Gaussian 16 GINC-VELLON APULGAR Optimization Triflumezopyrim CONF5 gas EM64L-G16RevC.01 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C20H13F3N4O2)] C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 385.2348095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5639,-1.0569,.324;5.4679,-.1646,-1.6263;6.4807,.8577,-.0251;-.6087,1.7746,-1.0758;1.1778,-2.1007,.9059;-1.8416,-.1127,-.8654;-.9949,-2.0062,.1767;-6.2609,1.395,.0047;-4.5707,2.3092,1.3796;-2.0283,-1.361,-.4136;.4473,-.0618,-.0506;-2.9295,.591,-1.534;-.6194,.6255,-.6805;.3555,-1.3844,.3812;1.7129,.6647,.1693;-3.2575,-2.0404,-.5268;-1.1246,-3.2744,.6368;-3.9707,1.1114,-.5849;2.9364,.0919,-.161;-3.3849,-3.3189,-.0595;1.7131,1.9441,.7278;-2.2938,-3.9597,.536;4.1255,.7772,.0577;2.8963,2.6249,.9433;4.1117,2.0482,.6094;-5.3265,.9285,-.8081;-3.6486,1.8414,.5555;5.4119,.1086,-.3151;-5.8325,2.0609,1.0638;-3.3788,-.058,-2.2885;-2.4674,1.4198,-2.0667;-4.1084,-1.5472,-.9646;-.2264,-3.6745,1.0816;2.9586,-.8985,-.5947;-4.3365,-3.8249,-.1493;.7789,2.4119,1.0025;-2.3618,-4.9673,.9159;2.8743,3.615,1.3781;5.0301,2.59,.785;-5.6753,.3848,-1.6838;-2.6165,2.0612,.8072;-6.5888,2.4426,1.7399; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5529901/Gau-2897672.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5529901/" chk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF5/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Triflumezopyrim CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3379 1.3405 1.337 1.2153 1.2102 1.3406 1.458 1.4397 1.3538 1.5006 1.3553 1.3234 1.3224 1.3222 1.3242 1.409 1.4167 1.3943 1.4758 1.5018 1.0919 1.0883 1.3908 1.3959 1.3671 1.0766 1.359 1.0793 1.3862 1.3918 1.3897 1.0815 1.3985 1.0814 1.382 1.0803 1.079 1.3857 1.4969 1.3861 1.0816 1.0806 1.0882 1.0848 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 120.0025 123.5279 116.4149 123.2915 121.3899 115.3166 116.1458 116.7131 118.9737 122.9148 118.1114 123.2499 118.2382 118.5094 113.2476 109.6961 105.9734 110.9399 109.8649 106.808 116.7751 126.6372 116.5872 115.1717 130.612 114.2086 121.0856 120.7261 118.1856 120.3134 120.0823 119.5927 121.9466 114.0239 124.0295 122.0443 122.6248 115.306 120.8181 119.3718 119.81 120.0893 119.4145 120.4951 120.9313 119.9026 119.1652 118.146 119.9376 121.9152 120.4275 118.4158 121.1567 120.5462 119.7513 119.7023 119.0909 121.0719 119.8368 123.0398 116.3575 120.6023 122.3375 116.5618 121.0992 106.5578 107.0734 111.5783 107.0317 111.7483 112.504 126.4499 116.7994 116.7507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 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 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 178.498 -1.3671 -4.2909 175.844 76.6137 -47.922 -162.8789 -100.7905 134.6738 19.7169 -176.0767 3.6859 1.2266 -179.0108 1.321 -178.8074 -179.2154 0.6562 -178.9061 1.9995 1.6004 -177.494 -0.291 179.762 179.213 -0.7341 0.0879 -179.6694 0.4472 -179.6493 -0.594 178.9592 -0.1968 179.8996 179.321 -1.922 -0.5452 178.2119 179.7455 0.0097 0.3302 -179.4057 178.5292 -2.5505 -2.0569 176.8634 -132.7702 47.8319 47.7862 -131.6117 -132.9415 48.9607 -9.0835 172.8187 108.7859 -69.3119 -179.5157 0.5812 -0.1029 179.9941 179.5911 -0.0701 0.1761 -179.4851 0.0711 179.686 -178.6921 0.9229 -0.2011 -179.825 179.7405 0.1167 -179.0051 0.7423 -0.7772 178.9702 179.2566 -0.2767 1.04 -178.4932 -0.073 179.868 179.8296 -0.2294 0.3008 179.9168 -179.3099 0.306 -0.074 -179.9359 179.5897 -0.2723 0.1769 179.9266 -179.7625 -0.0128 -58.1055 61.0851 -178.4764 121.8351 -118.9744 1.4642 -0.1042 -179.8571 179.7578 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 716 A 1148 745 2667.0414798198 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.15D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 7.89D-07 NBFU= 712 Berny optimization. local minimum Step number 34 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00260 0.00769 0.00993 0.01209 0.01256 0.01496 0.01607 0.01643 0.01741 0.01821 0.01878 0.01989 0.02148 0.02198 0.02204 0.02232 0.02241 0.02256 0.02261 0.02273 0.02286 0.02298 0.02303 0.02372 0.02383 0.02422 0.02429 0.02447 0.02519 0.02598 0.02714 0.03477 0.03975 0.05306 0.06065 0.06931 0.10225 0.10571 0.11005 0.13380 0.15315 0.15514 0.15698 0.15919 0.15967 0.16001 0.16011 0.16012 0.16017 0.16064 0.16130 0.21540 0.21936 0.22342 0.22630 0.22764 0.22893 0.23180 0.23453 0.23553 0.23605 0.24424 0.24599 0.24637 0.24908 0.24996 0.25044 0.25457 0.25634 0.26507 0.26893 0.28595 0.31617 0.32378 0.33553 0.34180 0.34758 0.34969 0.35090 0.35250 0.35472 0.35554 0.35795 0.35816 0.35866 0.36003 0.36120 0.36133 0.36371 0.36959 0.37473 0.38239 0.40246 0.41991 0.43134 0.43679 0.44254 0.45008 0.45226 0.45710 0.46705 0.47437 0.48367 0.48505 0.49217 0.50623 0.51743 0.53317 0.53674 0.54371 0.56051 0.56996 0.57143 0.57308 0.60730 0.61754 0.63347 0.97441 0.99733 -5.29065835e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56985 2.55840 2.56182 2.31616 2.30183 2.55346 2.78698 2.75508 2.58406 2.87671 2.57975 2.52365 2.52123 2.52049 2.52577 2.67358 2.69555 2.65513 2.80419 2.85292 2.06278 2.05822 2.64993 2.65274 2.59840 2.03563 2.58196 2.04276 2.63098 2.64320 2.62952 2.04105 2.65568 2.04741 2.62987 2.04192 2.04270 2.63534 2.83926 2.62857 2.04814 2.04582 2.05814 2.05160 2.05127 2.10221 2.15816 2.02195 2.15423 2.11487 2.01408 2.02260 2.03124 2.06527 2.15474 2.06317 2.13981 2.07751 2.06586 1.98122 1.90413 1.83559 1.93882 1.91449 1.88464 2.02858 2.21244 2.04211 2.00583 2.27863 1.99842 2.10229 2.11930 2.06159 2.10000 2.08625 2.09666 2.12632 1.97710 2.17977 2.13308 2.12943 2.02050 2.10380 2.09534 2.08404 2.09572 2.08585 2.10159 2.11126 2.08676 2.08510 2.06624 2.09050 2.12644 2.11141 2.08367 2.08715 2.10467 2.08721 2.09130 2.07358 2.09896 2.11062 2.14566 2.03000 2.10753 2.13451 2.04585 2.10279 1.85663 1.85443 1.95404 1.86696 1.96510 1.95927 2.21178 2.03595 2.03546 3.07535 -0.07029 -0.11282 3.02472 1.38627 -0.78603 -2.80396 -1.71224 2.39865 0.38071 -3.01495 0.13730 0.08202 -3.04892 0.00509 -3.13267 -3.13434 0.01108 -3.09455 0.07086 0.04500 -3.07278 -0.00543 3.13428 3.13816 -0.00531 0.00122 -3.13783 0.00716 -3.13590 -0.00663 3.12579 -0.00448 3.13857 3.13645 -0.03014 -0.00919 3.10741 3.10263 -0.05089 -0.03499 3.09467 3.12726 -0.04277 -0.01828 3.09488 -2.44847 0.69601 0.69693 -2.44178 -2.25490 0.90746 -0.10147 3.06088 1.98076 -1.14006 3.13672 -0.00542 -0.00767 3.13338 3.13884 -0.01491 0.00006 3.12950 0.00164 3.13569 -3.11480 0.01925 -0.00242 -3.13867 3.14128 0.00503 -3.13293 0.00601 -0.01089 3.12806 3.13580 0.00367 0.01371 -3.11842 0.01108 3.10572 -3.12998 -0.03533 0.00417 3.14031 -3.12981 0.00633 0.00433 -3.14090 -3.12511 0.01283 -0.00655 -3.14021 -3.10110 0.04843 -1.56293 0.52805 2.63618 1.53238 -2.65983 -0.55170 -0.00111 3.13249 -3.13905 -0.00545 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00004 -0.00000 -0.00004 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00004 0.00007 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00006 0.00004 0.00002 -0.00000 -0.00010 -0.00007 -0.00007 -0.00005 -0.00003 -0.00003 0.00002 -0.00004 -0.00002 -0.00009 0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 0.00011 -0.00011 0.00004 0.00003 -0.00011 0.00011 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00002 -0.00000 0.00015 0.00017 0.00015 0.00017 0.00004 0.00005 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00046 0.00044 0.00043 0.00045 0.00044 0.00042 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 0.00009 0.00002 0.00002 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00009 0.00001 -0.00002 0.00000 0.00005 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00005 -0.00006 0.00011 -0.00006 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00006 0.00003 0.00003 -0.00010 0.00008 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00008 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00005 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00016 0.00003 0.00005 -0.00008 -0.00014 -0.00010 -0.00012 -0.00004 -0.00000 -0.00002 0.00005 0.00019 -0.00006 0.00009 -0.00009 0.00003 -0.00010 0.00002 0.00008 -0.00010 0.00009 -0.00009 0.00002 0.00004 0.00002 0.00003 0.00005 -0.00002 -0.00010 0.00013 -0.00006 -0.00000 0.00010 -0.00013 0.00008 0.00005 -0.00005 -0.00008 -0.00024 -0.00040 -0.00003 -0.00019 0.00013 0.00035 -0.00007 0.00015 0.00020 -0.00003 0.00040 0.00017 0.00009 0.00006 0.00003 0.00001 0.00007 0.00005 -0.00015 -0.00006 0.00007 0.00016 0.00010 0.00009 -0.00013 -0.00014 0.00003 0.00000 0.00007 0.00004 -0.00004 -0.00000 -0.00005 -0.00002 -0.00004 0.00004 -0.00002 0.00006 0.00004 -0.00001 0.00002 -0.00004 0.00005 -0.00015 -0.00003 -0.00024 0.00001 -0.00003 0.00004 0.00000 0.00006 0.00007 0.00007 0.00008 -0.00012 -0.00003 0.00009 0.00018 0.00009 0.00012 0.00011 -0.00012 -0.00008 -0.00009 0.00007 -0.00003 0.00006 -0.00003 -0.00002 0.00003 0.00010 0.00002 0.00003 0.00002 0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00008 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00007 -0.00006 -0.00002 0.00005 -0.00000 0.00005 -0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00006 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00013 0.00015 0.00001 -0.00001 -0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00006 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00022 0.00007 0.00007 -0.00008 -0.00024 -0.00018 -0.00018 -0.00010 -0.00003 -0.00004 0.00007 0.00015 -0.00008 0.00000 -0.00008 0.00006 -0.00011 0.00003 0.00005 -0.00012 0.00007 -0.00009 0.00002 0.00004 -0.00000 0.00001 0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00009 0.00006 -0.00006 -0.00009 -0.00027 -0.00037 -0.00007 -0.00016 0.00015 0.00035 -0.00005 0.00014 0.00035 0.00014 0.00054 0.00034 0.00013 0.00011 0.00006 0.00004 0.00008 0.00006 -0.00013 -0.00007 0.00007 0.00013 0.00009 0.00006 -0.00012 -0.00014 0.00004 0.00001 0.00007 0.00004 -0.00005 -0.00000 -0.00006 -0.00002 -0.00005 0.00002 -0.00003 0.00004 0.00005 0.00001 0.00003 -0.00001 0.00004 -0.00016 -0.00002 -0.00022 0.00001 -0.00003 0.00004 0.00000 0.00005 0.00005 0.00007 0.00008 -0.00011 -0.00004 0.00010 0.00017 0.00054 0.00056 0.00054 0.00033 0.00036 0.00033 0.00007 -0.00000 0.00006 -0.00001 2.56983 2.55842 2.56193 2.31618 2.30186 2.55348 2.78700 2.75503 2.58408 2.87671 2.57975 2.52366 2.52125 2.52052 2.52576 2.67358 2.69555 2.65514 2.80426 2.85293 2.06276 2.05822 2.64996 2.65271 2.59843 2.03564 2.58198 2.04277 2.63098 2.64320 2.62954 2.04104 2.65568 2.04741 2.62991 2.04192 2.04270 2.63537 2.83924 2.62856 2.04815 2.04581 2.05815 2.05160 2.05128 2.10223 2.15817 2.02192 2.15423 2.11489 2.01406 2.02261 2.03125 2.06526 2.15476 2.06315 2.13980 2.07745 2.06593 1.98116 1.90411 1.83563 1.93882 1.91454 1.88464 2.02855 2.21246 2.04211 2.00576 2.27869 1.99842 2.10229 2.11930 2.06160 2.10000 2.08626 2.09665 2.12631 1.97709 2.17978 2.13310 2.12939 2.02052 2.10381 2.09533 2.08404 2.09573 2.08585 2.10159 2.11126 2.08677 2.08510 2.06624 2.09049 2.12645 2.11139 2.08354 2.08730 2.10468 2.08720 2.09130 2.07359 2.09892 2.11065 2.14564 2.02999 2.10755 2.13449 2.04583 2.10282 1.85664 1.85441 1.95410 1.86697 1.96505 1.95926 2.21177 2.03594 2.03548 3.07557 -0.07022 -0.11276 3.02464 1.38603 -0.78620 -2.80415 -1.71234 2.39862 0.38067 -3.01489 0.13745 0.08194 -3.04892 0.00500 -3.13261 -3.13445 0.01111 -3.09450 0.07074 0.04507 -3.07287 -0.00541 3.13432 3.13816 -0.00530 0.00124 -3.13789 0.00716 -3.13587 -0.00665 3.12581 -0.00449 3.13855 3.13654 -0.03008 -0.00925 3.10732 3.10235 -0.05126 -0.03506 3.09451 3.12741 -0.04242 -0.01833 3.09502 -2.44812 0.69615 0.69747 -2.44144 -2.25476 0.90757 -0.10141 3.06092 1.98084 -1.14001 3.13659 -0.00549 -0.00759 3.13351 3.13892 -0.01485 -0.00005 3.12936 0.00168 3.13570 -3.11473 0.01929 -0.00246 -3.13867 3.14122 0.00501 -3.13298 0.00603 -0.01092 3.12810 3.13585 0.00368 0.01374 -3.11843 0.01112 3.10556 -3.12999 -0.03555 0.00418 3.14028 -3.12977 0.00633 0.00438 -3.14085 -3.12504 0.01291 -0.00666 -3.14025 -3.10100 0.04860 -1.56239 0.52861 2.63672 1.53271 -2.65948 -0.55137 -0.00104 3.13248 -3.13899 -0.00546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001783 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.640311e-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 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3599 1.3538 1.3557 1.2257 1.2181 1.3512 1.4748 1.4579 1.3674 1.5223 1.3651 1.3355 1.3342 1.3338 1.3366 1.4148 1.4264 1.405 1.4839 1.5097 1.0916 1.0892 1.4023 1.4038 1.375 1.0772 1.3663 1.081 1.3923 1.3987 1.3915 1.0801 1.4053 1.0834 1.3917 1.0805 1.0809 1.3946 1.5025 1.391 1.0838 1.0826 1.0891 1.0857 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 120.4476 123.6536 115.8492 123.4285 121.1734 115.3981 115.8865 116.3815 118.3315 123.4575 118.2106 122.6019 119.0324 118.3653 113.5157 109.0984 105.1713 111.0862 109.6925 107.9821 116.2292 126.7635 117.004 114.9255 130.556 114.5009 120.4525 121.4268 118.1205 120.3213 119.5335 120.1296 121.8289 113.2795 124.8914 122.2167 122.0074 115.7661 120.5391 120.0542 119.4067 120.0761 119.5101 120.4123 120.9664 119.5627 119.4672 118.3866 119.7766 121.8361 120.9751 119.3856 119.5851 120.5889 119.5882 119.8226 118.8073 120.2614 120.9297 122.937 116.3102 120.7527 122.2986 117.2184 120.4809 106.3771 106.2511 111.958 106.9689 112.5918 112.2578 126.7254 116.6514 116.6231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 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 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 176.2047 -4.0272 -6.4642 173.3039 79.4273 -45.036 -160.6552 -98.1042 137.4325 21.8132 -172.744 7.8664 4.6994 -174.6901 0.2915 -179.489 -179.5846 0.6349 -177.3046 4.0602 2.5781 -176.0572 -0.311 179.5813 179.8035 -0.3043 0.0701 -179.7845 0.41 -179.6736 -0.3801 179.0944 -0.2567 179.8269 179.7053 -1.7271 -0.5264 178.0413 177.7675 -2.916 -2.0049 177.3116 179.1787 -2.4503 -1.0475 177.3235 -140.2868 39.8785 39.9311 -139.9036 -129.196 51.9937 -5.8139 175.3758 113.4894 -65.3209 179.7207 -0.3106 -0.4393 179.5295 179.8421 -0.8545 0.0036 179.3071 0.0941 179.6619 -178.465 1.1028 -0.1384 -179.8325 179.9822 0.2882 -179.5037 0.3446 -0.6239 179.2244 179.6678 0.2101 0.7855 -178.6722 0.6346 177.9447 -179.3344 -2.0243 0.2389 179.9263 -179.325 0.3625 0.2483 -179.9605 -179.0558 0.7353 -0.3754 -179.9206 -177.6802 2.7747 -89.5493 30.2548 151.0421 87.7986 -152.3973 -31.61 -0.0636 179.4784 -179.8543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0460043409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5639,-1.0569,.324;5.4679,-.1646,-1.6263;6.4807,.8576,-.0251;-.6087,1.7746,-1.0758;1.1778,-2.1007,.9059;-1.8416,-.1127,-.8654;-.9949,-2.0062,.1767;-6.2609,1.395,.0047;-4.5707,2.3092,1.3796;-2.0283,-1.361,-.4136;.4473,-.0618,-.0506;-2.9295,.591,-1.534;-.6194,.6255,-.6805;.3555,-1.3845,.3812;1.7129,.6647,.1693;-3.2575,-2.0404,-.5268;-1.1246,-3.2744,.6368;-3.9707,1.1114,-.5849;2.9364,.0919,-.161;-3.3849,-3.3189,-.0595;1.7131,1.9441,.7278;-2.2938,-3.9597,.5359;4.1255,.7772,.0577;2.8963,2.6249,.9433;4.1117,2.0482,.6094;-5.3265,.9285,-.8081;-3.6486,1.8414,.5555;5.4119,.1086,-.3151;-5.8325,2.0609,1.0638;-3.3788,-.058,-2.2885;-2.4674,1.4198,-2.0667;-4.1084,-1.5472,-.9646;-.2264,-3.6745,1.0816;2.9586,-.8985,-.5947;-4.3364,-3.8249,-.1493;.7789,2.4119,1.0025;-2.3618,-4.9673,.9158;2.8743,3.615,1.3781;5.0301,2.59,.785;-5.6753,.3848,-1.6838;-2.6165,2.0612,.8072;-6.5888,2.4426,1.7399; 0.000000 2.146906 0.000000 2.151271 2.152824 0.000000 6.933849 6.402214 7.225319 0.000000 4.545945 5.344615 6.143220 4.704976 0.000000 7.559615 7.349161 8.420746 2.264090 4.025740 0.000000 6.628735 6.957667 8.007911 4.001519 2.293743 2.321255 0.000000 12.080543 11.943870 12.752981 5.767017 8.268417 4.749750 6.271267 0.000000 10.731018 10.766961 11.234497 4.691698 7.260650 4.284076 5.732027 2.362841 0.000000 7.634007 7.687310 8.802098 3.505087 3.545063 1.340611 1.353773 5.068055 4.811389 0.000000 5.225905 5.263039 6.103139 2.353457 2.367589 2.430151 2.431469 6.864781 5.731254 2.819265 0.000000 8.849075 8.431822 9.534195 2.645174 5.483492 1.458012 3.662618 3.756584 3.759624 2.424420 3.745632 0.000000 6.486366 6.210793 7.134118 1.215270 3.630243 1.439728 2.793085 5.734775 4.763526 2.449944 1.416708 2.462986 0.000000 5.218989 5.626210 6.535312 3.610002 1.210184 2.828181 1.500626 7.186367 6.237570 2.512919 1.394334 4.285065 2.473333 0.000000 4.221180 4.244065 4.775728 2.858688 2.911386 3.782762 3.803351 8.008821 6.606969 4.294134 1.475752 4.945571 2.482599 2.467041 0.000000 8.916755 8.992219 10.172701 4.676721 4.661391 2.415685 2.369744 4.593992 4.927260 1.409039 4.226974 2.836604 3.753677 3.782682 5.701487 0.000000 7.053484 7.632399 8.680630 5.356390 2.598343 3.573028 1.355267 6.970173 6.603259 2.362354 3.641955 4.786506 4.147167 2.414119 4.877107 2.724986 0.000000 9.820162 9.581142 10.469445 3.461695 6.248773 2.471825 4.376633 2.381851 2.377838 3.148792 4.602216 1.501846 3.387623 5.087085 5.750730 3.232023 5.369099 0.000000 2.908385 2.936185 3.628622 4.029436 3.006398 4.834008 4.468902 9.290637 7.977860 5.179122 2.496306 6.045133 3.632987 3.022369 1.390780 6.560913 5.334849 6.994769 0.000000 9.238215 9.527646 10.713319 5.889273 4.820220 3.648408 2.737017 5.522336 5.928954 2.408126 5.029348 4.203413 4.857103 4.234022 6.473683 1.367149 2.365469 4.499644 7.183529 0.000000 4.898753 4.907802 4.947498 2.944905 4.083900 4.405011 4.820898 8.025483 6.328011 5.120932 2.496305 5.338558 3.026936 3.611379 1.395924 6.492820 5.940779 5.892473 2.390995 7.369378 0.000000 8.379406 8.906271 10.025660 6.190268 3.955378 4.119191 2.373298 6.685293 6.722750 2.779461 4.801162 5.039617 5.030616 3.697940 6.129675 2.396224 1.358953 5.457528 6.652566 1.398470 7.137669 0.000000 2.345992 2.350481 2.358050 4.969191 4.205968 6.103320 5.829180 10.404896 8.928507 6.531713 3.774232 7.234770 4.804413 4.357755 2.417843 7.923981 6.656896 8.128510 1.389714 8.555559 2.762335 7.992124 0.000000 4.588615 4.582255 4.112090 4.133405 5.028472 5.763097 6.097172 9.286948 7.486354 6.479188 3.768774 6.649354 4.358264 4.779773 2.416984 7.861006 7.145833 7.195896 2.763498 8.705589 1.382013 8.394030 2.389426 0.000000 3.439789 3.425496 2.726202 5.019757 5.090130 6.502865 6.534766 10.410777 8.720438 7.097165 4.279739 7.503173 5.106092 5.093604 2.804020 8.503780 7.466645 8.223718 2.408748 9.244100 2.403866 8.782480 1.385710 1.386144 0.000000 11.127610 10.880338 11.833338 4.800462 7.376991 3.637528 5.324031 1.323398 2.695106 4.034287 5.906865 2.527077 4.718505 6.248935 7.111762 3.629652 6.116142 1.386169 8.330301 4.729777 7.276350 5.907511 9.492755 8.576629 9.609534 0.000000 9.660435 9.586140 10.193539 3.450575 6.241586 3.017037 4.689328 2.706790 1.322212 3.717490 4.556969 2.539008 3.490259 5.144842 5.502640 4.048793 5.705073 1.391809 6.851020 5.203490 5.365422 5.957252 7.862391 6.603010 7.763305 2.346901 0.000000 1.337887 1.340537 1.337032 6.292994 4.929366 7.277681 6.764625 11.747774 10.361748 7.584552 4.974520 8.443770 6.064414 5.317949 3.771805 8.934266 7.421343 9.439815 2.480288 9.444357 4.258826 8.755132 1.496891 3.774055 2.511422 10.780860 9.265664 0.000000 11.838318 11.827403 12.419702 5.652231 8.154044 4.936933 6.382072 1.322384 1.324220 5.325762 6.721870 4.163705 5.681452 7.115317 7.725401 5.097174 7.128180 2.662003 9.070322 6.016190 7.553944 7.003484 10.090688 8.747804 9.954635 2.245532 2.252986 11.495578 0.000000 9.369855 8.872021 10.157304 3.535791 5.927833 2.095472 3.944051 3.959308 4.525346 2.652701 4.432493 1.091852 3.265991 4.778216 5.699803 2.654853 4.897246 2.149364 6.665601 3.949925 6.247605 4.937409 7.906722 7.551042 8.303119 2.637811 3.430502 9.010942 4.663466 0.000000 8.737924 8.103853 9.195268 2.135955 5.875209 2.045345 4.351875 4.322262 4.134244 3.264761 3.841296 1.088274 2.442876 4.671713 4.800485 3.868974 5.580953 2.133224 5.881857 5.227450 5.055709 5.978583 6.956477 6.267481 7.130338 3.162235 2.906704 8.177410 4.640591 1.750335 0.000000 9.770060 9.698145 10.899320 4.826379 5.634659 2.684364 3.347743 3.772139 4.536579 2.159875 4.878118 2.507102 4.119941 4.665197 6.329706 1.076560 3.801353 2.689074 7.277485 2.117011 6.995867 3.371187 8.616539 8.373260 9.109076 2.763557 3.742243 9.684963 4.483858 2.121924 3.565181 0.000000 6.399462 7.216424 8.170095 5.873085 2.116501 4.368761 2.047593 7.954545 7.400430 3.291612 3.845394 5.687062 4.663590 2.464450 4.839581 3.800640 1.079296 6.300937 5.072802 3.377088 5.954401 2.157136 6.309082 7.032239 7.196677 7.125290 6.512562 6.931973 8.020187 5.862934 6.394221 4.876730 0.000000 2.767048 2.810569 3.976659 4.483635 2.620695 4.871653 4.177541 9.519388 8.418882 5.011592 2.702374 6.145833 3.890032 2.822151 2.139930 6.320507 4.882014 7.214899 1.081475 6.810634 3.373508 6.183598 2.143640 3.844958 3.385705 8.486826 7.244678 2.666618 9.422964 6.613463 6.081378 7.106345 4.545337 0.000000 10.290898 10.569011 11.787821 6.790304 5.873122 4.529595 3.818390 5.565439 6.326066 3.386451 6.087246 4.837005 5.822710 5.315221 7.540026 2.119169 3.352099 4.968947 8.260517 1.081448 8.405145 2.158750 9.634641 9.752202 10.317037 4.899902 5.751205 10.513284 6.192883 4.436519 5.888698 2.429967 4.293055 7.872728 0.000000 5.948925 5.961182 5.998580 2.578990 4.531256 4.090195 4.831968 7.182490 5.363815 4.911265 2.708941 4.847894 2.824727 3.870114 2.149259 6.201179 6.007584 5.173915 3.375073 7.162904 1.080325 7.089207 3.842533 2.128908 3.375633 6.538656 4.486415 5.339104 6.620966 5.849521 4.576316 6.590093 6.169393 4.273335 8.148058 0.000000 8.857637 9.530579 10.630389 7.245191 4.554818 5.197154 3.344089 7.517447 7.618507 3.857966 5.734850 6.100698 6.071490 4.528389 6.991376 3.383804 2.115276 6.464630 7.404472 2.171466 8.025370 1.078958 8.707466 9.235208 9.550824 6.820720 6.938589 9.365318 7.839837 5.950058 7.049969 4.275989 2.501738 6.866081 2.517729 8.020233 0.000000 5.492909 5.480754 4.751704 4.641176 5.980804 6.416283 6.929028 9.500847 7.558601 7.211521 4.631459 7.163066 5.037966 5.686171 3.393277 8.556363 8.000266 7.548160 3.845099 9.451076 2.136215 9.208390 3.370822 1.081617 2.139406 8.902188 6.809579 4.647726 8.849964 8.126209 6.724527 8.994108 7.927088 4.926566 10.472782 2.445233 10.064075 0.000000 3.714443 3.686954 2.400318 5.993683 6.070976 7.566291 7.602293 11.380846 9.623283 8.177279 5.360250 8.528176 6.158262 6.149050 3.884559 9.583631 8.502543 9.223707 3.393906 10.316979 3.379827 9.828515 2.152557 2.139981 1.080588 10.609294 8.713963 2.741021 10.879055 9.336336 8.106430 10.182788 8.183032 4.285345 11.391022 4.260517 10.572089 2.459705 0.000000 11.507829 11.156882 12.277812 5.288816 7.736280 3.951546 5.575398 2.052854 3.782571 4.238167 6.352444 2.757605 5.160112 6.615543 7.622197 3.614712 6.283550 2.154379 8.750258 4.647768 7.926876 5.936065 9.962096 9.240785 10.188864 1.088171 3.353143 11.174770 3.222288 2.415758 3.392473 2.589396 7.335954 8.796487 4.676385 7.278890 6.810474 9.638745 11.205551 0.000000 8.767853 8.731165 9.214189 2.767527 5.632759 2.850204 4.423882 3.790677 2.051313 3.680685 3.824901 2.782208 2.874498 4.570201 4.593538 4.360430 5.542788 2.161883 5.970801 5.503321 4.331907 6.035624 6.904015 5.543223 6.731203 3.351998 1.084825 8.338290 3.226188 3.828162 2.948389 4.287769 6.219795 6.465850 6.206314 3.419055 7.033907 5.734916 7.664933 4.286196 0.000000 12.725582 12.786421 13.283099 6.643496 9.036516 5.987748 7.316302 2.053299 2.054389 6.316913 7.680179 5.247608 6.692819 8.044664 8.633988 6.027710 7.984878 3.745891 9.993471 6.833615 8.378210 7.803027 10.972716 9.520238 10.767358 3.221552 3.226329 12.397065 1.083904 5.725812 5.702855 5.420828 8.850625 10.381099 6.922708 7.404571 8.570547 9.542300 11.659038 4.097625 4.098118 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6313,1.1654,-.4044;5.5595,.3165,1.5662;6.5809,-.7256,-.0167;-.4874,-1.7324,1.0927;1.226,2.1248,-.9863;-1.7518,.1294,.846;-.9412,2.012,-.2435;-6.1504,-1.4688,.0342;-4.4524,-2.3868,-1.3286;-1.961,1.3639,.3669;.5335,.0968,.0202;-2.8248,-.5763,1.5363;-.5188,-.593,.6713;.4181,1.4076,-.441;1.8096,-.614,-.1899;-3.2005,2.0258,.4712;-1.0938,3.2671,-.7316;-3.8621,-1.1349,.6049;3.0253,-.0142,.1207;-3.351,3.2911,-.0244;1.8277,-1.9056,-.719;-2.2734,3.9356,-.6401;4.2242,-.685,-.0887;3.0208,-2.5721,-.9254;4.2284,-1.9684,-.6112;-5.2196,-.9689,.8312;-3.534,-1.8855,-.5203;5.5014,.0126,.2619;-5.7165,-2.1517,-1.0118;-3.2808,.0824,2.2781;-2.3466,-1.3852,2.0852;-4.0411,1.529,.9247;-.2044,3.6714,-1.1902;3.0336,.9861,.5316;-4.3102,3.7836,.059;.8999,-2.3947,-.978;-2.3597,4.933,-1.0425;3.0127,-3.5721,-1.3375;5.1545,-2.4991,-.7794;-5.5728,-.411,1.6961;-2.4997,-2.0943,-.7725;-6.4699,-2.561,-1.6749; 0.3333811 0.0849171 0.0724359 -24.70403 -24.69982 -24.69918 -19.10781 -19.10489 -14.44006 -14.40965 -14.34313 -14.34119 -10.41532 -10.32853 -10.29634 -10.29583 -10.27016 -10.25960 -10.25509 -10.25062 -10.24958 -10.24683 -10.24068 -10.23179 -10.22720 -10.19181 -10.19132 -10.18815 -10.18093 -10.18020 -10.17618 -10.17521 -1.31684 -1.22582 -1.22160 -1.10054 -1.07192 -1.04188 -1.02398 -0.99017 -0.92337 -0.88918 -0.87786 -0.85652 -0.82568 -0.82056 -0.78189 -0.76341 -0.75093 -0.70796 -0.70724 -0.69867 -0.69202 -0.67623 -0.66771 -0.63087 -0.62870 -0.60040 -0.59478 -0.59037 -0.58194 -0.56999 -0.56626 -0.55852 -0.55396 -0.53309 -0.53069 -0.51818 -0.51039 -0.50205 -0.49141 -0.47609 -0.46779 -0.46690 -0.46282 -0.46173 -0.45660 -0.45175 -0.44867 -0.44494 -0.44049 -0.43677 -0.43078 -0.42876 -0.42737 -0.42028 -0.41540 -0.41062 -0.40484 -0.40053 -0.37589 -0.37074 -0.36186 -0.35376 -0.35168 -0.34861 -0.32898 -0.31275 -0.30134 -0.28526 -0.28301 -0.27870 -0.27615 -0.26080 -0.22316 -0.10783 -0.07307 -0.06893 -0.06049 -0.02863 -0.02498 -0.01867 -0.01534 -0.00833 -0.00180 0.00406 0.01103 0.01603 0.02225 0.02679 0.02940 0.03425 0.03903 0.04292 0.04555 0.05101 0.05434 0.05756 0.06006 0.06268 0.06328 0.06505 0.07139 0.07402 0.07827 0.08051 0.08686 0.09218 0.09388 0.09422 0.10164 0.10424 0.10666 0.10786 0.11068 0.11278 0.11495 0.11894 0.12150 0.12380 0.12691 0.12982 0.13350 0.13709 0.13825 0.13954 0.14062 0.14727 0.14939 0.15041 0.15341 0.15654 0.15861 0.15990 0.16238 0.16359 0.16487 0.16953 0.17174 0.17528 0.17856 0.18333 0.18497 0.18640 0.18780 0.19062 0.19484 0.19559 0.19905 0.19961 0.20461 0.20622 0.20868 0.21224 0.21530 0.21660 0.21785 0.21939 0.22307 0.22451 0.22626 0.22884 0.22959 0.23439 0.23648 0.23776 0.23831 0.24095 0.24745 0.24959 0.25156 0.25368 0.25624 0.25710 0.25857 0.26312 0.26368 0.26822 0.27116 0.27318 0.27538 0.27735 0.27972 0.28334 0.28538 0.28990 0.29130 0.29552 0.29945 0.30173 0.30528 0.30874 0.31186 0.31368 0.31790 0.31912 0.32160 0.32739 0.32955 0.33391 0.33575 0.34283 0.34456 0.34526 0.34878 0.35502 0.35974 0.36221 0.36561 0.36649 0.37208 0.37400 0.37599 0.38459 0.38703 0.38920 0.39182 0.39424 0.39796 0.40346 0.40878 0.41406 0.42235 0.43016 0.43379 0.43722 0.44663 0.45017 0.45249 0.46097 0.46577 0.47063 0.47806 0.48085 0.48567 0.50018 0.50742 0.51015 0.51330 0.51797 0.52401 0.52682 0.52923 0.53784 0.54524 0.55245 0.56015 0.56269 0.56638 0.57033 0.57506 0.57967 0.58184 0.58567 0.59048 0.59510 0.60047 0.60931 0.61435 0.61657 0.62756 0.63298 0.63405 0.63978 0.64248 0.64578 0.65217 0.65969 0.66517 0.66607 0.67797 0.68000 0.68396 0.68651 0.68875 0.69518 0.70314 0.70749 0.71071 0.71424 0.71695 0.71990 0.72183 0.72790 0.73462 0.73617 0.73977 0.74273 0.74702 0.75457 0.75902 0.76157 0.76577 0.76963 0.77290 0.78576 0.79342 0.79568 0.80196 0.80650 0.81479 0.82225 0.82581 0.84167 0.84618 0.84970 0.85821 0.86077 0.86824 0.87146 0.87583 0.88540 0.89059 0.90136 0.90309 0.91060 0.91814 0.92568 0.92908 0.93709 0.93900 0.95049 0.95312 0.95970 0.96094 0.96564 0.97012 0.97546 0.97877 0.98305 0.99198 1.00779 1.01606 1.02379 1.03022 1.03679 1.04552 1.04810 1.05323 1.05649 1.06810 1.07281 1.07842 1.08420 1.08914 1.09779 1.10960 1.11340 1.12654 1.13211 1.13743 1.14252 1.14787 1.15795 1.16172 1.17140 1.18248 1.18728 1.20555 1.21361 1.23495 1.23882 1.24840 1.25771 1.27451 1.27914 1.29498 1.30414 1.33305 1.34307 1.34924 1.36094 1.36251 1.36833 1.37119 1.37865 1.38847 1.39978 1.42012 1.42168 1.43920 1.44658 1.44987 1.45743 1.46374 1.46801 1.47583 1.48258 1.48729 1.49706 1.50023 1.50308 1.51481 1.52007 1.52264 1.52698 1.53127 1.53683 1.53896 1.54470 1.55515 1.56025 1.56570 1.57451 1.57664 1.59003 1.59030 1.59794 1.60228 1.61214 1.62321 1.62553 1.64025 1.65377 1.66309 1.67849 1.68113 1.68460 1.68868 1.69355 1.70405 1.72047 1.72495 1.73291 1.73888 1.74690 1.76112 1.76589 1.77063 1.77724 1.77926 1.78742 1.79948 1.80674 1.81673 1.81912 1.82399 1.82829 1.84525 1.84646 1.86359 1.87592 1.88117 1.88902 1.89687 1.90372 1.91678 1.92110 1.92193 1.94136 1.94618 1.95461 1.95960 1.96916 1.97881 1.98224 1.98362 1.99385 2.00721 2.01519 2.01900 2.03749 2.03945 2.05318 2.06710 2.08370 2.08814 2.09362 2.09589 2.10613 2.11740 2.12422 2.14915 2.15914 2.16254 2.17564 2.17978 2.20161 2.22110 2.23699 2.25045 2.25914 2.27546 2.28529 2.29116 2.29876 2.31680 2.31995 2.35974 2.36129 2.38519 2.38607 2.39526 2.40795 2.41511 2.42769 2.43255 2.44474 2.45198 2.47279 2.47355 2.49828 2.50596 2.53557 2.54186 2.58521 2.58880 2.59410 2.60840 2.63972 2.66516 2.66780 2.67306 2.67644 2.68383 2.69462 2.70075 2.71071 2.71353 2.72046 2.72731 2.73567 2.74382 2.75125 2.76022 2.76684 2.78520 2.79231 2.80078 2.80596 2.81086 2.81864 2.82345 2.83031 2.83334 2.83961 2.84682 2.85195 2.86246 2.86912 2.87637 2.88511 2.88884 2.90324 2.90760 2.91019 2.92239 2.93274 2.93872 2.95008 2.95727 2.95997 2.96451 2.98067 2.99177 2.99986 3.00897 3.01302 3.02019 3.02167 3.03784 3.06140 3.07495 3.11336 3.11855 3.21834 3.22592 3.23585 3.26062 3.30389 3.30631 3.32758 3.35704 3.37160 3.38422 3.39068 3.40998 3.41671 3.42854 3.46351 3.47531 3.51528 3.52666 3.54358 3.55172 3.58089 3.58780 3.61409 3.61714 3.62888 3.65471 3.65961 3.67803 3.68029 3.72125 3.73897 3.75678 3.76083 3.77714 3.77986 3.78261 3.78311 3.80237 3.81993 3.82827 3.86120 3.86349 3.90530 3.92386 3.93392 3.93425 3.95624 3.96234 3.99014 3.99129 4.00225 4.01771 4.03864 4.11066 4.14554 4.15313 4.17105 4.19405 4.20917 4.25420 4.28039 4.29009 4.38226 4.41609 4.43279 4.48365 4.74621 4.87082 4.89604 4.90489 4.93892 4.95320 4.96834 5.08228 5.11003 5.13702 5.27410 5.28205 5.32050 5.35441 5.81761 5.84187 6.33529 6.35876 6.37522 6.39455 6.41036 6.46634 6.51233 6.76386 6.80295 23.54556 23.64358 23.68481 23.75440 23.82254 23.87586 23.91243 23.93168 23.95437 23.97348 23.97590 23.99115 24.00478 24.06978 24.08968 24.10180 24.11362 24.13035 24.15785 24.22011 35.54446 35.61250 35.63064 35.66137 50.06756 50.09438 66.75989 66.78843 66.84711 1-A. -8.3521 4.3793 1.0328 9.4870 -184.9767 -151.4958 -166.7858 -25.6496 -8.0306 2.8811 -17.2239 16.2570 0.9670 -25.6496 -8.0306 2.8811 6.1068 85.4561 23.5729 -1.2741 31.8920 7.3843 11.0631 8.0378 -19.3098 19.6891 -14951.5419 -3124.0282 -786.8046 -362.3094 -22.3887 -256.0093 -76.8907 -9.6650 -31.4765 -2613.0389 -2327.8732 -727.5936 71.2009 18.0442 3.9216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9113,-.5943,.9218;5.3396,-.8949,-1.1526;6.4261,.8998,-.5687;-.7117,1.8615,-.8827;1.2376,-2.1317,.7613;-1.8826,-.0965,-.8338;-.9832,-2.0322,.1115;-6.3275,1.3761,.0768;-4.621,2.3966,1.398;-2.0508,-1.3773,-.4372;.4458,-.0324,-.0444;-2.977,.6271,-1.5072;-.6688,.6727,-.5878;.3842,-1.3918,.3053;1.7229,.6929,.1675;-3.2753,-2.076,-.5554;-1.0859,-3.3294,.5241;-4.0274,1.1502,-.5573;2.9483,.0713,-.1127;-3.3727,-3.3818,-.1359;1.7449,2.0097,.6536;-2.2541,-4.0297,.4154;4.1467,.7517,.0799;2.9484,2.6798,.8518;4.1598,2.0585,.5667;-5.3858,.9124,-.7488;-3.6973,1.9261,.5587;5.4462,.0454,-.1844;-5.8914,2.0939,1.1134;-3.4207,-.0212,-2.265;-2.496,1.4605,-2.0176;-4.1385,-1.5707,-.9553;-.1648,-3.7226,.9309;2.9681,-.944,-.4808;-4.3183,-3.9027,-.2275;.8139,2.515,.8665;-2.299,-5.0549,.7553;2.9394,3.6959,1.2287;5.0989,2.5775,.7109;-5.7344,.3285,-1.5995;-2.662,2.1765,.7686;-6.6462,2.4724,1.7955; 0.000000 2.172663 0.000000 2.172323 2.177616 0.000000 7.290599 6.654998 7.209146 0.000000 4.922691 4.692427 6.154568 4.738045 0.000000 8.004700 7.273147 8.372362 2.281948 4.052423 0.000000 7.089291 6.547413 7.997225 4.027821 2.316031 2.334399 0.000000 12.425236 11.949470 12.778789 5.717805 8.366902 4.770236 6.338757 0.000000 10.959138 10.795944 11.320172 4.557448 7.431994 4.323799 5.873901 2.387290 0.000000 8.115105 7.440532 8.778299 3.532884 3.580390 1.351233 1.367423 5.112330 4.920975 0.000000 5.578640 5.091255 6.075121 2.372699 2.383978 2.459419 2.462825 6.919298 5.801124 2.862852 0.000000 9.294911 8.462160 9.453735 2.654290 5.524588 1.474806 3.697037 3.780984 3.778081 2.453690 3.780320 0.000000 6.868912 6.235094 7.098485 1.225659 3.649527 1.457924 2.811435 5.740901 4.747138 2.476854 1.426423 2.485066 0.000000 5.618271 5.189208 6.520652 3.632748 1.218075 2.848465 1.522292 7.263695 6.371679 2.545727 1.405035 4.319674 2.483646 0.000000 4.446194 4.164594 4.764893 2.897650 2.926891 3.824349 3.840866 8.079910 6.682980 4.346508 1.483911 4.989875 2.508216 2.481370 0.000000 9.421860 8.715939 10.147479 4.709891 4.701400 2.436270 2.387582 4.651097 5.062644 1.414796 4.275987 2.881320 3.788159 3.821115 5.759483 0.000000 7.523355 7.072906 8.689684 5.391230 2.624830 3.595862 1.365143 7.058056 6.785803 2.380338 3.679672 4.832927 4.174585 2.442057 4.918960 2.744018 0.000000 10.198530 9.606093 10.456471 3.406683 6.342762 2.496200 4.454497 2.396594 2.393553 3.210875 4.655257 1.509701 3.392554 5.164168 5.813866 3.312720 5.467077 0.000000 3.208281 2.780858 3.604081 4.146519 2.922907 4.887254 4.464407 9.369032 8.061216 5.214767 2.505524 6.112512 3.697337 2.981546 1.402282 6.598430 5.314619 7.072610 0.000000 9.750983 9.117125 10.702077 5.927162 4.860307 3.674323 2.755454 5.604847 6.107453 2.420032 5.080161 4.255480 4.894314 4.274239 6.531524 1.375016 2.380647 4.598454 7.202685 0.000000 4.920541 4.961852 4.963748 2.901267 4.173753 4.450525 4.906417 8.117804 6.421000 5.202735 2.518895 5.373765 3.025631 3.680074 1.403772 6.584590 6.044551 5.960277 2.406775 7.475392 0.000000 8.873143 8.363612 10.030629 6.226648 3.989260 4.143512 2.387009 6.777210 6.918456 2.793559 4.845593 5.089784 5.062837 3.732494 6.179128 2.408817 1.366317 5.560830 6.645428 1.405325 7.247305 0.000000 2.373773 2.377643 2.374498 5.075663 4.152230 6.156791 5.836618 10.492781 9.017495 6.573269 3.785031 7.299405 4.862132 4.336054 2.426020 7.967726 6.650803 8.208545 1.391481 8.583297 2.771264 7.996525 0.000000 4.416271 4.744809 4.156950 4.132190 5.107405 5.821325 6.181260 9.399134 7.594416 6.566055 3.797636 6.699961 4.380069 4.842689 2.432632 7.958151 7.245274 7.279261 2.781108 8.813340 1.391669 8.501425 2.397727 0.000000 3.198638 3.615222 2.787015 5.086436 5.112248 6.566297 6.587197 10.520959 8.826606 7.168242 4.305702 7.568665 5.154480 5.121338 2.821807 8.581024 7.519949 8.313809 2.424552 9.318226 2.416965 8.844650 1.394564 1.390981 0.000000 11.518929 10.884037 11.813208 4.771312 7.444218 3.646559 5.365966 1.335456 2.719602 4.057318 5.949469 2.541395 4.725833 6.301849 7.170880 3.663593 6.172651 1.392252 8.400488 4.782096 7.349666 5.965504 9.569729 8.668596 9.703747 0.000000 9.940366 9.620391 10.237553 3.315962 6.392233 3.053379 4.820210 2.729946 1.333785 3.822962 4.622223 2.544424 3.472404 5.266093 5.572526 4.175611 5.868614 1.398722 6.932174 5.362986 5.443742 6.129847 7.945860 6.694796 7.858302 2.363858 0.000000 1.359906 1.353845 1.355659 6.458012 4.831780 7.358846 6.763158 11.851538 10.458500 7.634913 5.002920 8.546266 6.160252 5.284757 3.795472 8.983418 7.386482 9.545074 2.499072 9.461517 4.273135 8.732736 1.502473 3.775222 2.504234 10.881232 9.364446 0.000000 12.106518 11.840693 12.488995 5.555818 8.294757 4.965872 6.489922 1.334176 1.336581 5.404063 6.783934 4.184795 5.673587 7.224040 7.799706 5.197776 7.269940 2.675124 9.150620 6.155360 7.650621 7.156549 10.179987 8.863078 10.066155 2.262574 2.269297 11.594005 0.000000 9.877862 8.873776 10.034202 3.576918 5.942498 2.102392 3.953962 3.985710 4.550174 2.656406 4.458888 1.091574 3.296676 4.791957 5.734528 2.676946 4.916784 2.157894 6.723490 3.978576 6.271125 4.961238 7.959997 7.587925 8.355179 2.651790 3.441199 9.108004 4.689508 0.000000 9.140384 8.227573 9.056357 2.152325 5.879354 2.049900 4.361307 4.367339 4.130117 3.278534 3.844068 1.089163 2.450308 4.671998 4.812878 3.905398 5.602877 2.138608 5.932883 5.268543 5.042078 6.010067 7.001947 6.273951 7.164971 3.203256 2.880458 8.272970 4.661804 1.764054 0.000000 10.270167 9.504209 10.856469 4.850613 5.671359 2.697633 3.362637 3.813207 4.637875 2.159752 4.920601 2.546444 4.148134 4.698540 6.382894 1.077211 3.820976 2.752119 7.323149 2.130267 7.072662 3.387715 8.666562 8.459141 9.184233 2.786402 3.835904 9.750508 4.558656 2.152099 3.607573 0.000000 6.834179 6.529587 8.188709 5.896713 2.127579 4.383310 2.049043 8.043977 7.584228 3.305936 3.865481 5.724819 4.677497 2.474978 4.862443 3.820386 1.080982 6.393674 5.017375 3.397709 6.048427 2.173720 6.271584 7.119650 7.228876 7.180731 6.672708 6.850193 8.164514 5.874951 6.402579 4.896787 0.000000 3.279064 2.465323 3.919786 4.644725 2.438839 4.936772 4.140931 9.596962 8.501948 5.037689 2.717200 6.234284 3.981406 2.737643 2.156387 6.345595 4.809921 7.302617 1.080075 6.801996 3.392157 6.131570 2.139778 3.861035 3.395890 8.561809 7.331113 2.684710 9.500530 6.697166 6.164413 7.149938 4.419127 0.000000 10.812541 10.157613 11.773729 6.831010 5.914563 4.559280 3.838840 5.656418 6.512610 3.400497 6.140792 4.894505 5.863669 5.357413 7.600774 2.128884 3.367714 5.071998 8.283002 1.083441 8.514382 2.165712 9.665037 9.864006 10.394451 4.959440 5.914203 10.532511 6.342841 4.474681 5.940445 2.449501 4.315713 7.868234 0.000000 5.971174 6.015464 6.013779 2.411296 4.667152 4.120894 4.947301 7.274629 5.462090 5.005520 2.730232 4.854845 2.776189 3.970192 2.152873 6.310293 6.154934 5.227609 3.389123 7.300961 1.080536 7.242156 3.851679 2.140973 3.390261 6.604014 4.559882 5.353634 6.722995 5.845591 4.515041 6.673663 6.314229 4.291845 8.289857 0.000000 9.345285 8.904731 10.646031 7.282817 4.588334 5.223398 3.358957 7.618832 7.831255 3.874095 5.779199 6.153394 6.104626 4.562942 7.039800 3.397749 2.121840 6.573698 7.386811 2.178531 8.140758 1.080949 8.701699 9.347193 9.610022 6.884643 7.122320 9.321166 8.008653 5.976459 7.083644 4.295243 2.522016 6.794840 2.524032 8.185648 0.000000 5.228102 5.701464 4.817264 4.599316 6.089020 6.472087 7.031769 9.622074 7.673129 7.308499 4.662503 7.204624 5.045629 5.767730 3.409389 8.667192 8.127448 7.629339 3.864912 9.581180 2.144983 9.344502 3.383156 1.083832 2.146862 8.998156 6.901269 4.648339 8.975662 8.153195 6.714109 9.088674 8.047367 4.944859 10.608161 2.458398 10.209896 0.000000 3.281017 3.948136 2.492699 6.067602 6.090062 7.633981 7.655061 11.506904 9.745861 8.250819 5.388242 8.599106 6.211356 6.176418 3.904367 9.663617 8.554475 9.323902 3.403636 10.392222 3.402181 9.889868 2.153717 2.157510 1.082599 10.715956 8.821646 2.708066 11.008292 9.391164 8.147120 10.262249 8.212607 4.284994 11.469813 4.288323 10.629425 2.486462 0.000000 11.951268 11.150350 12.217478 5.300153 7.761169 3.950156 5.574500 2.063727 3.808072 4.222550 6.383120 2.775087 5.177174 6.635192 7.672530 3.594312 6.284780 2.162234 8.812840 4.635346 7.990229 5.930147 10.031730 9.323618 10.275314 1.089123 3.370419 11.273373 3.240499 2.432799 3.455951 2.562991 7.337224 8.865920 4.668038 7.330915 6.806429 9.724898 11.302984 0.000000 9.011290 8.783489 9.274244 2.574804 5.811026 2.888194 4.578555 3.815126 2.069360 3.802204 3.898549 2.771118 2.841518 4.714557 4.667988 4.495837 5.732251 2.162321 6.056723 5.676090 4.411611 6.229630 6.990169 5.633598 6.825873 3.364401 1.085658 8.437564 3.248772 3.822107 2.881489 4.381009 6.407962 6.557136 6.378989 3.493700 7.240477 5.822047 7.771494 4.296819 0.000000 12.956054 12.794064 13.377071 6.539382 9.188151 6.017002 7.429460 2.063379 2.065191 6.397108 7.743097 5.270274 6.681949 8.159634 8.709704 6.130057 8.135955 3.760594 10.072735 6.979857 8.481088 7.966996 11.062980 9.643134 10.883538 3.239704 3.244047 12.491406 1.085483 5.754095 5.726007 5.495636 9.007460 10.454031 7.081900 7.517775 8.754419 9.679947 11.795521 4.117464 4.124996 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9984,.6099,-.936;5.4174,1.0038,1.1202;6.517,-.8093,.6247;-.6158,-1.8002,.9602;1.3148,2.1237,-.8631;-1.7985,.1459,.8156;-.9076,2.0407,-.2167;-6.231,-1.3957,-.0394;-4.5136,-2.4663,-1.3056;-1.9731,1.4056,.3588;.5331,.0595,.0377;-2.8909,-.5522,1.5187;-.5791,-.6263,.6099;.4644,1.4006,-.3756;1.8153,-.6669,-.1358;-3.2023,2.1014,.44;-1.0169,3.3165,-.69;-3.9346,-1.1259,.591;3.0358,-.0251,.119;-3.3062,3.3854,-.0407;1.8472,-2.0048,-.5594;-2.1897,4.0138,-.6181;4.2391,-.7062,-.0375;3.0554,-2.6759,-.722;4.262,-2.0343,-.4624;-5.2951,-.8879,.7666;-3.5958,-1.9511,-.4863;5.5333,.0199,.1975;-5.7868,-2.1587,-1.0397;-3.3413,.1282,2.2437;-2.4066,-1.3576,2.0691;-4.0639,1.61,.8603;-.0967,3.696,-1.1117;3.0481,1.0064,.439;-4.2553,3.904,.0233;.92,-2.5254,-.7515;-2.2397,5.0216,-1.0059;3.054,-3.7087,-1.0508;5.2047,-2.5536,-.579;-5.6504,-.2669,1.5877;-2.5583,-2.2046,-.6809;-6.5368,-2.5735,-1.7058; 0.3276681 0.0837781 0.0707832 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.22D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.95D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 -3.28598114e+00 1.72296505e+00 4.06318297e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002488365 -0.014883133 0.007424183 0.000986392 -0.003580759 -0.015951001 0.012212907 0.008208640 0.002795349 0.000758387 0.016778569 -0.004801493 0.012370428 -0.007614432 0.006652159 -0.001388800 0.000687034 -0.002070131 0.003162720 -0.001187462 0.001505725 -0.012437019 -0.002167146 -0.002734190 0.003282842 0.006779075 0.010501317 -0.008132442 -0.002590389 -0.002307930 0.002889637 0.002008554 0.000160538 -0.003909618 0.002394902 -0.006982086 0.002381486 -0.005837563 0.003933725 -0.002279286 0.004502032 -0.003395412 -0.000663994 -0.000108180 0.000098118 -0.004877185 0.002302769 -0.002208107 0.003274175 -0.007390122 0.003996798 0.000763735 0.000798257 -0.001976615 0.000674456 -0.005803862 -0.002943132 -0.004835707 -0.004143413 0.000193391 -0.004714359 0.003307612 0.002264913 -0.002186441 -0.004604434 0.001184875 -0.001497379 0.000255961 0.000037795 -0.000233101 0.004590233 0.001987700 0.004798326 0.003878782 0.001448317 0.001333875 -0.004904268 -0.008467694 0.009967783 -0.000638947 -0.001534863 -0.010024208 0.006959494 0.004020294 -0.007393507 0.003672468 0.006776558 -0.000215561 -0.000701808 0.000148066 0.001528003 0.000937553 0.000849284 0.000379713 0.000516503 -0.000166384 0.001503461 0.001048939 0.000018071 0.000564705 -0.000930440 0.000563845 -0.001264795 -0.000872817 -0.000127240 -0.001723737 -0.000007756 -0.000890660 0.000010433 -0.001312338 0.000493347 -0.000038159 0.001455093 0.000740810 0.001964104 -0.000844430 -0.000506986 -0.000089445 -0.000793390 -0.000847339 0.001686018 -0.000680638 -0.000831032 -0.001077208 0.000515255 0.000947118 0.016778569 0.004707285 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.38993879568 -1439.38994423306 -0.000005437379 -1439.38994418458 0.000000048485 -1439.38994430621 -0.000000121631 -1439.38994430876 -0.000000002558 -1439.38994431080 -0.000000002031 -1439.38994431115 -0.000000000350 -1439.38994431099 0.000000000156 -1439.38994431101 -0.000000000021 -1439.38994431125 -0.000000000240 -1439.38994431 10 1.433988571991e+03 -8.661428467022e+03 3.141235420922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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) PT165229.300S Fri Nov 3 16:27:56 2023 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 40 41 42 F F F O O N N N N C C C C C 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 -0.068944 -0.076198 -0.155750 -0.251315 -0.283330 0.236178 0.081191 -0.047348 -0.067373 -0.314328 0.860910 -0.887115 -1.097223 -0.796124 1.465180 0.392576 0.380879 0.842189 0.027200 -0.496118 -0.254893 -0.309240 -0.168235 -0.682946 -0.727042 -0.404103 -0.117195 0.848110 0.003661 0.171002 0.246782 0.138495 0.202949 0.143932 0.153317 0.140763 0.152004 0.124122 0.136542 0.131167 0.176706 0.148969 -0.00000 -24.70214 -24.70199 -24.69674 -19.11328 -19.10965 -14.44134 -14.41152 -14.34520 -14.34305 -10.41858 -10.33158 -10.30250 -10.30208 -10.27341 -10.26184 -10.25795 -10.25271 -10.25257 -10.24728 -10.24373 -10.23480 -10.22873 -10.19651 -10.19596 -10.19556 -10.18404 -10.18220 -10.17899 -10.17832 -1.30557 -1.21999 -1.21451 -1.09370 -1.06845 -1.03903 -1.01593 -0.98427 -0.91795 -0.88573 -0.87548 -0.85330 -0.82295 -0.81884 -0.78026 -0.76077 -0.74890 -0.70677 -0.70421 -0.69706 -0.68948 -0.67177 -0.66397 -0.62888 -0.62672 -0.59693 -0.59214 -0.58399 -0.57807 -0.56808 -0.56279 -0.55549 -0.55108 -0.53041 -0.52664 -0.51785 -0.50835 -0.50066 -0.48869 -0.47269 -0.46839 -0.46548 -0.46290 -0.45784 -0.45530 -0.45037 -0.44855 -0.44465 -0.44070 -0.43666 -0.42992 -0.42659 -0.42556 -0.41938 -0.41536 -0.41121 -0.40353 -0.40089 -0.37635 -0.36973 -0.36418 -0.35515 -0.35176 -0.34532 -0.32939 -0.31191 -0.30312 -0.28747 -0.28394 -0.28116 -0.27756 -0.26208 -0.22297 -0.11031 -0.07450 -0.07117 -0.06202 -0.02927 -0.02802 -0.02451 -0.01825 -0.00892 -0.00212 0.00451 0.01094 0.01639 0.02131 0.02672 0.03018 0.03436 0.03865 0.04270 0.04494 0.04958 0.05277 0.05683 0.05928 0.06200 0.06292 0.06441 0.07121 0.07237 0.07692 0.08078 0.08636 0.08825 0.09099 0.09187 0.09903 0.10308 0.10482 0.10615 0.10842 0.11204 0.11501 0.11817 0.11906 0.12188 0.12501 0.12799 0.13093 0.13353 0.13684 0.13831 0.14025 0.14383 0.14667 0.14919 0.15041 0.15587 0.15611 0.15865 0.15982 0.16056 0.16311 0.16820 0.16926 0.17371 0.17702 0.18044 0.18337 0.18388 0.18464 0.18901 0.19187 0.19441 0.19574 0.19964 0.20108 0.20372 0.20674 0.20929 0.21233 0.21345 0.21581 0.21677 0.21818 0.22171 0.22371 0.22473 0.22799 0.23144 0.23213 0.23636 0.23868 0.23979 0.24038 0.24635 0.25035 0.25234 0.25269 0.25422 0.25841 0.26092 0.26449 0.26597 0.26772 0.26972 0.27252 0.27377 0.27642 0.28290 0.28482 0.28640 0.28693 0.29154 0.29551 0.29902 0.29985 0.30401 0.30864 0.31113 0.31597 0.31776 0.31868 0.32384 0.32662 0.32819 0.33327 0.33798 0.34004 0.34361 0.34721 0.35055 0.35305 0.35858 0.36178 0.36598 0.36647 0.37177 0.37344 0.37761 0.38102 0.38526 0.38950 0.39104 0.39629 0.39931 0.40564 0.40967 0.41456 0.42214 0.42503 0.44122 0.44305 0.44918 0.45853 0.46262 0.46460 0.47238 0.47650 0.47928 0.48123 0.49397 0.49821 0.49978 0.50724 0.50925 0.51348 0.52161 0.52946 0.53477 0.53845 0.54120 0.54977 0.55652 0.56062 0.56857 0.57223 0.57484 0.57936 0.58599 0.59004 0.59243 0.59465 0.60889 0.61410 0.61940 0.62241 0.62878 0.63083 0.63338 0.63802 0.64467 0.65001 0.65438 0.65629 0.66213 0.66626 0.67000 0.67379 0.67767 0.68403 0.68707 0.69294 0.70086 0.70427 0.70517 0.71314 0.71521 0.72457 0.72557 0.73061 0.73153 0.74059 0.74476 0.75044 0.75380 0.75659 0.76479 0.76807 0.76901 0.77376 0.78001 0.79064 0.79409 0.79581 0.81184 0.81614 0.81948 0.83070 0.83509 0.83919 0.84728 0.85672 0.85828 0.86567 0.86960 0.87550 0.87899 0.88760 0.89488 0.90198 0.91151 0.91617 0.92142 0.92766 0.93165 0.93582 0.94480 0.94791 0.95020 0.95562 0.96208 0.96707 0.96989 0.97271 0.97769 0.98395 1.00529 1.01160 1.02175 1.02606 1.03146 1.04274 1.04885 1.05331 1.06160 1.06703 1.07044 1.07643 1.08071 1.08927 1.09729 1.10269 1.10525 1.11146 1.11668 1.13093 1.13732 1.14243 1.15230 1.15919 1.17124 1.17680 1.18436 1.20008 1.20868 1.22910 1.23399 1.23763 1.25832 1.26974 1.27331 1.29639 1.30177 1.32461 1.33672 1.34213 1.34718 1.35771 1.36490 1.37107 1.38493 1.38745 1.39233 1.41404 1.43447 1.43708 1.44357 1.44860 1.45410 1.46108 1.46354 1.46936 1.47753 1.48553 1.48845 1.49264 1.50323 1.50980 1.51717 1.52120 1.52426 1.52845 1.52917 1.53968 1.54137 1.54882 1.55126 1.56007 1.56569 1.57015 1.57627 1.57911 1.58623 1.59772 1.59949 1.60954 1.61473 1.62641 1.64839 1.65786 1.65830 1.66951 1.67845 1.68840 1.69298 1.70081 1.70927 1.71369 1.72345 1.73039 1.73178 1.74596 1.75716 1.75984 1.77248 1.77731 1.77972 1.78494 1.79012 1.80160 1.80239 1.81530 1.82639 1.83532 1.84383 1.84885 1.86051 1.86797 1.87152 1.88364 1.89064 1.90232 1.91022 1.92183 1.93233 1.94043 1.94595 1.95620 1.96116 1.96687 1.97966 1.98335 1.99153 2.00336 2.00670 2.01342 2.02552 2.03479 2.04765 2.05944 2.06913 2.08365 2.08449 2.09806 2.10695 2.11565 2.12989 2.14893 2.14982 2.15707 2.17041 2.18110 2.19157 2.19944 2.21113 2.23906 2.24487 2.25574 2.27206 2.28210 2.29840 2.31094 2.31433 2.33901 2.35044 2.36900 2.37343 2.38536 2.39794 2.40749 2.41444 2.42340 2.43286 2.44264 2.46087 2.46276 2.48373 2.48979 2.51357 2.53101 2.57543 2.57909 2.58673 2.59619 2.62567 2.65573 2.65741 2.66343 2.66864 2.66947 2.68231 2.68830 2.70256 2.70408 2.71462 2.72051 2.72294 2.73420 2.74302 2.74855 2.76396 2.77508 2.78016 2.79256 2.80269 2.80397 2.80782 2.81041 2.81678 2.82224 2.82858 2.83880 2.84415 2.85878 2.86007 2.86433 2.87469 2.87845 2.88525 2.89345 2.89605 2.90592 2.91198 2.92483 2.93074 2.93906 2.94363 2.94910 2.95374 2.97425 2.97592 2.98856 2.99784 3.00504 3.01396 3.02286 3.04433 3.05680 3.08349 3.11821 3.18793 3.20722 3.21566 3.23469 3.26669 3.27669 3.31391 3.32999 3.35976 3.36463 3.37045 3.38504 3.39724 3.40598 3.43573 3.45564 3.49633 3.50978 3.52543 3.53365 3.56489 3.57156 3.59344 3.60244 3.60727 3.63596 3.64256 3.66011 3.67031 3.71530 3.73160 3.75415 3.75921 3.76423 3.77219 3.78274 3.79432 3.79728 3.80153 3.80676 3.85427 3.85707 3.89927 3.91373 3.92678 3.93259 3.93748 3.93991 3.97234 3.97925 3.99156 4.00932 4.03283 4.09502 4.12094 4.14872 4.16652 4.17447 4.18574 4.21510 4.26476 4.28623 4.36994 4.40064 4.42945 4.48464 4.71580 4.85366 4.86139 4.86986 4.92155 4.93114 4.94956 5.07585 5.08237 5.12461 5.25175 5.25600 5.30732 5.32954 5.80340 5.82340 6.34344 6.36475 6.38104 6.40609 6.41329 6.43256 6.48134 6.73915 6.75497 23.51800 23.62626 23.67246 23.74433 23.80208 23.85250 23.89009 23.91165 23.92331 23.94527 23.95435 23.96682 23.97421 24.03629 24.06155 24.07401 24.07963 24.09863 24.12760 24.18860 35.52552 35.59146 35.60939 35.63363 50.05261 50.07826 66.77144 66.78149 66.83290 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 40 41 42 F F F O O N N N N C C C C C 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 -0.069413 -0.122465 -0.123911 -0.252085 -0.276551 0.236595 0.074920 -0.048662 -0.073295 -0.335913 0.904124 -0.860551 -1.171237 -0.794380 1.474696 0.445356 0.395281 0.807479 -0.241143 -0.525099 -0.148362 -0.307643 -0.486622 -0.674201 -0.347793 -0.379302 -0.102708 0.915809 -0.010558 0.172216 0.242963 0.137031 0.203549 0.153981 0.155719 0.146984 0.153767 0.127240 0.141148 0.132026 0.179011 0.152001 -0.00000 -3.30779949e+00 1.79337488e+00 5.01153973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4076 4.5583 1.2738 9.6482 -188.5879 -150.7013 -167.0128 -26.5386 -7.3297 1.6736 -19.8205 18.0660 1.7545 -26.5386 -7.3297 1.6736 -6.2298 92.0230 22.1860 0.9231 29.7288 13.4666 10.0935 8.7039 -20.3633 17.6920 -15394.1824 -3235.6961 -711.0333 -357.6015 -26.9870 -275.7850 -86.5718 -2.6352 -30.6938 -2674.8803 -2371.5396 -748.9813 78.2657 3.5508 11.0943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.3899443 4.517E-9 1.123E-5 -15.0189063,13.5259354,1.4929709,19.2730674,6.2999147,1.9152556 C01 [X(C20H13F3N4O2)] -3.2947828 -1.7881371 -0.5965387 0.000002900 0.000004754 -0.000006194 -0.000006485 -0.000006928 -0.000009697 0.000031487 0.000027807 -0.000008640 -0.000000778 0.000018707 0.000000086 -0.000000742 -0.000024357 0.000007819 0.000017628 0.000001895 0.000001096 0.000007552 -0.000006277 0.000002682 -0.000002829 -0.000003535 0.000000858 -0.000017444 -0.000001484 0.000006881 -0.000006952 0.000000771 -0.000006655 -0.000003168 -0.000008106 -0.000018099 -0.000000202 0.000010664 -0.000007955 -0.000010146 -0.000019555 0.000007446 -0.000019289 0.000015277 0.000005214 -0.000003863 0.000024105 0.000016831 0.000000472 0.000005839 -0.000001228 0.000006758 -0.000001401 0.000001985 -0.000007994 -0.000003271 0.000006627 0.000015677 -0.000017654 -0.000004892 -0.000000848 -0.000007362 0.000002366 -0.000011747 -0.000011499 -0.000004955 -0.000006077 -0.000001473 -0.000002400 0.000027712 0.000018081 -0.000021047 0.000017363 -0.000000917 -0.000001789 -0.000016992 0.000014138 0.000015077 0.000003199 -0.000002854 -0.000008299 0.000020449 -0.000005978 -0.000012967 -0.000040272 -0.000040854 0.000031329 0.000006469 0.000014686 0.000007679 0.000002369 0.000002459 0.000003228 -0.000002070 -0.000001178 -0.000001719 -0.000003195 0.000001332 0.000000680 0.000001617 0.000000482 0.000001372 0.000003253 0.000008173 -0.000004139 -0.000000846 -0.000000773 -0.000000232 0.000000739 0.000001488 -0.000001660 0.000000446 -0.000001564 0.000000257 -0.000000882 0.000001215 0.000001235 0.000001192 -0.000002566 -0.000004381 -0.000001136 -0.000002046 0.000000113 -0.000000145 0.000001876 0.000002291 -0.000003183 -0.000002117 0.000003794 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9113,-.5943,.9218;5.3396,-.8949,-1.1526;6.4261,.8998,-.5687;-.7117,1.8615,-.8827;1.2376,-2.1317,.7613;-1.8826,-.0965,-.8338;-.9832,-2.0322,.1116;-6.3275,1.3761,.0768;-4.621,2.3966,1.398;-2.0508,-1.3773,-.4372;.4458,-.0324,-.0444;-2.977,.6272,-1.5072;-.6688,.6727,-.5878;.3842,-1.3918,.3053;1.7229,.6929,.1675;-3.2753,-2.076,-.5554;-1.0859,-3.3294,.5241;-4.0274,1.1502,-.5573;2.9483,.0713,-.1127;-3.3727,-3.3818,-.1359;1.7449,2.0097,.6536;-2.2541,-4.0297,.4154;4.1467,.7517,.0799;2.9484,2.6798,.8518;4.1598,2.0585,.5667;-5.3858,.9124,-.7488;-3.6973,1.9261,.5587;5.4462,.0454,-.1844;-5.8914,2.0939,1.1134;-3.4207,-.0212,-2.265;-2.496,1.4605,-2.0176;-4.1385,-1.5707,-.9553;-.1648,-3.7226,.9309;2.9681,-.944,-.4808;-4.3183,-3.9027,-.2275;.8139,2.515,.8665;-2.299,-5.0549,.7553;2.9394,3.6959,1.2287;5.0989,2.5775,.7109;-5.7344,.3285,-1.5995;-2.662,2.1765,.7686;-6.6462,2.4724,1.7955; Gaussian 16 GINC-VELLON APULGAR Optimization Triflumezopyrim CONF5 gas EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9113,-.5943,.9218;5.3396,-.8949,-1.1526;6.4261,.8998,-.5687;-.7117,1.8615,-.8827;1.2376,-2.1317,.7613;-1.8826,-.0965,-.8338;-.9832,-2.0322,.1115;-6.3275,1.3761,.0768;-4.621,2.3966,1.398;-2.0508,-1.3773,-.4372;.4458,-.0324,-.0444;-2.977,.6271,-1.5072;-.6688,.6727,-.5878;.3842,-1.3918,.3053;1.7229,.6929,.1675;-3.2753,-2.076,-.5554;-1.0859,-3.3294,.5241;-4.0274,1.1502,-.5573;2.9483,.0713,-.1127;-3.3727,-3.3818,-.1359;1.7449,2.0097,.6536;-2.2541,-4.0297,.4154;4.1467,.7517,.0799;2.9484,2.6798,.8518;4.1598,2.0585,.5667;-5.3858,.9124,-.7488;-3.6973,1.9261,.5587;5.4462,.0454,-.1844;-5.8914,2.0939,1.1134;-3.4207,-.0212,-2.265;-2.496,1.4605,-2.0176;-4.1385,-1.5707,-.9553;-.1648,-3.7226,.9309;2.9681,-.944,-.4808;-4.3183,-3.9027,-.2275;.8139,2.515,.8665;-2.299,-5.0549,.7553;2.9394,3.6959,1.2287;5.0989,2.5775,.7109;-5.7344,.3285,-1.5995;-2.662,2.1765,.7686;-6.6462,2.4724,1.7955; Optimization Triflumezopyrim CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3599 1.3538 1.3557 1.2257 1.2181 1.3512 1.4748 1.4579 1.3674 1.5223 1.3651 1.3355 1.3342 1.3338 1.3366 1.4148 1.4264 1.405 1.4839 1.5097 1.0916 1.0892 1.4023 1.4038 1.375 1.0772 1.3663 1.081 1.3923 1.3987 1.3915 1.0801 1.4053 1.0834 1.3917 1.0805 1.0809 1.3946 1.5025 1.391 1.0838 1.0826 1.0891 1.0857 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 120.4476 123.6536 115.8492 123.4285 121.1734 115.3981 115.8865 116.3815 118.3315 123.4575 118.2106 122.6019 119.0324 118.3653 113.5157 109.0984 105.1713 111.0862 109.6925 107.9821 116.2292 126.7635 117.004 114.9255 130.556 114.5009 120.4525 121.4268 118.1205 120.3213 119.5335 120.1296 121.8289 113.2795 124.8914 122.2167 122.0074 115.7661 120.5391 120.0542 119.4067 120.0761 119.5101 120.4123 120.9664 119.5627 119.4672 118.3866 119.7766 121.8361 120.9751 119.3856 119.5851 120.5889 119.5882 119.8226 118.8073 120.2614 120.9297 122.937 116.3102 120.7527 122.2986 117.2184 120.4809 106.3771 106.2511 111.958 106.9689 112.5918 112.2578 126.7254 116.6514 116.6231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 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 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 176.2047 -4.0272 -6.4642 173.3039 79.4273 -45.036 -160.6552 -98.1042 137.4325 21.8132 -172.744 7.8664 4.6994 -174.6901 0.2915 -179.489 -179.5846 0.6349 -177.3046 4.0602 2.5781 -176.0572 -0.311 179.5813 179.8035 -0.3043 0.0701 -179.7845 0.41 -179.6736 -0.3801 179.0944 -0.2567 179.8269 179.7053 -1.7271 -0.5264 178.0413 177.7675 -2.916 -2.0049 177.3116 179.1787 -2.4503 -1.0475 177.3235 -140.2868 39.8785 39.9311 -139.9036 -129.196 51.9937 -5.8139 175.3758 113.4894 -65.3209 179.7207 -0.3106 -0.4393 179.5295 179.8421 -0.8545 0.0036 179.3071 0.0941 179.6619 -178.465 1.1028 -0.1384 -179.8325 179.9822 0.2882 -179.5037 0.3446 -0.6239 179.2244 179.6678 0.2101 0.7855 -178.6722 0.6346 177.9447 -179.3344 -2.0243 0.2389 179.9263 -179.325 0.3625 0.2483 -179.9605 -179.0558 0.7353 -0.3754 -179.9206 -177.6802 2.7747 -89.5493 30.2548 151.0421 87.7986 -152.3973 -31.61 -0.0636 179.4784 -179.8543 -0.3123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00233 0.00513 0.00600 0.00697 0.00818 0.00932 0.01240 0.01350 0.01421 0.01442 0.01512 0.01598 0.01673 0.01689 0.01725 0.01923 0.01954 0.02051 0.02232 0.02286 0.02306 0.02412 0.02561 0.02607 0.02673 0.02797 0.02828 0.03024 0.03112 0.03765 0.03913 0.04266 0.04716 0.04943 0.05963 0.06483 0.09008 0.09492 0.10973 0.11372 0.11737 0.12068 0.12095 0.12155 0.12212 0.12366 0.12442 0.13002 0.13022 0.13493 0.13585 0.13942 0.15401 0.17988 0.18666 0.18967 0.19137 0.19213 0.19459 0.19761 0.19874 0.20825 0.20970 0.21291 0.22047 0.22465 0.23145 0.23443 0.24015 0.24590 0.24768 0.26077 0.26506 0.27427 0.27689 0.29221 0.29829 0.31176 0.32295 0.32587 0.33229 0.33405 0.33929 0.34245 0.34468 0.35126 0.35305 0.35587 0.35801 0.35981 0.36097 0.36281 0.36492 0.36766 0.36998 0.37325 0.38147 0.38922 0.41252 0.41616 0.43019 0.43161 0.43804 0.45229 0.45427 0.46017 0.46661 0.48451 0.49195 0.49579 0.50064 0.50724 0.51409 0.52351 0.53581 0.57424 0.58941 0.76418 0.78781 Angle between quadratic step and forces= 77.74 degrees. 1 2 0.00051186 0.00000014 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56985 2.55840 2.56182 2.31616 2.30183 2.55346 2.78698 2.75508 2.58406 2.87671 2.57975 2.52365 2.52123 2.52049 2.52577 2.67358 2.69555 2.65513 2.80419 2.85292 2.06278 2.05822 2.64993 2.65274 2.59840 2.03563 2.58196 2.04276 2.63098 2.64320 2.62952 2.04105 2.65568 2.04741 2.62987 2.04192 2.04270 2.63534 2.83926 2.62857 2.04814 2.04582 2.05814 2.05160 2.05127 2.10221 2.15816 2.02195 2.15423 2.11487 2.01408 2.02260 2.03124 2.06527 2.15474 2.06317 2.13981 2.07751 2.06586 1.98122 1.90413 1.83559 1.93882 1.91449 1.88464 2.02858 2.21244 2.04211 2.00583 2.27863 1.99842 2.10229 2.11930 2.06159 2.10000 2.08625 2.09666 2.12632 1.97710 2.17977 2.13308 2.12943 2.02050 2.10380 2.09534 2.08404 2.09572 2.08585 2.10159 2.11126 2.08676 2.08510 2.06624 2.09050 2.12644 2.11141 2.08367 2.08715 2.10467 2.08721 2.09130 2.07358 2.09896 2.11062 2.14566 2.03000 2.10753 2.13451 2.04585 2.10279 1.85663 1.85443 1.95404 1.86696 1.96510 1.95927 2.21178 2.03595 2.03546 3.07535 -0.07029 -0.11282 3.02472 1.38627 -0.78603 -2.80396 -1.71224 2.39865 0.38071 -3.01495 0.13730 0.08202 -3.04892 0.00509 -3.13267 -3.13434 0.01108 -3.09455 0.07086 0.04500 -3.07278 -0.00543 3.13428 3.13816 -0.00531 0.00122 -3.13783 0.00716 -3.13590 -0.00663 3.12579 -0.00448 3.13857 3.13645 -0.03014 -0.00919 3.10741 3.10263 -0.05089 -0.03499 3.09467 3.12726 -0.04277 -0.01828 3.09488 -2.44847 0.69601 0.69693 -2.44178 -2.25490 0.90746 -0.10147 3.06088 1.98076 -1.14006 3.13672 -0.00542 -0.00767 3.13338 3.13884 -0.01491 0.00006 3.12950 0.00164 3.13569 -3.11480 0.01925 -0.00242 -3.13867 3.14128 0.00503 -3.13293 0.00601 -0.01089 3.12806 3.13580 0.00367 0.01371 -3.11842 0.01108 3.10572 -3.12998 -0.03533 0.00417 3.14031 -3.12981 0.00633 0.00433 -3.14090 -3.12511 0.01283 -0.00655 -3.14021 -3.10110 0.04843 -1.56293 0.52805 2.63618 1.53238 -2.65983 -0.55170 -0.00111 3.13249 -3.13905 -0.00545 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00006 0.00004 0.00014 0.00003 0.00002 0.00002 0.00005 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00003 0.00000 -0.00000 0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00004 -0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 -0.00003 0.00003 0.00000 0.00005 -0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00006 0.00006 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00017 0.00018 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00004 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00006 -0.00000 -0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00031 0.00025 0.00007 0.00001 -0.00023 -0.00018 -0.00018 -0.00001 0.00004 0.00004 0.00028 0.00035 0.00006 0.00013 -0.00016 -0.00010 -0.00010 -0.00005 -0.00006 -0.00019 -0.00011 -0.00024 0.00005 0.00005 0.00010 0.00010 0.00002 -0.00001 -0.00001 0.00006 -0.00003 -0.00001 0.00002 -0.00006 0.00008 0.00007 0.00002 0.00001 -0.00065 -0.00073 -0.00027 -0.00036 0.00049 0.00064 0.00011 0.00027 0.00017 0.00001 0.00053 0.00037 0.00040 0.00036 0.00033 0.00029 0.00036 0.00032 -0.00013 -0.00004 0.00003 0.00012 0.00012 0.00008 -0.00005 -0.00009 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00007 -0.00003 -0.00003 -0.00000 0.00007 0.00006 0.00004 0.00002 0.00004 -0.00022 -0.00005 -0.00031 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00004 0.00005 -0.00009 0.00000 0.00017 0.00027 0.00100 0.00103 0.00098 0.00074 0.00077 0.00072 0.00007 -0.00002 0.00006 -0.00004 -0.00006 0.00004 0.00014 0.00003 0.00002 0.00002 0.00005 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00003 0.00000 -0.00000 0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00004 -0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 -0.00003 0.00003 0.00000 0.00005 -0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00006 0.00006 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00017 0.00018 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00004 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00006 -0.00000 -0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00031 0.00025 0.00007 0.00001 -0.00023 -0.00018 -0.00018 -0.00001 0.00004 0.00004 0.00028 0.00035 0.00006 0.00013 -0.00016 -0.00010 -0.00010 -0.00005 -0.00006 -0.00019 -0.00011 -0.00024 0.00005 0.00005 0.00010 0.00010 0.00002 -0.00001 -0.00001 0.00006 -0.00003 -0.00001 0.00002 -0.00006 0.00008 0.00007 0.00002 0.00001 -0.00065 -0.00073 -0.00027 -0.00036 0.00049 0.00064 0.00011 0.00027 0.00017 0.00001 0.00053 0.00037 0.00040 0.00036 0.00033 0.00029 0.00036 0.00032 -0.00013 -0.00004 0.00003 0.00012 0.00012 0.00008 -0.00005 -0.00009 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00007 -0.00003 -0.00003 -0.00000 0.00007 0.00006 0.00004 0.00002 0.00004 -0.00022 -0.00005 -0.00031 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00004 0.00005 -0.00009 0.00000 0.00017 0.00027 0.00100 0.00103 0.00098 0.00074 0.00077 0.00072 0.00007 -0.00002 0.00006 -0.00004 2.56979 2.55843 2.56196 2.31619 2.30185 2.55348 2.78703 2.75502 2.58408 2.87672 2.57975 2.52365 2.52125 2.52053 2.52575 2.67358 2.69555 2.65514 2.80425 2.85294 2.06276 2.05821 2.64996 2.65271 2.59843 2.03564 2.58198 2.04276 2.63098 2.64319 2.62954 2.04104 2.65567 2.04741 2.62992 2.04191 2.04270 2.63536 2.83923 2.62855 2.04815 2.04581 2.05815 2.05159 2.05128 2.10220 2.15817 2.02195 2.15423 2.11489 2.01407 2.02261 2.03126 2.06526 2.15476 2.06315 2.13979 2.07749 2.06590 1.98118 1.90410 1.83562 1.93882 1.91454 1.88464 2.02859 2.21242 2.04211 2.00578 2.27867 1.99843 2.10223 2.11936 2.06159 2.10001 2.08627 2.09664 2.12631 1.97709 2.17978 2.13311 2.12939 2.02052 2.10382 2.09533 2.08403 2.09573 2.08584 2.10159 2.11125 2.08678 2.08509 2.06624 2.09049 2.12645 2.11139 2.08350 2.08734 2.10469 2.08718 2.09130 2.07358 2.09891 2.11066 2.14565 2.02999 2.10754 2.13449 2.04584 2.10282 1.85664 1.85441 1.95410 1.86696 1.96505 1.95926 2.21177 2.03594 2.03548 3.07566 -0.07004 -0.11275 3.02474 1.38604 -0.78621 -2.80414 -1.71225 2.39869 0.38075 -3.01467 0.13765 0.08208 -3.04879 0.00493 -3.13278 -3.13444 0.01104 -3.09461 0.07068 0.04488 -3.07302 -0.00538 3.13434 3.13826 -0.00521 0.00125 -3.13784 0.00714 -3.13583 -0.00666 3.12577 -0.00447 3.13851 3.13652 -0.03008 -0.00917 3.10741 3.10198 -0.05162 -0.03526 3.09432 3.12775 -0.04213 -0.01817 3.09515 -2.44829 0.69602 0.69746 -2.44141 -2.25450 0.90782 -0.10114 3.06118 1.98112 -1.13974 3.13658 -0.00546 -0.00764 3.13350 3.13895 -0.01484 0.00001 3.12941 0.00166 3.13570 -3.11478 0.01926 -0.00243 -3.13867 3.14126 0.00502 -3.13300 0.00598 -0.01092 3.12806 3.13587 0.00373 0.01374 -3.11840 0.01112 3.10550 -3.13003 -0.03564 0.00415 3.14028 -3.12982 0.00631 0.00433 -3.14089 -3.12508 0.01288 -0.00665 -3.14020 -3.10093 0.04870 -1.56193 0.52907 2.63716 1.53311 -2.65907 -0.55098 -0.00104 3.13246 -3.13899 -0.00549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.002427 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.279393e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2646.8606376233 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0461078260 0.000000 2.172663 0.000000 2.172323 2.177616 0.000000 7.290599 6.654998 7.209146 0.000000 4.922691 4.692427 6.154568 4.738045 0.000000 8.004700 7.273147 8.372362 2.281948 4.052423 0.000000 7.089291 6.547413 7.997225 4.027821 2.316031 2.334399 0.000000 12.425236 11.949470 12.778789 5.717805 8.366902 4.770236 6.338757 0.000000 10.959138 10.795944 11.320172 4.557448 7.431994 4.323799 5.873901 2.387290 0.000000 8.115105 7.440532 8.778299 3.532884 3.580390 1.351233 1.367423 5.112330 4.920975 0.000000 5.578640 5.091255 6.075121 2.372699 2.383978 2.459419 2.462825 6.919298 5.801124 2.862852 0.000000 9.294911 8.462160 9.453735 2.654290 5.524588 1.474806 3.697037 3.780984 3.778081 2.453690 3.780320 0.000000 6.868912 6.235094 7.098485 1.225659 3.649527 1.457924 2.811435 5.740901 4.747138 2.476854 1.426423 2.485066 0.000000 5.618271 5.189208 6.520652 3.632748 1.218075 2.848465 1.522292 7.263695 6.371679 2.545727 1.405035 4.319674 2.483646 0.000000 4.446194 4.164594 4.764893 2.897650 2.926891 3.824349 3.840866 8.079910 6.682980 4.346508 1.483911 4.989875 2.508216 2.481370 0.000000 9.421860 8.715939 10.147479 4.709891 4.701400 2.436270 2.387582 4.651097 5.062644 1.414796 4.275987 2.881320 3.788159 3.821115 5.759483 0.000000 7.523355 7.072906 8.689684 5.391230 2.624830 3.595862 1.365143 7.058056 6.785803 2.380338 3.679672 4.832927 4.174585 2.442057 4.918960 2.744018 0.000000 10.198530 9.606093 10.456471 3.406683 6.342762 2.496200 4.454497 2.396594 2.393553 3.210875 4.655257 1.509701 3.392554 5.164168 5.813866 3.312720 5.467077 0.000000 3.208281 2.780858 3.604081 4.146519 2.922907 4.887254 4.464407 9.369032 8.061216 5.214767 2.505524 6.112512 3.697337 2.981546 1.402282 6.598430 5.314619 7.072610 0.000000 9.750983 9.117125 10.702077 5.927162 4.860307 3.674323 2.755454 5.604847 6.107453 2.420032 5.080161 4.255480 4.894314 4.274239 6.531524 1.375016 2.380647 4.598454 7.202685 0.000000 4.920541 4.961852 4.963748 2.901267 4.173753 4.450525 4.906417 8.117804 6.421000 5.202735 2.518895 5.373765 3.025631 3.680074 1.403772 6.584590 6.044551 5.960277 2.406775 7.475392 0.000000 8.873143 8.363612 10.030629 6.226648 3.989260 4.143512 2.387009 6.777210 6.918456 2.793559 4.845593 5.089784 5.062837 3.732494 6.179128 2.408817 1.366317 5.560830 6.645428 1.405325 7.247305 0.000000 2.373773 2.377643 2.374498 5.075663 4.152230 6.156791 5.836618 10.492781 9.017495 6.573269 3.785031 7.299405 4.862132 4.336054 2.426020 7.967726 6.650803 8.208545 1.391481 8.583297 2.771264 7.996525 0.000000 4.416271 4.744809 4.156950 4.132190 5.107405 5.821325 6.181260 9.399134 7.594416 6.566055 3.797636 6.699961 4.380069 4.842689 2.432632 7.958151 7.245274 7.279261 2.781108 8.813340 1.391669 8.501425 2.397727 0.000000 3.198638 3.615222 2.787015 5.086436 5.112248 6.566297 6.587197 10.520959 8.826606 7.168242 4.305702 7.568665 5.154480 5.121338 2.821807 8.581024 7.519949 8.313809 2.424552 9.318226 2.416965 8.844650 1.394564 1.390981 0.000000 11.518929 10.884037 11.813208 4.771312 7.444218 3.646559 5.365966 1.335456 2.719602 4.057318 5.949469 2.541395 4.725833 6.301849 7.170880 3.663593 6.172651 1.392252 8.400488 4.782096 7.349666 5.965504 9.569729 8.668596 9.703747 0.000000 9.940366 9.620391 10.237553 3.315962 6.392233 3.053379 4.820210 2.729946 1.333785 3.822962 4.622223 2.544424 3.472404 5.266093 5.572526 4.175611 5.868614 1.398722 6.932174 5.362986 5.443742 6.129847 7.945860 6.694796 7.858302 2.363858 0.000000 1.359906 1.353845 1.355659 6.458012 4.831780 7.358846 6.763158 11.851538 10.458500 7.634913 5.002920 8.546266 6.160252 5.284757 3.795472 8.983418 7.386482 9.545074 2.499072 9.461517 4.273135 8.732736 1.502473 3.775222 2.504234 10.881232 9.364446 0.000000 12.106518 11.840693 12.488995 5.555818 8.294757 4.965872 6.489922 1.334176 1.336581 5.404063 6.783934 4.184795 5.673587 7.224040 7.799706 5.197776 7.269940 2.675124 9.150620 6.155360 7.650621 7.156549 10.179987 8.863078 10.066155 2.262574 2.269297 11.594005 0.000000 9.877862 8.873776 10.034202 3.576918 5.942498 2.102392 3.953962 3.985710 4.550174 2.656406 4.458888 1.091574 3.296676 4.791957 5.734528 2.676946 4.916784 2.157894 6.723490 3.978576 6.271125 4.961238 7.959997 7.587925 8.355179 2.651790 3.441199 9.108004 4.689508 0.000000 9.140384 8.227573 9.056357 2.152325 5.879354 2.049900 4.361307 4.367339 4.130117 3.278534 3.844068 1.089163 2.450308 4.671998 4.812878 3.905398 5.602877 2.138608 5.932883 5.268543 5.042078 6.010067 7.001947 6.273951 7.164971 3.203256 2.880458 8.272970 4.661804 1.764054 0.000000 10.270167 9.504209 10.856469 4.850613 5.671359 2.697633 3.362637 3.813207 4.637875 2.159752 4.920601 2.546444 4.148134 4.698540 6.382894 1.077211 3.820976 2.752119 7.323149 2.130267 7.072662 3.387715 8.666562 8.459141 9.184233 2.786402 3.835904 9.750508 4.558656 2.152099 3.607573 0.000000 6.834179 6.529587 8.188709 5.896713 2.127579 4.383310 2.049043 8.043977 7.584228 3.305936 3.865481 5.724819 4.677497 2.474978 4.862443 3.820386 1.080982 6.393674 5.017375 3.397709 6.048427 2.173720 6.271584 7.119650 7.228876 7.180731 6.672708 6.850193 8.164514 5.874951 6.402579 4.896787 0.000000 3.279064 2.465323 3.919786 4.644725 2.438839 4.936772 4.140931 9.596962 8.501948 5.037689 2.717200 6.234284 3.981406 2.737643 2.156387 6.345595 4.809921 7.302617 1.080075 6.801996 3.392157 6.131570 2.139778 3.861035 3.395890 8.561809 7.331113 2.684710 9.500530 6.697166 6.164413 7.149938 4.419127 0.000000 10.812541 10.157613 11.773729 6.831010 5.914563 4.559280 3.838840 5.656418 6.512610 3.400497 6.140792 4.894505 5.863669 5.357413 7.600774 2.128884 3.367714 5.071998 8.283002 1.083441 8.514382 2.165712 9.665037 9.864006 10.394451 4.959440 5.914203 10.532511 6.342841 4.474681 5.940445 2.449501 4.315713 7.868234 0.000000 5.971174 6.015464 6.013779 2.411296 4.667152 4.120894 4.947301 7.274629 5.462090 5.005520 2.730232 4.854845 2.776189 3.970192 2.152873 6.310293 6.154934 5.227609 3.389123 7.300961 1.080536 7.242156 3.851679 2.140973 3.390261 6.604014 4.559882 5.353634 6.722995 5.845591 4.515041 6.673663 6.314229 4.291845 8.289857 0.000000 9.345285 8.904731 10.646031 7.282817 4.588334 5.223398 3.358957 7.618832 7.831255 3.874095 5.779199 6.153394 6.104626 4.562942 7.039800 3.397749 2.121840 6.573698 7.386811 2.178531 8.140758 1.080949 8.701699 9.347193 9.610022 6.884643 7.122320 9.321166 8.008653 5.976459 7.083644 4.295243 2.522016 6.794840 2.524032 8.185648 0.000000 5.228102 5.701464 4.817264 4.599316 6.089020 6.472087 7.031769 9.622074 7.673129 7.308499 4.662503 7.204624 5.045629 5.767730 3.409389 8.667192 8.127448 7.629339 3.864912 9.581180 2.144983 9.344502 3.383156 1.083832 2.146862 8.998156 6.901269 4.648339 8.975662 8.153195 6.714109 9.088674 8.047367 4.944859 10.608161 2.458398 10.209896 0.000000 3.281017 3.948136 2.492699 6.067602 6.090062 7.633981 7.655061 11.506904 9.745861 8.250819 5.388242 8.599106 6.211356 6.176418 3.904367 9.663617 8.554475 9.323902 3.403636 10.392222 3.402181 9.889868 2.153717 2.157510 1.082599 10.715956 8.821646 2.708066 11.008292 9.391164 8.147120 10.262249 8.212607 4.284994 11.469813 4.288323 10.629425 2.486462 0.000000 11.951268 11.150350 12.217478 5.300153 7.761169 3.950156 5.574500 2.063727 3.808072 4.222550 6.383120 2.775087 5.177174 6.635192 7.672530 3.594312 6.284780 2.162234 8.812840 4.635346 7.990229 5.930147 10.031730 9.323618 10.275314 1.089123 3.370419 11.273373 3.240499 2.432799 3.455951 2.562991 7.337224 8.865920 4.668038 7.330915 6.806429 9.724898 11.302984 0.000000 9.011290 8.783489 9.274244 2.574804 5.811026 2.888194 4.578555 3.815126 2.069360 3.802204 3.898549 2.771118 2.841518 4.714557 4.667988 4.495837 5.732251 2.162321 6.056723 5.676090 4.411611 6.229630 6.990169 5.633598 6.825873 3.364401 1.085658 8.437564 3.248772 3.822107 2.881489 4.381009 6.407962 6.557136 6.378989 3.493700 7.240477 5.822047 7.771494 4.296819 0.000000 12.956054 12.794064 13.377071 6.539382 9.188151 6.017002 7.429460 2.063379 2.065191 6.397108 7.743097 5.270274 6.681949 8.159634 8.709704 6.130057 8.135955 3.760594 10.072735 6.979857 8.481088 7.966996 11.062980 9.643134 10.883538 3.239704 3.244047 12.491406 1.085483 5.754095 5.726007 5.495636 9.007460 10.454031 7.081900 7.517775 8.754419 9.679947 11.795521 4.117464 4.124996 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9984,.6099,-.936;5.4174,1.0038,1.1202;6.517,-.8093,.6247;-.6158,-1.8002,.9602;1.3148,2.1237,-.8631;-1.7985,.1459,.8156;-.9076,2.0407,-.2167;-6.231,-1.3957,-.0394;-4.5136,-2.4663,-1.3056;-1.9731,1.4056,.3588;.5331,.0595,.0377;-2.8909,-.5522,1.5187;-.5791,-.6263,.6099;.4644,1.4006,-.3756;1.8153,-.6669,-.1358;-3.2023,2.1014,.44;-1.0169,3.3165,-.69;-3.9346,-1.1259,.591;3.0358,-.0251,.119;-3.3062,3.3854,-.0407;1.8472,-2.0048,-.5594;-2.1897,4.0138,-.6181;4.2391,-.7062,-.0375;3.0554,-2.6759,-.722;4.262,-2.0343,-.4624;-5.2951,-.8879,.7666;-3.5958,-1.9511,-.4863;5.5333,.0199,.1975;-5.7868,-2.1587,-1.0397;-3.3413,.1282,2.2437;-2.4066,-1.3576,2.0691;-4.0639,1.61,.8603;-.0967,3.696,-1.1117;3.0481,1.0064,.439;-4.2553,3.904,.0233;.92,-2.5254,-.7515;-2.2397,5.0216,-1.0059;3.054,-3.7087,-1.0508;5.2047,-2.5536,-.579;-5.6504,-.2669,1.5877;-2.5583,-2.2046,-.6809;-6.5368,-2.5735,-1.7058; 0.3276681 0.0837781 0.0707832 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= 716 RedAO= T EigKep= 1.22D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.95D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.38994431102 -1439.38994431 1 1.433988572240e+03 -8.661428468659e+03 3.141235422310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13042 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 730000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.04% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 4.78D+02 9.71D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 1.55D+02 2.21D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 1.53D+00 1.14D-01. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 7.09D-03 6.60D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 2.69D-05 4.02D-04. 125 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 4.69D-08 1.45D-05. 70 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 7.58D-11 6.57D-07. 5 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 1.16D-13 3.05D-08. 1 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 8.57D-17 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 831 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.441 -34.042 304.218 -8.555 0.734 174.070 522.040 -44.536 524.631 -24.302 -12.348 304.790 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56015S Fri Nov 3 18:25:02 2023 -24.70214 -24.70199 -24.69674 -19.11328 -19.10965 -14.44134 -14.41152 -14.34520 -14.34305 -10.41858 -10.33158 -10.30250 -10.30208 -10.27341 -10.26184 -10.25795 -10.25271 -10.25257 -10.24728 -10.24373 -10.23480 -10.22873 -10.19651 -10.19596 -10.19556 -10.18404 -10.18220 -10.17899 -10.17832 -1.30557 -1.21999 -1.21451 -1.09370 -1.06845 -1.03903 -1.01593 -0.98427 -0.91795 -0.88573 -0.87548 -0.85330 -0.82295 -0.81884 -0.78026 -0.76077 -0.74890 -0.70677 -0.70421 -0.69706 -0.68948 -0.67177 -0.66397 -0.62888 -0.62672 -0.59693 -0.59214 -0.58399 -0.57807 -0.56808 -0.56279 -0.55549 -0.55108 -0.53041 -0.52664 -0.51785 -0.50835 -0.50066 -0.48869 -0.47269 -0.46839 -0.46548 -0.46290 -0.45784 -0.45530 -0.45037 -0.44855 -0.44465 -0.44070 -0.43666 -0.42992 -0.42659 -0.42556 -0.41938 -0.41536 -0.41121 -0.40353 -0.40089 -0.37635 -0.36973 -0.36418 -0.35515 -0.35176 -0.34532 -0.32939 -0.31191 -0.30312 -0.28747 -0.28394 -0.28116 -0.27756 -0.26208 -0.22297 -0.11031 -0.07450 -0.07117 -0.06202 -0.02927 -0.02802 -0.02451 -0.01825 -0.00892 -0.00212 0.00451 0.01094 0.01639 0.02131 0.02672 0.03018 0.03436 0.03865 0.04270 0.04494 0.04958 0.05277 0.05683 0.05928 0.06200 0.06292 0.06441 0.07121 0.07237 0.07692 0.08078 0.08636 0.08825 0.09099 0.09187 0.09903 0.10308 0.10482 0.10615 0.10842 0.11204 0.11501 0.11817 0.11906 0.12188 0.12501 0.12799 0.13093 0.13353 0.13684 0.13831 0.14025 0.14383 0.14667 0.14919 0.15041 0.15587 0.15611 0.15865 0.15982 0.16056 0.16311 0.16820 0.16926 0.17371 0.17702 0.18044 0.18337 0.18388 0.18464 0.18901 0.19187 0.19441 0.19574 0.19964 0.20108 0.20372 0.20674 0.20929 0.21233 0.21345 0.21581 0.21677 0.21818 0.22171 0.22371 0.22473 0.22799 0.23144 0.23213 0.23636 0.23868 0.23979 0.24038 0.24635 0.25035 0.25234 0.25269 0.25422 0.25841 0.26092 0.26449 0.26597 0.26772 0.26972 0.27252 0.27377 0.27642 0.28290 0.28482 0.28640 0.28693 0.29154 0.29551 0.29902 0.29985 0.30401 0.30864 0.31113 0.31597 0.31776 0.31868 0.32384 0.32662 0.32819 0.33327 0.33798 0.34004 0.34361 0.34721 0.35055 0.35305 0.35858 0.36178 0.36598 0.36647 0.37177 0.37344 0.37761 0.38102 0.38526 0.38950 0.39104 0.39629 0.39931 0.40564 0.40967 0.41456 0.42214 0.42503 0.44122 0.44305 0.44918 0.45853 0.46262 0.46460 0.47238 0.47650 0.47928 0.48123 0.49397 0.49821 0.49978 0.50724 0.50925 0.51348 0.52161 0.52946 0.53477 0.53845 0.54120 0.54977 0.55652 0.56062 0.56857 0.57223 0.57484 0.57936 0.58599 0.59004 0.59243 0.59465 0.60889 0.61410 0.61940 0.62241 0.62878 0.63083 0.63338 0.63802 0.64467 0.65001 0.65438 0.65629 0.66213 0.66626 0.67000 0.67379 0.67767 0.68403 0.68707 0.69294 0.70086 0.70427 0.70517 0.71314 0.71521 0.72457 0.72557 0.73061 0.73153 0.74059 0.74476 0.75044 0.75380 0.75659 0.76479 0.76807 0.76901 0.77376 0.78001 0.79064 0.79409 0.79581 0.81184 0.81614 0.81948 0.83070 0.83509 0.83919 0.84728 0.85672 0.85828 0.86567 0.86960 0.87550 0.87899 0.88760 0.89488 0.90198 0.91151 0.91617 0.92142 0.92766 0.93165 0.93582 0.94480 0.94791 0.95020 0.95562 0.96208 0.96707 0.96989 0.97271 0.97769 0.98395 1.00529 1.01160 1.02175 1.02606 1.03146 1.04274 1.04885 1.05331 1.06160 1.06703 1.07044 1.07643 1.08071 1.08927 1.09729 1.10269 1.10525 1.11146 1.11668 1.13093 1.13732 1.14243 1.15230 1.15919 1.17124 1.17680 1.18436 1.20008 1.20868 1.22910 1.23399 1.23763 1.25832 1.26974 1.27331 1.29639 1.30177 1.32461 1.33672 1.34213 1.34718 1.35771 1.36490 1.37107 1.38493 1.38745 1.39233 1.41404 1.43447 1.43708 1.44357 1.44860 1.45410 1.46108 1.46354 1.46936 1.47753 1.48553 1.48845 1.49264 1.50323 1.50980 1.51717 1.52120 1.52426 1.52845 1.52917 1.53968 1.54137 1.54882 1.55126 1.56007 1.56569 1.57015 1.57627 1.57911 1.58623 1.59772 1.59949 1.60954 1.61473 1.62641 1.64839 1.65786 1.65830 1.66951 1.67845 1.68840 1.69298 1.70081 1.70927 1.71369 1.72345 1.73039 1.73178 1.74596 1.75716 1.75984 1.77248 1.77731 1.77972 1.78494 1.79012 1.80160 1.80239 1.81530 1.82639 1.83532 1.84383 1.84885 1.86051 1.86797 1.87152 1.88364 1.89064 1.90232 1.91022 1.92183 1.93233 1.94043 1.94595 1.95620 1.96116 1.96687 1.97966 1.98335 1.99153 2.00336 2.00670 2.01342 2.02552 2.03479 2.04765 2.05944 2.06913 2.08365 2.08449 2.09806 2.10695 2.11565 2.12989 2.14893 2.14982 2.15707 2.17041 2.18110 2.19157 2.19944 2.21113 2.23906 2.24487 2.25574 2.27206 2.28210 2.29840 2.31094 2.31433 2.33901 2.35044 2.36900 2.37343 2.38536 2.39794 2.40749 2.41444 2.42340 2.43286 2.44264 2.46087 2.46276 2.48373 2.48979 2.51357 2.53101 2.57543 2.57909 2.58673 2.59619 2.62567 2.65573 2.65741 2.66343 2.66864 2.66947 2.68231 2.68830 2.70256 2.70408 2.71462 2.72051 2.72294 2.73420 2.74302 2.74855 2.76396 2.77508 2.78016 2.79256 2.80269 2.80397 2.80782 2.81041 2.81678 2.82224 2.82858 2.83880 2.84415 2.85878 2.86007 2.86433 2.87469 2.87845 2.88525 2.89345 2.89605 2.90592 2.91198 2.92483 2.93074 2.93906 2.94363 2.94910 2.95374 2.97425 2.97592 2.98856 2.99784 3.00504 3.01396 3.02286 3.04433 3.05680 3.08349 3.11821 3.18793 3.20722 3.21566 3.23469 3.26669 3.27669 3.31391 3.32999 3.35976 3.36463 3.37045 3.38504 3.39724 3.40598 3.43573 3.45564 3.49633 3.50978 3.52543 3.53365 3.56489 3.57156 3.59344 3.60244 3.60727 3.63596 3.64256 3.66011 3.67031 3.71530 3.73160 3.75415 3.75921 3.76423 3.77219 3.78274 3.79432 3.79728 3.80153 3.80676 3.85427 3.85707 3.89927 3.91373 3.92678 3.93259 3.93748 3.93991 3.97234 3.97925 3.99156 4.00933 4.03283 4.09502 4.12094 4.14872 4.16652 4.17447 4.18574 4.21510 4.26476 4.28623 4.36994 4.40064 4.42945 4.48464 4.71580 4.85366 4.86139 4.86986 4.92155 4.93114 4.94956 5.07585 5.08237 5.12461 5.25175 5.25600 5.30732 5.32954 5.80340 5.82340 6.34344 6.36475 6.38104 6.40609 6.41329 6.43256 6.48134 6.73915 6.75497 23.51800 23.62626 23.67246 23.74433 23.80208 23.85250 23.89009 23.91165 23.92331 23.94527 23.95435 23.96682 23.97421 24.03629 24.06155 24.07401 24.07963 24.09863 24.12760 24.18860 35.52552 35.59146 35.60939 35.63363 50.05261 50.07826 66.77144 66.78149 66.83290 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 40 41 42 F F F O O N N N N C C C C C 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 -0.069413 -0.122465 -0.123911 -0.252085 -0.276551 0.236595 0.074920 -0.048662 -0.073295 -0.335913 0.904124 -0.860551 -1.171237 -0.794380 1.474696 0.445356 0.395281 0.807479 -0.241143 -0.525099 -0.148362 -0.307643 -0.486622 -0.674201 -0.347793 -0.379302 -0.102708 0.915809 -0.010558 0.172216 0.242963 0.137031 0.203549 0.153981 0.155719 0.146984 0.153767 0.127240 0.141148 0.132026 0.179011 0.152001 -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 24 25 26 27 28 29 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C -0.069413 -0.122465 -0.123911 -0.252085 -0.276551 0.236595 0.074920 -0.048662 -0.073295 -0.335913 0.904124 -0.445372 -1.171237 -0.794380 1.474696 0.582387 0.598830 0.807479 -0.087162 -0.369381 -0.001379 -0.153876 -0.486622 -0.546962 -0.206645 -0.247276 0.076303 0.915809 0.141442 -0.00000 -3.30780004e+00 1.79337437e+00 5.01154493e-01 3.71441211e+02 -3.40420855e+01 3.04218026e+02 -8.55544355e+00 7.34133657e-01 1.74069827e+02 -1.7025 -0.0006 -0.0005 0.0007 0.0666 2.8381 15.3046 19.0903 24.8209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2999 19.0853 24.8152 35.3243 41.4360 49.7006 77.8116 87.2963 107.3419 129.5882 135.8710 171.7481 193.6175 211.7631 221.9000 256.5189 272.3074 320.1929 325.2932 338.0370 343.8497 374.7550 408.0409 412.3758 415.9579 423.4193 443.9318 455.6810 461.9876 466.2408 523.9404 542.4045 554.4204 556.1808 575.0120 636.4145 640.2637 649.0354 664.5774 685.5485 686.7900 705.4836 707.3163 716.4912 736.9718 742.7978 748.4837 767.6592 777.8566 802.0480 820.6636 837.7230 861.4733 868.0296 912.6951 930.5036 934.6948 940.5867 996.8882 998.3824 998.9635 1007.1730 1012.7932 1016.9046 1029.6352 1049.6322 1062.8568 1080.7206 1083.1298 1091.1874 1099.8291 1118.4221 1136.8620 1140.0567 1167.2663 1187.6193 1207.3161 1212.2256 1216.8692 1224.9369 1252.8576 1284.8656 1301.0306 1308.5982 1315.7216 1339.5634 1342.9483 1361.4070 1367.4107 1377.0441 1394.7176 1428.3862 1450.7771 1465.2666 1465.6604 1469.1363 1486.9589 1525.1868 1553.4053 1593.0043 1594.2519 1624.3588 1624.8760 1646.5955 1665.1448 1699.9918 1764.5218 3065.9590 3117.3989 3119.1783 3168.1452 3171.3130 3174.1094 3189.3826 3198.8194 3214.7845 3218.4230 3224.8453 3227.4511 3257.2811 16.9896 9.0389 7.3423 6.2183 8.1971 6.3318 6.1110 9.5779 5.2553 6.4975 7.5269 5.7660 5.3808 5.2783 8.0717 6.2829 5.5475 7.1004 5.8975 5.3200 7.6453 8.4287 4.9632 4.1827 4.5311 4.9153 3.9501 5.4443 3.9469 5.0054 6.8069 3.5163 6.7118 8.7334 10.7586 7.1690 7.4444 7.9065 8.5083 6.8011 7.4007 5.1181 2.9449 3.0964 6.7910 4.7712 3.0154 8.0269 1.3974 2.9018 2.2594 5.8548 1.3996 3.3854 3.2484 1.5775 1.7665 1.5987 1.3251 1.3691 1.3510 1.3080 1.7339 5.6896 3.5160 3.7895 4.3533 3.1013 2.6153 3.8374 8.0958 2.5531 5.0668 3.7207 2.1164 1.6004 1.2828 2.7769 1.1668 3.1200 2.0806 1.8987 2.5593 2.4354 4.4148 5.8072 2.9180 1.7280 2.5174 1.5825 1.2872 2.1751 2.6422 1.9375 2.6534 2.0102 1.3375 2.4373 3.9481 5.6837 6.1001 5.0685 5.3013 5.3156 5.5980 11.0926 11.9269 1.0644 1.0913 1.0994 1.0901 1.0944 1.0884 1.0908 1.0936 1.0913 1.0928 1.0912 1.0967 1.0919 0.0023 0.0019 0.0027 0.0046 0.0083 0.0092 0.0218 0.0430 0.0357 0.0643 0.0819 0.1002 0.1188 0.1395 0.2342 0.2436 0.2424 0.4289 0.3677 0.3582 0.5326 0.6974 0.4869 0.4191 0.4619 0.5192 0.4587 0.6661 0.4963 0.6411 1.1009 0.6095 1.2155 1.5917 2.0959 1.7108 1.7980 1.9623 2.2140 1.8833 2.0567 1.5008 0.8681 0.9365 2.1731 1.5510 0.9953 2.7870 0.4982 1.0998 0.8966 2.4208 0.6120 1.5029 1.5943 0.8048 0.9093 0.8333 0.7759 0.8040 0.7943 0.7817 1.0479 3.4665 2.1961 2.4598 2.8975 2.1341 1.8077 2.6921 5.7698 1.8816 3.8584 2.8492 1.6990 1.3300 1.1017 2.4043 1.0179 2.7583 1.9241 1.8468 2.5524 2.4572 4.5029 6.1397 3.1007 1.8869 2.7734 1.7680 1.4752 2.6147 3.2765 2.4509 3.3583 2.5563 1.7424 3.3404 5.6131 8.4979 9.1348 7.8793 8.2465 8.4913 9.1451 18.8875 21.8793 5.8950 6.2484 6.3021 6.4466 6.4847 6.4608 6.5376 6.5933 6.6449 6.6695 6.6860 6.7308 6.8255 0.2147 0.1980 0.7548 1.2826 0.2710 2.3989 2.1591 0.7036 0.6314 1.9654 2.2878 0.7070 0.0508 0.1010 0.9150 5.6432 0.4172 1.2939 2.6647 5.7113 9.7416 2.1904 1.4496 0.0807 3.2940 10.2782 3.6072 7.9065 3.5002 3.7104 5.6997 4.8521 3.1073 57.4304 5.3752 1.6475 13.7232 5.5001 16.8607 11.4788 0.2180 2.7900 18.5394 14.5828 1.9412 17.2955 16.0289 16.4079 63.1831 4.9071 36.4155 6.8275 1.1797 39.5798 13.8458 8.9538 19.7827 5.1378 0.9486 0.7125 0.1898 0.1528 1.0254 3.5342 3.8422 5.3734 11.4705 5.8058 68.6839 94.1620 232.5904 153.8820 1.1385 208.7903 14.4749 67.0365 30.0278 10.8209 6.9018 10.4197 3.0246 4.3240 36.1836 215.7845 66.5095 24.0508 26.8428 17.8530 107.2993 28.4931 8.3165 17.8342 95.5241 7.7952 41.4577 20.7706 32.2122 18.4005 115.4333 58.9640 13.7285 26.3468 8.8614 1.5160 19.0315 859.5964 322.5317 19.3272 16.3104 18.8912 11.0278 5.4418 9.3866 1.1723 4.3797 4.8175 3.2350 0.4233 14.5761 0.2333 -0.29 0.46 0.17 0.05 -0.35 0.42 0.14 -0.06 -0.44 -0.00 0.02 0.01 0.03 -0.02 -0.02 0.01 0.02 -0.02 0.02 -0.00 -0.06 -0.00 0.01 0.05 -0.01 -0.04 0.07 0.01 0.01 -0.05 0.01 -0.00 -0.01 0.01 0.04 0.00 0.00 0.01 -0.00 0.02 -0.01 -0.03 0.00 -0.01 0.00 0.01 0.01 -0.08 0.02 -0.01 -0.09 0.00 0.02 0.02 0.01 -0.02 0.02 0.02 0.00 -0.11 -0.00 -0.01 -0.00 0.02 -0.01 -0.12 0.00 -0.03 0.02 -0.01 -0.02 -0.00 -0.00 -0.03 0.00 0.00 0.03 0.02 -0.01 -0.02 0.05 -0.01 -0.01 0.04 -0.01 -0.03 0.07 0.01 0.07 -0.02 0.01 0.06 0.02 0.01 0.03 -0.07 0.03 -0.02 -0.09 0.01 -0.03 0.03 0.02 0.00 -0.13 -0.01 -0.00 -0.01 0.03 -0.02 -0.14 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.01 0.06 0.01 -0.01 -0.02 0.05 -0.02 -0.05 0.08 0.13 0.00 0.19 -0.07 -0.02 0.14 -0.05 -0.03 0.22 0.02 -0.04 -0.21 0.01 0.03 -0.07 0.03 -0.02 -0.09 0.01 -0.00 -0.08 -0.05 -0.01 0.24 -0.15 0.00 0.09 0.02 -0.01 -0.06 0.01 0.00 -0.13 0.07 -0.01 -0.02 0.02 -0.02 -0.15 0.01 0.01 -0.09 0.02 0.02 -0.13 0.02 -0.02 -0.02 -0.01 0.00 -0.07 0.00 -0.01 0.05 0.01 0.01 -0.03 0.00 -0.01 -0.01 0.05 0.05 -0.22 -0.01 -0.00 -0.03 0.02 0.02 0.00 0.06 0.06 -0.20 0.04 0.05 -0.08 0.01 -0.01 0.17 -0.09 0.00 0.02 0.01 -0.01 0.14 -0.13 -0.01 0.20 0.12 -0.01 0.01 0.10 -0.02 -0.06 0.03 -0.02 -0.01 -0.02 0.01 -0.08 -0.02 -0.01 0.04 0.01 -0.01 0.02 0.05 0.06 -0.30 -0.03 0.00 -0.02 0.08 0.08 -0.26 0.05 0.05 -0.06 0.08 -0.02 0.20 -0.10 0.01 -0.07 -0.19 -0.01 0.26 -0.05 0.10 -0.03 -0.02 0.09 -0.02 0.06 0.14 -0.02 0.01 -0.09 -0.03 -0.02 -0.11 -0.10 0.02 -0.08 -0.00 0.01 -0.09 -0.03 -0.07 0.09 0.09 -0.13 0.25 -0.14 0.02 -0.08 0.01 0.02 -0.08 -0.01 0.02 -0.08 -0.00 0.01 -0.09 -0.02 -0.00 -0.10 -0.05 0.03 -0.06 0.03 0.03 -0.06 0.06 0.00 -0.09 -0.04 -0.04 0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.06 0.06 0.08 -0.09 0.10 0.01 -0.08 0.00 0.04 0.02 0.04 0.10 -0.06 0.15 0.08 -0.00 0.11 -0.03 -0.00 0.10 -0.09 0.16 -0.13 0.01 0.09 -0.01 -0.12 0.22 -0.03 0.07 -0.10 0.05 0.00 -0.13 -0.07 0.05 -0.04 0.11 -0.01 -0.11 -0.08 -0.02 0.01 -0.06 0.04 -0.04 0.10 0.10 -0.13 0.13 0.01 -0.08 -0.01 0.14 -0.08 0.21 0.10 0.02 0.15 0.02 -0.10 0.19 -0.10 0.19 -0.22 -0.16 0.30 -0.04 -0.03 0.06 0.02 -0.06 0.05 0.01 -0.01 0.08 0.03 -0.02 -0.04 -0.06 -0.03 -0.07 -0.14 0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.01 0.22 -0.16 -0.03 -0.20 0.14 0.02 -0.01 0.02 -0.01 -0.04 -0.06 0.01 -0.02 -0.01 -0.01 -0.04 -0.05 -0.01 -0.05 -0.09 -0.00 -0.03 -0.04 0.05 0.04 0.11 0.03 -0.01 0.03 -0.00 -0.01 -0.00 -0.02 -0.01 -0.03 0.07 0.06 0.16 0.03 -0.04 -0.01 0.06 0.03 0.11 -0.00 0.01 0.00 0.04 -0.02 0.03 0.03 0.00 0.03 0.01 0.20 -0.15 -0.03 -0.22 0.14 -0.03 0.05 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.00 0.01 -0.03 -0.01 0.06 0.06 0.15 0.02 -0.03 -0.02 -0.04 -0.00 -0.06 0.09 0.09 0.23 0.04 -0.06 -0.01 0.07 0.05 0.15 0.07 -0.03 0.05 0.04 0.02 0.06 0.03 0.35 -0.26 -0.05 -0.39 0.27 -0.01 0.04 -0.02 -0.03 0.01 -0.09 0.05 0.06 -0.07 0.07 0.07 -0.06 -0.10 -0.05 -0.19 0.12 0.07 0.28 -0.04 -0.01 -0.13 0.06 0.03 0.05 -0.11 -0.05 0.07 -0.17 -0.14 0.06 0.01 0.01 -0.08 0.02 -0.01 0.03 -0.04 0.01 -0.11 -0.04 -0.03 -0.11 0.07 0.03 0.14 0.03 -0.01 0.06 0.00 0.01 -0.15 0.12 0.06 0.12 -0.08 -0.01 -0.06 0.03 -0.00 0.04 0.06 0.04 -0.08 0.04 -0.02 0.09 0.12 0.07 0.06 0.03 0.00 0.03 0.04 -0.02 0.10 0.04 -0.01 0.07 -0.07 0.00 -0.01 -0.13 -0.08 -0.02 0.03 0.04 -0.04 -0.16 -0.12 0.10 -0.03 0.04 -0.13 -0.05 0.02 -0.09 -0.04 -0.02 -0.27 0.16 0.08 0.23 0.04 0.00 0.02 0.06 0.04 -0.14 0.04 -0.04 0.10 0.16 0.09 0.12 0.04 -0.03 0.13 0.04 -0.00 0.06 -0.02 0.06 -0.03 -0.14 -0.10 -0.05 -0.20 -0.17 0.17 0.05 -0.00 -0.01 0.04 0.01 -0.01 0.02 -0.00 -0.00 0.02 -0.05 0.01 0.03 0.04 0.21 0.01 -0.05 0.06 -0.02 -0.05 0.02 -0.01 0.24 -0.08 -0.06 0.01 0.05 -0.02 -0.06 0.02 0.02 -0.01 0.09 0.01 -0.05 0.05 0.02 -0.04 0.05 0.01 0.00 0.13 0.02 0.01 0.05 -0.04 -0.10 -0.04 -0.06 -0.09 -0.07 -0.01 -0.00 0.05 0.03 -0.00 0.07 -0.08 -0.14 -0.15 0.03 0.04 -0.05 -0.10 -0.14 -0.17 0.03 0.02 -0.02 0.03 0.06 -0.14 0.03 0.06 -0.13 0.00 0.15 -0.04 -0.05 -0.08 0.09 0.04 0.01 -0.01 -0.04 0.17 -0.04 0.03 -0.06 0.08 0.00 -0.07 0.03 -0.03 -0.09 -0.01 -0.06 -0.08 -0.06 0.02 -0.02 0.15 -0.10 -0.17 -0.20 0.02 0.05 -0.06 -0.13 -0.17 -0.26 0.03 0.09 -0.22 0.03 0.08 -0.20 0.02 0.21 -0.07 -0.06 -0.20 0.16 -0.04 0.25 -0.08 0.04 -0.06 -0.01 0.12 -0.07 0.01 0.04 -0.10 -0.04 0.05 0.02 -0.15 -0.05 0.17 0.03 0.02 -0.01 -0.03 -0.07 0.04 -0.02 0.03 0.07 -0.00 -0.02 -0.01 0.00 -0.03 -0.00 0.00 0.01 0.08 -0.10 0.07 -0.06 -0.01 0.03 0.03 -0.11 -0.03 0.10 -0.02 0.02 0.08 -0.08 -0.06 -0.05 0.06 -0.14 0.03 -0.02 0.04 -0.04 0.00 0.04 0.07 -0.12 -0.13 -0.05 0.06 -0.00 0.04 0.06 -0.17 -0.02 0.01 0.02 -0.01 0.03 -0.03 -0.04 0.22 -0.01 -0.07 0.22 0.05 0.02 0.01 0.01 -0.05 0.00 0.06 -0.06 -0.00 -0.00 0.06 -0.01 0.08 -0.10 0.03 0.11 -0.07 -0.06 -0.02 -0.08 0.10 -0.17 0.08 -0.04 0.08 0.11 -0.25 -0.14 -0.09 0.10 -0.01 0.05 0.06 -0.23 -0.02 0.01 -0.06 -0.09 0.35 -0.03 -0.14 0.36 0.08 0.03 0.01 -0.00 -0.10 0.01 -0.02 0.10 -0.01 0.15 -0.02 0.01 0.19 -0.04 0.03 0.06 -0.10 -0.03 0.17 0.09 0.33 -0.08 -0.04 -0.22 -0.04 -0.05 -0.09 -0.03 -0.00 -0.01 -0.13 0.02 -0.01 -0.20 -0.08 -0.02 -0.04 -0.04 -0.07 0.03 0.05 0.07 -0.05 -0.05 -0.11 0.07 0.04 0.13 -0.03 -0.01 -0.08 0.06 0.08 0.07 -0.05 -0.07 -0.09 -0.01 0.04 0.11 -0.09 -0.01 -0.09 0.07 0.07 0.04 -0.04 -0.02 0.03 0.04 0.09 0.04 -0.01 0.04 0.15 0.06 0.06 -0.01 0.02 0.08 -0.02 0.03 0.07 -0.05 -0.09 0.03 -0.06 -0.16 -0.06 -0.08 0.11 -0.02 -0.00 -0.18 -0.04 0.01 -0.03 -0.07 -0.08 -0.06 -0.08 -0.15 -0.07 -0.11 -0.18 -0.01 0.07 0.14 0.08 0.07 0.06 -0.04 -0.03 0.03 0.02 0.10 0.07 0.01 0.08 0.25 0.01 0.09 -0.05 0.02 0.07 -0.10 -0.04 0.07 -0.07 -0.16 -0.08 -0.11 -0.21 -0.06 0.06 0.03 -0.04 -0.02 0.16 0.01 0.01 0.05 -0.05 -0.04 -0.11 -0.04 -0.13 -0.02 -0.04 -0.03 -0.03 0.03 0.03 -0.03 -0.02 -0.06 -0.04 -0.08 -0.01 -0.02 -0.04 -0.02 -0.00 0.04 0.07 -0.00 0.01 0.09 -0.05 0.00 -0.02 -0.05 -0.00 -0.02 -0.02 -0.01 0.01 0.01 0.03 0.12 0.05 0.12 0.23 -0.05 -0.07 -0.19 -0.03 0.03 -0.05 0.02 0.02 0.15 0.04 0.09 0.14 0.02 0.06 0.03 -0.02 -0.03 -0.13 0.02 0.04 0.07 0.01 0.07 -0.04 0.01 0.07 -0.03 -0.04 -0.01 -0.04 -0.02 0.02 -0.05 0.06 -0.01 0.01 -0.03 -0.10 0.01 -0.06 -0.03 0.00 -0.07 -0.02 -0.04 0.10 0.20 0.41 -0.09 -0.14 -0.32 0.02 0.00 0.21 0.09 0.15 0.26 0.01 0.07 0.01 -0.04 -0.08 -0.24 0.01 0.10 -0.11 0.01 0.08 -0.10 -0.05 -0.00 -0.06 -0.02 0.05 -0.06 -0.03 -0.17 0.05 -0.17 -0.12 -0.07 0.15 0.05 -0.00 0.07 0.01 -0.03 -0.05 -0.04 -0.14 -0.05 -0.07 -0.18 -0.01 -0.00 -0.02 -0.01 0.01 0.01 0.04 0.04 0.00 0.06 0.05 0.02 -0.02 -0.02 -0.05 -0.01 0.01 0.03 0.02 0.01 0.05 -0.03 -0.01 -0.05 -0.02 -0.02 -0.06 -0.00 0.02 0.06 -0.06 -0.07 -0.15 0.01 0.05 0.11 0.03 -0.04 0.08 -0.02 -0.03 0.25 -0.04 -0.04 -0.07 -0.00 0.08 -0.12 0.00 0.04 0.10 -0.02 -0.02 0.22 -0.00 0.07 -0.08 -0.02 0.02 0.08 0.03 -0.03 0.06 0.04 -0.02 0.07 0.00 -0.02 0.06 0.06 0.09 -0.03 0.02 0.05 0.01 0.05 0.05 0.09 -0.09 -0.12 -0.27 0.03 0.08 0.17 -0.03 -0.05 0.34 -0.07 -0.07 -0.15 0.00 0.14 -0.29 0.03 0.07 0.19 0.01 0.11 -0.22 -0.01 0.03 0.05 0.01 -0.06 0.08 0.04 -0.04 0.11 0.08 0.17 -0.09 0.25 0.09 0.06 0.06 -0.04 0.02 -0.05 -0.10 -0.02 -0.20 -0.08 -0.20 -0.08 -0.11 -0.13 -0.05 0.02 0.05 -0.02 -0.00 0.06 0.01 -0.01 -0.03 0.08 0.05 0.03 -0.05 0.00 0.01 -0.02 -0.03 0.09 -0.05 0.05 0.08 -0.09 -0.03 -0.03 -0.05 -0.05 0.00 -0.00 -0.00 0.06 -0.07 -0.02 -0.11 0.02 0.02 0.10 -0.03 -0.00 0.09 0.01 0.07 -0.11 -0.04 -0.01 -0.09 0.02 -0.05 0.20 0.02 0.02 0.05 0.03 0.10 -0.17 0.04 0.01 0.08 0.04 0.08 -0.11 -0.04 -0.03 0.04 0.03 0.02 0.09 0.07 0.03 -0.05 0.07 0.04 -0.04 -0.07 0.11 0.02 -0.06 0.10 0.15 -0.11 -0.04 -0.22 0.04 0.02 0.15 0.01 0.08 -0.16 -0.05 -0.03 -0.20 0.03 -0.12 0.37 0.06 0.04 0.10 0.05 -0.02 0.17 0.04 0.11 -0.17 -0.08 -0.06 0.04 0.04 0.02 0.15 0.10 0.08 -0.10 -0.03 -0.00 -0.00 -0.05 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.11 -0.03 -0.04 -0.17 0.08 0.05 0.17 0.07 0.08 0.21 -0.00 0.01 0.02 -0.06 -0.05 -0.00 0.07 0.05 0.18 0.04 0.04 0.08 0.01 -0.02 -0.02 0.04 0.02 0.05 0.03 0.02 0.03 0.01 0.01 -0.02 0.02 -0.04 0.05 0.01 0.04 0.13 0.03 0.10 -0.13 0.02 -0.01 -0.02 -0.07 -0.12 -0.14 -0.01 0.01 -0.03 -0.06 -0.07 -0.08 0.01 -0.03 0.00 -0.02 -0.01 -0.00 -0.01 -0.04 0.03 0.04 0.12 -0.11 -0.01 0.07 -0.13 -0.01 -0.01 0.00 -0.05 -0.12 0.09 -0.02 -0.11 0.04 -0.05 -0.11 -0.09 0.02 -0.06 0.02 0.01 0.07 0.15 0.03 -0.01 -0.03 -0.13 -0.21 -0.33 -0.02 0.03 -0.04 -0.12 -0.12 -0.20 -0.04 -0.02 0.00 -0.02 -0.06 0.06 0.08 0.20 -0.15 -0.01 0.12 -0.21 -0.09 -0.29 0.25 0.02 -0.01 -0.00 0.08 0.01 0.01 0.07 0.02 0.00 -0.02 -0.03 0.05 -0.02 0.00 0.09 -0.02 -0.01 0.02 -0.06 -0.04 -0.04 -0.04 -0.03 -0.06 0.10 0.04 0.07 -0.04 -0.04 -0.03 -0.03 -0.08 -0.11 -0.07 0.11 0.04 -0.02 -0.05 -0.02 -0.04 -0.05 -0.02 0.02 -0.05 -0.11 -0.06 -0.05 -0.03 -0.06 -0.02 0.02 -0.10 0.21 0.01 0.01 -0.03 -0.05 -0.06 -0.03 0.04 0.08 -0.04 -0.13 -0.05 -0.01 0.08 0.04 -0.01 0.03 0.11 -0.03 -0.04 0.08 -0.02 0.06 -0.12 0.15 -0.08 0.01 0.23 0.04 0.05 0.00 0.02 0.06 -0.14 0.06 0.01 0.14 0.06 -0.15 0.05 0.03 -0.06 -0.06 -0.04 -0.06 0.00 0.04 -0.02 -0.03 -0.06 -0.06 -0.03 0.06 0.10 -0.06 -0.19 -0.04 0.01 0.14 0.14 -0.03 -0.03 0.09 -0.02 0.13 -0.21 0.23 -0.17 0.05 0.36 0.05 0.11 -0.37 0.15 -0.01 0.00 0.00 -0.13 -0.04 -0.02 0.01 0.03 0.02 0.00 0.00 -0.07 0.01 0.03 -0.01 0.04 -0.01 -0.07 -0.04 -0.03 -0.14 0.07 0.05 0.04 0.03 0.01 0.02 -0.02 -0.04 -0.12 0.05 0.04 0.09 0.07 0.02 -0.04 0.02 0.02 -0.02 0.02 0.02 -0.02 0.02 -0.02 0.17 -0.04 -0.09 -0.06 -0.09 0.01 -0.04 0.08 0.07 -0.06 0.03 -0.06 0.14 -0.06 -0.04 0.11 -0.03 -0.03 0.19 -0.08 0.01 0.13 0.01 -0.06 -0.03 -0.05 -0.02 0.01 -0.02 -0.01 -0.16 0.09 0.12 -0.04 0.06 0.09 -0.07 -0.02 -0.03 -0.02 0.03 -0.05 0.10 0.09 0.01 -0.02 0.06 -0.01 -0.07 -0.02 -0.14 -0.08 -0.12 0.06 -0.06 0.06 -0.08 0.19 -0.05 -0.04 0.22 -0.05 -0.03 0.28 -0.09 0.06 0.26 -0.10 -0.01 -0.04 -0.03 0.01 -0.34 0.13 0.19 -0.08 0.06 0.14 -0.14 0.00 -0.18 0.22 0.04 -0.01 0.01 -0.15 -0.07 -0.02 0.28 0.18 0.06 -0.03 0.07 -0.03 -0.03 0.05 -0.08 -0.06 0.06 -0.02 -0.04 0.07 0.05 -0.07 -0.06 -0.05 -0.01 0.00 0.00 -0.05 0.08 0.03 0.07 0.05 0.06 -0.06 0.04 0.01 -0.00 0.08 0.01 0.04 0.04 0.00 0.08 -0.04 0.03 -0.06 0.08 0.05 -0.08 0.05 0.01 -0.09 -0.04 0.07 0.15 -0.15 0.01 -0.09 0.06 0.00 0.05 -0.04 -0.02 -0.10 0.04 -0.04 0.15 -0.19 -0.02 0.03 -0.09 -0.07 0.10 -0.18 -0.07 -0.12 -0.11 0.05 -0.06 -0.07 0.10 0.10 -0.07 -0.00 -0.02 0.06 -0.11 -0.06 0.07 -0.01 -0.04 0.08 0.05 -0.05 0.07 0.06 -0.09 0.07 -0.02 0.21 -0.15 0.01 -0.09 0.05 -0.01 0.04 -0.02 -0.02 -0.11 0.02 -0.09 -0.04 -0.07 -0.11 0.07 -0.22 -0.11 -0.17 -0.20 0.09 -0.05 -0.12 0.19 0.03 0.20 -0.25 -0.00 -0.02 0.00 0.10 0.02 0.02 0.02 -0.01 0.00 -0.13 0.06 0.11 -0.05 -0.01 0.06 -0.02 0.11 0.06 -0.08 0.05 0.02 0.09 0.07 0.09 -0.07 -0.03 -0.05 -0.08 0.09 0.04 -0.07 -0.10 -0.14 0.02 0.01 -0.02 -0.07 0.03 -0.00 -0.05 -0.05 -0.02 -0.03 -0.14 -0.04 -0.10 0.10 0.00 -0.06 0.05 0.03 0.16 -0.08 -0.09 -0.05 -0.10 0.04 -0.09 0.08 -0.05 0.08 -0.17 0.02 -0.06 0.07 -0.01 0.01 0.00 0.03 0.15 -0.06 -0.03 0.11 0.03 -0.07 0.19 -0.00 -0.01 0.05 -0.09 -0.13 0.02 0.01 0.03 -0.03 0.04 0.06 -0.14 -0.01 -0.10 0.04 0.09 0.07 -0.10 0.10 0.00 -0.05 0.06 0.05 -0.12 -0.11 0.07 -0.10 0.08 -0.10 0.12 -0.26 0.06 -0.04 0.07 -0.02 0.23 -0.06 -0.04 0.15 0.12 -0.15 0.31 0.03 0.02 0.02 -0.14 -0.24 -0.11 0.07 0.12 0.08 0.03 0.01 -0.04 -0.02 -0.02 0.13 0.08 0.01 -0.11 -0.05 0.02 -0.08 -0.07 0.05 -0.01 0.02 0.12 -0.07 -0.08 -0.08 0.06 0.05 0.05 -0.03 -0.01 -0.03 -0.07 -0.04 -0.04 -0.02 -0.00 0.14 -0.01 -0.02 0.03 -0.03 -0.03 0.09 -0.10 -0.04 0.06 0.01 0.09 -0.03 -0.06 0.01 -0.11 0.02 -0.08 -0.07 0.09 -0.05 -0.05 0.06 0.05 -0.10 0.06 0.07 0.01 -0.06 0.14 -0.15 0.10 0.04 0.05 0.04 -0.03 -0.02 -0.11 0.04 -0.03 -0.07 -0.09 0.14 0.12 0.02 -0.02 0.04 -0.03 -0.09 0.06 -0.01 -0.02 -0.01 -0.00 0.06 -0.12 -0.03 -0.04 -0.03 0.01 0.10 -0.10 0.05 -0.15 0.04 -0.15 -0.08 0.10 0.07 -0.16 0.11 0.15 0.07 -0.09 0.22 -0.25 0.18 0.08 0.15 -0.17 0.04 -0.03 -0.12 -0.21 0.30 0.19 0.07 -0.03 0.02 -0.02 -0.17 -0.06 -0.04 0.13 -0.21 -0.10 -0.04 0.02 -0.03 0.05 -0.06 -0.03 0.06 0.04 0.03 -0.10 -0.01 0.10 -0.00 0.09 0.11 0.34 -0.03 -0.07 -0.12 -0.06 -0.04 -0.03 -0.06 -0.03 -0.01 0.00 -0.01 0.02 0.07 0.06 0.04 -0.04 -0.01 0.09 0.05 0.08 0.09 0.03 0.04 -0.02 0.05 0.02 -0.03 -0.03 -0.05 -0.14 -0.01 -0.06 -0.10 -0.02 0.01 -0.02 0.04 0.07 -0.17 0.05 0.02 0.02 0.11 -0.03 0.10 0.08 0.04 0.11 0.01 0.01 -0.01 0.13 0.02 -0.05 0.11 0.04 -0.08 -0.05 -0.05 -0.02 -0.05 -0.04 0.00 -0.05 -0.03 0.05 -0.06 -0.00 -0.06 -0.13 -0.08 0.10 -0.09 -0.05 0.08 -0.05 -0.06 -0.21 -0.02 -0.11 -0.17 0.07 0.10 -0.27 0.07 0.05 0.06 0.12 -0.11 0.26 0.14 0.10 0.25 0.13 0.03 -0.07 0.14 0.10 -0.09 -0.08 -0.09 0.00 -0.06 -0.09 0.03 -0.05 0.04 -0.10 0.15 0.12 0.03 -0.02 0.05 -0.07 -0.09 -0.06 -0.08 -0.06 0.04 -0.01 0.16 -0.02 -0.00 0.09 0.11 0.18 0.05 0.02 -0.11 -0.04 -0.04 -0.00 -0.05 -0.04 -0.01 0.09 0.03 -0.01 0.02 0.01 0.00 -0.03 0.10 0.01 0.00 0.06 0.06 0.12 0.01 -0.04 -0.02 -0.07 0.01 0.03 -0.10 -0.05 -0.06 0.03 -0.07 -0.00 0.03 -0.05 -0.04 -0.10 0.16 -0.06 -0.08 0.07 -0.02 -0.02 -0.15 -0.08 0.00 0.10 -0.01 0.00 0.01 -0.00 -0.05 0.05 -0.02 -0.04 0.12 -0.02 -0.06 -0.00 -0.04 -0.06 0.01 -0.00 0.05 -0.06 -0.04 0.04 -0.07 -0.12 0.11 -0.05 -0.11 0.11 0.10 0.06 -0.19 -0.09 -0.12 0.10 -0.15 -0.08 -0.14 0.28 -0.08 -0.12 0.13 -0.01 0.04 -0.34 -0.13 0.03 0.20 0.03 -0.06 0.08 -0.02 -0.06 0.18 -0.03 -0.13 0.05 -0.05 -0.16 0.06 -0.04 0.14 -0.14 0.12 0.05 0.02 -0.05 0.00 -0.04 0.00 -0.01 -0.06 0.18 0.03 -0.08 -0.11 0.14 -0.00 -0.02 -0.01 0.14 -0.08 -0.07 -0.01 -0.02 0.01 -0.04 0.01 0.02 -0.01 -0.08 -0.02 0.06 -0.02 0.02 -0.12 0.02 -0.17 0.09 0.02 0.04 -0.04 -0.04 0.02 -0.06 -0.03 -0.04 0.03 -0.04 0.08 -0.04 0.05 -0.06 0.03 -0.03 -0.03 0.05 -0.04 -0.09 0.21 0.07 0.08 -0.10 -0.02 -0.03 -0.01 0.13 0.05 -0.01 -0.01 -0.01 0.02 -0.01 -0.04 0.08 -0.01 -0.00 -0.01 -0.03 0.03 -0.02 -0.02 0.04 -0.00 0.01 0.01 -0.04 -0.01 -0.06 0.02 0.06 -0.30 0.25 0.09 -0.26 -0.10 -0.09 0.16 -0.03 0.11 -0.15 0.08 -0.08 -0.13 0.34 0.09 0.13 -0.17 -0.00 -0.01 -0.12 0.23 0.06 0.01 0.00 -0.05 0.11 -0.01 0.03 -0.09 -0.05 0.07 -0.06 -0.00 0.11 -0.04 -0.00 -0.15 0.07 0.04 -0.02 0.03 0.18 0.04 0.06 0.22 0.17 0.08 -0.03 0.01 0.01 0.07 0.02 0.03 0.06 0.02 0.13 0.05 -0.02 -0.07 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.09 -0.01 0.04 -0.10 -0.02 -0.22 -0.01 0.00 0.04 -0.04 -0.00 -0.05 -0.00 0.00 -0.11 -0.10 -0.00 -0.07 0.08 -0.07 0.02 0.04 0.01 0.01 -0.01 0.01 -0.01 -0.07 -0.01 -0.04 0.02 -0.11 -0.02 -0.23 -0.05 0.13 0.02 -0.04 0.05 -0.03 0.00 0.01 -0.24 0.00 0.00 -0.19 0.03 -0.17 -0.02 -0.02 -0.01 -0.02 -0.02 0.00 0.08 0.01 0.06 -0.02 0.00 -0.03 -0.04 -0.02 0.04 -0.04 -0.02 0.04 0.11 -0.10 0.03 0.03 0.05 0.03 -0.10 -0.00 -0.06 -0.01 -0.16 -0.08 -0.26 -0.06 0.28 -0.02 -0.02 0.10 -0.23 -0.00 0.02 -0.23 -0.01 -0.35 -0.03 -0.04 0.00 -0.03 -0.05 0.01 -0.02 0.02 -0.05 -0.05 0.17 0.07 0.29 0.19 -0.02 -0.10 -0.01 0.10 0.07 0.05 -0.07 -0.01 0.02 -0.06 -0.05 -0.02 -0.07 -0.01 0.02 0.09 0.00 0.03 -0.02 0.02 0.02 0.00 -0.07 -0.01 -0.05 0.10 0.07 0.20 0.03 -0.09 -0.00 0.03 0.08 0.05 0.09 0.03 0.11 -0.04 -0.15 -0.00 -0.07 0.01 -0.08 -0.04 -0.05 -0.06 -0.02 -0.04 0.05 -0.01 -0.16 -0.15 0.00 0.09 0.07 -0.12 -0.16 -0.04 -0.00 0.01 -0.02 0.02 -0.10 -0.04 -0.09 -0.12 -0.10 -0.06 -0.15 -0.01 -0.01 0.02 0.01 0.00 0.04 0.00 0.00 0.07 0.04 0.02 -0.03 0.03 0.09 -0.14 0.09 0.11 -0.12 -0.12 -0.10 0.01 -0.13 -0.05 -0.09 -0.14 -0.03 -0.14 -0.21 0.05 0.16 0.18 -0.13 -0.17 0.01 0.03 -0.00 -0.06 -0.07 -0.10 -0.16 -0.10 -0.23 0.03 -0.02 0.05 -0.02 0.02 0.11 -0.03 0.02 -0.09 0.06 -0.01 -0.02 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.00 0.01 0.05 -0.01 0.25 -0.21 0.03 -0.05 0.03 0.03 -0.01 0.03 -0.09 -0.00 0.11 -0.12 -0.00 -0.04 0.03 -0.03 0.05 -0.00 -0.02 -0.01 0.00 0.05 -0.19 0.08 -0.03 0.05 -0.00 0.08 -0.05 -0.04 0.00 0.02 0.01 -0.03 0.06 0.02 -0.04 0.07 0.02 -0.03 -0.12 0.12 0.01 0.05 -0.05 -0.09 0.04 -0.05 0.01 0.03 0.00 -0.07 0.07 0.01 -0.00 0.02 -0.01 0.01 0.04 -0.01 0.00 0.02 0.03 -0.04 -0.05 0.03 -0.01 0.10 -0.05 -0.00 -0.01 -0.00 -0.01 -0.08 0.03 0.12 -0.36 0.29 0.24 -0.25 -0.18 0.00 0.04 0.09 -0.04 0.13 0.07 0.03 0.05 -0.09 -0.11 0.02 -0.09 0.01 0.03 0.01 -0.06 0.09 0.06 -0.00 0.04 -0.03 0.00 0.01 0.07 -0.06 -0.06 0.03 0.01 0.34 -0.21 -0.01 -0.20 0.11 -0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.00 -0.01 0.07 -0.07 0.02 -0.00 0.01 0.01 -0.03 -0.01 -0.07 -0.02 -0.19 0.13 0.02 0.21 -0.15 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.02 -0.06 0.01 0.00 0.00 -0.00 0.01 -0.03 -0.02 0.01 0.01 0.02 -0.00 0.04 0.04 -0.01 0.04 0.04 -0.01 -0.02 0.02 0.02 0.01 -0.02 -0.04 0.01 -0.05 0.00 0.02 0.01 -0.02 0.04 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 0.18 -0.13 -0.02 -0.16 0.13 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.05 -0.13 0.10 0.07 -0.10 -0.08 0.02 0.07 0.11 0.01 0.08 0.11 0.04 0.01 -0.04 -0.06 -0.01 -0.09 -0.00 0.03 0.01 -0.01 0.06 0.05 -0.03 0.01 -0.03 -0.01 -0.03 0.02 0.02 0.47 -0.34 -0.04 -0.41 0.33 -0.00 -0.06 0.04 0.04 -0.08 -0.02 -0.05 -0.05 0.04 0.06 0.04 -0.04 -0.05 0.07 0.01 0.06 0.04 -0.06 -0.06 -0.02 -0.03 0.09 0.05 0.18 -0.00 0.01 -0.01 -0.01 0.11 -0.08 0.01 -0.02 -0.01 -0.01 0.03 -0.03 -0.04 -0.02 0.07 -0.05 0.07 -0.01 0.10 0.05 0.04 -0.05 -0.02 -0.05 -0.02 -0.09 -0.13 -0.02 -0.08 -0.10 -0.00 -0.17 0.11 -0.07 0.01 0.01 0.05 0.01 0.15 -0.00 -0.03 -0.03 0.00 -0.06 -0.01 -0.04 0.06 0.01 0.04 0.02 0.03 0.00 0.08 0.01 0.01 0.06 -0.06 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.02 -0.07 0.05 -0.10 0.09 -0.06 0.01 0.11 0.22 -0.06 -0.16 -0.29 -0.08 -0.14 -0.31 -0.12 0.00 0.05 0.09 0.07 0.28 0.02 -0.07 -0.02 -0.03 -0.10 -0.12 0.10 0.00 0.08 0.03 0.12 0.02 0.03 0.29 -0.22 0.00 0.06 -0.09 -0.04 -0.22 0.16 0.03 -0.06 -0.02 -0.01 -0.04 0.05 0.06 0.05 -0.02 0.16 -0.10 -0.04 0.00 -0.16 0.03 0.06 0.01 0.03 -0.01 0.12 0.11 -0.00 -0.06 0.04 0.02 -0.04 0.04 -0.02 0.03 -0.00 -0.03 -0.04 0.03 0.06 -0.04 -0.08 0.07 -0.08 0.03 -0.07 -0.02 0.10 -0.05 -0.02 -0.06 -0.06 0.01 -0.15 -0.07 0.05 -0.12 -0.01 0.16 -0.10 -0.07 0.00 0.02 -0.01 0.12 0.07 -0.03 -0.04 -0.02 -0.05 0.11 -0.03 -0.04 0.06 -0.01 -0.00 -0.01 0.06 -0.03 0.07 -0.03 -0.02 0.00 0.02 -0.00 -0.01 0.04 0.00 0.00 0.00 0.03 0.06 -0.04 0.16 -0.20 0.13 0.05 -0.22 -0.32 -0.10 -0.02 -0.26 -0.11 -0.03 -0.28 -0.13 -0.02 0.09 0.01 0.14 0.18 -0.01 -0.08 -0.01 -0.07 0.09 -0.08 0.05 -0.03 0.14 -0.01 0.11 -0.05 -0.04 -0.13 0.12 -0.01 -0.15 0.19 0.05 0.17 -0.12 0.06 -0.07 -0.00 -0.04 -0.02 0.03 0.05 0.03 -0.07 -0.10 0.13 -0.00 0.01 0.06 -0.02 -0.04 0.03 -0.03 0.00 -0.08 -0.03 0.01 -0.04 0.05 0.04 -0.03 0.04 -0.04 -0.00 -0.03 0.02 0.03 0.06 0.04 -0.10 -0.08 -0.06 0.13 0.01 0.07 -0.00 0.00 -0.05 -0.08 0.05 -0.03 -0.02 0.04 0.05 -0.08 0.05 -0.01 0.14 -0.10 -0.08 0.02 -0.07 0.00 -0.05 -0.01 -0.02 -0.08 -0.00 0.04 -0.09 0.02 -0.04 0.05 0.05 0.04 0.04 -0.10 -0.01 0.05 0.10 -0.00 0.02 0.03 0.01 -0.00 0.03 -0.00 0.01 0.01 0.04 0.06 -0.01 0.16 -0.31 0.19 0.12 -0.28 -0.42 0.01 -0.01 0.12 0.06 -0.05 0.11 -0.14 0.05 -0.19 0.03 0.01 -0.02 0.00 -0.12 0.01 0.08 -0.08 0.05 0.13 0.08 -0.22 0.01 0.07 0.19 -0.01 -0.10 0.12 0.01 -0.12 0.17 0.06 0.15 -0.08 0.09 -0.06 0.03 -0.04 0.02 0.01 0.05 0.02 -0.10 0.07 -0.13 -0.01 -0.10 0.08 -0.00 0.05 -0.03 0.00 0.01 0.08 -0.12 -0.01 0.03 -0.05 -0.02 0.03 -0.03 0.11 -0.00 -0.04 -0.01 0.02 0.14 0.01 0.02 0.05 0.03 -0.09 0.07 -0.07 0.05 0.03 -0.09 -0.12 0.08 0.14 0.02 0.02 -0.01 0.17 -0.02 -0.00 -0.11 0.09 -0.11 -0.02 -0.09 0.02 -0.02 -0.05 -0.03 -0.14 0.05 -0.05 0.12 -0.03 -0.05 0.02 0.10 0.04 0.03 -0.15 -0.01 0.03 0.12 -0.01 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.02 -0.03 -0.05 0.01 -0.02 0.10 -0.05 0.01 0.11 0.18 0.17 0.02 0.08 0.00 0.22 0.05 -0.18 0.04 -0.29 -0.04 -0.13 -0.03 0.01 -0.22 0.06 -0.12 0.14 0.04 0.15 0.10 -0.37 0.02 0.05 0.19 -0.02 0.08 -0.09 -0.01 0.11 -0.11 -0.03 -0.13 0.06 0.03 -0.03 -0.00 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.24 0.03 -0.11 0.09 -0.08 0.01 -0.05 -0.01 0.00 -0.05 -0.09 -0.00 0.01 0.01 0.02 -0.02 -0.01 0.00 -0.09 -0.01 0.01 0.03 0.01 0.02 -0.11 0.17 0.00 0.03 0.04 -0.02 0.07 -0.05 -0.00 -0.02 -0.04 0.03 -0.09 0.06 0.06 -0.02 -0.09 0.08 0.03 -0.00 -0.04 -0.04 0.02 -0.04 -0.06 0.03 -0.02 -0.03 -0.04 0.02 -0.00 -0.06 0.01 -0.03 0.03 0.02 -0.02 0.02 -0.04 -0.04 0.03 0.04 0.04 -0.01 -0.01 0.02 -0.02 -0.03 -0.00 0.01 0.00 -0.01 0.02 0.01 -0.26 0.39 -0.29 -0.25 0.34 0.38 -0.11 0.11 0.08 0.01 -0.08 0.15 -0.07 0.04 -0.10 -0.04 0.08 -0.07 -0.03 -0.05 0.02 0.08 -0.06 0.00 0.02 0.04 -0.09 -0.04 0.04 0.07 0.07 -0.01 0.00 0.02 -0.02 -0.06 -0.02 0.05 -0.00 -0.02 -0.06 -0.11 0.07 -0.11 0.12 -0.02 0.11 0.09 -0.02 -0.01 -0.02 -0.02 0.04 -0.02 -0.01 -0.01 -0.03 -0.03 -0.04 -0.13 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.06 0.05 0.05 0.19 -0.00 0.01 -0.00 0.02 0.02 0.08 0.02 0.03 0.04 -0.04 -0.05 -0.08 0.04 0.03 0.08 0.02 0.04 0.06 -0.00 -0.03 0.02 -0.07 -0.05 0.04 -0.01 -0.03 -0.05 -0.01 -0.03 -0.19 -0.01 0.00 -0.01 -0.02 0.10 -0.18 0.02 -0.07 0.18 0.00 0.07 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.03 -0.04 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.03 0.02 0.09 0.08 0.23 0.07 0.11 0.23 -0.15 -0.14 0.34 -0.02 -0.05 -0.05 0.01 -0.05 -0.25 0.01 0.03 0.08 0.09 -0.18 0.51 0.02 0.08 0.02 0.00 0.02 -0.01 0.00 0.03 -0.02 -0.00 -0.02 0.02 -0.03 -0.09 0.20 -0.09 0.22 -0.06 0.11 -0.12 -0.18 -0.04 0.01 -0.02 0.01 -0.05 -0.01 0.01 0.02 0.01 -0.02 -0.03 -0.06 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.05 -0.05 -0.12 0.05 0.05 0.10 0.01 0.01 0.00 0.05 0.04 0.08 -0.01 0.02 0.08 0.01 0.07 -0.27 -0.01 -0.00 0.02 0.04 0.02 0.08 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.00 0.03 -0.01 -0.00 -0.04 -0.01 -0.05 -0.07 0.00 -0.02 0.11 -0.00 -0.04 0.13 0.01 0.06 -0.17 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.03 0.15 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 0.01 0.04 0.08 0.23 0.10 0.09 0.28 -0.03 -0.08 0.18 0.07 0.08 0.19 -0.02 -0.08 0.17 0.00 -0.03 -0.03 0.00 -0.13 0.41 0.01 0.10 -0.33 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.04 0.03 -0.01 0.05 0.02 0.01 -0.01 -0.05 -0.01 0.03 0.01 -0.04 -0.02 0.03 0.01 0.01 -0.12 -0.01 -0.02 -0.01 -0.00 0.00 -0.02 -0.00 0.01 -0.01 0.05 0.10 0.20 0.05 -0.00 0.05 0.06 0.03 -0.05 0.03 0.02 -0.02 -0.02 -0.02 0.04 0.02 -0.01 -0.04 -0.01 0.02 0.08 -0.04 -0.09 -0.16 -0.00 -0.03 0.04 0.00 0.00 -0.01 -0.05 -0.06 -0.12 -0.01 -0.01 -0.03 0.07 0.05 0.21 -0.00 0.01 0.00 -0.01 -0.02 0.03 -0.02 0.02 -0.03 -0.01 -0.00 0.00 -0.02 0.00 0.01 -0.01 0.01 0.03 -0.01 -0.02 -0.00 0.10 0.06 -0.06 0.09 0.06 -0.03 -0.08 -0.10 -0.22 -0.12 -0.19 -0.44 -0.02 -0.02 0.04 -0.15 -0.19 -0.54 -0.02 -0.01 0.01 0.09 0.06 0.24 0.01 -0.04 0.10 -0.02 0.02 -0.04 -0.03 0.03 -0.03 -0.01 0.04 -0.01 -0.01 -0.04 0.00 0.02 0.01 -0.05 0.01 -0.04 0.02 -0.04 0.03 0.02 0.02 0.15 -0.05 -0.15 -0.16 0.09 0.15 0.17 -0.02 -0.01 0.01 0.01 -0.01 -0.03 -0.10 -0.08 0.02 -0.03 -0.03 0.06 -0.09 0.03 -0.04 -0.02 0.26 0.14 0.02 0.09 0.12 -0.06 -0.19 -0.08 0.08 0.03 -0.02 0.02 -0.08 -0.07 0.02 0.11 0.02 0.04 0.06 -0.02 0.14 0.00 0.01 0.03 0.03 -0.07 0.08 -0.01 -0.02 0.02 0.03 -0.14 -0.05 -0.01 0.00 0.01 -0.01 -0.01 -0.04 -0.03 -0.01 0.03 -0.01 -0.04 -0.04 -0.09 0.01 0.03 -0.00 0.02 -0.03 -0.10 -0.08 -0.08 0.31 0.12 0.07 0.37 0.18 -0.04 -0.02 -0.08 0.12 0.15 0.05 0.15 -0.02 0.02 -0.03 0.12 0.07 0.19 -0.02 0.01 0.01 -0.04 -0.15 -0.05 0.01 0.01 -0.11 -0.02 -0.00 0.03 -0.12 0.01 -0.13 -0.11 0.05 -0.08 -0.10 -0.12 -0.06 0.04 -0.08 -0.03 -0.02 0.04 0.11 -0.06 0.05 -0.07 -0.17 -0.15 0.10 0.03 0.18 -0.06 0.15 0.00 0.01 -0.01 -0.08 0.05 -0.00 -0.03 -0.05 -0.04 0.00 -0.01 -0.06 -0.01 -0.01 0.22 -0.13 -0.05 0.17 0.03 0.03 0.16 -0.17 -0.01 0.24 -0.08 -0.07 0.18 -0.05 0.01 -0.10 0.14 -0.05 -0.09 -0.10 0.10 0.03 0.03 0.06 0.07 0.10 0.02 -0.12 0.19 -0.01 -0.05 -0.03 0.00 -0.06 0.03 -0.04 -0.01 0.06 0.02 -0.11 -0.06 -0.04 -0.16 0.04 0.02 -0.01 -0.02 -0.02 -0.06 0.02 0.02 -0.02 0.06 0.02 -0.05 -0.04 -0.06 0.22 0.09 0.01 0.11 0.03 0.06 -0.10 0.17 -0.01 -0.10 -0.05 0.13 -0.00 0.10 0.00 -0.09 0.26 0.04 -0.14 0.13 0.01 0.14 0.01 -0.11 -0.04 -0.04 -0.08 -0.17 0.03 0.01 -0.08 -0.02 -0.05 -0.08 0.01 -0.02 -0.05 -0.05 -0.06 0.16 -0.23 -0.07 0.04 0.15 0.34 -0.24 0.20 -0.24 0.02 0.03 -0.01 0.01 -0.05 0.02 -0.05 -0.01 0.03 -0.01 0.03 0.00 -0.00 0.01 0.02 0.02 -0.00 0.01 0.00 -0.02 0.00 -0.06 0.04 -0.05 -0.08 -0.03 0.01 -0.05 0.02 -0.03 -0.09 0.03 -0.02 0.01 0.09 0.03 0.02 -0.05 -0.00 0.03 0.04 -0.01 -0.02 -0.00 -0.04 0.12 -0.12 -0.02 0.05 -0.04 0.02 0.04 0.11 0.05 0.01 -0.00 -0.02 0.06 -0.16 -0.02 -0.02 -0.03 -0.02 0.11 -0.23 -0.06 0.00 0.01 0.01 0.03 -0.01 -0.01 -0.13 0.18 0.04 0.02 0.02 0.02 -0.11 -0.04 -0.00 -0.09 -0.03 0.01 0.02 -0.03 -0.01 0.04 0.02 -0.00 0.30 -0.11 -0.06 0.05 -0.05 0.05 0.02 0.15 0.03 -0.06 -0.00 -0.03 -0.25 -0.02 -0.07 0.06 -0.31 -0.14 0.03 -0.00 0.03 0.03 -0.01 0.01 0.02 0.03 0.02 -0.10 -0.11 0.16 0.00 0.13 0.00 0.11 -0.05 -0.05 0.07 0.01 0.01 -0.03 0.05 0.03 -0.03 0.02 0.01 0.03 0.02 0.03 0.07 -0.04 -0.01 -0.04 -0.04 -0.03 0.03 0.03 0.01 -0.06 -0.04 0.02 0.05 0.03 0.10 -0.12 -0.02 -0.11 -0.00 -0.07 -0.11 -0.03 -0.09 0.36 0.02 -0.01 -0.04 0.01 0.02 0.02 0.04 0.07 0.02 -0.01 0.03 -0.07 0.00 0.01 0.04 0.04 0.06 -0.12 -0.02 -0.02 -0.02 -0.01 0.08 -0.35 0.01 -0.04 0.07 0.02 -0.02 -0.04 0.04 0.01 -0.00 -0.07 0.02 -0.01 -0.01 -0.02 0.08 -0.03 -0.02 -0.05 0.08 -0.00 0.14 0.09 -0.00 0.02 0.02 -0.07 -0.11 -0.02 0.02 -0.02 0.02 0.03 -0.06 -0.01 -0.00 0.04 0.05 0.18 -0.48 -0.04 -0.04 -0.10 -0.04 -0.08 0.18 0.02 -0.11 0.30 -0.03 -0.03 0.00 -0.08 -0.04 0.00 -0.07 0.02 -0.03 0.02 0.03 -0.04 -0.00 -0.03 -0.00 -0.02 -0.00 0.01 -0.01 -0.05 0.04 0.09 0.01 -0.06 -0.02 -0.08 -0.04 -0.03 -0.02 0.02 0.25 -0.10 -0.02 -0.09 -0.15 -0.13 -0.05 -0.06 -0.01 -0.09 0.09 0.03 0.12 0.07 0.21 -0.07 -0.06 -0.04 0.05 0.12 0.06 -0.14 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.05 -0.01 0.06 0.19 0.08 -0.04 -0.15 -0.03 0.00 0.01 -0.05 -0.05 0.04 0.04 0.02 0.02 0.03 0.04 -0.07 0.07 0.04 0.17 0.04 0.14 -0.02 0.01 0.09 0.08 0.05 -0.23 0.05 -0.02 0.00 0.01 -0.02 -0.06 -0.05 -0.15 0.21 0.16 0.19 0.09 0.04 0.20 -0.05 0.08 0.04 -0.02 -0.09 -0.01 0.01 -0.16 -0.01 -0.00 0.00 -0.10 0.04 -0.14 0.10 0.08 0.03 0.04 -0.02 0.17 0.02 0.09 -0.07 -0.09 -0.13 -0.03 0.04 -0.25 -0.05 0.04 -0.21 0.09 -0.08 -0.01 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.03 0.04 0.05 0.01 -0.04 -0.00 -0.05 -0.05 -0.02 -0.00 0.02 -0.29 -0.06 -0.04 -0.08 0.17 0.30 -0.04 -0.03 -0.01 -0.05 0.05 0.02 0.12 0.01 0.15 -0.05 -0.04 -0.06 0.03 0.06 0.03 -0.09 0.00 0.01 -0.02 0.01 0.03 -0.01 -0.02 -0.01 0.21 0.05 -0.07 -0.02 -0.10 -0.03 0.01 0.01 -0.03 -0.05 0.03 0.00 0.02 0.02 0.02 0.04 -0.02 -0.02 0.02 0.12 0.04 0.09 -0.00 0.01 0.07 -0.17 -0.29 0.23 0.04 0.02 0.01 0.01 0.01 -0.15 0.04 -0.04 0.15 0.01 0.16 0.15 -0.02 0.08 -0.04 0.03 0.02 -0.00 -0.05 -0.02 0.00 -0.11 -0.02 0.00 0.01 -0.07 0.01 -0.07 -0.03 0.04 0.02 0.01 -0.01 0.12 0.05 0.05 -0.07 0.01 0.18 -0.24 -0.19 0.13 -0.22 -0.16 0.06 -0.06 -0.23 -0.05 0.01 -0.17 -0.13 0.09 0.12 0.02 -0.19 0.03 0.01 -0.01 -0.00 -0.04 0.01 0.04 0.05 0.05 0.03 0.02 -0.01 -0.01 -0.01 0.05 0.00 0.05 0.01 -0.04 0.03 0.05 0.03 0.02 -0.03 -0.02 -0.02 -0.00 -0.14 0.03 -0.01 0.00 -0.03 -0.07 -0.09 -0.05 -0.11 0.03 -0.01 0.01 -0.04 0.01 -0.01 0.03 -0.07 -0.08 0.01 0.09 -0.25 -0.08 -0.03 0.03 0.04 -0.25 -0.01 -0.02 -0.02 -0.04 -0.02 0.26 0.06 -0.02 -0.06 0.33 0.11 0.09 0.10 0.04 -0.05 0.01 0.06 0.01 -0.03 0.01 0.16 0.10 0.04 0.05 -0.01 0.05 -0.04 -0.03 -0.13 -0.02 0.01 -0.12 0.00 -0.05 -0.08 -0.01 0.02 0.03 -0.03 -0.24 -0.11 -0.02 0.05 0.05 -0.15 -0.12 -0.16 0.01 -0.06 -0.07 0.05 0.34 0.09 -0.08 -0.19 -0.04 -0.02 0.07 0.03 0.04 0.08 0.03 0.05 -0.04 0.08 -0.02 0.00 -0.07 -0.06 0.05 0.06 0.02 -0.08 0.02 -0.05 0.02 0.01 0.08 -0.01 -0.01 -0.02 -0.08 -0.01 -0.19 0.16 0.02 0.02 -0.03 0.02 -0.01 -0.03 0.01 -0.16 -0.08 0.05 0.09 0.02 -0.02 -0.05 -0.04 0.10 0.06 0.00 -0.03 0.02 0.03 -0.05 0.12 -0.07 0.01 -0.18 -0.16 0.13 0.08 0.19 -0.11 0.01 0.05 -0.02 0.07 0.04 0.02 0.23 -0.17 -0.01 -0.03 -0.10 -0.02 0.08 0.13 -0.06 0.06 0.09 -0.03 -0.04 -0.08 -0.05 -0.10 0.06 0.03 0.02 0.02 -0.02 -0.01 0.02 -0.02 0.07 0.04 0.02 -0.01 0.02 -0.02 -0.07 0.09 -0.03 -0.14 -0.00 0.23 -0.34 0.06 0.06 0.18 -0.02 -0.10 -0.03 0.04 0.05 0.26 -0.12 -0.08 -0.09 -0.01 0.00 -0.28 0.13 -0.00 0.10 -0.08 -0.03 -0.11 0.03 0.12 0.00 -0.02 0.01 -0.02 -0.03 0.01 -0.02 0.06 -0.04 -0.00 0.02 -0.08 -0.05 0.03 0.05 0.00 -0.06 0.02 -0.02 0.21 -0.04 -0.09 -0.10 0.06 -0.05 -0.12 -0.03 0.00 -0.09 0.05 0.02 -0.06 0.02 -0.03 -0.04 0.03 0.13 -0.13 0.01 0.07 -0.02 0.01 -0.04 -0.05 0.16 -0.03 0.16 -0.07 -0.07 -0.09 0.04 0.10 -0.04 -0.03 0.34 0.04 -0.11 -0.21 -0.06 0.08 0.04 0.07 -0.02 0.07 0.05 0.01 0.03 0.05 -0.03 -0.02 -0.06 -0.03 -0.11 0.19 -0.04 0.05 0.04 0.06 -0.03 -0.07 -0.01 -0.08 0.04 -0.00 0.04 0.01 -0.05 -0.01 0.04 -0.03 0.06 0.03 0.01 -0.03 0.03 -0.05 -0.03 0.09 0.03 -0.09 -0.02 0.24 0.34 0.01 -0.15 -0.20 -0.10 0.07 -0.00 0.06 -0.02 -0.13 -0.26 0.10 -0.08 0.02 0.03 0.02 0.17 -0.10 0.06 -0.08 -0.00 -0.08 0.05 -0.05 0.02 -0.04 -0.01 -0.03 -0.05 -0.01 -0.04 0.09 -0.09 -0.01 0.01 -0.07 -0.04 0.04 0.05 0.01 -0.06 0.01 0.06 -0.02 0.03 -0.08 -0.01 -0.10 -0.05 0.08 0.06 0.09 0.03 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.03 0.00 -0.22 -0.03 -0.09 -0.11 -0.06 0.00 0.05 -0.08 -0.05 -0.09 0.10 0.07 0.33 0.05 -0.03 0.06 0.02 0.04 0.06 0.04 0.00 -0.11 -0.00 -0.00 -0.01 0.05 0.05 -0.00 -0.09 -0.05 -0.09 0.00 -0.01 -0.02 0.02 -0.03 0.11 0.04 0.02 0.02 -0.03 -0.06 0.02 -0.05 0.01 -0.02 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.05 0.03 0.01 0.00 0.00 0.01 -0.08 -0.14 0.18 0.03 -0.04 -0.08 0.19 0.11 0.51 0.01 0.11 -0.06 0.04 0.09 -0.14 -0.03 0.04 0.04 -0.02 0.10 -0.21 0.06 0.06 0.34 0.00 -0.02 -0.11 -0.05 0.03 -0.15 0.02 -0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.02 0.03 0.03 -0.05 -0.01 -0.02 0.01 -0.02 -0.00 0.01 0.03 -0.03 -0.00 -0.00 0.04 0.03 -0.07 0.02 -0.03 0.04 0.02 -0.02 0.02 -0.02 0.00 -0.02 -0.01 0.01 0.01 0.07 0.03 0.01 -0.00 0.09 -0.02 -0.00 0.07 -0.05 -0.02 0.01 -0.02 -0.06 -0.12 0.02 -0.03 0.05 -0.04 -0.01 -0.01 0.06 0.04 -0.00 0.02 0.02 0.00 0.02 0.04 -0.08 -0.02 0.00 0.04 0.01 0.00 -0.08 0.00 -0.05 -0.00 -0.00 -0.05 0.21 -0.01 -0.08 0.13 -0.02 0.04 -0.08 0.03 0.00 -0.02 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.01 -0.06 0.13 0.05 -0.03 -0.03 -0.04 -0.10 -0.13 0.02 0.06 -0.06 0.01 0.15 -0.42 -0.01 0.02 -0.04 -0.00 0.12 -0.39 -0.06 -0.09 -0.08 0.04 -0.00 -0.11 0.01 0.20 -0.57 0.02 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 0.02 -0.03 -0.00 0.01 -0.05 -0.03 0.03 0.04 0.01 -0.04 0.01 0.06 -0.04 0.00 -0.03 0.04 0.03 -0.11 0.04 -0.02 0.10 0.01 -0.03 0.02 -0.03 0.01 -0.02 -0.02 0.02 0.04 0.09 -0.00 0.00 -0.01 0.09 -0.05 -0.01 0.10 -0.07 -0.04 -0.02 -0.03 -0.05 -0.08 0.04 0.04 -0.14 -0.02 0.02 -0.02 0.08 0.03 -0.01 0.02 0.02 0.00 0.03 0.02 0.07 -0.07 0.02 0.05 0.01 -0.03 0.04 -0.00 -0.10 0.02 0.02 0.03 -0.04 -0.01 -0.03 -0.13 -0.04 -0.02 0.04 0.04 0.00 -0.03 0.00 0.01 -0.02 0.04 0.02 0.01 -0.02 0.01 -0.02 -0.04 -0.12 0.22 0.06 -0.05 -0.07 0.02 -0.13 -0.11 0.01 0.11 -0.07 -0.01 -0.07 0.39 -0.06 0.05 -0.04 -0.03 -0.14 0.52 -0.03 -0.13 -0.05 -0.01 -0.13 0.18 -0.05 -0.12 0.39 0.03 -0.02 -0.02 -0.01 -0.03 -0.03 -0.03 0.05 -0.04 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.03 -0.04 -0.12 0.02 0.03 0.08 -0.03 -0.01 -0.03 0.08 0.08 0.21 0.02 -0.04 0.01 -0.02 -0.02 0.03 -0.07 -0.10 -0.29 -0.04 -0.02 -0.07 0.00 0.02 0.01 0.11 0.11 0.38 -0.07 -0.09 -0.25 -0.01 -0.00 0.02 0.04 0.05 0.10 -0.02 -0.04 -0.08 0.02 -0.01 0.03 -0.00 -0.01 0.01 -0.05 -0.04 -0.11 0.00 0.02 0.02 0.04 0.03 0.14 0.01 0.00 -0.04 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.02 0.01 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.03 0.02 -0.02 0.06 0.05 0.00 -0.04 0.14 0.17 0.44 -0.11 -0.13 -0.36 0.00 0.01 -0.03 -0.05 -0.04 -0.13 0.00 0.04 -0.03 0.01 -0.04 -0.04 -0.02 0.02 -0.03 0.00 -0.03 0.02 0.02 0.08 -0.08 -0.00 0.09 -0.08 -0.01 0.11 -0.10 -0.01 0.00 -0.03 -0.02 0.03 0.03 0.02 -0.03 0.01 -0.02 -0.04 -0.07 -0.00 -0.01 -0.04 -0.05 -0.04 -0.10 -0.02 -0.05 -0.13 0.01 -0.11 0.06 -0.02 -0.09 0.08 0.05 0.08 0.16 -0.08 -0.04 -0.18 0.01 -0.01 0.01 0.08 0.06 0.27 0.03 0.07 0.15 -0.01 -0.00 0.04 -0.03 -0.01 -0.06 0.03 0.01 0.03 0.01 -0.06 0.06 -0.00 0.02 0.02 -0.01 0.03 0.06 0.02 0.01 0.02 -0.01 -0.05 -0.06 0.00 0.01 -0.05 -0.00 -0.03 0.00 -0.00 -0.02 0.01 0.02 0.07 -0.06 -0.00 0.07 -0.04 0.02 0.01 0.00 -0.00 0.08 -0.07 0.02 0.00 0.01 0.05 0.01 0.01 -0.07 -0.10 -0.22 0.07 0.09 0.18 0.02 0.04 -0.06 0.01 0.07 0.06 0.01 0.08 -0.15 0.03 -0.01 0.05 -0.03 0.01 -0.13 0.00 -0.01 -0.03 0.02 0.30 -0.23 0.02 0.29 -0.22 0.02 0.38 -0.29 0.00 0.01 -0.05 -0.02 0.04 0.04 0.03 -0.05 0.02 -0.01 -0.02 -0.04 0.02 0.00 -0.01 -0.04 -0.03 -0.05 -0.01 -0.02 -0.03 0.04 0.10 -0.09 -0.01 0.13 -0.06 0.01 0.01 0.05 -0.06 -0.00 -0.07 0.01 0.03 0.01 0.02 0.04 0.16 0.00 0.04 0.03 -0.01 0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.04 0.12 -0.06 -0.01 0.03 0.01 0.01 0.01 0.02 0.03 -0.00 0.01 -0.00 -0.01 -0.02 -0.01 0.00 -0.02 0.00 -0.06 -0.02 -0.01 -0.03 -0.00 0.03 -0.10 0.04 -0.02 -0.07 0.07 0.03 0.02 0.01 -0.04 -0.11 0.05 0.05 0.02 0.05 0.00 -0.03 -0.06 -0.03 -0.04 -0.13 0.00 -0.00 0.04 0.01 0.04 -0.01 -0.01 -0.01 -0.02 0.02 0.04 -0.04 0.01 -0.02 -0.04 -0.02 -0.05 -0.06 0.00 0.00 -0.01 -0.01 -0.41 0.26 -0.05 -0.38 0.27 -0.07 -0.47 0.32 -0.03 -0.07 0.19 0.07 -0.13 -0.14 -0.12 0.16 -0.07 0.02 0.03 -0.06 -0.12 0.01 0.01 -0.12 -0.01 -0.07 0.02 0.03 -0.06 0.04 0.02 -0.02 -0.02 0.02 -0.02 0.02 0.07 0.00 0.11 -0.19 -0.11 -0.12 -0.04 0.16 0.05 0.06 0.11 0.13 -0.15 0.10 0.13 -0.08 -0.04 -0.01 -0.03 0.00 0.06 0.11 -0.05 0.02 0.08 -0.04 0.12 -0.09 -0.01 0.02 -0.04 0.03 -0.12 -0.00 0.00 -0.02 0.03 -0.02 0.10 0.02 -0.00 -0.04 0.25 0.06 0.01 0.11 0.04 0.04 -0.02 -0.01 0.00 -0.02 -0.00 -0.08 -0.05 -0.02 -0.02 -0.02 0.01 -0.11 -0.09 0.21 -0.05 -0.08 0.04 -0.01 -0.10 -0.09 0.05 0.15 -0.04 0.06 -0.10 0.02 -0.01 -0.07 -0.01 -0.12 -0.02 0.04 -0.18 0.03 -0.00 0.07 0.23 0.11 -0.09 -0.06 0.04 0.03 -0.22 0.13 -0.02 -0.22 0.12 -0.06 -0.16 0.13 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 -0.03 0.00 0.02 0.04 0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 0.04 0.09 0.00 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.02 -0.05 0.00 0.00 -0.00 -0.02 -0.03 -0.07 -0.02 -0.02 -0.05 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.06 -0.00 0.00 -0.00 -0.01 -0.01 -0.04 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 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.12 0.17 0.45 0.07 0.08 0.23 0.00 -0.00 0.01 0.13 0.16 0.43 -0.00 -0.01 0.03 0.16 0.24 0.58 -0.00 -0.01 0.03 -0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.02 0.02 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.01 0.05 -0.01 -0.02 -0.03 0.04 -0.01 -0.01 0.03 0.02 -0.07 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.02 -0.01 -0.06 -0.10 0.00 0.04 0.05 -0.10 -0.12 0.02 0.05 0.16 -0.11 0.03 -0.03 -0.00 0.05 0.02 -0.04 0.02 -0.04 -0.00 0.02 0.01 -0.02 0.03 -0.02 0.02 -0.03 0.09 -0.04 -0.00 0.03 0.07 -0.07 -0.01 0.08 -0.02 -0.02 -0.05 0.11 -0.01 0.03 -0.04 0.01 -0.00 -0.09 0.01 -0.02 -0.00 -0.01 0.01 0.03 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.06 -0.04 -0.00 0.08 0.02 -0.18 -0.02 -0.01 -0.03 -0.02 -0.08 0.01 0.02 0.03 -0.06 0.05 -0.12 -0.02 0.01 -0.08 0.42 -0.09 0.05 -0.08 -0.11 -0.18 0.61 -0.01 -0.14 0.31 0.01 0.09 -0.08 -0.01 0.10 -0.06 0.00 0.04 -0.06 0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.03 0.01 0.00 0.02 -0.02 -0.00 0.03 -0.04 -0.02 0.04 0.00 -0.01 -0.05 0.01 0.02 0.02 -0.04 -0.04 0.01 -0.02 0.00 0.01 0.04 -0.05 0.01 -0.04 0.08 0.08 0.00 -0.00 -0.09 0.08 0.01 0.00 -0.04 0.12 -0.03 0.03 -0.00 0.03 0.01 -0.02 -0.01 0.02 -0.03 0.01 -0.01 -0.01 -0.06 0.04 -0.00 -0.01 -0.00 -0.09 0.01 -0.05 0.01 0.01 -0.02 0.08 0.00 0.01 -0.05 0.00 0.04 -0.09 -0.03 0.03 0.01 0.02 -0.01 -0.04 -0.00 0.00 0.00 0.02 0.02 0.01 -0.00 0.08 -0.04 -0.05 0.01 0.20 -0.01 0.01 0.01 0.02 0.06 -0.01 0.00 0.07 -0.28 -0.03 0.10 -0.01 -0.02 -0.11 0.26 0.06 -0.04 0.05 0.01 -0.21 0.63 -0.02 -0.12 0.42 -0.02 -0.07 0.09 0.02 -0.09 0.06 0.01 -0.04 0.06 -0.01 -0.02 0.04 0.00 -0.03 -0.03 -0.04 0.03 -0.02 -0.02 -0.01 0.02 0.05 -0.03 -0.01 -0.03 0.01 0.06 0.02 -0.02 -0.01 0.25 -0.05 -0.07 -0.09 0.17 0.20 -0.00 -0.03 0.01 0.01 0.08 -0.03 -0.16 -0.04 -0.21 0.05 -0.04 -0.05 -0.12 0.13 0.01 0.05 -0.04 0.05 0.01 0.01 -0.03 0.00 -0.01 0.02 0.03 -0.02 0.05 0.07 -0.01 0.02 -0.02 0.01 0.00 -0.04 -0.06 -0.04 0.01 -0.03 0.03 0.06 0.02 0.02 0.00 -0.01 -0.02 -0.03 0.06 -0.02 0.14 -0.08 -0.04 -0.11 0.08 0.16 0.01 0.00 -0.00 -0.08 -0.07 -0.07 -0.24 -0.18 -0.15 -0.20 -0.10 -0.25 0.05 0.05 0.09 -0.04 -0.04 -0.09 0.04 0.05 -0.18 -0.02 0.00 -0.02 -0.05 -0.07 0.01 0.01 -0.10 -0.15 0.13 -0.09 0.21 -0.05 -0.02 0.18 0.08 0.10 -0.21 -0.12 0.24 -0.06 -0.07 0.04 -0.15 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.01 -0.03 -0.02 0.01 0.00 0.01 -0.01 -0.02 0.01 0.02 0.05 -0.00 0.00 -0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.03 -0.04 -0.11 0.01 0.02 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.02 0.03 0.07 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.00 0.05 0.03 0.02 -0.00 0.17 0.24 0.62 -0.11 -0.15 -0.35 0.00 -0.00 0.01 0.03 0.03 0.10 -0.00 -0.00 -0.00 -0.15 -0.20 -0.51 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.02 0.04 0.00 -0.03 -0.03 -0.05 0.03 -0.02 0.02 -0.07 0.01 0.07 -0.00 -0.02 -0.10 0.08 -0.00 -0.05 -0.02 0.03 -0.07 0.03 0.01 0.02 -0.04 -0.08 -0.02 0.00 0.00 -0.05 0.07 -0.01 0.03 0.18 0.02 -0.03 -0.04 0.03 -0.08 0.11 -0.02 0.05 -0.02 0.01 0.07 -0.01 0.00 -0.09 -0.08 0.05 0.00 -0.00 0.02 0.11 -0.00 0.02 0.08 -0.04 0.00 -0.04 -0.08 -0.02 0.00 0.01 -0.02 0.10 0.04 0.01 0.00 -0.04 -0.02 -0.05 0.06 0.01 -0.02 -0.02 0.02 0.04 -0.07 -0.03 0.03 0.00 -0.00 0.01 -0.00 0.04 0.20 -0.15 0.44 0.27 -0.01 -0.46 0.04 -0.07 -0.14 -0.03 -0.11 0.14 0.09 0.03 -0.09 0.04 -0.12 0.00 -0.06 -0.05 -0.04 0.09 0.05 0.07 0.18 -0.06 0.03 -0.07 0.01 0.06 0.03 0.17 -0.10 0.06 0.08 -0.17 0.01 0.11 -0.04 0.02 0.02 -0.04 0.00 0.03 0.03 0.05 -0.03 0.02 -0.04 0.02 0.01 -0.02 -0.02 0.01 -0.05 0.04 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.01 -0.00 0.02 -0.03 -0.00 -0.01 0.01 0.15 -0.01 -0.02 -0.14 0.08 0.08 0.20 -0.04 -0.07 0.00 -0.02 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.04 -0.02 -0.13 -0.03 0.01 0.03 -0.03 0.01 0.03 0.06 0.05 -0.00 0.03 -0.02 -0.12 -0.04 -0.01 -0.00 0.06 0.01 0.05 -0.04 -0.04 0.03 -0.07 0.02 0.02 -0.07 0.01 -0.05 -0.00 -0.00 -0.02 -0.03 0.04 0.00 -0.19 0.43 -0.02 -0.14 -0.33 -0.01 -0.02 -0.03 -0.03 0.02 0.01 -0.15 0.03 -0.21 0.00 -0.07 0.00 0.07 0.08 -0.12 -0.02 0.04 0.01 -0.19 0.05 0.07 0.06 -0.06 0.16 0.07 0.26 -0.21 0.04 0.19 -0.22 -0.01 0.24 -0.13 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.00 -0.01 -0.00 -0.02 -0.00 0.00 0.02 0.01 0.01 0.00 -0.02 0.02 0.00 -0.00 -0.02 0.07 -0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.04 -0.02 0.01 0.05 -0.15 -0.02 0.01 -0.00 -0.00 0.00 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.06 -0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.04 0.03 0.00 -0.04 0.02 0.01 -0.01 0.01 -0.00 -0.04 0.03 0.03 0.02 0.02 -0.05 -0.04 -0.00 -0.01 0.00 -0.01 0.01 0.02 -0.01 -0.03 -0.26 0.85 -0.01 0.03 -0.01 -0.01 -0.03 0.08 0.01 -0.01 0.01 0.02 0.02 -0.08 -0.01 0.01 -0.05 0.01 0.19 -0.14 0.02 0.13 -0.12 0.01 0.18 -0.13 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.04 0.06 -0.00 -0.01 -0.01 0.01 0.01 -0.03 0.02 -0.01 -0.02 0.03 -0.01 0.02 -0.01 0.03 0.00 -0.01 -0.03 0.02 -0.02 0.05 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.03 -0.02 0.02 -0.01 -0.07 0.05 -0.02 0.01 -0.08 0.04 -0.03 0.00 0.00 -0.01 0.06 0.00 0.01 -0.00 -0.02 -0.02 0.05 -0.00 0.00 0.02 0.01 0.02 -0.07 0.01 0.07 -0.05 0.00 0.06 -0.04 -0.01 -0.01 0.01 0.00 0.07 -0.05 -0.06 -0.08 0.05 0.10 0.04 -0.08 0.02 -0.01 -0.01 -0.03 -0.03 0.02 -0.05 -0.13 0.39 0.02 -0.06 0.02 0.02 0.11 -0.34 0.01 0.01 -0.00 -0.02 0.03 -0.06 -0.01 -0.12 0.39 -0.01 -0.33 0.24 -0.02 -0.23 0.19 -0.03 -0.32 0.24 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 0.02 -0.04 0.00 0.00 0.01 -0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.00 0.02 0.03 -0.02 0.00 -0.06 0.02 0.01 0.02 -0.02 -0.00 -0.00 0.02 -0.06 -0.01 0.00 0.00 0.02 0.01 -0.01 0.01 0.04 -0.03 0.02 -0.00 0.02 -0.02 0.02 -0.00 -0.01 -0.04 0.10 -0.00 -0.01 0.00 0.02 0.00 0.03 0.00 -0.02 0.01 -0.00 0.04 -0.10 -0.01 -0.03 0.03 -0.00 -0.03 0.02 0.01 0.00 0.01 -0.00 -0.04 0.03 0.03 0.07 -0.09 -0.05 -0.01 0.09 -0.01 0.00 0.01 0.02 0.01 -0.01 0.03 0.03 -0.08 -0.01 0.04 -0.01 0.01 0.18 -0.58 -0.01 -0.01 -0.00 0.03 0.01 -0.09 -0.04 -0.19 0.62 0.00 0.17 -0.12 0.01 0.11 -0.08 0.02 0.17 -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 0.01 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 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.05 -0.03 -0.04 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 0.08 0.00 0.00 0.00 0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.07 0.10 0.26 0.21 0.26 0.67 -0.00 -0.00 0.01 -0.13 -0.18 -0.45 0.00 0.00 -0.01 -0.07 -0.09 -0.23 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.05 -0.04 -0.00 -0.04 0.03 -0.00 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.01 -0.01 0.03 -0.01 -0.09 0.07 0.01 0.08 -0.06 0.00 -0.00 -0.00 -0.00 0.04 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.02 -0.02 -0.07 -0.00 -0.02 0.05 0.01 0.01 0.03 0.01 0.08 -0.24 0.00 0.01 0.03 -0.01 -0.11 0.34 0.00 0.07 -0.20 0.03 0.51 -0.37 -0.03 -0.40 0.33 -0.02 -0.18 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 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.01 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.11 -0.01 -0.01 0.06 0.00 0.05 -0.04 -0.01 -0.04 0.03 0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 -0.04 0.09 0.00 -0.00 0.00 0.02 0.14 -0.44 -0.01 -0.01 -0.02 -0.02 -0.19 0.59 0.01 0.11 -0.34 -0.02 -0.28 0.21 0.02 0.22 -0.17 0.02 0.13 -0.10 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.04 -0.02 -0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 -0.10 0.00 0.00 -0.00 0.02 0.03 0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.07 -0.11 -0.28 0.11 0.14 0.37 -0.00 -0.00 -0.00 0.18 0.24 0.60 0.00 -0.00 0.01 -0.14 -0.18 -0.46 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.02 0.06 -0.02 -0.03 0.02 0.00 -0.00 0.02 -0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 0.01 0.00 -0.00 0.02 -0.06 0.01 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.04 0.01 -0.02 -0.04 -0.03 0.03 0.01 -0.01 -0.00 -0.01 -0.03 -0.01 0.05 -0.02 0.00 0.03 0.02 -0.00 -0.01 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.02 -0.01 -0.01 0.09 -0.04 -0.00 0.00 0.00 -0.00 -0.13 0.09 -0.14 -0.02 -0.13 0.07 0.08 0.16 0.05 0.01 0.01 -0.05 -0.03 0.01 -0.02 -0.03 -0.01 0.04 -0.05 -0.04 0.02 0.01 0.05 0.00 -0.03 0.04 -0.01 0.01 -0.03 -0.02 0.01 0.02 -0.01 -0.08 0.06 -0.05 -0.38 0.36 0.06 0.59 -0.44 0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 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 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.02 0.36 0.11 0.01 -0.01 0.00 -0.32 -0.19 -0.06 -0.00 0.01 -0.00 -0.04 -0.03 -0.01 0.01 0.06 0.01 0.31 -0.18 -0.04 0.00 0.01 -0.01 -0.00 0.03 -0.02 -0.03 -0.03 -0.01 -0.00 -0.04 0.03 -0.02 -0.01 -0.01 0.02 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 0.07 0.36 0.16 0.00 -0.02 -0.01 -0.29 -0.23 -0.18 -0.00 0.01 -0.01 0.03 0.02 0.10 0.31 -0.19 -0.09 0.00 -0.04 0.03 -0.01 -0.14 0.13 0.02 0.18 -0.13 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.04 -0.01 -0.01 0.01 -0.00 -0.01 -0.09 0.05 0.16 -0.13 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.01 0.03 -0.13 0.05 -0.02 -0.01 0.01 -0.01 0.14 -0.06 -0.03 0.02 -0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.01 -0.13 -0.06 0.06 0.06 0.07 -0.05 -0.02 -0.07 0.07 0.01 -0.02 -0.00 -0.10 0.03 0.02 0.02 0.01 0.01 0.01 0.17 -0.07 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.00 0.01 0.04 -0.03 0.04 0.06 -0.08 0.02 0.01 -0.00 -0.03 -0.07 0.05 0.24 0.00 0.22 0.02 -0.04 -0.34 -0.16 -0.03 0.07 0.07 0.07 -0.03 -0.00 -0.02 -0.00 -0.13 -0.01 0.04 0.02 0.02 -0.01 0.04 0.17 -0.10 -0.00 -0.01 -0.01 -0.03 -0.01 0.00 0.00 -0.19 0.14 -0.01 -0.41 0.26 -0.00 0.33 -0.23 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 0.01 -0.00 -0.15 0.10 0.01 0.23 -0.14 -0.01 -0.08 0.02 0.03 0.03 -0.03 -0.04 -0.03 0.01 0.00 0.01 -0.02 0.00 0.11 -0.10 -0.03 0.03 -0.02 -0.00 -0.06 0.04 0.00 0.01 -0.01 -0.00 -0.10 -0.02 0.04 -0.08 0.00 0.02 0.06 0.07 -0.05 -0.00 -0.00 -0.00 0.10 -0.07 0.00 0.01 0.01 -0.00 -0.02 0.13 -0.04 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.05 -0.00 -0.10 0.02 0.10 -0.00 0.00 -0.00 0.04 0.02 -0.02 -0.29 0.01 -0.37 0.18 0.20 0.34 -0.18 0.11 0.03 -0.22 0.24 -0.01 -0.03 -0.01 0.01 0.06 -0.14 0.02 0.02 -0.01 0.01 -0.06 0.13 -0.03 -0.03 0.02 -0.01 -0.02 -0.02 -0.01 0.10 0.12 -0.09 -0.05 0.31 0.01 0.06 -0.13 0.05 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.03 0.07 -0.04 0.09 -0.03 -0.01 0.17 -0.06 -0.07 -0.10 0.11 0.13 0.01 0.05 -0.02 -0.02 -0.01 0.01 0.01 -0.05 0.06 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.08 -0.03 0.03 -0.08 -0.04 0.04 -0.05 0.00 -0.07 0.00 0.00 0.00 0.07 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.06 -0.02 0.02 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.19 0.12 0.16 0.19 -0.13 -0.13 0.02 0.01 -0.00 -0.04 -0.02 -0.04 -0.01 0.05 -0.05 0.05 0.05 0.17 -0.09 0.02 0.05 -0.15 0.08 0.02 0.00 0.00 0.01 0.08 -0.01 -0.04 -0.01 0.00 -0.01 0.09 0.05 -0.05 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.56 0.12 0.01 0.12 -0.26 -0.45 -0.04 -0.04 -0.04 -0.02 -0.02 0.03 -0.01 -0.03 -0.02 -0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.12 0.08 -0.08 -0.02 0.01 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.06 0.10 -0.06 -0.03 0.02 0.00 -0.10 -0.06 0.07 0.02 -0.00 -0.00 0.02 -0.02 -0.00 -0.06 0.04 0.01 -0.07 -0.10 0.06 -0.01 -0.08 0.04 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.09 -0.01 0.03 -0.03 0.02 0.00 0.07 0.14 -0.08 0.06 0.05 0.03 -0.01 -0.09 -0.03 0.04 -0.00 0.00 0.03 -0.05 -0.05 -0.05 0.02 0.03 0.06 0.09 -0.02 0.02 0.02 0.02 -0.13 -0.06 0.04 -0.07 -0.05 0.07 0.13 -0.39 0.12 0.14 -0.38 0.10 -0.07 -0.01 0.00 -0.17 -0.15 0.11 -0.07 0.08 0.03 0.49 0.13 -0.19 -0.08 -0.09 -0.03 0.08 0.05 0.02 0.11 0.00 -0.05 -0.03 0.10 0.08 0.01 0.02 0.05 -0.03 -0.03 0.04 -0.01 -0.04 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.01 0.01 0.09 -0.03 -0.02 0.07 0.02 -0.03 -0.00 0.01 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 -0.03 -0.01 0.01 -0.07 0.02 0.02 0.01 0.01 -0.01 0.03 -0.03 0.00 -0.06 0.03 0.00 -0.05 0.04 -0.00 -0.11 -0.00 0.03 -0.02 -0.02 0.03 -0.02 -0.00 -0.00 0.14 0.01 -0.04 -0.02 0.03 0.01 -0.05 -0.09 0.05 0.08 0.06 0.03 -0.02 -0.09 -0.03 0.05 -0.01 -0.00 0.04 -0.02 -0.04 -0.02 0.02 0.00 0.07 0.12 -0.03 -0.01 0.01 0.02 0.11 0.01 0.14 -0.12 -0.13 -0.15 -0.24 0.31 -0.06 -0.32 0.38 -0.04 -0.14 0.00 -0.00 0.30 0.29 -0.20 -0.07 0.11 0.03 -0.18 -0.09 0.09 -0.16 -0.09 -0.04 0.08 0.01 0.02 0.11 -0.05 0.00 -0.01 -0.00 0.09 -0.02 0.03 0.02 -0.04 -0.06 0.07 -0.01 -0.06 -0.03 0.02 -0.04 0.02 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.14 -0.01 0.06 -0.06 -0.02 0.03 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.06 -0.04 0.03 0.05 -0.01 -0.01 0.10 0.01 -0.05 0.03 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.03 -0.00 0.09 0.03 -0.04 0.11 0.05 -0.05 0.03 0.01 -0.01 -0.07 -0.01 -0.02 -0.07 -0.01 0.02 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.06 0.08 0.06 -0.05 -0.08 -0.03 0.11 -0.05 -0.01 -0.04 0.04 0.05 0.03 -0.02 -0.01 0.04 0.26 -0.12 -0.01 -0.02 -0.03 -0.06 -0.00 -0.13 0.14 0.13 0.08 0.14 -0.03 -0.03 0.21 -0.13 -0.02 -0.41 -0.02 0.01 -0.17 -0.19 0.13 -0.12 0.23 0.09 -0.19 0.00 0.06 -0.44 -0.08 -0.05 0.16 0.02 0.03 -0.11 0.04 0.02 0.01 -0.03 -0.09 0.01 -0.03 -0.04 0.05 0.06 -0.15 -0.00 -0.11 -0.15 -0.06 0.05 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.05 -0.03 0.01 -0.01 -0.00 0.00 -0.03 0.05 0.01 -0.01 -0.00 0.00 0.09 0.13 -0.06 -0.04 -0.10 -0.03 0.10 -0.03 0.02 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.03 0.67 -0.00 -0.00 -0.01 -0.02 -0.01 -0.03 0.03 0.03 0.02 0.02 0.01 -0.01 0.04 -0.01 -0.00 -0.35 0.02 -0.13 -0.03 -0.05 0.03 -0.15 0.24 0.09 -0.07 -0.00 0.02 -0.33 -0.11 -0.04 0.15 0.07 -0.08 -0.02 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.03 -0.01 0.02 -0.02 0.02 0.01 -0.08 0.05 -0.02 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.03 -0.01 -0.01 -0.00 0.01 -0.00 -0.05 -0.05 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.08 0.09 0.03 -0.01 -0.00 0.00 0.12 -0.02 -0.00 0.00 -0.00 0.00 0.09 0.04 0.01 -0.02 0.07 0.02 -0.04 -0.07 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.22 -0.11 -0.01 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.03 0.00 -0.36 0.12 -0.02 -0.03 -0.03 0.02 0.31 -0.30 -0.10 0.01 -0.01 -0.00 -0.28 0.08 0.01 -0.32 -0.55 -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 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.02 0.01 0.11 -0.05 -0.05 -0.10 0.07 0.08 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.08 0.05 0.06 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.09 -0.05 -0.09 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 0.01 0.00 -0.00 -0.00 -0.00 -0.08 -0.13 -0.19 -0.21 -0.03 -0.07 -0.01 0.01 0.00 0.31 0.15 0.26 0.12 0.07 0.07 0.15 0.07 0.03 -0.00 0.03 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.12 -0.00 0.04 -0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.28 -0.17 -0.26 -0.30 -0.19 -0.24 0.32 0.18 0.27 0.02 -0.01 -0.01 0.01 -0.05 -0.04 0.07 -0.05 0.02 0.02 -0.01 -0.00 0.03 0.01 -0.01 0.05 -0.02 -0.01 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.01 0.02 -0.04 0.01 -0.01 -0.00 0.00 -0.13 0.03 0.03 -0.09 0.08 0.00 0.14 -0.13 -0.04 -0.03 -0.05 0.03 -0.06 -0.02 0.03 -0.01 -0.00 0.01 0.02 0.05 0.01 0.01 0.02 -0.01 0.10 -0.02 -0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 -0.03 0.13 0.04 -0.05 -0.09 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.19 0.21 0.05 -0.01 0.00 0.00 0.08 0.05 0.01 -0.04 -0.03 -0.02 0.01 -0.11 0.05 -0.11 0.06 0.01 -0.30 0.05 0.02 0.08 0.16 -0.09 0.18 -0.11 -0.05 0.35 -0.03 -0.09 -0.22 0.14 0.04 -0.29 -0.47 -0.17 0.02 -0.01 -0.00 0.01 0.02 0.02 -0.02 0.01 0.01 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.02 0.03 -0.02 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.02 -0.01 0.01 0.08 -0.02 -0.02 0.05 -0.04 -0.00 -0.12 0.07 0.02 0.01 0.05 -0.02 0.05 0.00 -0.01 -0.00 0.00 -0.00 0.05 0.04 0.01 0.00 -0.02 0.01 0.01 -0.03 -0.01 -0.03 0.01 0.00 0.02 -0.00 -0.00 0.05 0.00 0.00 -0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.15 0.05 -0.01 -0.00 -0.00 -0.05 -0.03 0.02 -0.01 -0.01 0.00 -0.04 0.13 -0.04 0.13 -0.15 0.02 0.35 0.04 0.03 -0.06 -0.15 0.08 0.20 -0.34 -0.10 -0.38 0.04 0.10 0.39 0.00 0.01 -0.28 -0.35 -0.12 0.01 0.00 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 -0.03 -0.01 0.01 -0.08 -0.03 0.04 -0.03 0.07 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.04 0.02 -0.01 -0.01 0.00 0.03 0.02 -0.02 0.07 -0.02 -0.02 0.06 -0.03 -0.00 -0.06 0.04 0.01 0.01 -0.03 0.01 -0.04 0.03 -0.00 0.02 0.00 -0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.06 -0.04 -0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.03 0.01 0.02 -0.01 -0.01 -0.07 -0.05 -0.01 0.06 0.06 0.01 0.03 -0.07 0.01 -0.28 0.46 -0.09 0.16 0.01 0.00 -0.04 -0.03 0.03 0.04 -0.08 -0.02 0.71 -0.08 -0.18 0.15 -0.02 0.00 -0.05 -0.06 -0.02 -0.03 0.01 0.01 -0.03 -0.04 -0.05 0.05 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.05 -0.02 0.02 -0.00 0.01 -0.00 -0.00 0.01 0.02 -0.02 0.00 -0.00 0.03 -0.01 -0.01 0.02 0.02 -0.01 0.02 0.02 -0.01 0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.00 -0.07 0.03 -0.02 -0.01 0.01 0.03 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.05 -0.02 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.01 0.02 0.01 0.01 0.00 0.03 -0.02 -0.02 -0.11 -0.09 0.01 0.06 0.06 0.02 0.26 -0.46 0.11 0.05 -0.13 0.04 0.03 0.00 0.00 0.28 0.61 -0.33 0.02 -0.04 -0.01 -0.25 0.03 0.06 0.05 -0.01 0.00 -0.02 -0.03 -0.01 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 -0.02 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.11 0.07 0.10 -0.11 -0.05 -0.09 -0.01 -0.01 0.01 -0.01 -0.01 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 0.01 0.01 -0.00 0.00 0.01 -0.00 0.03 -0.04 -0.06 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 0.00 0.00 0.00 0.00 -0.15 -0.08 -0.13 0.16 0.08 0.14 -0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 0.01 0.08 0.03 -0.02 -0.03 0.05 -0.02 -0.02 0.06 -0.02 0.03 0.00 -0.00 -0.03 -0.06 0.04 0.01 -0.02 -0.01 0.05 -0.01 -0.01 -0.04 0.00 -0.00 0.02 0.03 0.01 -0.33 -0.11 -0.18 0.24 0.27 0.34 -0.48 0.28 0.33 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.00 -0.00 0.00 -0.03 0.06 0.02 -0.00 -0.00 0.00 0.00 0.02 0.01 0.06 -0.01 -0.00 -0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.27 -0.00 -0.02 -0.00 -0.00 0.00 -0.29 0.47 0.14 0.00 -0.00 -0.00 0.64 -0.02 0.02 -0.19 -0.36 -0.12 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.07 -0.01 -0.04 -0.01 -0.01 0.01 -0.04 0.08 0.10 -0.13 0.02 0.02 0.03 -0.03 0.01 -0.02 -0.01 0.01 -0.06 0.04 0.05 -0.03 0.01 0.01 -0.01 0.01 0.00 0.02 -0.02 -0.01 -0.02 0.03 -0.01 0.01 0.01 -0.01 0.12 -0.07 -0.08 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.09 0.04 0.05 -0.05 0.06 0.06 -0.01 -0.01 -0.00 0.20 -0.13 -0.16 -0.20 -0.16 0.15 0.13 0.00 -0.17 -0.19 0.28 -0.07 0.03 -0.04 0.01 -0.04 0.00 -0.00 -0.07 -0.14 0.09 -0.02 0.03 0.00 -0.00 -0.01 0.00 -0.05 0.01 -0.00 0.01 0.02 0.01 0.26 0.12 0.17 -0.18 -0.18 -0.22 0.39 -0.25 -0.30 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 0.01 0.00 -0.00 0.00 0.05 0.01 0.02 0.00 0.04 0.05 -0.03 0.01 0.00 0.00 -0.01 0.00 0.07 0.03 0.07 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.19 -0.09 -0.16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.06 0.36 0.21 0.08 0.08 0.05 0.10 0.08 -0.10 0.02 -0.03 0.06 -0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.65 0.11 0.20 0.12 0.28 0.33 0.01 -0.07 -0.09 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.03 0.03 -0.02 0.04 0.03 -0.03 -0.06 -0.03 0.03 0.01 -0.02 -0.03 0.04 0.01 0.02 0.09 -0.11 0.02 -0.06 -0.09 0.05 -0.02 0.00 0.03 0.02 0.00 -0.01 -0.02 0.02 -0.00 -0.02 -0.05 -0.02 -0.01 0.01 -0.00 -0.02 0.06 -0.02 -0.03 0.00 -0.04 0.03 0.01 0.01 -0.04 -0.01 0.01 -0.00 0.02 0.01 0.03 -0.02 -0.00 -0.01 0.02 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.02 -0.02 -0.02 -0.02 0.00 -0.00 -0.00 -0.05 0.02 0.02 -0.45 -0.22 -0.02 0.60 0.32 -0.05 -0.11 0.15 -0.04 0.04 -0.05 0.01 0.14 0.01 0.00 0.07 0.21 -0.10 -0.06 0.11 0.02 -0.00 -0.02 0.01 -0.06 0.01 -0.00 0.02 0.04 0.01 -0.05 0.01 -0.02 0.06 0.16 0.17 -0.05 0.02 0.02 0.01 0.01 -0.01 0.01 0.01 0.01 0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.06 -0.04 0.03 -0.05 -0.05 0.04 0.02 0.07 -0.03 0.01 -0.01 -0.01 0.02 0.01 0.01 0.12 -0.01 -0.03 -0.01 0.15 -0.05 0.03 0.02 0.00 0.00 -0.01 -0.00 0.08 -0.06 0.00 0.07 0.10 0.04 -0.04 -0.00 0.01 -0.02 -0.02 0.01 -0.02 -0.01 -0.03 -0.05 -0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.06 -0.02 -0.02 -0.00 0.01 0.10 -0.02 -0.00 -0.06 -0.02 -0.01 0.03 0.04 0.02 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.11 -0.05 -0.03 -0.03 0.01 0.01 -0.19 -0.11 -0.01 0.29 0.15 -0.02 -0.32 0.39 -0.07 0.14 -0.31 0.08 -0.49 -0.01 -0.02 -0.00 0.01 -0.00 0.08 -0.17 -0.04 0.07 -0.01 -0.02 0.03 -0.02 -0.01 -0.07 -0.13 -0.04 -0.01 0.01 -0.00 0.04 0.09 0.10 -0.04 0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.02 -0.02 -0.03 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.07 -0.04 0.04 0.06 0.13 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.00 -0.02 0.06 -0.04 -0.00 0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.03 0.02 0.00 -0.00 -0.04 -0.01 -0.02 -0.02 0.02 -0.03 -0.05 0.03 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.05 -0.01 0.02 -0.13 -0.05 -0.02 0.03 0.04 0.01 -0.03 -0.04 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.17 0.09 0.04 0.00 -0.00 -0.00 0.08 0.06 -0.03 0.00 -0.01 -0.02 -0.30 0.37 -0.06 0.26 -0.58 0.15 0.36 -0.01 0.02 0.01 0.02 -0.01 -0.04 0.07 0.02 0.14 -0.02 -0.03 0.12 0.04 0.02 0.08 0.15 0.05 0.02 0.00 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 -0.03 0.00 -0.01 0.01 -0.09 0.02 -0.01 -0.03 0.01 0.07 0.00 -0.03 -0.07 -0.12 0.07 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.02 0.01 -0.01 0.18 0.09 -0.09 -0.03 0.00 0.01 -0.17 0.06 0.04 -0.00 -0.00 -0.00 0.09 0.14 0.05 -0.00 0.02 -0.01 0.00 0.07 -0.03 0.00 0.00 -0.02 -0.13 -0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.07 -0.02 0.04 -0.00 -0.01 -0.09 -0.17 -0.05 -0.07 0.04 0.01 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.20 0.14 0.06 -0.01 0.01 0.01 -0.18 -0.09 -0.00 0.33 0.17 -0.05 0.06 -0.07 0.01 -0.19 0.42 -0.11 -0.05 -0.02 0.00 0.01 0.01 -0.01 0.10 -0.19 -0.05 -0.01 0.00 0.00 0.43 0.04 0.04 0.08 0.15 0.05 -0.05 0.00 -0.01 0.02 0.07 0.08 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.11 0.03 -0.08 -0.08 0.05 -0.00 -0.05 0.02 -0.03 -0.06 0.03 0.00 -0.00 -0.00 0.00 0.00 0.01 0.07 0.07 -0.05 0.21 0.27 -0.14 0.01 0.02 -0.00 -0.13 0.05 0.03 0.05 -0.03 -0.01 -0.14 -0.18 -0.03 -0.04 0.02 0.00 -0.01 0.02 -0.01 -0.00 -0.01 -0.02 0.14 -0.01 -0.00 0.01 -0.02 0.01 -0.06 0.11 0.03 0.02 0.00 -0.01 -0.09 0.24 0.07 0.18 -0.03 -0.00 -0.04 -0.09 -0.03 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.07 -0.02 -0.01 0.00 0.00 -0.10 -0.07 0.01 0.17 0.09 -0.03 -0.08 0.08 -0.01 -0.09 0.17 -0.04 0.40 -0.02 0.03 -0.01 -0.06 0.03 -0.01 0.01 0.03 -0.01 0.01 -0.00 -0.48 -0.03 -0.03 -0.10 -0.20 -0.06 -0.04 -0.00 -0.01 0.02 0.06 0.07 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 -0.00 0.02 0.01 -0.01 -0.08 0.06 0.02 -0.10 -0.10 0.07 0.00 0.01 0.01 -0.02 -0.01 -0.02 0.21 0.00 -0.07 -0.00 -0.02 0.00 -0.00 -0.06 -0.03 0.02 -0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.00 -0.05 0.09 -0.02 -0.09 0.13 -0.02 -0.01 0.03 0.05 -0.01 -0.00 -0.00 -0.04 -0.11 0.06 -0.00 -0.00 -0.00 0.10 -0.03 -0.02 0.02 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.03 0.03 0.01 0.02 -0.01 -0.01 -0.00 0.03 -0.01 -0.01 0.55 0.36 -0.09 -0.27 -0.14 0.09 -0.08 0.13 -0.02 0.05 -0.16 0.05 -0.00 0.00 -0.00 0.15 0.25 -0.14 0.01 -0.02 -0.01 0.07 -0.03 -0.01 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.18 0.01 0.03 -0.07 -0.18 -0.23 -0.05 0.04 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.08 -0.05 -0.01 -0.02 -0.01 -0.00 -0.04 0.02 0.01 -0.03 0.02 -0.00 -0.03 0.06 0.01 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.10 -0.02 -0.01 0.00 0.01 -0.00 0.05 -0.08 -0.02 -0.02 -0.00 0.01 0.03 0.03 0.01 -0.05 -0.03 -0.01 0.08 0.10 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.05 0.05 -0.02 0.11 0.05 -0.02 -0.02 0.04 -0.01 0.03 -0.05 0.01 0.66 -0.03 0.01 0.01 0.03 -0.01 -0.16 0.26 0.08 0.06 -0.01 -0.01 -0.23 -0.04 -0.02 -0.25 -0.47 -0.16 0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.03 0.02 -0.01 0.01 0.03 0.00 0.02 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 -0.03 0.03 0.17 -0.13 -0.02 -0.07 -0.04 -0.01 -0.08 0.02 0.02 -0.07 0.03 0.01 -0.11 0.09 0.02 0.04 -0.05 0.01 0.01 0.01 -0.01 -0.01 0.03 0.02 0.04 -0.01 0.00 -0.00 0.02 -0.01 -0.06 0.08 0.02 -0.05 -0.00 0.02 0.07 0.05 0.02 0.01 -0.06 -0.02 -0.02 -0.04 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.21 0.19 -0.07 0.38 0.20 -0.04 -0.06 0.10 -0.02 0.08 -0.12 0.02 -0.30 0.00 -0.02 0.04 0.10 -0.05 0.25 -0.44 -0.12 0.18 -0.02 -0.04 0.22 -0.07 -0.01 0.07 0.10 0.04 0.13 0.02 0.02 -0.06 -0.12 -0.18 -0.08 0.05 0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.01 0.01 0.02 0.00 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.01 -0.02 -0.03 0.02 -0.07 0.08 -0.00 -0.07 -0.05 -0.02 0.03 0.00 -0.01 0.05 -0.02 -0.00 0.04 -0.04 -0.01 0.01 -0.02 0.01 0.03 -0.04 0.00 -0.03 0.06 0.04 0.00 0.01 0.00 -0.01 0.03 -0.01 0.02 -0.02 -0.00 -0.01 0.01 -0.00 -0.03 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.00 -0.00 -0.03 -0.02 -0.02 0.03 0.02 0.03 0.02 0.02 0.01 0.02 -0.01 -0.02 0.18 0.15 -0.06 0.43 0.27 0.01 0.01 -0.03 0.01 -0.05 0.12 -0.03 0.02 0.00 0.01 -0.03 -0.01 0.01 -0.07 0.13 0.04 -0.08 0.02 0.02 -0.07 0.03 0.01 -0.00 0.01 0.00 0.40 0.06 0.10 -0.13 -0.29 -0.40 -0.27 0.17 0.20 -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 0.03 0.01 0.00 0.01 -0.01 0.00 0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.02 0.01 -0.03 0.03 0.00 -0.09 -0.05 -0.01 0.02 0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.46 0.32 -0.03 0.29 0.15 -0.03 0.01 -0.01 0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 -0.00 0.02 -0.01 -0.02 0.04 0.01 -0.03 0.01 0.01 -0.02 0.01 0.00 0.01 0.01 0.00 -0.40 -0.07 -0.15 0.09 0.18 0.23 0.37 -0.23 -0.28 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.01 0.01 0.01 0.12 -0.06 0.01 -0.06 0.02 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.08 -0.05 0.04 -0.03 0.08 -0.01 0.02 -0.01 0.03 -0.00 0.01 -0.00 0.03 -0.03 0.00 0.02 -0.02 -0.00 0.12 -0.11 0.01 0.06 0.06 -0.04 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.04 -0.02 0.02 0.01 -0.01 -0.00 -0.12 0.03 0.03 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.07 -0.11 -0.28 -0.26 -0.09 -0.20 0.39 -0.09 0.13 -0.05 -0.02 -0.02 -0.00 0.00 0.19 0.44 -0.23 -0.04 0.06 0.02 0.44 0.00 -0.13 -0.06 0.01 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 0.02 0.02 0.04 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.11 0.16 0.21 0.02 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.02 0.04 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.06 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.05 -0.08 0.02 0.02 0.00 0.00 0.00 -0.09 -0.05 -0.08 -0.03 0.08 -0.06 -0.00 -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 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.55 -0.14 -0.24 -0.28 -0.36 -0.48 -0.13 -0.03 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.05 0.01 0.02 -0.04 0.01 0.06 0.03 0.05 -0.02 -0.03 -0.04 -0.03 0.04 -0.01 0.02 0.02 -0.01 0.02 0.00 -0.05 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.06 -0.04 -0.01 -0.01 0.04 -0.01 -0.02 0.06 -0.02 -0.09 0.06 0.06 -0.01 0.04 0.01 0.04 -0.03 0.00 0.04 -0.02 -0.00 -0.06 -0.01 0.02 0.07 -0.05 -0.01 -0.02 0.02 0.01 -0.02 -0.00 -0.00 -0.02 -0.04 -0.06 0.06 0.00 0.01 -0.02 0.01 0.00 -0.05 0.02 0.03 -0.10 -0.34 0.23 0.04 0.26 0.31 0.06 -0.08 -0.01 0.12 -0.18 0.03 0.01 0.05 0.02 0.06 -0.01 -0.01 -0.08 0.19 0.06 0.25 -0.03 -0.06 0.02 0.03 0.01 0.06 0.15 0.05 0.15 -0.02 -0.01 0.00 -0.12 -0.16 0.39 -0.25 -0.30 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.02 0.00 -0.06 -0.02 -0.04 0.03 0.03 0.04 -0.02 0.03 -0.00 0.05 0.03 -0.01 -0.04 0.00 0.01 0.00 0.02 -0.01 0.01 0.00 -0.00 -0.14 -0.09 -0.03 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.09 -0.06 -0.07 -0.02 0.10 0.03 0.02 -0.02 0.00 0.09 -0.03 -0.01 -0.03 -0.01 0.01 0.16 -0.11 -0.03 -0.04 0.05 0.01 -0.05 -0.01 -0.00 0.02 0.04 0.06 -0.06 -0.00 -0.01 -0.05 0.01 0.00 0.05 -0.03 -0.03 0.21 0.12 0.05 0.06 0.02 -0.05 0.06 -0.07 0.01 0.07 -0.13 0.03 0.03 0.11 0.04 0.04 -0.01 -0.01 -0.15 0.38 0.11 0.15 -0.02 -0.04 0.09 0.06 0.02 0.14 0.33 0.11 -0.18 0.01 -0.00 -0.02 0.11 0.14 -0.40 0.26 0.30 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.03 -0.04 0.00 0.03 -0.04 0.01 -0.03 -0.01 -0.01 0.03 0.02 0.02 -0.06 0.04 0.00 -0.06 0.01 0.01 -0.05 0.00 -0.04 0.01 -0.02 0.00 -0.00 -0.03 0.01 0.09 0.05 0.02 -0.01 0.06 -0.02 -0.03 0.09 -0.03 0.05 -0.03 -0.04 0.02 -0.05 -0.02 0.05 -0.04 0.00 -0.05 0.00 -0.00 -0.08 -0.02 0.03 -0.09 0.05 0.01 0.03 -0.02 -0.00 0.02 0.01 0.00 0.01 0.02 0.03 -0.04 -0.00 -0.01 0.03 -0.00 0.00 0.02 -0.02 -0.02 0.27 -0.20 0.36 0.05 0.29 0.31 0.13 -0.15 0.01 0.17 -0.25 0.05 -0.05 -0.06 -0.02 0.08 -0.02 -0.01 0.05 -0.17 -0.05 0.35 -0.05 -0.08 -0.10 -0.02 -0.01 -0.09 -0.18 -0.06 -0.13 -0.00 -0.02 -0.02 0.06 0.07 -0.22 0.14 0.16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 -0.02 -0.03 0.02 0.00 -0.01 0.01 0.01 0.02 0.01 0.01 0.03 -0.02 -0.00 0.02 -0.01 -0.00 -0.00 -0.01 -0.06 -0.01 -0.01 0.01 -0.01 0.02 -0.00 -0.02 -0.01 -0.00 0.04 -0.07 0.02 0.03 -0.06 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.05 0.03 0.00 0.01 0.00 0.00 0.04 0.02 -0.02 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.25 -0.34 0.44 -0.23 0.24 0.50 -0.20 0.26 -0.06 -0.11 0.21 -0.05 0.02 0.01 0.00 -0.03 0.09 -0.03 -0.00 0.02 0.01 -0.19 0.04 0.04 0.03 0.00 0.00 0.02 0.03 0.01 -0.07 -0.02 -0.02 -0.01 0.01 0.01 -0.06 0.03 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.04 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.07 0.12 0.03 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.08 0.01 0.01 -0.01 0.01 -0.00 -0.05 -0.10 -0.03 0.01 0.00 -0.00 -0.03 -0.13 -0.04 0.23 0.01 0.01 -0.08 0.08 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.03 -0.00 -0.02 0.02 -0.00 -0.49 0.02 -0.01 -0.01 0.00 0.00 -0.30 0.27 0.07 -0.04 0.00 0.01 -0.63 0.03 -0.02 -0.22 -0.11 -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 -0.01 0.06 -0.01 0.05 0.03 -0.02 0.01 -0.20 0.08 -0.04 -0.05 0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.30 -0.11 -0.03 -0.04 0.02 -0.02 0.01 0.01 0.05 -0.05 -0.00 -0.07 0.00 0.02 0.01 -0.00 -0.00 0.09 -0.03 -0.01 0.08 -0.10 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.08 -0.15 0.08 0.00 0.00 0.00 -0.02 0.11 -0.04 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.04 0.10 -0.09 0.34 0.08 -0.19 -0.19 0.40 -0.10 -0.15 0.32 -0.08 0.02 -0.01 0.00 0.18 0.37 -0.20 0.01 -0.00 -0.00 0.03 0.13 -0.06 0.03 -0.00 0.00 0.01 -0.00 -0.00 -0.03 -0.00 -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 0.03 -0.01 0.03 0.02 -0.02 -0.03 0.00 0.01 -0.08 -0.08 0.05 -0.07 0.08 0.10 -0.10 0.06 0.06 0.13 0.05 -0.06 -0.01 0.00 0.00 0.03 -0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.02 0.02 -0.00 -0.01 -0.00 -0.04 -0.11 0.06 0.07 0.01 -0.03 -0.19 0.13 0.15 -0.00 0.00 0.00 0.10 0.17 -0.10 -0.00 0.00 0.00 -0.14 -0.03 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.17 -0.04 -0.03 0.04 -0.12 -0.16 -0.00 -0.00 0.00 0.20 -0.13 -0.16 -0.16 -0.01 -0.13 0.06 0.00 -0.00 -0.12 -0.02 0.04 0.03 0.11 -0.05 0.01 0.00 0.00 -0.12 -0.26 0.13 -0.00 0.01 0.00 0.12 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.23 -0.11 -0.17 0.21 0.17 0.24 -0.30 0.18 0.21 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.02 0.06 0.03 -0.03 -0.05 0.00 0.02 -0.12 -0.11 0.08 0.04 -0.06 -0.08 0.06 -0.04 -0.05 0.18 0.09 -0.09 -0.01 0.01 0.00 -0.02 -0.01 0.02 0.03 -0.10 0.02 -0.07 -0.03 0.03 -0.00 -0.01 -0.00 -0.06 -0.15 0.08 0.11 0.01 -0.04 0.14 -0.10 -0.12 -0.00 0.00 0.00 0.14 0.24 -0.13 0.01 -0.00 -0.00 -0.21 -0.04 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.04 0.04 -0.02 0.10 0.13 -0.00 -0.00 0.00 -0.14 0.10 0.12 0.18 0.15 -0.01 0.01 -0.05 -0.07 -0.18 -0.00 0.06 0.03 0.19 -0.09 0.03 0.00 0.01 -0.16 -0.35 0.18 -0.01 0.02 0.01 0.18 -0.06 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 0.12 0.08 0.11 -0.15 -0.14 -0.18 0.22 -0.12 -0.15 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.10 -0.07 -0.11 -0.15 -0.05 -0.09 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.03 0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.22 -0.08 -0.13 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 -0.02 -0.01 0.31 0.06 0.12 0.15 0.16 0.23 -0.00 -0.00 -0.00 0.07 0.01 0.03 -0.02 -0.05 0.04 0.03 0.05 0.06 0.01 -0.00 -0.01 0.00 -0.02 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.02 0.03 0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 -0.51 -0.09 -0.17 -0.12 -0.33 -0.45 0.03 0.03 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.03 -0.22 -0.07 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.04 0.10 0.03 0.00 -0.01 0.00 -0.10 0.26 0.08 -0.01 0.00 0.00 -0.02 -0.27 -0.08 -0.02 -0.16 -0.05 0.13 0.31 0.10 0.02 0.01 0.01 0.01 0.01 0.02 0.01 0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.11 0.11 0.04 0.01 0.00 -0.00 0.29 -0.37 -0.10 0.01 0.00 -0.01 -0.00 -0.18 -0.06 -0.32 -0.43 -0.15 -0.04 -0.01 -0.01 -0.02 -0.03 -0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.02 0.02 0.01 -0.01 -0.21 0.02 -0.00 0.01 -0.02 0.00 -0.02 0.02 -0.00 0.00 0.00 0.00 0.34 -0.03 0.01 -0.00 0.02 -0.01 0.18 -0.12 -0.03 0.02 -0.01 -0.00 -0.25 0.05 0.01 -0.28 0.01 -0.01 0.17 0.07 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.02 -0.02 0.02 -0.00 0.01 -0.05 0.01 -0.59 -0.02 -0.02 -0.02 -0.01 0.01 -0.06 0.29 0.09 -0.03 -0.01 0.01 0.30 0.00 0.02 -0.00 -0.24 -0.08 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.02 0.02 -0.01 0.02 -0.05 0.02 0.08 -0.07 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.15 0.15 -0.02 -0.03 0.04 -0.01 -0.01 0.00 0.00 0.03 -0.02 -0.00 -0.02 -0.08 0.03 0.02 -0.02 -0.00 0.14 -0.25 0.06 -0.26 0.23 -0.01 0.01 -0.00 -0.00 -0.03 0.01 -0.00 -0.06 0.18 -0.06 -0.01 0.02 0.00 0.27 -0.14 -0.03 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 0.09 0.03 -0.05 -0.23 0.29 -0.05 0.05 -0.41 0.14 0.06 0.00 0.01 -0.24 -0.12 0.12 0.02 -0.03 -0.01 -0.34 -0.13 0.15 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.38 0.12 -0.04 -0.03 0.02 -0.06 -0.10 0.06 -0.03 -0.06 0.03 0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.05 0.11 -0.06 -0.13 -0.20 0.10 0.01 0.03 -0.02 0.20 0.65 -0.26 0.06 0.14 -0.07 0.00 0.06 0.01 0.01 -0.07 0.03 0.02 0.01 -0.01 0.01 -0.01 -0.01 0.05 -0.03 -0.00 0.03 0.07 -0.03 0.01 -0.02 -0.00 -0.04 -0.01 0.02 -0.04 0.03 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.12 0.13 -0.11 0.05 0.12 -0.11 0.09 -0.00 0.05 -0.03 0.00 -0.14 -0.02 -0.04 -0.04 -0.06 0.04 0.03 -0.04 -0.07 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.06 -0.07 -0.12 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.14 -0.04 -0.28 -0.26 0.17 0.03 -0.03 0.00 0.00 -0.12 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.10 -0.03 -0.01 -0.19 0.06 -0.01 -0.01 0.01 -0.05 -0.20 0.08 0.37 0.60 -0.31 0.04 0.01 -0.00 0.02 -0.06 0.02 0.01 0.06 -0.03 0.00 0.00 -0.00 -0.03 -0.00 0.00 0.02 0.05 -0.02 -0.03 0.02 0.01 -0.03 -0.02 0.02 0.01 -0.01 -0.00 0.03 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.04 -0.02 0.07 0.01 -0.03 -0.05 0.05 -0.01 0.14 -0.17 0.03 -0.04 0.02 -0.05 -0.03 -0.04 0.02 0.01 -0.06 -0.01 0.06 -0.03 -0.00 -0.04 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.37 0.56 0.58 0.20 -0.34 0.22 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.05 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.06 -0.06 0.12 -0.21 0.14 -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 -0.32 0.54 0.71 -0.01 0.00 -0.00 0.03 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 0.04 -0.07 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 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.17 0.27 0.28 -0.37 0.63 -0.44 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 -0.10 0.17 0.22 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.02 0.01 0.00 0.00 -0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 0.72 -0.18 -0.14 0.45 0.25 0.40 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.03 0.04 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 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 0.62 -0.15 -0.12 -0.52 -0.29 -0.46 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.08 -0.02 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.15 -0.09 -0.03 -0.00 0.00 -0.00 0.00 0.88 0.28 0.29 -0.17 -0.04 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.07 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.04 0.04 -0.05 -0.02 0.02 0.00 -0.00 -0.00 0.84 -0.46 -0.06 0.00 0.00 0.00 -0.02 0.23 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 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 0.03 0.01 -0.07 0.04 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.12 0.07 0.02 0.00 -0.00 0.00 -0.00 -0.30 -0.10 0.81 -0.45 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 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 0.03 0.01 -0.01 -0.42 -0.19 0.20 -0.00 -0.00 -0.00 -0.21 0.11 0.02 0.00 0.00 0.00 -0.04 0.77 -0.30 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.04 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 0.84 0.47 0.17 -0.00 0.00 -0.00 -0.00 0.20 0.06 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 -0.03 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 0.02 0.01 -0.01 0.01 0.95 0.29 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.03 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.02 -0.01 0.72 0.32 -0.34 -0.00 -0.03 -0.01 -0.06 0.03 0.00 -0.00 -0.00 -0.00 -0.03 0.46 -0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.04 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.79 0.46 -0.39 -0.02 -0.01 0.01 0.00 0.00 0.00 0.09 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 18.99840 18.99840 18.99840 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 398.09906 0.99996 -0.00787 -0.00354 0.00787 0.99997 0.00271 0.00352 -0.00274 0.99999 asymmetric 1 0.01573 0.00402 0.00340 0.32767 0.08378 0.07078 795263.7 22.01 27.46 35.70 50.82 59.62 71.51 111.95 125.60 154.44 186.45 195.49 247.11 278.57 304.68 319.26 369.07 391.79 460.69 468.02 486.36 494.72 539.19 587.08 593.32 598.47 609.21 638.72 655.62 664.70 670.82 753.83 780.40 797.69 800.22 827.31 915.66 921.20 933.82 956.18 986.35 988.14 1015.03 1017.67 1030.87 1060.34 1068.72 1076.90 1104.49 1119.16 1153.97 1180.75 1205.30 1239.47 1248.90 1313.16 1338.79 1344.82 1353.29 1434.30 1436.45 1437.29 1449.10 1457.18 1463.10 1481.42 1510.19 1529.21 1554.92 1558.38 1569.98 1582.41 1609.16 1635.69 1640.29 1679.44 1708.72 1737.06 1744.12 1750.80 1762.41 1802.58 1848.64 1871.89 1882.78 1893.03 1927.33 1932.20 1958.76 1967.40 1981.26 2006.69 2055.13 2087.34 2108.19 2108.76 2113.76 2139.40 2194.40 2235.00 2291.98 2293.77 2337.09 2337.83 2369.08 2395.77 2445.91 2538.75 4411.23 4485.24 4487.80 4558.25 4562.81 4566.84 4588.81 4602.39 4625.36 4630.59 4639.83 4643.58 4686.50 0.302900 0.325654 0.326598 0.247000 -1439.087044 -1439.064291 -1439.063346 -1439.142944 204.351 88.354 167.528 0.000 0.000 0.000 0.889 2.981 43.836 0.889 2.981 36.357 202.573 82.392 87.334 1 0.593 1.986 7.166 2 0.593 1.986 6.727 3 0.593 1.985 6.206 4 0.594 1.982 5.505 5 0.594 1.981 5.189 6 0.595 1.978 4.829 7 0.599 1.964 3.945 8 0.601 1.958 3.720 9 0.606 1.943 3.316 10 0.612 1.924 2.952 11 0.614 1.918 2.861 12 0.626 1.877 2.416 13 0.635 1.849 2.193 14 0.643 1.823 2.028 15 0.648 1.808 1.944 16 0.666 1.752 1.685 17 0.675 1.724 1.582 18 0.706 1.635 1.309 19 0.709 1.625 1.283 20 0.718 1.600 1.221 21 0.723 1.588 1.194 22 0.746 1.524 1.060 23 0.773 1.453 0.934 24 0.776 1.443 0.918 25 0.779 1.436 0.906 26 0.786 1.419 0.880 27 0.803 1.374 0.814 28 0.814 1.348 0.779 29 0.820 1.334 0.760 30 0.824 1.325 0.748 31 0.879 1.197 0.601 32 0.898 1.156 0.560 33 0.910 1.130 0.535 34 0.912 1.126 0.532 35 0.931 1.085 0.495 0.515340e+26 25.712094 59.204285 0.838365e+10 9.923433 22.849549 0.100000e+01 0.000000 0.000000 0.312206e+09 8.494441 19.559172 0.196889e+08 7.294220 16.795563 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4076 4.5583 1.2738 9.6482 -188.5879 -150.7013 -167.0128 -26.5386 -7.3297 1.6736 -19.8205 18.0660 1.7545 -26.5386 -7.3297 1.6736 -6.2298 92.0230 22.1860 0.9231 29.7288 13.4666 10.0935 8.7039 -20.3632 17.6920 -15394.1825 -3235.6961 -711.0333 -357.6016 -26.9870 -275.7851 -86.5718 -2.6352 -30.6938 -2674.8804 -2371.5396 -748.9813 78.2657 3.5508 11.0943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.3899443 7.228E-9 1.123E-5 0.3028999 0.3256537 -1439.0642906 -1439.0633464 -1439.1429442 -15.0189059,13.5259332,1.4929727,19.2730692,6.2999154,1.9152555 C01 [X(C20H13F3N4O2)] -3.2947833 -1.7881366 -0.5965392 -0.7491933 0.1983273 -0.1780601 0.3681549 -0.4518044 0.2346358 -0.2775803 0.2321087 -0.6743199 -0.5048745 0.0613606 0.0434349 0.1953373 -0.5807811 -0.3578516 0.0868092 -0.2879997 -0.6223162 -1.008966 -0.2655224 0.1969244 -0.2151348 -0.492291 0.1075624 0.2045652 0.1219963 -0.3473199 -0.7381635 0.0916591 -0.0514946 0.2549947 -1.458705 0.411503 -0.1682024 0.3302406 -0.4414046 -0.9969518 0.5036168 -0.3066309 0.3665053 -1.0039159 0.2762105 -0.284889 0.365964 -0.4884413 -0.8568277 -0.2940084 0.0144216 -0.1176284 -1.3742762 0.1897359 -0.091635 0.240099 -0.2848436 -0.4923077 0.3804816 -0.2006237 -0.1325829 -0.2890803 0.0202473 -0.1078752 0.2085136 -0.1109707 -0.6070313 0.0778226 0.0099922 0.1210869 -0.3686503 -0.1489666 0.2064129 -0.1980046 -0.4978579 -0.6642378 0.1504329 0.1368319 0.0411859 -0.3411656 -0.104106 0.0893637 -0.1551781 -0.4244213 -0.1796133 0.1575482 -0.1276409 -0.1689258 1.3636212 -0.2642842 -0.0995582 -0.3527564 0.2623771 -0.4015995 0.3753717 -0.1427976 0.4372984 -0.7705241 0.2742684 -0.1836068 0.2607506 -0.2667147 0.4806359 -0.3286885 0.1049352 -0.4618485 0.3842484 0.0497626 0.1883679 -0.0925059 0.2798739 1.3578816 -0.1113211 0.2676796 -0.1021222 1.7299107 -0.4863041 0.3254661 -0.406116 0.389023 1.3279542 -0.4395391 0.4042063 -0.4595138 1.2242107 -0.4215963 0.4908391 -0.3806798 0.4246341 0.4141775 0.243986 0.0494954 0.2614937 0.0334631 0.0426585 0.0505949 0.0136578 0.0041942 0.0551101 -0.3887185 0.1146682 0.1330536 -0.4738459 0.109432 0.0065038 -0.0177888 -0.1616698 0.1724494 -0.0784584 0.0691482 0.3105908 0.1122967 0.0516852 -0.0649847 -0.0569552 0.0328749 -0.15128 -0.0914809 -0.2286003 -0.1318936 -0.0739927 -0.1176004 -0.3212746 -0.0103376 -0.1917566 -0.1197884 -0.0687402 -0.0481251 -0.010014 -0.0473674 0.0157431 -0.0089217 -0.0133927 -0.0478703 0.1792046 -0.1659196 0.1213047 -0.2022815 0.3018414 -0.1442287 0.1286346 -0.1739738 0.0420169 -0.0327249 -0.0889281 -0.0109986 -0.0533305 -0.0138773 0.0217442 0.0124637 -0.0113078 -0.0672078 -0.4092267 0.2081302 -0.122886 -0.0509805 0.0147554 -0.0841688 -0.0455641 0.0205691 -0.1489671 -0.2695009 0.013237 0.051376 0.0912845 -0.0991602 0.0100209 0.1003314 -0.0416153 -0.1705563 -0.1419939 -0.0125391 -0.0100564 0.0191949 0.1323361 0.0814391 0.0470584 0.1139922 -0.0988099 -0.0800038 -0.0123131 0.0037162 -0.1179302 -0.0465186 0.0304411 -0.0603349 0.0160079 -0.0824787 0.4481083 0.0390092 0.1201594 0.0016998 0.1004277 0.1668868 -0.0701008 0.1389405 0.2954788 0.3734718 -0.0876712 -0.0667485 0.0718147 0.1730713 0.1440945 0.0934406 0.159712 0.2689286 2.3942595 -0.0612442 -0.1001047 -0.4539641 1.4863109 0.0133963 -0.1212916 -0.0549098 1.6395436 0.5536502 -0.0428113 -0.0937109 -0.0550968 0.2401164 0.1913098 -0.1209958 0.2071091 0.4130888 -0.0599537 0.0266352 -0.091094 0.0015728 -0.0035448 -0.1171478 -0.0133798 -0.0396111 0.0074875 0.1123235 0.0096648 0.0770299 0.13738 0.0100948 0.0070219 0.0671871 -0.0341741 0.0879506 0.0173292 0.0161004 -0.0332357 0.0036057 0.0876891 0.0523928 -0.0376197 0.0466818 0.1085438 0.1770221 0.0496518 -0.0051558 0.0084638 0.1518367 -0.0033108 0.0007105 -0.0048318 0.1329605 0.1445177 -0.0041946 -0.0038503 0.0053492 0.0235363 -0.0429281 -0.0158317 -0.0197625 0.0992634 0.0034188 -0.0574677 -0.0192002 -0.0440093 0.0753196 0.0051426 -0.020262 0.0012996 0.1186299 0.0193847 0.0614184 0.042214 0.0667618 0.0806707 -0.0255866 0.0371391 0.0066359 0.1048897 0.0770779 -0.0027827 -0.016654 -0.0127108 0.0005391 0.0445872 -0.0159097 0.0506341 0.1289039 0.0490699 -0.0017908 0.0044361 -0.0241881 -0.0811432 -0.0759718 -0.0047723 -0.074235 0.1041038 -0.0104641 -0.0588546 -0.0165072 -0.0608426 0.0650459 -0.0240956 -0.0168815 -0.0188041 0.1269225 0.0992973 -0.0194411 -0.0083477 -0.0117203 0.0118403 -0.0996543 0.0117603 -0.0897703 -0.0429543 0.0249138 -0.0210129 -0.0086006 -0.0430178 0.1009885 0.006133 -0.0639959 0.0450851 0.0748248 -0.0065549 0.0389946 0.0591498 0.0329074 0.066473 -0.0402534 0.0678191 -0.0452876 0.0243663 370.9517299|33.9903239|304.2773119|10.8021823|7.0177157|174.500022 0.000002899 0.000004757 -0.000006196 -0.000006486 -0.000006926 -0.000009697 0.000031489 0.000027810 -0.000008642 -0.000000776 0.000018678 0.000000094 -0.000000713 -0.000024390 0.000007835 0.000017631 0.000001890 0.000001102 0.000007564 -0.000006273 0.000002683 -0.000002828 -0.000003537 0.000000854 -0.000017443 -0.000001486 0.000006885 -0.000006977 0.000000786 -0.000006669 -0.000003157 -0.000008116 -0.000018099 -0.000000200 0.000010664 -0.000007967 -0.000010136 -0.000019504 0.000007448 -0.000019323 0.000015335 0.000005187 -0.000003871 0.000024106 0.000016834 0.000000477 0.000005817 -0.000001223 0.000006761 -0.000001408 0.000001988 -0.000007997 -0.000003268 0.000006636 0.000015681 -0.000017665 -0.000004903 -0.000000853 -0.000007352 0.000002360 -0.000011766 -0.000011504 -0.000004942 -0.000006091 -0.000001480 -0.000002407 0.000027729 0.000018060 -0.000021059 0.000017353 -0.000000912 -0.000001788 -0.000016997 0.000014144 0.000015080 0.000003204 -0.000002853 -0.000008299 0.000020453 -0.000005981 -0.000012972 -0.000040277 -0.000040855 0.000031336 0.000006466 0.000014688 0.000007679 0.000002370 0.000002461 0.000003230 -0.000002074 -0.000001185 -0.000001715 -0.000003189 0.000001330 0.000000683 0.000001630 0.000000477 0.000001377 0.000003254 0.000008173 -0.000004139 -0.000000841 -0.000000772 -0.000000231 0.000000744 0.000001488 -0.000001660 0.000000448 -0.000001566 0.000000258 -0.000000881 0.000001217 0.000001236 0.000001196 -0.000002563 -0.000004380 -0.000001135 -0.000002044 0.000000117 -0.000000151 0.000001875 0.000002291 -0.000003184 -0.000002116 0.000003796 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9113,-.5943,.9218;5.3396,-.8949,-1.1526;6.4261,.8998,-.5687;-.7117,1.8615,-.8827;1.2376,-2.1317,.7613;-1.8826,-.0965,-.8338;-.9832,-2.0322,.1116;-6.3275,1.3761,.0768;-4.621,2.3966,1.398;-2.0508,-1.3773,-.4372;.4458,-.0324,-.0444;-2.977,.6272,-1.5072;-.6688,.6727,-.5878;.3842,-1.3918,.3053;1.7229,.6929,.1675;-3.2753,-2.076,-.5554;-1.0859,-3.3294,.5241;-4.0274,1.1502,-.5573;2.9483,.0713,-.1127;-3.3727,-3.3818,-.1359;1.7449,2.0097,.6536;-2.2541,-4.0297,.4154;4.1467,.7517,.0799;2.9484,2.6798,.8518;4.1598,2.0585,.5667;-5.3858,.9124,-.7488;-3.6973,1.9261,.5587;5.4462,.0454,-.1844;-5.8914,2.0939,1.1134;-3.4207,-.0212,-2.265;-2.496,1.4605,-2.0176;-4.1385,-1.5707,-.9553;-.1648,-3.7226,.9309;2.9681,-.944,-.4808;-4.3183,-3.9027,-.2275;.8139,2.515,.8665;-2.299,-5.0549,.7553;2.9394,3.6959,1.2287;5.0989,2.5775,.7109;-5.7344,.3285,-1.5995;-2.662,2.1765,.7686;-6.6462,2.4724,1.7955; Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9113,-.5943,.9218;5.3396,-.8949,-1.1526;6.4261,.8998,-.5687;-.7117,1.8615,-.8827;1.2376,-2.1317,.7613;-1.8826,-.0965,-.8338;-.9832,-2.0322,.1115;-6.3275,1.3761,.0768;-4.621,2.3966,1.398;-2.0508,-1.3773,-.4372;.4458,-.0324,-.0444;-2.977,.6271,-1.5072;-.6688,.6727,-.5878;.3842,-1.3918,.3053;1.7229,.6929,.1675;-3.2753,-2.076,-.5554;-1.0859,-3.3294,.5241;-4.0274,1.1502,-.5573;2.9483,.0713,-.1127;-3.3727,-3.3818,-.1359;1.7449,2.0097,.6536;-2.2541,-4.0297,.4154;4.1467,.7517,.0799;2.9484,2.6798,.8518;4.1598,2.0585,.5667;-5.3858,.9124,-.7488;-3.6973,1.9261,.5587;5.4462,.0454,-.1844;-5.8914,2.0939,1.1134;-3.4207,-.0212,-2.265;-2.496,1.4605,-2.0176;-4.1385,-1.5707,-.9553;-.1648,-3.7226,.9309;2.9681,-.944,-.4808;-4.3183,-3.9027,-.2275;.8139,2.515,.8665;-2.299,-5.0549,.7553;2.9394,3.6959,1.2287;5.0989,2.5775,.7109;-5.7344,.3285,-1.5995;-2.662,2.1765,.7686;-6.6462,2.4724,1.7955; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF5/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Triflumezopyrim CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2646.8606376233 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0461078260 0.000000 2.172663 0.000000 2.172323 2.177616 0.000000 7.290599 6.654998 7.209146 0.000000 4.922691 4.692427 6.154568 4.738045 0.000000 8.004700 7.273147 8.372362 2.281948 4.052423 0.000000 7.089291 6.547413 7.997225 4.027821 2.316031 2.334399 0.000000 12.425236 11.949470 12.778789 5.717805 8.366902 4.770236 6.338757 0.000000 10.959138 10.795944 11.320172 4.557448 7.431994 4.323799 5.873901 2.387290 0.000000 8.115105 7.440532 8.778299 3.532884 3.580390 1.351233 1.367423 5.112330 4.920975 0.000000 5.578640 5.091255 6.075121 2.372699 2.383978 2.459419 2.462825 6.919298 5.801124 2.862852 0.000000 9.294911 8.462160 9.453735 2.654290 5.524588 1.474806 3.697037 3.780984 3.778081 2.453690 3.780320 0.000000 6.868912 6.235094 7.098485 1.225659 3.649527 1.457924 2.811435 5.740901 4.747138 2.476854 1.426423 2.485066 0.000000 5.618271 5.189208 6.520652 3.632748 1.218075 2.848465 1.522292 7.263695 6.371679 2.545727 1.405035 4.319674 2.483646 0.000000 4.446194 4.164594 4.764893 2.897650 2.926891 3.824349 3.840866 8.079910 6.682980 4.346508 1.483911 4.989875 2.508216 2.481370 0.000000 9.421860 8.715939 10.147479 4.709891 4.701400 2.436270 2.387582 4.651097 5.062644 1.414796 4.275987 2.881320 3.788159 3.821115 5.759483 0.000000 7.523355 7.072906 8.689684 5.391230 2.624830 3.595862 1.365143 7.058056 6.785803 2.380338 3.679672 4.832927 4.174585 2.442057 4.918960 2.744018 0.000000 10.198530 9.606093 10.456471 3.406683 6.342762 2.496200 4.454497 2.396594 2.393553 3.210875 4.655257 1.509701 3.392554 5.164168 5.813866 3.312720 5.467077 0.000000 3.208281 2.780858 3.604081 4.146519 2.922907 4.887254 4.464407 9.369032 8.061216 5.214767 2.505524 6.112512 3.697337 2.981546 1.402282 6.598430 5.314619 7.072610 0.000000 9.750983 9.117125 10.702077 5.927162 4.860307 3.674323 2.755454 5.604847 6.107453 2.420032 5.080161 4.255480 4.894314 4.274239 6.531524 1.375016 2.380647 4.598454 7.202685 0.000000 4.920541 4.961852 4.963748 2.901267 4.173753 4.450525 4.906417 8.117804 6.421000 5.202735 2.518895 5.373765 3.025631 3.680074 1.403772 6.584590 6.044551 5.960277 2.406775 7.475392 0.000000 8.873143 8.363612 10.030629 6.226648 3.989260 4.143512 2.387009 6.777210 6.918456 2.793559 4.845593 5.089784 5.062837 3.732494 6.179128 2.408817 1.366317 5.560830 6.645428 1.405325 7.247305 0.000000 2.373773 2.377643 2.374498 5.075663 4.152230 6.156791 5.836618 10.492781 9.017495 6.573269 3.785031 7.299405 4.862132 4.336054 2.426020 7.967726 6.650803 8.208545 1.391481 8.583297 2.771264 7.996525 0.000000 4.416271 4.744809 4.156950 4.132190 5.107405 5.821325 6.181260 9.399134 7.594416 6.566055 3.797636 6.699961 4.380069 4.842689 2.432632 7.958151 7.245274 7.279261 2.781108 8.813340 1.391669 8.501425 2.397727 0.000000 3.198638 3.615222 2.787015 5.086436 5.112248 6.566297 6.587197 10.520959 8.826606 7.168242 4.305702 7.568665 5.154480 5.121338 2.821807 8.581024 7.519949 8.313809 2.424552 9.318226 2.416965 8.844650 1.394564 1.390981 0.000000 11.518929 10.884037 11.813208 4.771312 7.444218 3.646559 5.365966 1.335456 2.719602 4.057318 5.949469 2.541395 4.725833 6.301849 7.170880 3.663593 6.172651 1.392252 8.400488 4.782096 7.349666 5.965504 9.569729 8.668596 9.703747 0.000000 9.940366 9.620391 10.237553 3.315962 6.392233 3.053379 4.820210 2.729946 1.333785 3.822962 4.622223 2.544424 3.472404 5.266093 5.572526 4.175611 5.868614 1.398722 6.932174 5.362986 5.443742 6.129847 7.945860 6.694796 7.858302 2.363858 0.000000 1.359906 1.353845 1.355659 6.458012 4.831780 7.358846 6.763158 11.851538 10.458500 7.634913 5.002920 8.546266 6.160252 5.284757 3.795472 8.983418 7.386482 9.545074 2.499072 9.461517 4.273135 8.732736 1.502473 3.775222 2.504234 10.881232 9.364446 0.000000 12.106518 11.840693 12.488995 5.555818 8.294757 4.965872 6.489922 1.334176 1.336581 5.404063 6.783934 4.184795 5.673587 7.224040 7.799706 5.197776 7.269940 2.675124 9.150620 6.155360 7.650621 7.156549 10.179987 8.863078 10.066155 2.262574 2.269297 11.594005 0.000000 9.877862 8.873776 10.034202 3.576918 5.942498 2.102392 3.953962 3.985710 4.550174 2.656406 4.458888 1.091574 3.296676 4.791957 5.734528 2.676946 4.916784 2.157894 6.723490 3.978576 6.271125 4.961238 7.959997 7.587925 8.355179 2.651790 3.441199 9.108004 4.689508 0.000000 9.140384 8.227573 9.056357 2.152325 5.879354 2.049900 4.361307 4.367339 4.130117 3.278534 3.844068 1.089163 2.450308 4.671998 4.812878 3.905398 5.602877 2.138608 5.932883 5.268543 5.042078 6.010067 7.001947 6.273951 7.164971 3.203256 2.880458 8.272970 4.661804 1.764054 0.000000 10.270167 9.504209 10.856469 4.850613 5.671359 2.697633 3.362637 3.813207 4.637875 2.159752 4.920601 2.546444 4.148134 4.698540 6.382894 1.077211 3.820976 2.752119 7.323149 2.130267 7.072662 3.387715 8.666562 8.459141 9.184233 2.786402 3.835904 9.750508 4.558656 2.152099 3.607573 0.000000 6.834179 6.529587 8.188709 5.896713 2.127579 4.383310 2.049043 8.043977 7.584228 3.305936 3.865481 5.724819 4.677497 2.474978 4.862443 3.820386 1.080982 6.393674 5.017375 3.397709 6.048427 2.173720 6.271584 7.119650 7.228876 7.180731 6.672708 6.850193 8.164514 5.874951 6.402579 4.896787 0.000000 3.279064 2.465323 3.919786 4.644725 2.438839 4.936772 4.140931 9.596962 8.501948 5.037689 2.717200 6.234284 3.981406 2.737643 2.156387 6.345595 4.809921 7.302617 1.080075 6.801996 3.392157 6.131570 2.139778 3.861035 3.395890 8.561809 7.331113 2.684710 9.500530 6.697166 6.164413 7.149938 4.419127 0.000000 10.812541 10.157613 11.773729 6.831010 5.914563 4.559280 3.838840 5.656418 6.512610 3.400497 6.140792 4.894505 5.863669 5.357413 7.600774 2.128884 3.367714 5.071998 8.283002 1.083441 8.514382 2.165712 9.665037 9.864006 10.394451 4.959440 5.914203 10.532511 6.342841 4.474681 5.940445 2.449501 4.315713 7.868234 0.000000 5.971174 6.015464 6.013779 2.411296 4.667152 4.120894 4.947301 7.274629 5.462090 5.005520 2.730232 4.854845 2.776189 3.970192 2.152873 6.310293 6.154934 5.227609 3.389123 7.300961 1.080536 7.242156 3.851679 2.140973 3.390261 6.604014 4.559882 5.353634 6.722995 5.845591 4.515041 6.673663 6.314229 4.291845 8.289857 0.000000 9.345285 8.904731 10.646031 7.282817 4.588334 5.223398 3.358957 7.618832 7.831255 3.874095 5.779199 6.153394 6.104626 4.562942 7.039800 3.397749 2.121840 6.573698 7.386811 2.178531 8.140758 1.080949 8.701699 9.347193 9.610022 6.884643 7.122320 9.321166 8.008653 5.976459 7.083644 4.295243 2.522016 6.794840 2.524032 8.185648 0.000000 5.228102 5.701464 4.817264 4.599316 6.089020 6.472087 7.031769 9.622074 7.673129 7.308499 4.662503 7.204624 5.045629 5.767730 3.409389 8.667192 8.127448 7.629339 3.864912 9.581180 2.144983 9.344502 3.383156 1.083832 2.146862 8.998156 6.901269 4.648339 8.975662 8.153195 6.714109 9.088674 8.047367 4.944859 10.608161 2.458398 10.209896 0.000000 3.281017 3.948136 2.492699 6.067602 6.090062 7.633981 7.655061 11.506904 9.745861 8.250819 5.388242 8.599106 6.211356 6.176418 3.904367 9.663617 8.554475 9.323902 3.403636 10.392222 3.402181 9.889868 2.153717 2.157510 1.082599 10.715956 8.821646 2.708066 11.008292 9.391164 8.147120 10.262249 8.212607 4.284994 11.469813 4.288323 10.629425 2.486462 0.000000 11.951268 11.150350 12.217478 5.300153 7.761169 3.950156 5.574500 2.063727 3.808072 4.222550 6.383120 2.775087 5.177174 6.635192 7.672530 3.594312 6.284780 2.162234 8.812840 4.635346 7.990229 5.930147 10.031730 9.323618 10.275314 1.089123 3.370419 11.273373 3.240499 2.432799 3.455951 2.562991 7.337224 8.865920 4.668038 7.330915 6.806429 9.724898 11.302984 0.000000 9.011290 8.783489 9.274244 2.574804 5.811026 2.888194 4.578555 3.815126 2.069360 3.802204 3.898549 2.771118 2.841518 4.714557 4.667988 4.495837 5.732251 2.162321 6.056723 5.676090 4.411611 6.229630 6.990169 5.633598 6.825873 3.364401 1.085658 8.437564 3.248772 3.822107 2.881489 4.381009 6.407962 6.557136 6.378989 3.493700 7.240477 5.822047 7.771494 4.296819 0.000000 12.956054 12.794064 13.377071 6.539382 9.188151 6.017002 7.429460 2.063379 2.065191 6.397108 7.743097 5.270274 6.681949 8.159634 8.709704 6.130057 8.135955 3.760594 10.072735 6.979857 8.481088 7.966996 11.062980 9.643134 10.883538 3.239704 3.244047 12.491406 1.085483 5.754095 5.726007 5.495636 9.007460 10.454031 7.081900 7.517775 8.754419 9.679947 11.795521 4.117464 4.124996 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9984,.6099,-.936;5.4174,1.0038,1.1202;6.517,-.8093,.6247;-.6158,-1.8002,.9602;1.3148,2.1237,-.8631;-1.7985,.1459,.8156;-.9076,2.0407,-.2167;-6.231,-1.3957,-.0394;-4.5136,-2.4663,-1.3056;-1.9731,1.4056,.3588;.5331,.0595,.0377;-2.8909,-.5522,1.5187;-.5791,-.6263,.6099;.4644,1.4006,-.3756;1.8153,-.6669,-.1358;-3.2023,2.1014,.44;-1.0169,3.3165,-.69;-3.9346,-1.1259,.591;3.0358,-.0251,.119;-3.3062,3.3854,-.0407;1.8472,-2.0048,-.5594;-2.1897,4.0138,-.6181;4.2391,-.7062,-.0375;3.0554,-2.6759,-.722;4.262,-2.0343,-.4624;-5.2951,-.8879,.7666;-3.5958,-1.9511,-.4863;5.5333,.0199,.1975;-5.7868,-2.1587,-1.0397;-3.3413,.1282,2.2437;-2.4066,-1.3576,2.0691;-4.0639,1.61,.8603;-.0967,3.696,-1.1117;3.0481,1.0064,.439;-4.2553,3.904,.0233;.92,-2.5254,-.7515;-2.2397,5.0216,-1.0059;3.054,-3.7087,-1.0508;5.2047,-2.5536,-.579;-5.6504,-.2669,1.5877;-2.5583,-2.2046,-.6809;-6.5368,-2.5735,-1.7058; 0.3276681 0.0837781 0.0707832 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= 716 RedAO= T EigKep= 1.22D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.95D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.38994431116 -1439.38994431113 0.000000000036 -1439.38994431 2 1.433988572111e+03 -8.661428469615e+03 3.141235423396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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. PT592.700S Fri Nov 3 18:26:18 2023 -24.70214 -24.70199 -24.69674 -19.11328 -19.10965 -14.44134 -14.41152 -14.34520 -14.34305 -10.41858 -10.33158 -10.30250 -10.30208 -10.27341 -10.26184 -10.25795 -10.25271 -10.25257 -10.24728 -10.24373 -10.23480 -10.22873 -10.19651 -10.19596 -10.19556 -10.18404 -10.18220 -10.17899 -10.17832 -1.30557 -1.21999 -1.21451 -1.09370 -1.06845 -1.03903 -1.01593 -0.98427 -0.91795 -0.88573 -0.87548 -0.85330 -0.82295 -0.81884 -0.78026 -0.76077 -0.74890 -0.70677 -0.70421 -0.69706 -0.68948 -0.67177 -0.66397 -0.62888 -0.62672 -0.59693 -0.59214 -0.58399 -0.57807 -0.56808 -0.56279 -0.55549 -0.55108 -0.53041 -0.52664 -0.51785 -0.50835 -0.50066 -0.48869 -0.47269 -0.46839 -0.46548 -0.46290 -0.45784 -0.45530 -0.45037 -0.44855 -0.44465 -0.44070 -0.43666 -0.42992 -0.42659 -0.42556 -0.41938 -0.41536 -0.41121 -0.40353 -0.40089 -0.37635 -0.36973 -0.36418 -0.35515 -0.35176 -0.34532 -0.32939 -0.31191 -0.30312 -0.28747 -0.28394 -0.28116 -0.27756 -0.26208 -0.22297 -0.11031 -0.07450 -0.07117 -0.06202 -0.02927 -0.02802 -0.02451 -0.01825 -0.00892 -0.00212 0.00451 0.01094 0.01639 0.02131 0.02672 0.03018 0.03436 0.03865 0.04270 0.04494 0.04958 0.05277 0.05683 0.05928 0.06200 0.06292 0.06441 0.07121 0.07237 0.07692 0.08078 0.08636 0.08825 0.09099 0.09187 0.09903 0.10308 0.10482 0.10615 0.10842 0.11204 0.11501 0.11817 0.11906 0.12188 0.12501 0.12799 0.13093 0.13353 0.13684 0.13831 0.14025 0.14383 0.14667 0.14919 0.15041 0.15587 0.15611 0.15865 0.15982 0.16056 0.16311 0.16820 0.16926 0.17371 0.17702 0.18044 0.18337 0.18388 0.18464 0.18901 0.19187 0.19441 0.19574 0.19964 0.20108 0.20372 0.20674 0.20929 0.21233 0.21345 0.21581 0.21677 0.21818 0.22171 0.22371 0.22473 0.22799 0.23144 0.23213 0.23636 0.23868 0.23979 0.24038 0.24635 0.25035 0.25234 0.25269 0.25422 0.25841 0.26092 0.26449 0.26597 0.26772 0.26972 0.27252 0.27377 0.27642 0.28290 0.28482 0.28640 0.28693 0.29154 0.29551 0.29902 0.29985 0.30401 0.30864 0.31113 0.31597 0.31776 0.31868 0.32384 0.32662 0.32819 0.33327 0.33798 0.34004 0.34361 0.34721 0.35055 0.35305 0.35858 0.36178 0.36598 0.36647 0.37177 0.37344 0.37761 0.38102 0.38526 0.38950 0.39104 0.39629 0.39931 0.40564 0.40967 0.41456 0.42214 0.42503 0.44122 0.44305 0.44918 0.45853 0.46262 0.46460 0.47238 0.47650 0.47928 0.48123 0.49397 0.49821 0.49978 0.50724 0.50925 0.51348 0.52161 0.52946 0.53477 0.53845 0.54120 0.54977 0.55652 0.56062 0.56857 0.57223 0.57484 0.57936 0.58599 0.59004 0.59243 0.59465 0.60889 0.61410 0.61940 0.62241 0.62878 0.63083 0.63338 0.63802 0.64467 0.65001 0.65438 0.65629 0.66213 0.66626 0.67000 0.67379 0.67767 0.68403 0.68707 0.69294 0.70086 0.70427 0.70517 0.71314 0.71521 0.72457 0.72557 0.73061 0.73153 0.74059 0.74476 0.75044 0.75380 0.75659 0.76479 0.76807 0.76901 0.77376 0.78001 0.79064 0.79409 0.79581 0.81184 0.81614 0.81948 0.83070 0.83509 0.83919 0.84728 0.85672 0.85828 0.86567 0.86960 0.87550 0.87899 0.88760 0.89488 0.90198 0.91151 0.91617 0.92142 0.92766 0.93165 0.93582 0.94480 0.94791 0.95020 0.95562 0.96208 0.96707 0.96989 0.97271 0.97769 0.98395 1.00529 1.01160 1.02175 1.02606 1.03146 1.04274 1.04885 1.05331 1.06160 1.06703 1.07044 1.07643 1.08071 1.08927 1.09729 1.10269 1.10525 1.11146 1.11668 1.13093 1.13732 1.14243 1.15230 1.15919 1.17124 1.17680 1.18436 1.20008 1.20868 1.22910 1.23399 1.23763 1.25832 1.26974 1.27331 1.29639 1.30177 1.32461 1.33672 1.34213 1.34718 1.35771 1.36490 1.37107 1.38493 1.38745 1.39233 1.41404 1.43447 1.43708 1.44357 1.44860 1.45410 1.46108 1.46354 1.46936 1.47753 1.48553 1.48845 1.49264 1.50323 1.50980 1.51717 1.52120 1.52426 1.52845 1.52917 1.53968 1.54137 1.54882 1.55126 1.56007 1.56569 1.57015 1.57627 1.57911 1.58623 1.59772 1.59949 1.60954 1.61473 1.62641 1.64839 1.65786 1.65830 1.66951 1.67845 1.68840 1.69298 1.70081 1.70927 1.71369 1.72345 1.73039 1.73178 1.74596 1.75716 1.75984 1.77248 1.77731 1.77972 1.78494 1.79012 1.80160 1.80239 1.81530 1.82639 1.83532 1.84383 1.84885 1.86051 1.86797 1.87152 1.88364 1.89064 1.90232 1.91022 1.92183 1.93233 1.94043 1.94595 1.95620 1.96116 1.96687 1.97966 1.98335 1.99153 2.00336 2.00670 2.01342 2.02552 2.03479 2.04765 2.05944 2.06913 2.08365 2.08449 2.09806 2.10695 2.11565 2.12989 2.14893 2.14982 2.15707 2.17041 2.18110 2.19157 2.19944 2.21113 2.23906 2.24487 2.25574 2.27206 2.28210 2.29840 2.31094 2.31433 2.33901 2.35044 2.36900 2.37343 2.38536 2.39794 2.40749 2.41444 2.42340 2.43286 2.44264 2.46087 2.46276 2.48373 2.48979 2.51357 2.53101 2.57543 2.57909 2.58673 2.59619 2.62567 2.65573 2.65741 2.66343 2.66864 2.66947 2.68231 2.68830 2.70256 2.70408 2.71462 2.72051 2.72294 2.73420 2.74302 2.74855 2.76396 2.77508 2.78016 2.79256 2.80269 2.80397 2.80782 2.81041 2.81678 2.82224 2.82858 2.83880 2.84415 2.85878 2.86007 2.86433 2.87469 2.87845 2.88525 2.89345 2.89605 2.90592 2.91198 2.92483 2.93074 2.93906 2.94363 2.94910 2.95374 2.97425 2.97592 2.98856 2.99784 3.00504 3.01396 3.02286 3.04433 3.05680 3.08349 3.11821 3.18793 3.20722 3.21566 3.23469 3.26669 3.27669 3.31391 3.32999 3.35976 3.36463 3.37045 3.38504 3.39724 3.40598 3.43573 3.45564 3.49633 3.50978 3.52543 3.53365 3.56489 3.57156 3.59344 3.60244 3.60727 3.63596 3.64256 3.66011 3.67031 3.71530 3.73160 3.75415 3.75921 3.76423 3.77219 3.78274 3.79432 3.79728 3.80153 3.80676 3.85427 3.85707 3.89927 3.91373 3.92678 3.93259 3.93748 3.93991 3.97234 3.97925 3.99156 4.00933 4.03283 4.09502 4.12094 4.14872 4.16652 4.17447 4.18574 4.21510 4.26476 4.28623 4.36994 4.40064 4.42945 4.48464 4.71580 4.85366 4.86139 4.86986 4.92155 4.93114 4.94956 5.07585 5.08237 5.12461 5.25175 5.25600 5.30732 5.32954 5.80340 5.82340 6.34344 6.36475 6.38104 6.40609 6.41329 6.43256 6.48134 6.73915 6.75497 23.51800 23.62626 23.67246 23.74433 23.80208 23.85250 23.89009 23.91165 23.92331 23.94527 23.95435 23.96682 23.97421 24.03629 24.06155 24.07401 24.07963 24.09863 24.12760 24.18860 35.52552 35.59146 35.60939 35.63363 50.05261 50.07826 66.77144 66.78149 66.83290 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 40 41 42 F F F O O N N N N C C C C C 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 -0.069413 -0.122465 -0.123911 -0.252085 -0.276551 0.236595 0.074920 -0.048662 -0.073295 -0.335913 0.904124 -0.860551 -1.171237 -0.794380 1.474696 0.445356 0.395281 0.807479 -0.241143 -0.525099 -0.148362 -0.307643 -0.486622 -0.674201 -0.347793 -0.379302 -0.102708 0.915809 -0.010558 0.172216 0.242963 0.137031 0.203549 0.153981 0.155719 0.146984 0.153767 0.127240 0.141148 0.132026 0.179011 0.152001 -0.00000 -8.4076 4.5583 1.2738 9.6482 -188.5879 -150.7013 -167.0128 -26.5386 -7.3297 1.6736 -19.8205 18.0660 1.7545 -26.5386 -7.3297 1.6736 -6.2298 92.0230 22.1860 0.9231 29.7288 13.4666 10.0935 8.7039 -20.3632 17.6920 -15394.1825 -3235.6961 -711.0333 -357.6015 -26.9870 -275.7850 -86.5718 -2.6352 -30.6938 -2674.8804 -2371.5396 -748.9813 78.2657 3.5508 11.0943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-11-03T00:00:00.000 0 Wavefunction Triflumezopyrim CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.3899443 RMSD=4.292e-09 Dipole=-3.2947829,-1.7881368,-0.5965388 Quadrupole=-15.0189068,13.5259348,1.492972,19.273068,6.2999149,1.9152556 PG=C01 [X(C20H13F3N4O2)] 0 5.9113391569 -0.5943295694 0.9218179062 0 5.3395788474 -0.8948517269 -1.1526073286 0 6.4260586924 0.8997669814 -0.5687283852 0 -0.7117410862 1.8615384295 -0.8827188839 0 1.2376341791 -2.1317303804 0.7613026644 0 -1.882587214 -0.0965243533 -0.8337796104 0 -0.983156848 -2.0321880109 0.1115501519 0 -6.3275253423 1.3760903053 0.0767607727 0 -4.6210196542 2.3965518732 1.397991036 0 -2.0507546519 -1.3772657973 -0.437228869 0 0.4458204611 -0.0323843351 -0.0443832163 0 -2.977024471 0.6271500899 -1.5072449165 0 -0.6687670049 0.6726733014 -0.5877729515 0 0.3842349819 -1.3918165034 0.3052931663 0 1.72293845 0.6929117404 0.167530519 0 -3.2752806591 -2.0759970254 -0.5553802404 0 -1.0859455315 -3.3294216109 0.5241451452 0 -4.0274061999 1.1502112791 -0.5573483622 0 2.9482662956 0.0712743823 -0.1127057152 0 -3.3726638042 -3.3818375208 -0.1358957325 0 1.7449354128 2.0096760187 0.6535587397 0 -2.254087712 -4.0297392779 0.4154201952 0 4.1466611081 0.7517073053 0.0798599393 0 2.9484342522 2.679772196 0.8518147642 0 4.1598443466 2.0584823041 0.5666593592 0 -5.3857708308 0.9123708176 -0.7487729954 0 -3.6973374131 1.9260581538 0.5586885777 0 5.4461757191 0.0454097057 -0.1843922115 0 -5.8913911738 2.0939114151 1.113363328 0 -3.4207437742 -0.0212464284 -2.2650235223 0 -2.4960475431 1.4605087623 -2.0175886176 0 -4.1385140518 -1.570721366 -0.9552662826 0 -0.1648110209 -3.7226395939 0.9308553037 0 2.9680765112 -0.9439627794 -0.4807581094 0 -4.3182757559 -3.9026817203 -0.2274590613 0 0.8138654992 2.5149513962 0.8665445571 0 -2.2990265032 -5.0548807315 0.7552971384 0 2.9393914265 3.6959418907 1.228654746 0 5.098905936 2.577504431 0.71088428 0 -5.7344499199 0.3284693217 -1.5994608969 0 -2.6620200818 2.176478795 0.7685950198 0 -6.6461725203 2.4724129637 1.7955031919 Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9113,-.5943,.9218;5.3396,-.8949,-1.1526;6.4261,.8998,-.5687;-.7117,1.8615,-.8827;1.2376,-2.1317,.7613;-1.8826,-.0965,-.8338;-.9832,-2.0322,.1115;-6.3275,1.3761,.0768;-4.621,2.3966,1.398;-2.0508,-1.3773,-.4372;.4458,-.0324,-.0444;-2.977,.6271,-1.5072;-.6688,.6727,-.5878;.3842,-1.3918,.3053;1.7229,.6929,.1675;-3.2753,-2.076,-.5554;-1.0859,-3.3294,.5241;-4.0274,1.1502,-.5573;2.9483,.0713,-.1127;-3.3727,-3.3818,-.1359;1.7449,2.0097,.6536;-2.2541,-4.0297,.4154;4.1467,.7517,.0799;2.9484,2.6798,.8518;4.1598,2.0585,.5667;-5.3858,.9124,-.7488;-3.6973,1.9261,.5587;5.4462,.0454,-.1844;-5.8914,2.0939,1.1134;-3.4207,-.0212,-2.265;-2.496,1.4605,-2.0176;-4.1385,-1.5707,-.9553;-.1648,-3.7226,.9309;2.9681,-.944,-.4808;-4.3183,-3.9027,-.2275;.8139,2.515,.8665;-2.299,-5.0549,.7553;2.9394,3.6959,1.2287;5.0989,2.5775,.7109;-5.7344,.3285,-1.5995;-2.662,2.1765,.7686;-6.6462,2.4724,1.7955; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF5/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Triflumezopyrim CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2646.8606376233 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0461078260 0.000000 2.172663 0.000000 2.172323 2.177616 0.000000 7.290599 6.654998 7.209146 0.000000 4.922691 4.692427 6.154568 4.738045 0.000000 8.004700 7.273147 8.372362 2.281948 4.052423 0.000000 7.089291 6.547413 7.997225 4.027821 2.316031 2.334399 0.000000 12.425236 11.949470 12.778789 5.717805 8.366902 4.770236 6.338757 0.000000 10.959138 10.795944 11.320172 4.557448 7.431994 4.323799 5.873901 2.387290 0.000000 8.115105 7.440532 8.778299 3.532884 3.580390 1.351233 1.367423 5.112330 4.920975 0.000000 5.578640 5.091255 6.075121 2.372699 2.383978 2.459419 2.462825 6.919298 5.801124 2.862852 0.000000 9.294911 8.462160 9.453735 2.654290 5.524588 1.474806 3.697037 3.780984 3.778081 2.453690 3.780320 0.000000 6.868912 6.235094 7.098485 1.225659 3.649527 1.457924 2.811435 5.740901 4.747138 2.476854 1.426423 2.485066 0.000000 5.618271 5.189208 6.520652 3.632748 1.218075 2.848465 1.522292 7.263695 6.371679 2.545727 1.405035 4.319674 2.483646 0.000000 4.446194 4.164594 4.764893 2.897650 2.926891 3.824349 3.840866 8.079910 6.682980 4.346508 1.483911 4.989875 2.508216 2.481370 0.000000 9.421860 8.715939 10.147479 4.709891 4.701400 2.436270 2.387582 4.651097 5.062644 1.414796 4.275987 2.881320 3.788159 3.821115 5.759483 0.000000 7.523355 7.072906 8.689684 5.391230 2.624830 3.595862 1.365143 7.058056 6.785803 2.380338 3.679672 4.832927 4.174585 2.442057 4.918960 2.744018 0.000000 10.198530 9.606093 10.456471 3.406683 6.342762 2.496200 4.454497 2.396594 2.393553 3.210875 4.655257 1.509701 3.392554 5.164168 5.813866 3.312720 5.467077 0.000000 3.208281 2.780858 3.604081 4.146519 2.922907 4.887254 4.464407 9.369032 8.061216 5.214767 2.505524 6.112512 3.697337 2.981546 1.402282 6.598430 5.314619 7.072610 0.000000 9.750983 9.117125 10.702077 5.927162 4.860307 3.674323 2.755454 5.604847 6.107453 2.420032 5.080161 4.255480 4.894314 4.274239 6.531524 1.375016 2.380647 4.598454 7.202685 0.000000 4.920541 4.961852 4.963748 2.901267 4.173753 4.450525 4.906417 8.117804 6.421000 5.202735 2.518895 5.373765 3.025631 3.680074 1.403772 6.584590 6.044551 5.960277 2.406775 7.475392 0.000000 8.873143 8.363612 10.030629 6.226648 3.989260 4.143512 2.387009 6.777210 6.918456 2.793559 4.845593 5.089784 5.062837 3.732494 6.179128 2.408817 1.366317 5.560830 6.645428 1.405325 7.247305 0.000000 2.373773 2.377643 2.374498 5.075663 4.152230 6.156791 5.836618 10.492781 9.017495 6.573269 3.785031 7.299405 4.862132 4.336054 2.426020 7.967726 6.650803 8.208545 1.391481 8.583297 2.771264 7.996525 0.000000 4.416271 4.744809 4.156950 4.132190 5.107405 5.821325 6.181260 9.399134 7.594416 6.566055 3.797636 6.699961 4.380069 4.842689 2.432632 7.958151 7.245274 7.279261 2.781108 8.813340 1.391669 8.501425 2.397727 0.000000 3.198638 3.615222 2.787015 5.086436 5.112248 6.566297 6.587197 10.520959 8.826606 7.168242 4.305702 7.568665 5.154480 5.121338 2.821807 8.581024 7.519949 8.313809 2.424552 9.318226 2.416965 8.844650 1.394564 1.390981 0.000000 11.518929 10.884037 11.813208 4.771312 7.444218 3.646559 5.365966 1.335456 2.719602 4.057318 5.949469 2.541395 4.725833 6.301849 7.170880 3.663593 6.172651 1.392252 8.400488 4.782096 7.349666 5.965504 9.569729 8.668596 9.703747 0.000000 9.940366 9.620391 10.237553 3.315962 6.392233 3.053379 4.820210 2.729946 1.333785 3.822962 4.622223 2.544424 3.472404 5.266093 5.572526 4.175611 5.868614 1.398722 6.932174 5.362986 5.443742 6.129847 7.945860 6.694796 7.858302 2.363858 0.000000 1.359906 1.353845 1.355659 6.458012 4.831780 7.358846 6.763158 11.851538 10.458500 7.634913 5.002920 8.546266 6.160252 5.284757 3.795472 8.983418 7.386482 9.545074 2.499072 9.461517 4.273135 8.732736 1.502473 3.775222 2.504234 10.881232 9.364446 0.000000 12.106518 11.840693 12.488995 5.555818 8.294757 4.965872 6.489922 1.334176 1.336581 5.404063 6.783934 4.184795 5.673587 7.224040 7.799706 5.197776 7.269940 2.675124 9.150620 6.155360 7.650621 7.156549 10.179987 8.863078 10.066155 2.262574 2.269297 11.594005 0.000000 9.877862 8.873776 10.034202 3.576918 5.942498 2.102392 3.953962 3.985710 4.550174 2.656406 4.458888 1.091574 3.296676 4.791957 5.734528 2.676946 4.916784 2.157894 6.723490 3.978576 6.271125 4.961238 7.959997 7.587925 8.355179 2.651790 3.441199 9.108004 4.689508 0.000000 9.140384 8.227573 9.056357 2.152325 5.879354 2.049900 4.361307 4.367339 4.130117 3.278534 3.844068 1.089163 2.450308 4.671998 4.812878 3.905398 5.602877 2.138608 5.932883 5.268543 5.042078 6.010067 7.001947 6.273951 7.164971 3.203256 2.880458 8.272970 4.661804 1.764054 0.000000 10.270167 9.504209 10.856469 4.850613 5.671359 2.697633 3.362637 3.813207 4.637875 2.159752 4.920601 2.546444 4.148134 4.698540 6.382894 1.077211 3.820976 2.752119 7.323149 2.130267 7.072662 3.387715 8.666562 8.459141 9.184233 2.786402 3.835904 9.750508 4.558656 2.152099 3.607573 0.000000 6.834179 6.529587 8.188709 5.896713 2.127579 4.383310 2.049043 8.043977 7.584228 3.305936 3.865481 5.724819 4.677497 2.474978 4.862443 3.820386 1.080982 6.393674 5.017375 3.397709 6.048427 2.173720 6.271584 7.119650 7.228876 7.180731 6.672708 6.850193 8.164514 5.874951 6.402579 4.896787 0.000000 3.279064 2.465323 3.919786 4.644725 2.438839 4.936772 4.140931 9.596962 8.501948 5.037689 2.717200 6.234284 3.981406 2.737643 2.156387 6.345595 4.809921 7.302617 1.080075 6.801996 3.392157 6.131570 2.139778 3.861035 3.395890 8.561809 7.331113 2.684710 9.500530 6.697166 6.164413 7.149938 4.419127 0.000000 10.812541 10.157613 11.773729 6.831010 5.914563 4.559280 3.838840 5.656418 6.512610 3.400497 6.140792 4.894505 5.863669 5.357413 7.600774 2.128884 3.367714 5.071998 8.283002 1.083441 8.514382 2.165712 9.665037 9.864006 10.394451 4.959440 5.914203 10.532511 6.342841 4.474681 5.940445 2.449501 4.315713 7.868234 0.000000 5.971174 6.015464 6.013779 2.411296 4.667152 4.120894 4.947301 7.274629 5.462090 5.005520 2.730232 4.854845 2.776189 3.970192 2.152873 6.310293 6.154934 5.227609 3.389123 7.300961 1.080536 7.242156 3.851679 2.140973 3.390261 6.604014 4.559882 5.353634 6.722995 5.845591 4.515041 6.673663 6.314229 4.291845 8.289857 0.000000 9.345285 8.904731 10.646031 7.282817 4.588334 5.223398 3.358957 7.618832 7.831255 3.874095 5.779199 6.153394 6.104626 4.562942 7.039800 3.397749 2.121840 6.573698 7.386811 2.178531 8.140758 1.080949 8.701699 9.347193 9.610022 6.884643 7.122320 9.321166 8.008653 5.976459 7.083644 4.295243 2.522016 6.794840 2.524032 8.185648 0.000000 5.228102 5.701464 4.817264 4.599316 6.089020 6.472087 7.031769 9.622074 7.673129 7.308499 4.662503 7.204624 5.045629 5.767730 3.409389 8.667192 8.127448 7.629339 3.864912 9.581180 2.144983 9.344502 3.383156 1.083832 2.146862 8.998156 6.901269 4.648339 8.975662 8.153195 6.714109 9.088674 8.047367 4.944859 10.608161 2.458398 10.209896 0.000000 3.281017 3.948136 2.492699 6.067602 6.090062 7.633981 7.655061 11.506904 9.745861 8.250819 5.388242 8.599106 6.211356 6.176418 3.904367 9.663617 8.554475 9.323902 3.403636 10.392222 3.402181 9.889868 2.153717 2.157510 1.082599 10.715956 8.821646 2.708066 11.008292 9.391164 8.147120 10.262249 8.212607 4.284994 11.469813 4.288323 10.629425 2.486462 0.000000 11.951268 11.150350 12.217478 5.300153 7.761169 3.950156 5.574500 2.063727 3.808072 4.222550 6.383120 2.775087 5.177174 6.635192 7.672530 3.594312 6.284780 2.162234 8.812840 4.635346 7.990229 5.930147 10.031730 9.323618 10.275314 1.089123 3.370419 11.273373 3.240499 2.432799 3.455951 2.562991 7.337224 8.865920 4.668038 7.330915 6.806429 9.724898 11.302984 0.000000 9.011290 8.783489 9.274244 2.574804 5.811026 2.888194 4.578555 3.815126 2.069360 3.802204 3.898549 2.771118 2.841518 4.714557 4.667988 4.495837 5.732251 2.162321 6.056723 5.676090 4.411611 6.229630 6.990169 5.633598 6.825873 3.364401 1.085658 8.437564 3.248772 3.822107 2.881489 4.381009 6.407962 6.557136 6.378989 3.493700 7.240477 5.822047 7.771494 4.296819 0.000000 12.956054 12.794064 13.377071 6.539382 9.188151 6.017002 7.429460 2.063379 2.065191 6.397108 7.743097 5.270274 6.681949 8.159634 8.709704 6.130057 8.135955 3.760594 10.072735 6.979857 8.481088 7.966996 11.062980 9.643134 10.883538 3.239704 3.244047 12.491406 1.085483 5.754095 5.726007 5.495636 9.007460 10.454031 7.081900 7.517775 8.754419 9.679947 11.795521 4.117464 4.124996 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9984,.6099,-.936;5.4174,1.0038,1.1202;6.517,-.8093,.6247;-.6158,-1.8002,.9602;1.3148,2.1237,-.8631;-1.7985,.1459,.8156;-.9076,2.0407,-.2167;-6.231,-1.3957,-.0394;-4.5136,-2.4663,-1.3056;-1.9731,1.4056,.3588;.5331,.0595,.0377;-2.8909,-.5522,1.5187;-.5791,-.6263,.6099;.4644,1.4006,-.3756;1.8153,-.6669,-.1358;-3.2023,2.1014,.44;-1.0169,3.3165,-.69;-3.9346,-1.1259,.591;3.0358,-.0251,.119;-3.3062,3.3854,-.0407;1.8472,-2.0048,-.5594;-2.1897,4.0138,-.6181;4.2391,-.7062,-.0375;3.0554,-2.6759,-.722;4.262,-2.0343,-.4624;-5.2951,-.8879,.7666;-3.5958,-1.9511,-.4863;5.5333,.0199,.1975;-5.7868,-2.1587,-1.0397;-3.3413,.1282,2.2437;-2.4066,-1.3576,2.0691;-4.0639,1.61,.8603;-.0967,3.696,-1.1117;3.0481,1.0064,.439;-4.2553,3.904,.0233;.92,-2.5254,-.7515;-2.2397,5.0216,-1.0059;3.054,-3.7087,-1.0508;5.2047,-2.5536,-.579;-5.6504,-.2669,1.5877;-2.5583,-2.2046,-.6809;-6.5368,-2.5735,-1.7058; 0.3276681 0.0837781 0.0707832 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= 716 RedAO= T EigKep= 1.22D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.95D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.38994431116 -1439.38994431 1 1.433988571774e+03 -8.661428467952e+03 3.141235422069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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 2.6247 472.37 0.1521 0.000 102 103 0.70374 -1439.29348733 2 Singlet-A 3.4909 355.17 0.0240 0.000 102 104 -0.14581 102 105 0.67792 3 Singlet-A 3.5545 348.80 0.0002 0.000 102 104 0.69023 102 105 0.14695 4 Singlet-A 3.6493 339.75 0.0019 0.000 101 103 0.70090 5 Singlet-A 3.8987 318.02 0.0005 0.000 102 106 0.70062 6 Singlet-A 3.9539 313.57 0.0081 0.000 96 103 -0.12609 97 103 0.34738 98 103 -0.23611 99 103 0.15756 100 103 0.51799 7 Singlet-A 4.0783 304.01 0.0007 0.000 96 103 0.10497 97 103 -0.37273 98 103 0.26623 99 103 -0.21357 100 103 0.44659 100 104 0.14498 8 Singlet-A 4.1221 300.78 0.0042 0.000 97 103 -0.26874 99 103 0.62733 9 Singlet-A 4.1854 296.23 0.0595 0.000 97 103 0.32440 98 103 0.46579 99 103 0.13805 99 104 -0.14708 100 104 0.30118 102 109 -0.10534 10 Singlet-A 4.2021 295.05 0.0064 0.000 97 103 -0.15959 98 103 -0.32780 98 104 0.13912 99 104 -0.24096 100 103 -0.12001 100 104 0.50248 PT23199.200S Fri Nov 3 19:14:48 2023 -24.70214 -24.70199 -24.69674 -19.11328 -19.10965 -14.44134 -14.41152 -14.34520 -14.34305 -10.41858 -10.33158 -10.30250 -10.30208 -10.27341 -10.26184 -10.25795 -10.25271 -10.25257 -10.24728 -10.24373 -10.23480 -10.22873 -10.19651 -10.19596 -10.19556 -10.18404 -10.18220 -10.17899 -10.17832 -1.30557 -1.21999 -1.21451 -1.09370 -1.06845 -1.03903 -1.01593 -0.98427 -0.91795 -0.88573 -0.87548 -0.85330 -0.82295 -0.81884 -0.78026 -0.76077 -0.74890 -0.70677 -0.70421 -0.69706 -0.68948 -0.67177 -0.66397 -0.62888 -0.62672 -0.59693 -0.59214 -0.58399 -0.57807 -0.56808 -0.56279 -0.55549 -0.55108 -0.53041 -0.52664 -0.51785 -0.50835 -0.50066 -0.48869 -0.47269 -0.46839 -0.46548 -0.46290 -0.45784 -0.45530 -0.45037 -0.44855 -0.44465 -0.44070 -0.43666 -0.42992 -0.42659 -0.42556 -0.41938 -0.41536 -0.41121 -0.40353 -0.40089 -0.37635 -0.36973 -0.36418 -0.35515 -0.35176 -0.34532 -0.32939 -0.31191 -0.30312 -0.28747 -0.28394 -0.28116 -0.27756 -0.26208 -0.22297 -0.11031 -0.07450 -0.07117 -0.06202 -0.02927 -0.02802 -0.02451 -0.01825 -0.00892 -0.00212 0.00451 0.01094 0.01639 0.02131 0.02672 0.03018 0.03436 0.03865 0.04270 0.04494 0.04958 0.05277 0.05683 0.05928 0.06200 0.06292 0.06441 0.07121 0.07237 0.07692 0.08078 0.08636 0.08825 0.09099 0.09187 0.09903 0.10308 0.10482 0.10615 0.10842 0.11204 0.11501 0.11817 0.11906 0.12188 0.12501 0.12799 0.13093 0.13353 0.13684 0.13831 0.14025 0.14383 0.14667 0.14919 0.15041 0.15587 0.15611 0.15865 0.15982 0.16056 0.16311 0.16820 0.16926 0.17371 0.17702 0.18044 0.18337 0.18388 0.18464 0.18901 0.19187 0.19441 0.19574 0.19964 0.20108 0.20372 0.20674 0.20929 0.21233 0.21345 0.21581 0.21677 0.21818 0.22171 0.22371 0.22473 0.22799 0.23144 0.23213 0.23636 0.23868 0.23979 0.24038 0.24635 0.25035 0.25234 0.25269 0.25422 0.25841 0.26092 0.26449 0.26597 0.26772 0.26972 0.27252 0.27377 0.27642 0.28290 0.28482 0.28640 0.28693 0.29154 0.29551 0.29902 0.29985 0.30401 0.30864 0.31113 0.31597 0.31776 0.31868 0.32384 0.32662 0.32819 0.33327 0.33798 0.34004 0.34361 0.34721 0.35055 0.35305 0.35858 0.36178 0.36598 0.36647 0.37177 0.37344 0.37761 0.38102 0.38526 0.38950 0.39104 0.39629 0.39931 0.40564 0.40967 0.41456 0.42214 0.42503 0.44122 0.44305 0.44918 0.45853 0.46262 0.46460 0.47238 0.47650 0.47928 0.48123 0.49397 0.49821 0.49978 0.50724 0.50925 0.51348 0.52161 0.52946 0.53477 0.53845 0.54120 0.54977 0.55652 0.56062 0.56857 0.57223 0.57484 0.57936 0.58599 0.59004 0.59243 0.59465 0.60889 0.61410 0.61940 0.62241 0.62878 0.63083 0.63338 0.63802 0.64467 0.65001 0.65438 0.65629 0.66213 0.66626 0.67000 0.67379 0.67767 0.68403 0.68707 0.69294 0.70086 0.70427 0.70517 0.71314 0.71521 0.72457 0.72557 0.73061 0.73153 0.74059 0.74476 0.75044 0.75380 0.75659 0.76479 0.76807 0.76901 0.77376 0.78001 0.79064 0.79409 0.79581 0.81184 0.81614 0.81948 0.83070 0.83509 0.83919 0.84728 0.85672 0.85828 0.86567 0.86960 0.87550 0.87899 0.88760 0.89488 0.90198 0.91151 0.91617 0.92142 0.92766 0.93165 0.93582 0.94480 0.94791 0.95020 0.95562 0.96208 0.96707 0.96989 0.97271 0.97769 0.98395 1.00529 1.01160 1.02175 1.02606 1.03146 1.04274 1.04885 1.05331 1.06160 1.06703 1.07044 1.07643 1.08071 1.08927 1.09729 1.10269 1.10525 1.11146 1.11668 1.13093 1.13732 1.14243 1.15230 1.15919 1.17124 1.17680 1.18436 1.20008 1.20868 1.22910 1.23399 1.23763 1.25832 1.26974 1.27331 1.29639 1.30177 1.32461 1.33672 1.34213 1.34718 1.35771 1.36490 1.37107 1.38493 1.38745 1.39233 1.41404 1.43447 1.43708 1.44357 1.44860 1.45410 1.46108 1.46354 1.46936 1.47753 1.48553 1.48845 1.49264 1.50323 1.50980 1.51717 1.52120 1.52426 1.52845 1.52917 1.53968 1.54137 1.54882 1.55126 1.56007 1.56569 1.57015 1.57627 1.57911 1.58623 1.59772 1.59949 1.60954 1.61473 1.62641 1.64839 1.65786 1.65830 1.66951 1.67845 1.68840 1.69298 1.70081 1.70927 1.71369 1.72345 1.73039 1.73178 1.74596 1.75716 1.75984 1.77248 1.77731 1.77972 1.78494 1.79012 1.80160 1.80239 1.81530 1.82639 1.83532 1.84383 1.84885 1.86051 1.86797 1.87152 1.88364 1.89064 1.90232 1.91022 1.92183 1.93233 1.94043 1.94595 1.95620 1.96116 1.96687 1.97966 1.98335 1.99153 2.00336 2.00670 2.01342 2.02552 2.03479 2.04765 2.05944 2.06913 2.08365 2.08449 2.09806 2.10695 2.11565 2.12989 2.14893 2.14982 2.15707 2.17041 2.18110 2.19157 2.19944 2.21113 2.23906 2.24487 2.25574 2.27206 2.28210 2.29840 2.31094 2.31433 2.33901 2.35044 2.36900 2.37343 2.38536 2.39794 2.40749 2.41444 2.42340 2.43286 2.44264 2.46087 2.46276 2.48373 2.48979 2.51357 2.53101 2.57543 2.57909 2.58673 2.59619 2.62567 2.65573 2.65741 2.66343 2.66864 2.66947 2.68231 2.68830 2.70256 2.70408 2.71462 2.72051 2.72294 2.73420 2.74302 2.74855 2.76396 2.77508 2.78016 2.79256 2.80269 2.80397 2.80782 2.81041 2.81678 2.82224 2.82858 2.83880 2.84415 2.85878 2.86007 2.86433 2.87469 2.87845 2.88525 2.89345 2.89605 2.90592 2.91198 2.92483 2.93074 2.93906 2.94363 2.94910 2.95374 2.97425 2.97592 2.98856 2.99784 3.00504 3.01396 3.02286 3.04433 3.05680 3.08349 3.11821 3.18793 3.20722 3.21566 3.23469 3.26669 3.27669 3.31391 3.32999 3.35976 3.36463 3.37045 3.38504 3.39724 3.40598 3.43573 3.45564 3.49633 3.50978 3.52543 3.53365 3.56489 3.57156 3.59344 3.60244 3.60727 3.63596 3.64256 3.66011 3.67031 3.71530 3.73160 3.75415 3.75921 3.76423 3.77219 3.78274 3.79432 3.79728 3.80153 3.80676 3.85427 3.85707 3.89927 3.91373 3.92678 3.93259 3.93748 3.93991 3.97234 3.97925 3.99156 4.00932 4.03283 4.09502 4.12094 4.14872 4.16652 4.17447 4.18574 4.21510 4.26476 4.28623 4.36994 4.40064 4.42945 4.48464 4.71580 4.85366 4.86139 4.86986 4.92155 4.93114 4.94956 5.07585 5.08237 5.12461 5.25175 5.25600 5.30732 5.32954 5.80340 5.82340 6.34344 6.36475 6.38104 6.40609 6.41329 6.43256 6.48134 6.73915 6.75497 23.51800 23.62626 23.67246 23.74433 23.80208 23.85250 23.89009 23.91165 23.92331 23.94527 23.95435 23.96682 23.97421 24.03629 24.06155 24.07401 24.07963 24.09863 24.12760 24.18860 35.52552 35.59146 35.60939 35.63363 50.05261 50.07826 66.77144 66.78149 66.83290 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 40 41 42 F F F O O N N N N C C C C C 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 -0.069413 -0.122465 -0.123911 -0.252085 -0.276550 0.236595 0.074920 -0.048662 -0.073295 -0.335913 0.904124 -0.860551 -1.171237 -0.794380 1.474696 0.445356 0.395281 0.807479 -0.241143 -0.525099 -0.148362 -0.307643 -0.486622 -0.674201 -0.347792 -0.379302 -0.102708 0.915809 -0.010558 0.172216 0.242963 0.137031 0.203549 0.153981 0.155719 0.146984 0.153767 0.127240 0.141148 0.132026 0.179011 0.152001 -0.00000 -8.4076 4.5583 1.2738 9.6482 -188.5879 -150.7013 -167.0128 -26.5386 -7.3297 1.6736 -19.8205 18.0660 1.7545 -26.5386 -7.3297 1.6736 -6.2298 92.0231 22.1860 0.9231 29.7288 13.4666 10.0935 8.7039 -20.3633 17.6920 -15394.1821 -3235.6961 -711.0333 -357.6014 -26.9870 -275.7850 -86.5718 -2.6352 -30.6938 -2674.8803 -2371.5396 -748.9813 78.2657 3.5508 11.0943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-11-03T00:00:00.000 0 Electronic spectrum TriflumezopyrimCONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.3899443 RMSD=6.221e-09 PG=C01 [X(C20H13F3N4O2)] 0 5.9113391569 -0.5943295694 0.9218179062 0 5.3395788474 -0.8948517269 -1.1526073286 0 6.4260586924 0.8997669814 -0.5687283852 0 -0.7117410862 1.8615384295 -0.8827188839 0 1.2376341791 -2.1317303804 0.7613026644 0 -1.882587214 -0.0965243533 -0.8337796104 0 -0.983156848 -2.0321880109 0.1115501519 0 -6.3275253423 1.3760903053 0.0767607727 0 -4.6210196542 2.3965518732 1.397991036 0 -2.0507546519 -1.3772657973 -0.437228869 0 0.4458204611 -0.0323843351 -0.0443832163 0 -2.977024471 0.6271500899 -1.5072449165 0 -0.6687670049 0.6726733014 -0.5877729515 0 0.3842349819 -1.3918165034 0.3052931663 0 1.72293845 0.6929117404 0.167530519 0 -3.2752806591 -2.0759970254 -0.5553802404 0 -1.0859455315 -3.3294216109 0.5241451452 0 -4.0274061999 1.1502112791 -0.5573483622 0 2.9482662956 0.0712743823 -0.1127057152 0 -3.3726638042 -3.3818375208 -0.1358957325 0 1.7449354128 2.0096760187 0.6535587397 0 -2.254087712 -4.0297392779 0.4154201952 0 4.1466611081 0.7517073053 0.0798599393 0 2.9484342522 2.679772196 0.8518147642 0 4.1598443466 2.0584823041 0.5666593592 0 -5.3857708308 0.9123708176 -0.7487729954 0 -3.6973374131 1.9260581538 0.5586885777 0 5.4461757191 0.0454097057 -0.1843922115 0 -5.8913911738 2.0939114151 1.113363328 0 -3.4207437742 -0.0212464284 -2.2650235223 0 -2.4960475431 1.4605087623 -2.0175886176 0 -4.1385140518 -1.570721366 -0.9552662826 0 -0.1648110209 -3.7226395939 0.9308553037 0 2.9680765112 -0.9439627794 -0.4807581094 0 -4.3182757559 -3.9026817203 -0.2274590613 0 0.8138654992 2.5149513962 0.8665445571 0 -2.2990265032 -5.0548807315 0.7552971384 0 2.9393914265 3.6959418907 1.228654746 0 5.098905936 2.577504431 0.71088428 0 -5.7344499199 0.3284693217 -1.5994608969 0 -2.6620200818 2.176478795 0.7685950198 0 -6.6461725203 2.4724129637 1.7955031919 Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9113,-.5943,.9218;5.3396,-.8949,-1.1526;6.4261,.8998,-.5687;-.7117,1.8615,-.8827;1.2376,-2.1317,.7613;-1.8826,-.0965,-.8338;-.9832,-2.0322,.1115;-6.3275,1.3761,.0768;-4.621,2.3966,1.398;-2.0508,-1.3773,-.4372;.4458,-.0324,-.0444;-2.977,.6271,-1.5072;-.6688,.6727,-.5878;.3842,-1.3918,.3053;1.7229,.6929,.1675;-3.2753,-2.076,-.5554;-1.0859,-3.3294,.5241;-4.0274,1.1502,-.5573;2.9483,.0713,-.1127;-3.3727,-3.3818,-.1359;1.7449,2.0097,.6536;-2.2541,-4.0297,.4154;4.1467,.7517,.0799;2.9484,2.6798,.8518;4.1598,2.0585,.5667;-5.3858,.9124,-.7488;-3.6973,1.9261,.5587;5.4462,.0454,-.1844;-5.8914,2.0939,1.1134;-3.4207,-.0212,-2.265;-2.496,1.4605,-2.0176;-4.1385,-1.5707,-.9553;-.1648,-3.7226,.9309;2.9681,-.944,-.4808;-4.3183,-3.9027,-.2275;.8139,2.515,.8665;-2.299,-5.0549,.7553;2.9394,3.6959,1.2287;5.0989,2.5775,.7109;-5.7344,.3285,-1.5995;-2.662,2.1765,.7686;-6.6462,2.4724,1.7955; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF5/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Triflumezopyrim CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1422 A 1248 A 1248 1825 1422 102 102 2646.8606376233 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0461078260 0.000000 2.172663 0.000000 2.172323 2.177616 0.000000 7.290599 6.654998 7.209146 0.000000 4.922691 4.692427 6.154568 4.738045 0.000000 8.004700 7.273147 8.372362 2.281948 4.052423 0.000000 7.089291 6.547413 7.997225 4.027821 2.316031 2.334399 0.000000 12.425236 11.949470 12.778789 5.717805 8.366902 4.770236 6.338757 0.000000 10.959138 10.795944 11.320172 4.557448 7.431994 4.323799 5.873901 2.387290 0.000000 8.115105 7.440532 8.778299 3.532884 3.580390 1.351233 1.367423 5.112330 4.920975 0.000000 5.578640 5.091255 6.075121 2.372699 2.383978 2.459419 2.462825 6.919298 5.801124 2.862852 0.000000 9.294911 8.462160 9.453735 2.654290 5.524588 1.474806 3.697037 3.780984 3.778081 2.453690 3.780320 0.000000 6.868912 6.235094 7.098485 1.225659 3.649527 1.457924 2.811435 5.740901 4.747138 2.476854 1.426423 2.485066 0.000000 5.618271 5.189208 6.520652 3.632748 1.218075 2.848465 1.522292 7.263695 6.371679 2.545727 1.405035 4.319674 2.483646 0.000000 4.446194 4.164594 4.764893 2.897650 2.926891 3.824349 3.840866 8.079910 6.682980 4.346508 1.483911 4.989875 2.508216 2.481370 0.000000 9.421860 8.715939 10.147479 4.709891 4.701400 2.436270 2.387582 4.651097 5.062644 1.414796 4.275987 2.881320 3.788159 3.821115 5.759483 0.000000 7.523355 7.072906 8.689684 5.391230 2.624830 3.595862 1.365143 7.058056 6.785803 2.380338 3.679672 4.832927 4.174585 2.442057 4.918960 2.744018 0.000000 10.198530 9.606093 10.456471 3.406683 6.342762 2.496200 4.454497 2.396594 2.393553 3.210875 4.655257 1.509701 3.392554 5.164168 5.813866 3.312720 5.467077 0.000000 3.208281 2.780858 3.604081 4.146519 2.922907 4.887254 4.464407 9.369032 8.061216 5.214767 2.505524 6.112512 3.697337 2.981546 1.402282 6.598430 5.314619 7.072610 0.000000 9.750983 9.117125 10.702077 5.927162 4.860307 3.674323 2.755454 5.604847 6.107453 2.420032 5.080161 4.255480 4.894314 4.274239 6.531524 1.375016 2.380647 4.598454 7.202685 0.000000 4.920541 4.961852 4.963748 2.901267 4.173753 4.450525 4.906417 8.117804 6.421000 5.202735 2.518895 5.373765 3.025631 3.680074 1.403772 6.584590 6.044551 5.960277 2.406775 7.475392 0.000000 8.873143 8.363612 10.030629 6.226648 3.989260 4.143512 2.387009 6.777210 6.918456 2.793559 4.845593 5.089784 5.062837 3.732494 6.179128 2.408817 1.366317 5.560830 6.645428 1.405325 7.247305 0.000000 2.373773 2.377643 2.374498 5.075663 4.152230 6.156791 5.836618 10.492781 9.017495 6.573269 3.785031 7.299405 4.862132 4.336054 2.426020 7.967726 6.650803 8.208545 1.391481 8.583297 2.771264 7.996525 0.000000 4.416271 4.744809 4.156950 4.132190 5.107405 5.821325 6.181260 9.399134 7.594416 6.566055 3.797636 6.699961 4.380069 4.842689 2.432632 7.958151 7.245274 7.279261 2.781108 8.813340 1.391669 8.501425 2.397727 0.000000 3.198638 3.615222 2.787015 5.086436 5.112248 6.566297 6.587197 10.520959 8.826606 7.168242 4.305702 7.568665 5.154480 5.121338 2.821807 8.581024 7.519949 8.313809 2.424552 9.318226 2.416965 8.844650 1.394564 1.390981 0.000000 11.518929 10.884037 11.813208 4.771312 7.444218 3.646559 5.365966 1.335456 2.719602 4.057318 5.949469 2.541395 4.725833 6.301849 7.170880 3.663593 6.172651 1.392252 8.400488 4.782096 7.349666 5.965504 9.569729 8.668596 9.703747 0.000000 9.940366 9.620391 10.237553 3.315962 6.392233 3.053379 4.820210 2.729946 1.333785 3.822962 4.622223 2.544424 3.472404 5.266093 5.572526 4.175611 5.868614 1.398722 6.932174 5.362986 5.443742 6.129847 7.945860 6.694796 7.858302 2.363858 0.000000 1.359906 1.353845 1.355659 6.458012 4.831780 7.358846 6.763158 11.851538 10.458500 7.634913 5.002920 8.546266 6.160252 5.284757 3.795472 8.983418 7.386482 9.545074 2.499072 9.461517 4.273135 8.732736 1.502473 3.775222 2.504234 10.881232 9.364446 0.000000 12.106518 11.840693 12.488995 5.555818 8.294757 4.965872 6.489922 1.334176 1.336581 5.404063 6.783934 4.184795 5.673587 7.224040 7.799706 5.197776 7.269940 2.675124 9.150620 6.155360 7.650621 7.156549 10.179987 8.863078 10.066155 2.262574 2.269297 11.594005 0.000000 9.877862 8.873776 10.034202 3.576918 5.942498 2.102392 3.953962 3.985710 4.550174 2.656406 4.458888 1.091574 3.296676 4.791957 5.734528 2.676946 4.916784 2.157894 6.723490 3.978576 6.271125 4.961238 7.959997 7.587925 8.355179 2.651790 3.441199 9.108004 4.689508 0.000000 9.140384 8.227573 9.056357 2.152325 5.879354 2.049900 4.361307 4.367339 4.130117 3.278534 3.844068 1.089163 2.450308 4.671998 4.812878 3.905398 5.602877 2.138608 5.932883 5.268543 5.042078 6.010067 7.001947 6.273951 7.164971 3.203256 2.880458 8.272970 4.661804 1.764054 0.000000 10.270167 9.504209 10.856469 4.850613 5.671359 2.697633 3.362637 3.813207 4.637875 2.159752 4.920601 2.546444 4.148134 4.698540 6.382894 1.077211 3.820976 2.752119 7.323149 2.130267 7.072662 3.387715 8.666562 8.459141 9.184233 2.786402 3.835904 9.750508 4.558656 2.152099 3.607573 0.000000 6.834179 6.529587 8.188709 5.896713 2.127579 4.383310 2.049043 8.043977 7.584228 3.305936 3.865481 5.724819 4.677497 2.474978 4.862443 3.820386 1.080982 6.393674 5.017375 3.397709 6.048427 2.173720 6.271584 7.119650 7.228876 7.180731 6.672708 6.850193 8.164514 5.874951 6.402579 4.896787 0.000000 3.279064 2.465323 3.919786 4.644725 2.438839 4.936772 4.140931 9.596962 8.501948 5.037689 2.717200 6.234284 3.981406 2.737643 2.156387 6.345595 4.809921 7.302617 1.080075 6.801996 3.392157 6.131570 2.139778 3.861035 3.395890 8.561809 7.331113 2.684710 9.500530 6.697166 6.164413 7.149938 4.419127 0.000000 10.812541 10.157613 11.773729 6.831010 5.914563 4.559280 3.838840 5.656418 6.512610 3.400497 6.140792 4.894505 5.863669 5.357413 7.600774 2.128884 3.367714 5.071998 8.283002 1.083441 8.514382 2.165712 9.665037 9.864006 10.394451 4.959440 5.914203 10.532511 6.342841 4.474681 5.940445 2.449501 4.315713 7.868234 0.000000 5.971174 6.015464 6.013779 2.411296 4.667152 4.120894 4.947301 7.274629 5.462090 5.005520 2.730232 4.854845 2.776189 3.970192 2.152873 6.310293 6.154934 5.227609 3.389123 7.300961 1.080536 7.242156 3.851679 2.140973 3.390261 6.604014 4.559882 5.353634 6.722995 5.845591 4.515041 6.673663 6.314229 4.291845 8.289857 0.000000 9.345285 8.904731 10.646031 7.282817 4.588334 5.223398 3.358957 7.618832 7.831255 3.874095 5.779199 6.153394 6.104626 4.562942 7.039800 3.397749 2.121840 6.573698 7.386811 2.178531 8.140758 1.080949 8.701699 9.347193 9.610022 6.884643 7.122320 9.321166 8.008653 5.976459 7.083644 4.295243 2.522016 6.794840 2.524032 8.185648 0.000000 5.228102 5.701464 4.817264 4.599316 6.089020 6.472087 7.031769 9.622074 7.673129 7.308499 4.662503 7.204624 5.045629 5.767730 3.409389 8.667192 8.127448 7.629339 3.864912 9.581180 2.144983 9.344502 3.383156 1.083832 2.146862 8.998156 6.901269 4.648339 8.975662 8.153195 6.714109 9.088674 8.047367 4.944859 10.608161 2.458398 10.209896 0.000000 3.281017 3.948136 2.492699 6.067602 6.090062 7.633981 7.655061 11.506904 9.745861 8.250819 5.388242 8.599106 6.211356 6.176418 3.904367 9.663617 8.554475 9.323902 3.403636 10.392222 3.402181 9.889868 2.153717 2.157510 1.082599 10.715956 8.821646 2.708066 11.008292 9.391164 8.147120 10.262249 8.212607 4.284994 11.469813 4.288323 10.629425 2.486462 0.000000 11.951268 11.150350 12.217478 5.300153 7.761169 3.950156 5.574500 2.063727 3.808072 4.222550 6.383120 2.775087 5.177174 6.635192 7.672530 3.594312 6.284780 2.162234 8.812840 4.635346 7.990229 5.930147 10.031730 9.323618 10.275314 1.089123 3.370419 11.273373 3.240499 2.432799 3.455951 2.562991 7.337224 8.865920 4.668038 7.330915 6.806429 9.724898 11.302984 0.000000 9.011290 8.783489 9.274244 2.574804 5.811026 2.888194 4.578555 3.815126 2.069360 3.802204 3.898549 2.771118 2.841518 4.714557 4.667988 4.495837 5.732251 2.162321 6.056723 5.676090 4.411611 6.229630 6.990169 5.633598 6.825873 3.364401 1.085658 8.437564 3.248772 3.822107 2.881489 4.381009 6.407962 6.557136 6.378989 3.493700 7.240477 5.822047 7.771494 4.296819 0.000000 12.956054 12.794064 13.377071 6.539382 9.188151 6.017002 7.429460 2.063379 2.065191 6.397108 7.743097 5.270274 6.681949 8.159634 8.709704 6.130057 8.135955 3.760594 10.072735 6.979857 8.481088 7.966996 11.062980 9.643134 10.883538 3.239704 3.244047 12.491406 1.085483 5.754095 5.726007 5.495636 9.007460 10.454031 7.081900 7.517775 8.754419 9.679947 11.795521 4.117464 4.124996 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9984,.6099,-.936;5.4174,1.0038,1.1202;6.517,-.8093,.6247;-.6158,-1.8002,.9602;1.3148,2.1237,-.8631;-1.7985,.1459,.8156;-.9076,2.0407,-.2167;-6.231,-1.3957,-.0394;-4.5136,-2.4663,-1.3056;-1.9731,1.4056,.3588;.5331,.0595,.0377;-2.8909,-.5522,1.5187;-.5791,-.6263,.6099;.4644,1.4006,-.3756;1.8153,-.6669,-.1358;-3.2023,2.1014,.44;-1.0169,3.3165,-.69;-3.9346,-1.1259,.591;3.0358,-.0251,.119;-3.3062,3.3854,-.0407;1.8472,-2.0048,-.5594;-2.1897,4.0138,-.6181;4.2391,-.7062,-.0375;3.0554,-2.6759,-.722;4.262,-2.0343,-.4624;-5.2951,-.8879,.7666;-3.5958,-1.9511,-.4863;5.5333,.0199,.1975;-5.7868,-2.1587,-1.0397;-3.3413,.1282,2.2437;-2.4066,-1.3576,2.0691;-4.0639,1.61,.8603;-.0967,3.696,-1.1117;3.0481,1.0064,.439;-4.2553,3.904,.0233;.92,-2.5254,-.7515;-2.2397,5.0216,-1.0059;3.054,-3.7087,-1.0508;5.2047,-2.5536,-.579;-5.6504,-.2669,1.5877;-2.5583,-2.2046,-.6809;-6.5368,-2.5735,-1.7058; 0.3276681 0.0837781 0.0707832 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= 1248 RedAO= T EigKep= 1.09D-06 NBF= 1248 NBsUse= 1243 1.00D-06 EigRej= 8.07D-07 NBFU= 1243 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= 1353 1353 1353 1353 1353 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.39380906249 -1439.44168154373 -0.047872481241 -1439.48955616683 -0.047874623102 -1439.49034721115 -0.000791044317 -1439.49049846258 -0.000151251437 -1439.49051101354 -0.000012550960 -1439.49051288501 -0.000001871471 -1439.49051305016 -0.000000165148 -1439.49051309428 -0.000000044117 -1439.49051309614 -0.000000001865 -1439.49051309646 -0.000000000312 -1439.49051309656 -0.000000000107 -1439.49051309641 0.000000000149 -1439.49051310 13 1.433469202171e+03 -8.661634703320e+03 3.141860458256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320552716 LenY= 11318529210 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. PT24917S Fri Nov 3 20:06:52 2023 -24.70044 -24.70026 -24.69528 -19.11154 -19.10793 -14.43840 -14.40873 -14.34314 -14.34107 -10.41389 -10.32772 -10.29910 -10.29849 -10.27004 -10.25918 -10.25445 -10.24979 -10.24965 -10.24448 -10.24058 -10.23174 -10.22571 -10.19467 -10.19383 -10.19308 -10.18191 -10.18020 -10.17708 -10.17645 -1.29993 -1.21569 -1.21049 -1.08907 -1.06389 -1.03449 -1.01157 -0.98013 -0.91419 -0.88222 -0.87285 -0.84974 -0.81939 -0.81584 -0.77749 -0.75786 -0.74569 -0.70369 -0.70068 -0.69435 -0.68661 -0.66828 -0.66068 -0.62617 -0.62381 -0.59381 -0.58907 -0.58094 -0.57514 -0.56495 -0.56042 -0.55258 -0.54806 -0.52753 -0.52438 -0.51481 -0.50520 -0.49866 -0.48636 -0.47046 -0.46634 -0.46364 -0.46105 -0.45590 -0.45309 -0.44822 -0.44641 -0.44214 -0.43848 -0.43459 -0.42793 -0.42461 -0.42439 -0.41748 -0.41366 -0.40896 -0.40273 -0.39889 -0.37547 -0.36829 -0.36217 -0.35310 -0.35009 -0.34373 -0.32838 -0.31002 -0.30136 -0.28589 -0.28245 -0.28038 -0.27652 -0.26127 -0.22238 -0.10896 -0.07353 -0.06984 -0.06056 -0.02911 -0.02755 -0.02349 -0.01782 -0.00909 -0.00291 0.00396 0.01031 0.01524 0.02071 0.02553 0.02911 0.03363 0.03760 0.04204 0.04374 0.04899 0.05272 0.05574 0.05797 0.06105 0.06154 0.06333 0.07003 0.07106 0.07594 0.08004 0.08522 0.08800 0.09024 0.09108 0.09830 0.10206 0.10354 0.10451 0.10665 0.11024 0.11318 0.11707 0.11799 0.11993 0.12311 0.12750 0.12983 0.13234 0.13483 0.13637 0.13812 0.14190 0.14580 0.14813 0.14884 0.15187 0.15368 0.15612 0.15682 0.15752 0.15974 0.16481 0.16624 0.16923 0.17368 0.17529 0.17793 0.18036 0.18075 0.18408 0.18807 0.18944 0.19053 0.19574 0.19644 0.19924 0.20252 0.20449 0.20595 0.20786 0.21037 0.21193 0.21499 0.21717 0.21799 0.21972 0.22150 0.22517 0.22640 0.23029 0.23186 0.23284 0.23560 0.24060 0.24271 0.24350 0.24507 0.24697 0.24961 0.25228 0.25613 0.25706 0.26060 0.26267 0.26407 0.26713 0.26912 0.27358 0.27510 0.27726 0.28074 0.28176 0.28643 0.28716 0.28955 0.29267 0.29830 0.30241 0.30331 0.30701 0.31180 0.31277 0.31452 0.31801 0.32065 0.32200 0.32562 0.32824 0.33114 0.33204 0.33900 0.34030 0.34342 0.34586 0.34628 0.35437 0.35630 0.36020 0.36264 0.36698 0.36800 0.37387 0.37422 0.37526 0.37962 0.38031 0.38391 0.38987 0.39348 0.39667 0.40284 0.40566 0.40702 0.40920 0.41544 0.41743 0.41964 0.42429 0.43156 0.43470 0.43825 0.43965 0.44342 0.44561 0.44725 0.45193 0.45472 0.45623 0.45810 0.46417 0.46824 0.46987 0.47146 0.48100 0.48168 0.48408 0.48599 0.49159 0.49549 0.49872 0.50209 0.50432 0.50862 0.51322 0.51540 0.51996 0.52323 0.52770 0.52850 0.52896 0.53337 0.53454 0.53994 0.54346 0.54589 0.54678 0.55166 0.55429 0.55644 0.56327 0.56690 0.56935 0.57212 0.57290 0.57455 0.57932 0.58330 0.58423 0.58729 0.59234 0.59406 0.59849 0.60016 0.60308 0.60395 0.61001 0.61361 0.61595 0.62201 0.62420 0.62904 0.63201 0.63619 0.63740 0.64106 0.64324 0.64571 0.64738 0.65238 0.65529 0.66170 0.66303 0.66705 0.66895 0.67243 0.67480 0.67808 0.68206 0.68395 0.68831 0.69102 0.69490 0.69850 0.69986 0.70034 0.70903 0.71104 0.71400 0.72424 0.72636 0.72747 0.73198 0.73950 0.74432 0.74537 0.74912 0.75377 0.75516 0.75918 0.76481 0.76752 0.77001 0.77581 0.77760 0.78118 0.78379 0.78823 0.79580 0.80219 0.80662 0.80938 0.81389 0.81984 0.82353 0.82493 0.83338 0.83902 0.84239 0.84618 0.84685 0.85406 0.85963 0.86365 0.87356 0.87569 0.87924 0.88316 0.89059 0.89247 0.89726 0.90198 0.90631 0.91516 0.91884 0.92288 0.93023 0.93625 0.94095 0.94255 0.94630 0.95725 0.96176 0.96341 0.97278 0.97644 0.98016 0.98728 0.98986 0.99340 1.00095 1.00992 1.01522 1.01751 1.02365 1.03014 1.03267 1.04074 1.04648 1.05290 1.06009 1.06617 1.07040 1.07244 1.07871 1.08225 1.08554 1.09417 1.09847 1.10587 1.11089 1.11664 1.12283 1.12479 1.12794 1.13607 1.13702 1.14164 1.15127 1.15136 1.15335 1.15633 1.16393 1.16655 1.16999 1.17288 1.17658 1.17903 1.18675 1.18942 1.19163 1.19558 1.20035 1.20476 1.20690 1.21442 1.21771 1.22409 1.22738 1.23085 1.23254 1.23713 1.24200 1.24582 1.24778 1.25295 1.25659 1.26065 1.26502 1.27074 1.27305 1.27916 1.28070 1.28375 1.29274 1.29431 1.29762 1.30180 1.30361 1.30998 1.31142 1.31664 1.31845 1.32259 1.32744 1.33081 1.33686 1.33887 1.34350 1.34943 1.34958 1.35654 1.35847 1.36154 1.36584 1.36848 1.37163 1.37690 1.38222 1.38951 1.39115 1.39471 1.39881 1.40838 1.41104 1.41255 1.42319 1.42585 1.42866 1.43080 1.43180 1.43580 1.43991 1.44278 1.44729 1.45436 1.45884 1.46343 1.46436 1.46938 1.47131 1.47421 1.47851 1.48134 1.48456 1.49328 1.49467 1.49979 1.50255 1.50766 1.51520 1.52107 1.52634 1.53100 1.53190 1.53986 1.54894 1.55430 1.55989 1.56300 1.56903 1.57792 1.58045 1.58905 1.59127 1.59763 1.60513 1.61307 1.61741 1.62280 1.63203 1.63522 1.64385 1.65047 1.65365 1.65425 1.65982 1.66444 1.67129 1.67638 1.67975 1.68852 1.69819 1.70028 1.70536 1.71507 1.71865 1.72224 1.72617 1.73298 1.73495 1.74716 1.75241 1.75514 1.76051 1.77419 1.77876 1.78354 1.79327 1.80292 1.80887 1.81102 1.81833 1.82753 1.83879 1.84123 1.84933 1.85662 1.85990 1.86745 1.87063 1.87824 1.88729 1.89432 1.89708 1.90533 1.90734 1.92353 1.92980 1.93276 1.94038 1.94915 1.95624 1.96244 1.96400 1.97975 1.98895 1.99178 1.99416 2.00588 2.01182 2.01930 2.02104 2.02773 2.03475 2.04694 2.05682 2.06550 2.06999 2.07654 2.08900 2.09783 2.10520 2.10702 2.12060 2.12566 2.13113 2.13709 2.14525 2.15149 2.15689 2.16506 2.17085 2.17736 2.19229 2.19523 2.22000 2.22340 2.22890 2.23998 2.24484 2.25877 2.27271 2.28412 2.29146 2.30264 2.30826 2.31815 2.33510 2.34147 2.35467 2.36646 2.38134 2.38417 2.38677 2.40206 2.40468 2.41918 2.43145 2.44444 2.46236 2.46489 2.47143 2.47795 2.48949 2.49178 2.50508 2.51486 2.52237 2.53892 2.54242 2.54970 2.56363 2.58229 2.58807 2.59123 2.60307 2.60932 2.61553 2.62738 2.63594 2.64180 2.65253 2.65584 2.66414 2.67846 2.70414 2.71046 2.71553 2.72131 2.72409 2.73362 2.74811 2.75146 2.76444 2.77341 2.77722 2.78415 2.79317 2.79755 2.80729 2.81191 2.81492 2.81864 2.82792 2.83690 2.83741 2.84444 2.84558 2.85205 2.86052 2.86668 2.86985 2.87708 2.88239 2.88617 2.89405 2.89567 2.90642 2.90861 2.91428 2.92793 2.93147 2.93571 2.93858 2.94346 2.94456 2.95329 2.96255 2.96525 2.97549 2.97861 2.99139 2.99675 3.00147 3.00494 3.00845 3.02043 3.02730 3.04030 3.04712 3.05817 3.06795 3.07583 3.08243 3.08352 3.08906 3.10019 3.11073 3.11983 3.12363 3.12747 3.13864 3.14312 3.14797 3.16595 3.17516 3.17970 3.18142 3.19824 3.20373 3.21274 3.22087 3.22355 3.22497 3.23682 3.24569 3.24793 3.25895 3.26188 3.26979 3.27301 3.27602 3.28243 3.29313 3.29680 3.29985 3.30315 3.30606 3.32081 3.32864 3.33466 3.33792 3.34521 3.34909 3.35570 3.36616 3.37295 3.38593 3.38702 3.40119 3.40308 3.40784 3.42438 3.43553 3.43681 3.44016 3.45170 3.45572 3.47115 3.49084 3.49361 3.49844 3.50132 3.51606 3.52006 3.52912 3.53057 3.53896 3.54647 3.55124 3.55810 3.56625 3.56772 3.57712 3.58147 3.58739 3.60296 3.60618 3.61388 3.61436 3.62962 3.63797 3.63946 3.65016 3.65463 3.66527 3.67204 3.67647 3.68578 3.69838 3.70452 3.71502 3.72511 3.73624 3.74042 3.74425 3.75633 3.75808 3.76938 3.77547 3.78186 3.79343 3.81361 3.82757 3.83541 3.84688 3.86584 3.87153 3.88613 3.89021 3.90596 3.92409 3.92611 3.94052 3.94724 3.95153 3.96165 3.96924 3.98056 3.98983 3.99850 4.02903 4.03561 4.04315 4.05051 4.06310 4.07110 4.07683 4.08872 4.09680 4.11269 4.12113 4.12849 4.13974 4.14453 4.16153 4.16688 4.17166 4.17814 4.18337 4.18528 4.20145 4.20528 4.21425 4.21946 4.22980 4.23660 4.24494 4.26237 4.27391 4.27696 4.28632 4.30072 4.30721 4.31684 4.32851 4.34356 4.35145 4.35545 4.35625 4.36910 4.37352 4.37870 4.38379 4.38995 4.39368 4.40287 4.40691 4.41828 4.42216 4.43117 4.44604 4.45088 4.46418 4.47326 4.48874 4.48971 4.50622 4.51048 4.52371 4.53169 4.54220 4.55134 4.55549 4.55965 4.57696 4.58950 4.59841 4.61797 4.62644 4.64272 4.65019 4.65882 4.65983 4.66865 4.67249 4.68191 4.68714 4.69919 4.70800 4.71607 4.71983 4.72478 4.73279 4.74547 4.74781 4.75813 4.76538 4.77596 4.78952 4.79896 4.80398 4.81679 4.82264 4.82441 4.83130 4.83352 4.87627 4.88966 4.89903 4.91026 4.91571 4.94108 4.94182 4.95267 4.96669 4.98054 4.98436 5.00630 5.01787 5.03460 5.08119 5.10015 5.11833 5.13562 5.14179 5.15817 5.16840 5.18127 5.18760 5.20368 5.20545 5.22694 5.24118 5.25282 5.29477 5.30646 5.35702 5.37039 5.38256 5.41976 5.43670 5.45620 5.48977 5.50019 5.53710 5.54134 5.55499 5.60388 5.62848 5.64396 5.66046 5.68743 5.72464 5.74667 5.76632 5.78265 5.81040 5.84175 5.86111 5.88297 5.90343 5.91400 5.92304 5.94283 5.95462 5.96643 5.98216 5.99881 6.02999 6.05877 6.07611 6.17962 6.19422 6.25951 6.28964 6.30692 6.36345 6.42388 6.44595 6.49765 6.50527 6.54272 6.54477 6.54900 6.57061 6.58869 6.60710 6.61111 6.61977 6.62963 6.64136 6.65276 6.69179 6.69669 6.74081 6.74329 6.75286 6.75333 6.80045 6.84936 6.85269 6.86611 6.86879 6.90050 6.91653 6.93937 7.02678 7.02697 7.06016 7.06640 7.06946 7.08945 7.09899 7.10887 7.11315 7.13263 7.18300 7.18439 7.19197 7.19669 7.20202 7.23274 7.24641 7.25571 7.26827 7.28205 7.28828 7.29478 7.30326 7.32695 7.33146 7.33579 7.34215 7.34591 7.34884 7.35491 7.36316 7.37469 7.38427 7.38508 7.39864 7.41048 7.43257 7.43957 7.44681 7.45426 7.46738 7.47403 7.47555 7.49372 7.49583 7.50688 7.52273 7.52871 7.54893 7.56816 7.56972 7.60795 7.62444 7.63989 7.64485 7.66757 7.67110 7.68407 7.70089 7.70866 7.73540 7.74718 7.76443 7.78102 7.78551 7.81782 7.83057 7.88287 7.89563 7.91957 7.92868 7.93142 7.93872 7.96915 7.98155 7.98825 7.99507 8.00574 8.02700 8.05414 8.06741 8.11859 8.12284 8.13397 8.15269 8.16844 8.18410 8.22558 8.24979 8.26225 8.29628 8.30717 8.31689 8.34175 8.34767 8.41515 8.43224 8.46028 8.48398 8.49512 8.51160 8.59368 8.62587 8.84270 8.89075 9.01184 9.11225 9.14422 9.40138 10.35607 10.38404 10.42901 10.47235 10.51207 10.51457 10.52847 10.64147 10.65405 10.68642 10.81695 10.93645 10.98974 11.07306 11.13273 11.24801 11.38515 11.50064 11.55008 11.64432 14.42411 14.47428 14.53538 14.55328 14.68494 14.69550 14.85211 14.89219 15.09229 15.13076 19.30641 19.31685 19.33282 19.36797 19.36879 19.37497 19.38661 19.39410 19.41776 19.47193 19.47294 19.48052 19.63815 19.86548 19.87588 24.08285 24.26831 24.43581 24.43844 24.54029 24.75561 24.86108 24.97192 25.01958 25.05714 25.15744 25.17123 25.18969 25.36381 25.42876 25.43184 25.51116 25.52476 25.70979 25.80111 36.11750 36.19838 36.26387 36.33447 50.47839 50.50455 66.98279 67.05194 67.07068 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 40 41 42 F F F O O N N N N C C C C C 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 -0.446308 -0.514461 -0.513528 -0.769490 -0.798853 -0.553239 -1.012370 -0.912637 -0.940542 0.532758 0.876998 -0.513658 0.077467 0.260019 0.784882 0.169864 0.361459 0.673431 -0.724284 -0.115445 -0.193026 -0.223109 0.380338 -0.330538 -0.406746 0.068086 0.270793 1.639299 0.648764 0.179500 0.218371 0.175651 0.211491 0.148818 0.152779 0.152624 0.155485 0.131791 0.142585 0.165605 0.230132 0.159243 -0.00000 -8.1843 4.4836 1.2678 9.4177 -186.9690 -150.5957 -166.1553 -25.7519 -7.0672 1.6498 -19.0624 17.3110 1.7514 -25.7519 -7.0672 1.6498 -1.0511 90.1224 21.9220 1.6376 29.2656 13.4334 11.5062 8.6604 -19.4193 16.6726 -15261.5415 -3241.5254 -708.1945 -342.4892 -23.0799 -264.2396 -83.9745 -1.6908 -30.3900 -2667.9844 -2357.6410 -746.2924 75.4179 6.0134 13.2834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-11-03T00:00:00.000 0 Single Point Triflumezopyrim CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4905131 RMSD=3.980e-09 Dipole=-3.2071257,-1.7583453,-0.5924838 Quadrupole=-14.4466356,12.9604734,1.4861622,18.7050368,6.0798279,1.8680517 PG=C01 [X(C20H13F3N4O2)] 0 5.9113391569 -0.5943295694 0.9218179062 0 5.3395788474 -0.8948517269 -1.1526073286 0 6.4260586924 0.8997669814 -0.5687283852 0 -0.7117410862 1.8615384295 -0.8827188839 0 1.2376341791 -2.1317303804 0.7613026644 0 -1.882587214 -0.0965243533 -0.8337796104 0 -0.983156848 -2.0321880109 0.1115501519 0 -6.3275253423 1.3760903053 0.0767607727 0 -4.6210196542 2.3965518732 1.397991036 0 -2.0507546519 -1.3772657973 -0.437228869 0 0.4458204611 -0.0323843351 -0.0443832163 0 -2.977024471 0.6271500899 -1.5072449165 0 -0.6687670049 0.6726733014 -0.5877729515 0 0.3842349819 -1.3918165034 0.3052931663 0 1.72293845 0.6929117404 0.167530519 0 -3.2752806591 -2.0759970254 -0.5553802404 0 -1.0859455315 -3.3294216109 0.5241451452 0 -4.0274061999 1.1502112791 -0.5573483622 0 2.9482662956 0.0712743823 -0.1127057152 0 -3.3726638042 -3.3818375208 -0.1358957325 0 1.7449354128 2.0096760187 0.6535587397 0 -2.254087712 -4.0297392779 0.4154201952 0 4.1466611081 0.7517073053 0.0798599393 0 2.9484342522 2.679772196 0.8518147642 0 4.1598443466 2.0584823041 0.5666593592 0 -5.3857708308 0.9123708176 -0.7487729954 0 -3.6973374131 1.9260581538 0.5586885777 0 5.4461757191 0.0454097057 -0.1843922115 0 -5.8913911738 2.0939114151 1.113363328 0 -3.4207437742 -0.0212464284 -2.2650235223 0 -2.4960475431 1.4605087623 -2.0175886176 0 -4.1385140518 -1.570721366 -0.9552662826 0 -0.1648110209 -3.7226395939 0.9308553037 0 2.9680765112 -0.9439627794 -0.4807581094 0 -4.3182757559 -3.9026817203 -0.2274590613 0 0.8138654992 2.5149513962 0.8665445571 0 -2.2990265032 -5.0548807315 0.7552971384 0 2.9393914265 3.6959418907 1.228654746 0 5.098905936 2.577504431 0.71088428 0 -5.7344499199 0.3284693217 -1.5994608969 0 -2.6620200818 2.176478795 0.7685950198 0 -6.6461725203 2.4724129637 1.7955031919