.1577,1.0461;-3.0582,.957,.0825;-4.6035,-3.0729,-1.339;1.6743,-.304,.0342;-1.3525,2.4211,1.3208;-3.5088,2.9091,1.5208;2.7854,-.1323,.8695;1.9138,-.6941,-1.2897;-1.5323,3.5436,2.0752;4.0836,-.3443,.4209;3.1991,-.9146,-1.7707;4.267,-.7367,-.8995;-3.0134,-.8332,-1.7202;-2.1045,-2.0286,-.8102;-2.2281,-1.5713,1.8197;-1.6895,.0674,2.1383;-5.0076,-1.2363,-.2673;-4.1008,-2.4262,.6627;.1953,-1.4807,1.9665;-.293,-1.989,.337;-5.5368,-3.5624,-1.0468;-4.7469,-2.6513,-2.3393;-3.8294,-3.8446,-1.4093;-.4737,1.8956,.9913;-4.5747,2.8169,1.385;-.7729,4.1631,2.5273;4.9256,-.2033,1.0847;3.3579,-1.2126,-2.7981; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF355/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 prochloraz CONF355 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2379.6923578549 39 39 39 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 -0.0478268710 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.433990 0.000000 5.424882 5.426128 0.000000 2.974877 2.974872 5.907501 0.000000 7.283603 5.214308 10.108257 4.681994 0.000000 5.553386 4.038994 8.589928 2.917630 2.276954 0.000000 5.627528 5.450425 9.379395 3.701399 2.286031 2.386381 0.000000 6.424588 7.421516 10.688673 5.371406 4.075376 4.564985 2.221530 0.000000 6.560120 3.848016 8.848699 3.756423 2.715194 1.476077 3.727189 5.915472 0.000000 4.525097 4.386628 8.142053 2.409191 3.626015 1.469065 2.895821 4.765752 2.504036 0.000000 7.697397 5.297452 10.229775 5.088616 3.245765 2.510421 4.487009 6.489782 1.530969 3.291628 0.000000 3.542704 3.532941 6.701151 1.447543 4.692011 2.503579 3.929227 5.738148 3.164986 1.518316 4.233571 0.000000 6.123200 4.740878 9.307287 3.633655 1.227163 1.348755 1.437082 3.579371 2.403481 2.506266 3.190856 3.606595 0.000000 8.815494 5.690243 10.707246 6.138662 4.386577 3.853848 5.915115 7.951944 2.526282 4.618787 1.529324 5.279795 4.544151 0.000000 2.721103 2.721151 4.548457 1.359990 5.857948 4.161743 4.975127 6.525922 4.753946 3.667215 6.136570 2.377208 4.897833 6.997388 0.000000 4.545455 5.315319 8.502512 3.144230 3.511714 3.108567 1.391372 2.261543 4.526769 3.153824 5.510811 3.740423 2.566368 6.915788 4.271170 0.000000 6.620234 6.789664 10.629213 5.017411 2.854488 3.573345 1.374808 1.310385 4.811907 4.044228 5.283415 5.201857 2.466225 6.720217 6.276788 2.219849 0.000000 1.753193 4.010973 4.004711 2.405319 7.035701 5.310361 5.824743 7.044664 6.031733 4.563581 7.341756 3.256254 5.996135 8.253555 1.400659 4.883216 7.020758 0.000000 4.011302 1.752616 4.005965 2.405173 6.172188 4.668391 5.749613 7.463610 4.892513 4.503416 6.336532 3.251552 5.415680 6.938005 1.400861 5.214211 7.091289 2.395395 0.000000 5.165105 6.619194 9.418289 4.379674 4.367571 4.335165 2.191493 1.385855 5.766056 4.315170 6.602638 4.967834 3.604101 8.054048 5.408507 1.364361 2.148598 5.797291 6.415349 0.000000 2.716630 4.537655 2.718489 3.681851 8.245726 6.570550 7.136057 8.315678 7.152890 5.886285 8.493672 4.502141 7.267251 9.274050 2.440469 6.165105 8.332987 1.389767 2.785119 7.027883 0.000000 4.537752 2.716369 2.719847 3.681754 7.511187 6.055691 7.074060 8.678810 6.207543 5.839149 7.628146 4.498722 6.789057 8.107109 2.440452 6.434430 8.393515 2.784647 1.389995 7.553389 2.431249 0.000000 4.001272 4.001076 1.758975 4.148631 8.427305 6.858691 7.655930 9.034588 7.200728 6.399415 8.592687 4.982099 7.582311 9.183509 2.789483 6.817650 8.922598 2.385344 2.385762 7.797575 1.389642 1.389658 0.000000 7.085051 3.623511 8.920544 4.146850 2.451646 2.089248 3.928529 6.099477 1.090378 3.365135 2.167307 3.888381 2.540981 2.773095 5.033105 4.753583 4.975349 6.389354 4.947864 5.979550 7.429010 6.213225 7.327129 0.000000 6.195708 3.282890 8.099473 3.458200 3.726294 2.083396 4.439374 6.638163 1.090618 2.586315 2.164277 2.731296 3.258884 2.759610 4.238667 4.990617 5.637904 5.507120 4.261122 6.300956 6.530264 5.503786 6.501746 1.755899 0.000000 5.188678 5.074965 8.794737 3.339583 4.152575 2.089646 3.696203 5.458912 2.661969 1.094432 2.960111 2.118132 3.177950 4.227916 4.474655 4.117624 4.669368 5.301761 5.252910 5.168301 6.580197 6.540403 7.090599 3.700301 2.672187 0.000000 4.245818 5.127401 8.481547 2.685702 3.825694 2.104254 2.449478 3.951907 3.410048 1.086703 4.088445 2.150331 2.625048 5.517681 3.984961 2.514301 3.430160 4.655561 5.031356 3.480296 6.037137 6.335849 6.734555 4.177471 3.641231 1.754108 0.000000 8.196802 5.953247 10.980134 5.602638 2.724590 2.751064 4.203414 6.028549 2.150684 3.721692 1.093597 4.887907 2.955230 2.164497 6.753355 5.409122 4.756885 7.952506 7.017458 6.357091 9.160725 8.349484 9.309541 2.500052 3.057859 3.491928 4.300733 0.000000 7.435185 5.761573 10.328817 5.112296 3.911209 2.743617 4.676677 6.562200 2.158067 3.026728 1.095408 4.025125 3.587510 2.162858 6.184743 5.610983 5.436181 7.261228 6.556514 6.650654 8.448516 7.841931 8.678463 3.065692 2.512554 2.361521 3.769626 1.761543 0.000000 3.036025 4.393156 6.686818 2.088745 5.624402 3.426058 4.596420 6.146127 4.122579 2.138537 5.000454 1.094025 4.480739 6.040728 2.702965 4.246949 5.760947 3.119363 3.765021 5.314097 4.335792 4.828120 5.034538 4.930168 3.646797 2.429486 2.445073 5.667422 4.588094 0.000000 4.285104 3.041937 6.531671 2.080684 4.967795 2.795775 4.670733 6.640793 2.913026 2.176267 3.979470 1.092735 4.048543 4.750231 2.607922 4.641127 5.977838 3.634223 3.031989 5.930229 4.676136 4.218011 4.887800 3.601213 2.144570 2.473372 3.069820 4.812449 3.846704 1.775434 0.000000 9.661333 6.777323 11.728406 7.082309 5.054827 4.674889 6.594094 8.505039 3.482326 5.352358 2.175957 6.130710 5.276721 1.093611 7.986571 7.675666 7.251539 9.203094 7.987284 8.733705 10.249951 9.156989 10.203938 3.777473 3.766859 4.809258 6.174281 2.509615 2.505054 6.802232 5.646952 0.000000 9.261523 5.581285 10.808523 6.433250 4.267287 4.170787 6.090481 8.135665 2.787502 5.177998 2.177988 5.785005 4.662331 1.094934 7.237094 7.116753 6.881255 8.566115 7.021180 8.258270 9.535139 8.153443 9.326820 2.587289 3.115870 4.980828 6.065328 2.522602 3.079027 6.658544 5.238242 1.767620 0.000000 8.587680 5.368161 10.136127 6.004445 5.109468 4.163665 6.426258 8.539684 2.790271 4.699321 2.180511 5.069977 5.086885 1.095334 6.701527 7.269677 7.368925 7.920248 6.551639 8.485558 8.844033 7.623339 8.687383 3.135488 2.575336 4.261333 5.698128 3.081523 2.525658 5.760440 4.358806 1.768144 1.769410 0.000000 3.694622 4.488510 7.432442 2.189563 3.923651 3.044067 2.161834 3.320543 4.372784 2.912579 5.552824 3.058715 2.895916 6.868174 3.219932 1.075662 3.243361 3.840434 4.196374 2.238650 5.109936 5.386608 5.742671 4.609581 4.615608 3.972848 2.477099 5.652363 5.651754 3.577425 3.943515 7.718684 7.073032 7.069221 0.000000 7.593705 7.359153 11.518077 5.820152 2.736896 3.896215 2.145781 2.138762 4.919824 4.543470 5.115143 5.846699 2.730456 6.489309 7.114362 3.247034 1.078450 7.945712 7.847384 3.203201 9.267601 9.182314 9.799108 5.040144 5.865092 4.995146 4.056016 4.398409 5.313791 6.446675 6.521389 6.894506 6.618291 7.262214 4.221601 0.000000 5.018798 7.164854 9.350961 4.824350 5.413487 5.271701 3.247420 2.158078 6.711688 5.094999 7.606997 5.543308 4.634497 9.054411 5.670901 2.196856 3.173458 5.818945 6.736508 1.079306 6.952646 7.748122 7.819956 6.929935 7.158834 5.958319 4.215000 7.409212 7.613887 5.753616 6.548042 9.754590 9.268956 9.432037 2.755092 4.191753 0.000000 2.858676 5.618973 2.866492 4.554950 9.151790 7.459624 7.874652 8.860186 8.119001 6.663846 9.420864 5.312247 8.129622 10.242642 3.418231 6.808625 9.000857 2.152096 3.866467 7.531580 1.081357 3.411731 2.157552 8.443368 7.506214 7.320247 6.703883 10.077816 9.305646 4.978439 5.566028 11.193165 10.548602 9.804490 5.793626 9.973281 7.322513 0.000000 5.619135 2.857350 2.869786 4.554309 7.952166 6.642341 7.774065 9.456138 6.598125 6.589476 8.001515 5.306788 7.360083 8.304968 3.417902 7.235806 9.099041 3.866065 2.151604 8.383615 3.412168 1.081432 2.158207 6.472900 5.869816 7.256407 7.175081 8.739924 8.311566 5.725003 4.874453 9.364975 8.244235 7.778975 6.221031 9.831620 8.621004 4.307245 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0457,-2.3796,1.5747;-.9754,2.1222,-1.2742;-6.1074,.5062,-.5711;-.3236,-.3064,.3154;3.9675,.4661,-1.3907;2.4385,.6331,.2882;3.0581,-1.4847,-.6205;3.7672,-3.5731,-.8872;2.5568,2.104,.2523;1.7645,.0588,1.4604;3.7721,2.6299,1.0206;.2662,.3033,1.4883;3.183,-.0532,-.6028;3.8386,4.1571,.976;-1.6566,-.0951,.1486;1.9225,-2.2883,-.6403;4.137,-2.3196,-.7914;-2.6032,-.993,.6581;-2.131,.9913,-.598;2.3839,-3.5618,-.8043;-3.9665,-.8238,.4477;-3.4874,1.1902,-.8273;-4.3859,.2738,-.2943;2.604,2.4137,-.7921;1.6392,2.5185,.6712;2.1848,.5203,2.3593;1.9715,-1.0063,1.522;4.6793,2.2011,.5857;3.7201,2.2896,2.0605;-.149,-.1541,2.3913;.0277,1.3696,1.4972;4.7086,4.5282,1.525;3.9156,4.5185,-.0547;2.9452,4.6072,1.4223;.933,-1.8757,-.5521;5.1453,-1.9388,-.825;1.8041,-4.4694,-.8748;-4.6779,-1.5319,.8499;-3.8282,2.0354,-1.4094; 0.2909691 0.1171998 0.0947314 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= 626 RedAO= T EigKep= 1.33D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.34D-07 NBFU= 624 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= 633 631 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91372085706 -2276.91372085693 0.000000000130 -2276.91372086 2 2.269883300435e+03 -1.012616521127e+04 3.199727817936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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 4.8449 255.91 0.0149 0.000 94 99 0.38806 95 98 -0.18262 96 98 0.55181 -2276.73567383 2 Singlet-A 4.9182 252.09 0.0002 0.000 97 98 0.70338 3 Singlet-A 5.0633 244.87 0.0002 0.000 97 99 0.70404 4 Singlet-A 5.2670 235.40 0.0016 0.000 95 100 -0.21491 96 99 0.12404 96 100 0.64857 5 Singlet-A 5.3037 233.77 0.1034 0.000 93 101 0.10216 97 100 0.20979 97 101 0.64327 6 Singlet-A 5.3852 230.23 0.0038 0.000 97 100 0.66595 97 101 -0.20168 7 Singlet-A 5.4031 229.47 0.0376 0.000 94 98 -0.32579 95 98 0.24345 96 99 0.54497 96 100 -0.11234 8 Singlet-A 5.4389 227.96 0.0115 0.000 94 98 0.19412 95 98 0.59229 96 98 0.25739 96 99 -0.18529 9 Singlet-A 5.5215 224.55 0.0008 0.000 94 100 0.68261 95 100 -0.12281 10 Singlet-A 5.5840 222.04 0.0260 0.000 94 98 0.26344 95 99 0.63043 96 99 0.13972 PT47817.600S 2021-12-10T11:49:38.000 -101.57205 -101.57129 -101.56915 -19.16584 -19.11139 -14.38426 -14.36472 -14.30836 -10.32523 -10.26801 -10.26243 -10.26231 -10.26065 -10.23765 -10.23296 -10.22060 -10.20975 -10.20971 -10.20395 -10.20330 -10.19075 -10.16535 -10.15558 -9.48665 -9.48594 -9.48366 -7.25140 -7.25069 -7.24833 -7.24149 -7.24094 -7.24078 -7.24020 -7.23848 -7.23811 -1.08765 -1.08122 -1.01968 -0.95968 -0.92907 -0.89301 -0.88958 -0.88744 -0.82953 -0.79545 -0.78116 -0.76007 -0.75747 -0.74096 -0.70623 -0.66697 -0.63903 -0.63670 -0.61669 -0.60835 -0.59773 -0.57302 -0.56030 -0.54773 -0.53459 -0.50720 -0.49647 -0.48468 -0.48304 -0.47555 -0.46560 -0.45968 -0.45841 -0.45517 -0.44134 -0.43828 -0.43321 -0.42242 -0.42041 -0.41926 -0.40889 -0.40083 -0.39639 -0.38359 -0.38221 -0.37970 -0.37026 -0.36234 -0.35126 -0.33763 -0.33620 -0.33318 -0.32644 -0.32194 -0.31127 -0.30553 -0.29317 -0.28689 -0.26988 -0.26631 -0.25843 -0.24430 -0.04722 -0.04107 -0.02951 -0.02347 0.00072 0.00729 0.00918 0.01266 0.01715 0.02321 0.02680 0.02852 0.03387 0.03634 0.03955 0.04053 0.04233 0.05154 0.05226 0.05449 0.05819 0.06125 0.06553 0.07250 0.07504 0.07648 0.07796 0.08043 0.08182 0.08627 0.08949 0.09082 0.09478 0.10048 0.10233 0.10435 0.10842 0.11235 0.11604 0.11957 0.12092 0.12517 0.12766 0.12922 0.13495 0.13532 0.13815 0.14262 0.14371 0.14680 0.14853 0.15362 0.15728 0.15951 0.16151 0.16647 0.16797 0.17087 0.17563 0.17649 0.18035 0.18160 0.18881 0.19450 0.19802 0.19854 0.20012 0.20234 0.20543 0.20811 0.21059 0.21429 0.21474 0.21829 0.21931 0.22430 0.22629 0.22728 0.23054 0.23307 0.23486 0.23631 0.23972 0.24159 0.24292 0.24719 0.24888 0.25091 0.25415 0.25840 0.25951 0.26466 0.26840 0.26957 0.27136 0.27791 0.27881 0.27974 0.28374 0.28595 0.28817 0.29104 0.29550 0.30125 0.30305 0.30499 0.31090 0.31327 0.31935 0.32403 0.32932 0.33202 0.33591 0.33922 0.34735 0.34810 0.35538 0.35787 0.36161 0.37029 0.37794 0.37926 0.38739 0.39338 0.39798 0.40649 0.41349 0.42077 0.43160 0.43546 0.43666 0.44640 0.44840 0.45547 0.45729 0.46214 0.46325 0.47102 0.47334 0.48240 0.48370 0.49094 0.49677 0.50063 0.51031 0.51771 0.52531 0.53007 0.53478 0.54117 0.54496 0.55151 0.55437 0.56158 0.57889 0.58649 0.59036 0.59496 0.59636 0.60601 0.61163 0.61245 0.62121 0.62364 0.62737 0.63687 0.63911 0.64345 0.65127 0.65375 0.65678 0.66407 0.67150 0.67409 0.67745 0.67990 0.68281 0.68737 0.69123 0.70319 0.70462 0.71445 0.71821 0.72213 0.72855 0.73328 0.74011 0.74295 0.75116 0.75785 0.76787 0.77706 0.77900 0.78934 0.79650 0.80523 0.81516 0.82075 0.82780 0.83280 0.83328 0.83829 0.84420 0.84806 0.85514 0.85744 0.86579 0.86970 0.87073 0.87391 0.88404 0.88938 0.89791 0.90576 0.90912 0.91491 0.92053 0.92402 0.93401 0.93747 0.94219 0.95207 0.95351 0.96417 0.96645 0.97356 0.97511 0.98810 0.99382 0.99608 1.00282 1.01111 1.01895 1.02166 1.03675 1.04207 1.05203 1.06875 1.07901 1.08217 1.10477 1.11536 1.11935 1.14154 1.14558 1.16215 1.17062 1.17651 1.18910 1.19253 1.20522 1.20933 1.22231 1.22769 1.23205 1.24722 1.25095 1.26438 1.27192 1.28532 1.29227 1.30492 1.30629 1.30824 1.32303 1.32517 1.33622 1.35423 1.36329 1.36589 1.38408 1.40589 1.42382 1.42923 1.45031 1.46214 1.47532 1.47836 1.50184 1.50826 1.53639 1.54540 1.54878 1.55306 1.55682 1.56649 1.57320 1.57685 1.58717 1.59338 1.59889 1.60267 1.60454 1.61669 1.62022 1.63274 1.64669 1.64783 1.65968 1.66967 1.67422 1.68038 1.68588 1.70286 1.70952 1.71812 1.72079 1.73831 1.74022 1.75006 1.75666 1.77153 1.77720 1.78422 1.79913 1.80498 1.81204 1.81762 1.82309 1.84011 1.84973 1.86689 1.87222 1.87930 1.88099 1.88511 1.90032 1.90329 1.91453 1.93980 1.94348 1.95209 1.95715 1.96108 1.97730 2.01689 2.02852 2.04614 2.05412 2.06463 2.07038 2.08504 2.09293 2.10901 2.12658 2.14313 2.15652 2.15785 2.17249 2.18863 2.20017 2.21224 2.22490 2.24321 2.24851 2.25738 2.26730 2.28129 2.28625 2.28885 2.29455 2.30975 2.32785 2.33624 2.35356 2.35626 2.37545 2.38611 2.40491 2.42544 2.43782 2.44351 2.45382 2.46175 2.48058 2.49081 2.50862 2.51817 2.52131 2.53452 2.54850 2.55507 2.55843 2.56600 2.57164 2.57544 2.58093 2.58543 2.58987 2.60451 2.62146 2.62506 2.63757 2.63996 2.65146 2.66381 2.67701 2.67953 2.68466 2.69699 2.69971 2.70985 2.72344 2.73785 2.75061 2.76750 2.77384 2.77983 2.78299 2.78673 2.79638 2.80874 2.82065 2.83832 2.84183 2.84574 2.86403 2.87870 2.88556 2.89663 2.91042 2.92336 2.94033 2.94346 2.94963 2.97250 2.97790 2.99277 3.01323 3.02745 3.04658 3.06347 3.08329 3.11100 3.12620 3.13648 3.16133 3.17302 3.17915 3.21867 3.23728 3.28827 3.32822 3.33761 3.34845 3.36835 3.37127 3.42565 3.42767 3.45766 3.53678 3.58403 3.59698 3.61037 3.62784 3.66085 3.70672 3.71783 3.76582 3.77780 3.79799 3.81509 3.82589 3.82800 3.83632 3.85641 3.88795 3.93202 3.94834 3.98026 4.00303 4.04488 4.04842 4.08371 4.11759 4.15718 4.22792 4.27669 4.30597 4.49628 4.74409 4.80800 4.81061 4.86660 5.10686 5.15640 5.20175 5.24349 5.29392 5.41634 5.77660 5.78788 9.76127 9.81075 9.84427 23.45257 23.78928 23.84488 23.86032 23.86588 23.87546 23.89503 23.91703 23.93756 23.95499 23.98418 23.99311 24.04346 24.11222 24.17999 25.81874 25.89365 25.91329 26.10960 26.27570 26.38646 26.57931 26.66414 26.74520 35.49624 35.57649 35.66754 49.97939 50.03230 215.75130 215.81012 215.84862 1-A. Mulliken charges: 1 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 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.392446 0.445889 0.365159 -0.010207 -0.410283 0.207393 -0.053368 -0.244273 -0.507078 -0.555788 -0.028430 -0.264712 0.186009 -0.645887 -1.254289 0.162242 0.048236 0.363170 -0.195352 -0.511859 -0.503100 -0.741351 0.766003 0.199810 0.179257 0.207743 0.230907 0.158551 0.146537 0.217322 0.196177 0.153409 0.150139 0.145253 0.247551 0.177702 0.165429 0.207422 0.206221 -0.00000 -4.9818 5.2065 6.5044 9.7074 -181.3411 -169.2631 -157.9464 19.8424 18.3989 -1.2389 -11.8243 0.2537 11.5705 19.8424 18.3989 -1.2389 -85.8167 90.1428 26.1355 -85.5575 70.0783 73.1066 -19.4812 14.2083 17.9690 -2.1936 -10550.6139 -4091.7965 -1076.8782 361.2384 225.7741 433.8136 -108.9291 65.6099 -45.8388 -2635.4242 -1946.9092 -834.8511 -87.2260 102.4007 32.3569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ19 PAULAPLA 2021-12-10T00:00:00.000 0 Electronic spectrum prochloraz CONF355 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9137209 RMSD=1.563e-10 PG=C01 [X(C15H16Cl3N3O2)] 0 2.5269260748 0.3816674922 2.5256619388 0 0.5503726164 -0.8939089572 -2.3727448583 0 5.9023308574 -1.011057034 -1.4863585038 0 0.4149303219 -0.0372014686 0.4728787408 0 -3.9284660475 1.2200506009 -0.741738335 0 -2.4831835722 -0.2556408681 0.2163905653 0 -2.6327597873 2.0033349204 0.9710226698 0 -2.8811582254 3.8348136908 2.2035717305 0 -2.9100931418 -1.2969294116 -0.7387382665 0 -1.7122797843 -0.7115349474 1.3808731113 0 -4.2153847216 -1.9872343478 -0.3343155757 0 -0.3001199851 -1.1576734505 1.0461379463 0 -3.0581872251 0.9570352766 0.0824994631 0 -4.6034829923 -3.0729241345 -1.3390491999 0 1.6742888381 -0.303957557 0.0342101401 0 -1.3525132388 2.4211253916 1.3207888314 0 -3.5088149411 2.9090517423 1.5208422328 0 2.7854128028 -0.1322527634 0.8695350427 0 1.9137689025 -0.6940774191 -1.2897487747 0 -1.5323371713 3.5435994697 2.0752398235 0 4.0835831078 -0.344313989 0.4209408841 0 3.1991118046 -0.9145990233 -1.7707383544 0 4.2670074885 -0.7366836847 -0.899477952 0 -3.0133743953 -0.8332013809 -1.7201726491 0 -2.1044697266 -2.0285833962 -0.8101528565 0 -2.2280723437 -1.5712799862 1.819709978 0 -1.6894867099 0.0674242416 2.1382541829 0 -5.0075955748 -1.2363250727 -0.267301648 0 -4.1008293727 -2.4262279074 0.662719713 0 0.1952784105 -1.4806576009 1.9665470159 0 -0.2929523046 -1.9890449225 0.3370264169 0 -5.5367744296 -3.5623696974 -1.0468239498 0 -4.7468995234 -2.6513300784 -2.3393346268 0 -3.8293642579 -3.8446489072 -1.4093177378 0 -0.4737057398 1.8956191785 0.9912585495 0 -4.5747003257 2.8168715694 1.3850296516 0 -0.7729103243 4.163123515 2.5273037459 0 4.9255504961 -0.203287062 1.0846692875 0 3.3578532314 -1.2126099218 -2.798106749 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5269,.3817,2.5257;.5504,-.8939,-2.3727;5.9023,-1.0111,-1.4864;.4149,-.0372,.4729;-3.9285,1.2201,-.7417;-2.4832,-.2556,.2164;-2.6328,2.0033,.971;-2.8812,3.8348,2.2036;-2.9101,-1.2969,-.7387;-1.7123,-.7115,1.3809;-4.2154,-1.9872,-.3343;-.3001,-1.1577,1.0461;-3.0582,.957,.0825;-4.6035,-3.0729,-1.339;1.6743,-.304,.0342;-1.3525,2.4211,1.3208;-3.5088,2.9091,1.5208;2.7854,-.1323,.8695;1.9138,-.6941,-1.2897;-1.5323,3.5436,2.0752;4.0836,-.3443,.4209;3.1991,-.9146,-1.7707;4.267,-.7367,-.8995;-3.0134,-.8332,-1.7202;-2.1045,-2.0286,-.8102;-2.2281,-1.5713,1.8197;-1.6895,.0674,2.1383;-5.0076,-1.2363,-.2673;-4.1008,-2.4262,.6627;.1953,-1.4807,1.9665;-.293,-1.989,.337;-5.5368,-3.5624,-1.0468;-4.7469,-2.6513,-2.3393;-3.8294,-3.8446,-1.4093;-.4737,1.8956,.9913;-4.5747,2.8169,1.385;-.7729,4.1631,2.5273;4.9256,-.2033,1.0847;3.3579,-1.2126,-2.7981; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF355/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prochloraz CONF355 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1065 A 1065 1561 1203 97 97 2379.6923578549 39 39 39 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 -0.0478268710 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.433990 0.000000 5.424882 5.426128 0.000000 2.974877 2.974872 5.907501 0.000000 7.283603 5.214308 10.108257 4.681994 0.000000 5.553386 4.038994 8.589928 2.917630 2.276954 0.000000 5.627528 5.450425 9.379395 3.701399 2.286031 2.386381 0.000000 6.424588 7.421516 10.688673 5.371406 4.075376 4.564985 2.221530 0.000000 6.560120 3.848016 8.848699 3.756423 2.715194 1.476077 3.727189 5.915472 0.000000 4.525097 4.386628 8.142053 2.409191 3.626015 1.469065 2.895821 4.765752 2.504036 0.000000 7.697397 5.297452 10.229775 5.088616 3.245765 2.510421 4.487009 6.489782 1.530969 3.291628 0.000000 3.542704 3.532941 6.701151 1.447543 4.692011 2.503579 3.929227 5.738148 3.164986 1.518316 4.233571 0.000000 6.123200 4.740878 9.307287 3.633655 1.227163 1.348755 1.437082 3.579371 2.403481 2.506266 3.190856 3.606595 0.000000 8.815494 5.690243 10.707246 6.138662 4.386577 3.853848 5.915115 7.951944 2.526282 4.618787 1.529324 5.279795 4.544151 0.000000 2.721103 2.721151 4.548457 1.359990 5.857948 4.161743 4.975127 6.525922 4.753946 3.667215 6.136570 2.377208 4.897833 6.997388 0.000000 4.545455 5.315319 8.502512 3.144230 3.511714 3.108567 1.391372 2.261543 4.526769 3.153824 5.510811 3.740423 2.566368 6.915788 4.271170 0.000000 6.620234 6.789664 10.629213 5.017411 2.854488 3.573345 1.374808 1.310385 4.811907 4.044228 5.283415 5.201857 2.466225 6.720217 6.276788 2.219849 0.000000 1.753193 4.010973 4.004711 2.405319 7.035701 5.310361 5.824743 7.044664 6.031733 4.563581 7.341756 3.256254 5.996135 8.253555 1.400659 4.883216 7.020758 0.000000 4.011302 1.752616 4.005965 2.405173 6.172188 4.668391 5.749613 7.463610 4.892513 4.503416 6.336532 3.251552 5.415680 6.938005 1.400861 5.214211 7.091289 2.395395 0.000000 5.165105 6.619194 9.418289 4.379674 4.367571 4.335165 2.191493 1.385855 5.766056 4.315170 6.602638 4.967834 3.604101 8.054048 5.408507 1.364361 2.148598 5.797291 6.415349 0.000000 2.716630 4.537655 2.718489 3.681851 8.245726 6.570550 7.136057 8.315678 7.152890 5.886285 8.493672 4.502141 7.267251 9.274050 2.440469 6.165105 8.332987 1.389767 2.785119 7.027883 0.000000 4.537752 2.716369 2.719847 3.681754 7.511187 6.055691 7.074060 8.678810 6.207543 5.839149 7.628146 4.498722 6.789057 8.107109 2.440452 6.434430 8.393515 2.784647 1.389995 7.553389 2.431249 0.000000 4.001272 4.001076 1.758975 4.148631 8.427305 6.858691 7.655930 9.034588 7.200728 6.399415 8.592687 4.982099 7.582311 9.183509 2.789483 6.817650 8.922598 2.385344 2.385762 7.797575 1.389642 1.389658 0.000000 7.085051 3.623511 8.920544 4.146850 2.451646 2.089248 3.928529 6.099477 1.090378 3.365135 2.167307 3.888381 2.540981 2.773095 5.033105 4.753583 4.975349 6.389354 4.947864 5.979550 7.429010 6.213225 7.327129 0.000000 6.195708 3.282890 8.099473 3.458200 3.726294 2.083396 4.439374 6.638163 1.090618 2.586315 2.164277 2.731296 3.258884 2.759610 4.238667 4.990617 5.637904 5.507120 4.261122 6.300956 6.530264 5.503786 6.501746 1.755899 0.000000 5.188678 5.074965 8.794737 3.339583 4.152575 2.089646 3.696203 5.458912 2.661969 1.094432 2.960111 2.118132 3.177950 4.227916 4.474655 4.117624 4.669368 5.301761 5.252910 5.168301 6.580197 6.540403 7.090599 3.700301 2.672187 0.000000 4.245818 5.127401 8.481547 2.685702 3.825694 2.104254 2.449478 3.951907 3.410048 1.086703 4.088445 2.150331 2.625048 5.517681 3.984961 2.514301 3.430160 4.655561 5.031356 3.480296 6.037137 6.335849 6.734555 4.177471 3.641231 1.754108 0.000000 8.196802 5.953247 10.980134 5.602638 2.724590 2.751064 4.203414 6.028549 2.150684 3.721692 1.093597 4.887907 2.955230 2.164497 6.753355 5.409122 4.756885 7.952506 7.017458 6.357091 9.160725 8.349484 9.309541 2.500052 3.057859 3.491928 4.300733 0.000000 7.435185 5.761573 10.328817 5.112296 3.911209 2.743617 4.676677 6.562200 2.158067 3.026728 1.095408 4.025125 3.587510 2.162858 6.184743 5.610983 5.436181 7.261228 6.556514 6.650654 8.448516 7.841931 8.678463 3.065692 2.512554 2.361521 3.769626 1.761543 0.000000 3.036025 4.393156 6.686818 2.088745 5.624402 3.426058 4.596420 6.146127 4.122579 2.138537 5.000454 1.094025 4.480739 6.040728 2.702965 4.246949 5.760947 3.119363 3.765021 5.314097 4.335792 4.828120 5.034538 4.930168 3.646797 2.429486 2.445073 5.667422 4.588094 0.000000 4.285104 3.041937 6.531671 2.080684 4.967795 2.795775 4.670733 6.640793 2.913026 2.176267 3.979470 1.092735 4.048543 4.750231 2.607922 4.641127 5.977838 3.634223 3.031989 5.930229 4.676136 4.218011 4.887800 3.601213 2.144570 2.473372 3.069820 4.812449 3.846704 1.775434 0.000000 9.661333 6.777323 11.728406 7.082309 5.054827 4.674889 6.594094 8.505039 3.482326 5.352358 2.175957 6.130710 5.276721 1.093611 7.986571 7.675666 7.251539 9.203094 7.987284 8.733705 10.249951 9.156989 10.203938 3.777473 3.766859 4.809258 6.174281 2.509615 2.505054 6.802232 5.646952 0.000000 9.261523 5.581285 10.808523 6.433250 4.267287 4.170787 6.090481 8.135665 2.787502 5.177998 2.177988 5.785005 4.662331 1.094934 7.237094 7.116753 6.881255 8.566115 7.021180 8.258270 9.535139 8.153443 9.326820 2.587289 3.115870 4.980828 6.065328 2.522602 3.079027 6.658544 5.238242 1.767620 0.000000 8.587680 5.368161 10.136127 6.004445 5.109468 4.163665 6.426258 8.539684 2.790271 4.699321 2.180511 5.069977 5.086885 1.095334 6.701527 7.269677 7.368925 7.920248 6.551639 8.485558 8.844033 7.623339 8.687383 3.135488 2.575336 4.261333 5.698128 3.081523 2.525658 5.760440 4.358806 1.768144 1.769410 0.000000 3.694622 4.488510 7.432442 2.189563 3.923651 3.044067 2.161834 3.320543 4.372784 2.912579 5.552824 3.058715 2.895916 6.868174 3.219932 1.075662 3.243361 3.840434 4.196374 2.238650 5.109936 5.386608 5.742671 4.609581 4.615608 3.972848 2.477099 5.652363 5.651754 3.577425 3.943515 7.718684 7.073032 7.069221 0.000000 7.593705 7.359153 11.518077 5.820152 2.736896 3.896215 2.145781 2.138762 4.919824 4.543470 5.115143 5.846699 2.730456 6.489309 7.114362 3.247034 1.078450 7.945712 7.847384 3.203201 9.267601 9.182314 9.799108 5.040144 5.865092 4.995146 4.056016 4.398409 5.313791 6.446675 6.521389 6.894506 6.618291 7.262214 4.221601 0.000000 5.018798 7.164854 9.350961 4.824350 5.413487 5.271701 3.247420 2.158078 6.711688 5.094999 7.606997 5.543308 4.634497 9.054411 5.670901 2.196856 3.173458 5.818945 6.736508 1.079306 6.952646 7.748122 7.819956 6.929935 7.158834 5.958319 4.215000 7.409212 7.613887 5.753616 6.548042 9.754590 9.268956 9.432037 2.755092 4.191753 0.000000 2.858676 5.618973 2.866492 4.554950 9.151790 7.459624 7.874652 8.860186 8.119001 6.663846 9.420864 5.312247 8.129622 10.242642 3.418231 6.808625 9.000857 2.152096 3.866467 7.531580 1.081357 3.411731 2.157552 8.443368 7.506214 7.320247 6.703883 10.077816 9.305646 4.978439 5.566028 11.193165 10.548602 9.804490 5.793626 9.973281 7.322513 0.000000 5.619135 2.857350 2.869786 4.554309 7.952166 6.642341 7.774065 9.456138 6.598125 6.589476 8.001515 5.306788 7.360083 8.304968 3.417902 7.235806 9.099041 3.866065 2.151604 8.383615 3.412168 1.081432 2.158207 6.472900 5.869816 7.256407 7.175081 8.739924 8.311566 5.725003 4.874453 9.364975 8.244235 7.778975 6.221031 9.831620 8.621004 4.307245 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0457,-2.3796,1.5747;-.9754,2.1222,-1.2742;-6.1074,.5062,-.5711;-.3236,-.3064,.3154;3.9675,.4661,-1.3907;2.4385,.6331,.2882;3.0581,-1.4847,-.6205;3.7672,-3.5731,-.8872;2.5568,2.104,.2523;1.7645,.0588,1.4604;3.7721,2.6299,1.0206;.2662,.3033,1.4883;3.183,-.0532,-.6028;3.8386,4.1571,.976;-1.6566,-.0951,.1486;1.9225,-2.2883,-.6403;4.137,-2.3196,-.7914;-2.6032,-.993,.6581;-2.131,.9913,-.598;2.3839,-3.5618,-.8043;-3.9665,-.8238,.4477;-3.4874,1.1902,-.8273;-4.3859,.2738,-.2943;2.604,2.4137,-.7921;1.6392,2.5185,.6712;2.1848,.5203,2.3593;1.9715,-1.0063,1.522;4.6793,2.2011,.5857;3.7201,2.2896,2.0605;-.149,-.1541,2.3913;.0277,1.3696,1.4972;4.7086,4.5282,1.525;3.9156,4.5185,-.0547;2.9452,4.6072,1.4223;.933,-1.8757,-.5521;5.1453,-1.9388,-.825;1.8041,-4.4694,-.8748;-4.6779,-1.5319,.8499;-3.8282,2.0354,-1.4094; 0.2909691 0.1171998 0.0947314 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= 1065 RedAO= T EigKep= 1.08D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.71D-07 NBFU= 1061 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= 1158 1158 1158 1158 1158 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91815827975 -2276.99052736313 -0.072369083380 -2276.99041423643 0.000113126701 -2276.99101925510 -0.000605018668 -2276.99106928973 -0.000050034631 -2276.99107319651 -0.000003906775 -2276.99107432156 -0.000001125053 -2276.99107433724 -0.000000015684 -2276.99107434396 -0.000000006717 -2276.99107434384 0.000000000123 -2276.99107434428 -0.000000000446 -2276.99107434403 0.000000000256 -2276.99107434399 0.000000000039 -2276.99107434 13 2.269567494257e+03 -1.012635982351e+04 3.200160882867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT44637.400S 2021-12-10T12:20:43.000 -101.56969 -101.56898 -101.56685 -19.16494 -19.10987 -14.38267 -14.36332 -14.30745 -10.32167 -10.26506 -10.25972 -10.25962 -10.25809 -10.23543 -10.23097 -10.21846 -10.20742 -10.20739 -10.20222 -10.20145 -10.18918 -10.16426 -10.15447 -9.48440 -9.48373 -9.48148 -7.24840 -7.24774 -7.24542 -7.23964 -7.23910 -7.23898 -7.23840 -7.23670 -7.23632 -1.08404 -1.07728 -1.01609 -0.95701 -0.92544 -0.88934 -0.88679 -0.88383 -0.82667 -0.79359 -0.77955 -0.75745 -0.75517 -0.73848 -0.70459 -0.66468 -0.63689 -0.63409 -0.61439 -0.60663 -0.59646 -0.57155 -0.55805 -0.54608 -0.53184 -0.50493 -0.49496 -0.48314 -0.48153 -0.47330 -0.46452 -0.45797 -0.45664 -0.45354 -0.43980 -0.43727 -0.43167 -0.42020 -0.41882 -0.41780 -0.40675 -0.39999 -0.39504 -0.38279 -0.38125 -0.37890 -0.36950 -0.36155 -0.35091 -0.33644 -0.33506 -0.33294 -0.32531 -0.32117 -0.31030 -0.30453 -0.29266 -0.28620 -0.26884 -0.26563 -0.25730 -0.24365 -0.04829 -0.04173 -0.03058 -0.02268 -0.00089 0.00635 0.00820 0.01168 0.01582 0.02154 0.02454 0.02689 0.03268 0.03447 0.03862 0.03959 0.04046 0.04963 0.05086 0.05170 0.05599 0.05970 0.06343 0.07063 0.07324 0.07465 0.07662 0.07898 0.08138 0.08431 0.08772 0.08864 0.09205 0.09741 0.10051 0.10170 0.10573 0.10983 0.11391 0.11608 0.11769 0.12166 0.12522 0.12629 0.13209 0.13282 0.13596 0.13895 0.14175 0.14246 0.14558 0.14982 0.15417 0.15613 0.15883 0.16163 0.16323 0.16668 0.17044 0.17175 0.17222 0.17706 0.18426 0.18800 0.18951 0.19307 0.19353 0.19520 0.19857 0.20087 0.20394 0.20711 0.20884 0.21035 0.21164 0.21374 0.21803 0.21832 0.22107 0.22467 0.22595 0.22877 0.23003 0.23277 0.23463 0.23818 0.24176 0.24254 0.24341 0.24621 0.25001 0.25105 0.25684 0.25865 0.26098 0.26241 0.26772 0.26830 0.27155 0.27319 0.27596 0.27756 0.28395 0.28510 0.28726 0.29213 0.29448 0.29686 0.29759 0.29998 0.30333 0.30744 0.30800 0.31672 0.31821 0.32043 0.32614 0.32835 0.33518 0.33547 0.34178 0.34558 0.34878 0.35333 0.35505 0.35772 0.36048 0.36406 0.36589 0.37192 0.37509 0.37768 0.38235 0.38816 0.39026 0.39125 0.39552 0.40213 0.40816 0.41122 0.41299 0.41485 0.41885 0.42219 0.42551 0.42628 0.42855 0.43371 0.43950 0.44033 0.44356 0.44467 0.44998 0.45342 0.45817 0.46402 0.46667 0.46924 0.47575 0.47713 0.48073 0.48763 0.48969 0.49436 0.49718 0.50305 0.50810 0.51136 0.51378 0.52241 0.52535 0.52857 0.53070 0.53533 0.53737 0.54116 0.54850 0.55083 0.55552 0.55745 0.56424 0.56689 0.57007 0.57348 0.57612 0.57684 0.57971 0.58611 0.59179 0.59255 0.59526 0.59945 0.60159 0.60650 0.60789 0.61296 0.61440 0.61570 0.61890 0.62687 0.63227 0.63556 0.63644 0.63997 0.64235 0.64457 0.64876 0.65306 0.65453 0.66095 0.66449 0.66885 0.67105 0.67766 0.67994 0.68721 0.69473 0.69589 0.70026 0.70358 0.70384 0.71661 0.71829 0.72048 0.72662 0.72916 0.73473 0.73589 0.74302 0.74856 0.74936 0.75496 0.75757 0.76109 0.76485 0.76696 0.77015 0.77817 0.77897 0.78709 0.79015 0.79514 0.79992 0.80209 0.81333 0.81914 0.82594 0.82957 0.83537 0.84142 0.84783 0.84935 0.86568 0.86871 0.87202 0.87784 0.88743 0.88765 0.90058 0.90289 0.90657 0.90943 0.91596 0.92105 0.92402 0.93338 0.94359 0.94948 0.95554 0.96249 0.96514 0.98115 0.98561 0.99177 0.99231 1.00129 1.00500 1.01211 1.01949 1.02499 1.02976 1.03258 1.03960 1.04712 1.05017 1.06141 1.06398 1.07210 1.07697 1.08155 1.08578 1.08745 1.09131 1.09724 1.10020 1.10608 1.11215 1.11447 1.11933 1.12316 1.12501 1.12851 1.13058 1.13619 1.14207 1.14329 1.14791 1.15181 1.15531 1.15906 1.16019 1.16651 1.16723 1.17211 1.17586 1.18093 1.18490 1.18958 1.19203 1.19440 1.19900 1.20242 1.20532 1.20978 1.21957 1.22222 1.22441 1.23315 1.23332 1.23743 1.24282 1.24344 1.24864 1.25319 1.26181 1.26682 1.27004 1.27586 1.28134 1.28569 1.29354 1.29720 1.30480 1.30893 1.31041 1.31277 1.31420 1.32072 1.32832 1.32929 1.33617 1.34224 1.34693 1.35205 1.35573 1.35949 1.36730 1.36938 1.37635 1.37760 1.38410 1.38542 1.39259 1.39525 1.39862 1.40487 1.41068 1.41740 1.42515 1.42886 1.43895 1.44080 1.44743 1.45909 1.46210 1.46548 1.46706 1.47415 1.48242 1.48839 1.50280 1.50606 1.50876 1.51355 1.51961 1.52617 1.53020 1.53767 1.54153 1.55199 1.55718 1.55813 1.56586 1.58102 1.58162 1.58538 1.59926 1.60077 1.60919 1.61205 1.61868 1.62795 1.62827 1.64152 1.64686 1.65425 1.66144 1.66517 1.66791 1.67400 1.68267 1.68835 1.70410 1.71552 1.72532 1.73313 1.73360 1.74543 1.75456 1.76500 1.77553 1.78712 1.79156 1.80152 1.81231 1.82541 1.82988 1.83709 1.84459 1.84849 1.85966 1.87161 1.87854 1.88512 1.89821 1.90139 1.90541 1.90873 1.91296 1.92257 1.93001 1.94888 1.95343 1.95875 1.96729 1.97787 1.98181 1.98730 2.00752 2.01175 2.02089 2.02691 2.03107 2.04910 2.05429 2.06007 2.07229 2.08397 2.09047 2.09265 2.09536 2.11205 2.11546 2.11885 2.12364 2.13326 2.13860 2.14358 2.15749 2.16886 2.17758 2.18182 2.18456 2.18844 2.19438 2.19923 2.20147 2.21273 2.21709 2.21995 2.23611 2.24256 2.24599 2.24786 2.25369 2.25901 2.27535 2.27942 2.29310 2.30351 2.31493 2.32157 2.32718 2.32881 2.33531 2.34639 2.35197 2.36267 2.37936 2.38596 2.39895 2.40507 2.41607 2.42347 2.43215 2.44815 2.45303 2.46947 2.48140 2.50712 2.51418 2.53341 2.54296 2.55141 2.55292 2.57230 2.58210 2.60098 2.60539 2.61858 2.64088 2.64494 2.65702 2.66037 2.66369 2.67812 2.71533 2.72765 2.73386 2.73638 2.74506 2.75894 2.76624 2.78688 2.79461 2.79492 2.80515 2.81072 2.81341 2.82425 2.82963 2.84069 2.84748 2.84984 2.85468 2.86478 2.87025 2.87327 2.87867 2.89320 2.89910 2.90540 2.91321 2.91869 2.92344 2.92890 2.93908 2.94540 2.95396 2.96003 2.96817 2.97317 2.98108 2.98424 2.99604 2.99955 3.01303 3.01334 3.03019 3.03721 3.04429 3.04980 3.05255 3.07709 3.08768 3.09749 3.10994 3.11697 3.12340 3.13072 3.14687 3.15370 3.16419 3.17168 3.17509 3.18804 3.19223 3.19801 3.20042 3.20699 3.21209 3.21940 3.22192 3.23103 3.23489 3.24210 3.24966 3.25384 3.25690 3.25920 3.26279 3.28448 3.29038 3.29544 3.29973 3.30714 3.31604 3.32931 3.33910 3.34508 3.35273 3.36470 3.37110 3.37874 3.38562 3.38597 3.39687 3.41726 3.42222 3.43160 3.43868 3.44521 3.45115 3.45595 3.47900 3.48562 3.50799 3.51139 3.52254 3.54176 3.55541 3.55936 3.56624 3.58132 3.59250 3.59533 3.60634 3.61824 3.62090 3.64076 3.64222 3.64985 3.65744 3.66533 3.66830 3.67605 3.69158 3.69504 3.71308 3.72083 3.73151 3.74404 3.76265 3.77976 3.78968 3.80023 3.81025 3.81936 3.83034 3.84603 3.85082 3.86424 3.86496 3.87784 3.88908 3.90515 3.91654 3.94336 3.94717 3.95555 3.98105 3.98572 3.99465 4.00204 4.02681 4.03784 4.04990 4.06941 4.07873 4.09121 4.11900 4.12236 4.12317 4.14175 4.14653 4.15707 4.17660 4.18281 4.19644 4.20918 4.21210 4.23375 4.24582 4.25062 4.25417 4.26366 4.26836 4.27869 4.29769 4.30904 4.31225 4.31884 4.32118 4.32517 4.33203 4.33679 4.34784 4.35377 4.38212 4.39017 4.40157 4.40841 4.41786 4.42285 4.43214 4.45392 4.45882 4.47305 4.47907 4.49039 4.49827 4.51088 4.51546 4.52100 4.53148 4.54302 4.55386 4.56444 4.57807 4.58840 4.59347 4.60223 4.63008 4.64745 4.64836 4.66082 4.67012 4.68228 4.69634 4.70392 4.71621 4.73171 4.73841 4.76255 4.78381 4.79493 4.81430 4.83616 4.84357 4.85914 4.89148 4.91086 4.92255 4.93289 4.94972 4.95689 4.96074 4.97979 5.02913 5.04362 5.08211 5.09257 5.10755 5.12556 5.14587 5.16394 5.18140 5.18764 5.19817 5.20705 5.21449 5.23409 5.24881 5.25608 5.25699 5.25974 5.27440 5.28320 5.28616 5.29992 5.33847 5.34792 5.36608 5.40668 5.43455 5.45126 5.46061 5.48866 5.50320 5.54871 5.57127 5.60777 5.61042 5.62762 5.64715 5.67939 5.68980 5.71562 5.71615 5.73152 5.75952 5.78032 5.79953 5.80673 5.81861 5.82835 5.82920 5.85135 5.89627 5.91866 5.92270 5.94251 5.95636 5.98374 5.98949 6.02923 6.06061 6.11489 6.18522 6.28867 6.32974 6.39091 6.43486 6.46942 6.53605 6.53909 6.80849 6.88274 6.97443 7.08867 7.11392 7.12236 7.14900 7.18142 7.18707 7.19854 7.21071 7.23749 7.25695 7.26986 7.27874 7.28780 7.29838 7.32322 7.32684 7.33451 7.34968 7.36713 7.37224 7.38027 7.38746 7.38883 7.40471 7.40916 7.41487 7.41800 7.42337 7.46622 7.50414 7.54449 7.55537 7.56266 7.59510 7.61856 7.62226 7.65003 7.66656 7.69253 7.72385 7.76076 7.80796 7.82504 7.83402 7.85158 7.85763 7.90858 7.91562 7.91964 7.92872 7.93770 7.97523 8.00180 8.03931 8.07811 8.09891 8.11418 8.13581 8.17237 8.18413 8.23131 8.25525 8.27241 8.29631 8.37286 8.37631 8.39194 8.41039 8.43982 8.46621 8.47641 8.49573 8.55359 8.59441 9.31814 10.02108 10.06701 10.11390 10.43491 10.52698 10.57641 10.58810 10.63204 10.66348 10.68049 10.77617 10.89589 11.07993 11.10188 11.18783 11.43696 11.45723 11.92287 14.41904 14.47337 14.48947 14.57598 14.67918 14.69204 14.86050 14.92829 15.10069 15.14241 24.00625 24.25344 24.32595 24.44823 24.49592 24.53394 24.54615 24.88165 24.92398 25.04370 25.20100 25.31423 25.36067 25.58177 25.74704 26.01637 26.08255 26.26102 26.85079 27.20851 27.36072 28.08342 28.38674 28.50379 36.14342 36.19805 36.33610 50.30039 50.47345 216.02538 216.08877 216.13473 1-A. Mulliken charges: 1 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 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.400119 -0.350691 -0.311397 -0.406802 -0.816334 -0.294727 -0.821768 -0.987662 -0.628503 -0.281867 0.190025 0.016485 1.295718 -0.701631 0.039565 0.194232 0.555637 1.117490 0.635910 -0.121470 -1.007514 -0.828975 0.955364 0.192675 0.188323 0.167450 0.223443 0.151151 0.140024 0.176595 0.174201 0.150107 0.163490 0.162280 0.326140 0.205955 0.192603 0.173784 0.170814 -0.00000 -4.8159 5.0907 6.3711 9.4710 -180.8722 -168.7704 -157.4568 19.4441 18.2027 -1.0432 -11.8391 0.2628 11.5763 19.4441 18.2027 -1.0432 -81.5945 88.1196 25.2772 -84.1232 68.4004 72.3231 -19.4229 13.9847 17.4240 -2.4032 -10534.6630 -4082.7569 -1074.4304 354.6164 220.7747 422.8616 -106.6109 64.2924 -45.3908 -2624.0088 -1939.4374 -833.7429 -84.6446 100.2769 31.3095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ19 PAULAPLA 2021-12-10T00:00:00.000 0 Single Point prochloraz CONF355 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9910743 RMSD=2.605e-09 Dipole=1.4071229,-3.4317535,0.3569597 Quadrupole=-2.2005168,-3.6404889,5.8410057,19.9409865,-0.111961,-6.6907293 PG=C01 [X(C15H16Cl3N3O2)] 0 2.5269260748 0.3816674922 2.5256619388 0 0.5503726164 -0.8939089572 -2.3727448583 0 5.9023308574 -1.011057034 -1.4863585038 0 0.4149303219 -0.0372014686 0.4728787408 0 -3.9284660475 1.2200506009 -0.741738335 0 -2.4831835722 -0.2556408681 0.2163905653 0 -2.6327597873 2.0033349204 0.9710226698 0 -2.8811582254 3.8348136908 2.2035717305 0 -2.9100931418 -1.2969294116 -0.7387382665 0 -1.7122797843 -0.7115349474 1.3808731113 0 -4.2153847216 -1.9872343478 -0.3343155757 0 -0.3001199851 -1.1576734505 1.0461379463 0 -3.0581872251 0.9570352766 0.0824994631 0 -4.6034829923 -3.0729241345 -1.3390491999 0 1.6742888381 -0.303957557 0.0342101401 0 -1.3525132388 2.4211253916 1.3207888314 0 -3.5088149411 2.9090517423 1.5208422328 0 2.7854128028 -0.1322527634 0.8695350427 0 1.9137689025 -0.6940774191 -1.2897487747 0 -1.5323371713 3.5435994697 2.0752398235 0 4.0835831078 -0.344313989 0.4209408841 0 3.1991118046 -0.9145990233 -1.7707383544 0 4.2670074885 -0.7366836847 -0.899477952 0 -3.0133743953 -0.8332013809 -1.7201726491 0 -2.1044697266 -2.0285833962 -0.8101528565 0 -2.2280723437 -1.5712799862 1.819709978 0 -1.6894867099 0.0674242416 2.1382541829 0 -5.0075955748 -1.2363250727 -0.267301648 0 -4.1008293727 -2.4262279074 0.662719713 0 0.1952784105 -1.4806576009 1.9665470159 0 -0.2929523046 -1.9890449225 0.3370264169 0 -5.5367744296 -3.5623696974 -1.0468239498 0 -4.7468995234 -2.6513300784 -2.3393346268 0 -3.8293642579 -3.8446489072 -1.4093177378 0 -0.4737057398 1.8956191785 0.9912585495 0 -4.5747003257 2.8168715694 1.3850296516 0 -0.7729103243 4.163123515 2.5273037459 0 4.9255504961 -0.203287062 1.0846692875 0 3.3578532314 -1.2126099218 -2.798106749