Gaussian 16 GINC-DEPAZ14 ALCAMI Optimization Cyantraniliprole CONF81 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 119 119 756 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C19H14BrClN6O2)] C1[X(C19H14BrClN6O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 459.59929999999974 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3784,3.6174,1.6333;.6054,-.443,4.057;-1.0024,-.7153,.3822;-.0501,-1.9514,-2.2899;-.8405,.7387,-1.3533;1.5391,.2182,1.2944;2.4926,.9991,1.7878;-1.7568,-3.1969,-1.4819;1.9275,-1.9856,.6759;-6.3836,-1.0177,-4.7732;-1.9815,.3354,-2.0619;-2.8669,1.3364,-2.4818;-2.2338,-1.0131,-2.3368;.7326,.8701,.4241;-4.0002,.9691,-3.1894;-.4458,.2112,-.1756;-3.3833,-1.3582,-3.0324;-4.2626,-.3699,-3.4593;-2.6083,2.7762,-2.1614;-1.2339,-2.0875,-2.0151;1.1897,2.1648,.3609;1.5382,-1.161,1.6204;2.2837,2.1703,1.2357;1.1486,-1.575,2.8862;1.1871,-2.9292,3.1717;-5.4361,-.7285,-4.186;1.954,-3.2835,.9419;1.5998,-3.7996,2.1783;-.9715,-4.3524,-1.1234;-.3315,1.5324,-1.7179;-4.6942,1.7309,-3.52;-3.5867,-2.3935,-3.2728;-3.4413,3.3982,-2.4833;-2.4702,2.9292,-1.0897;-1.7121,3.1509,-2.6614;.7826,2.989,-.2017;-2.7163,-3.1768,-1.1732;.8916,-3.2953,4.1453;2.2755,-3.9361,.1406;1.6417,-4.8642,2.361;-.1391,-4.4771,-1.8104;-1.5976,-5.2396,-1.1826;-.5777,-4.2763,-.1084; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461170/Gau-2614487.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461170/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cyantraniliprole CONF81 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 79 35 16 16 14 14 14 14 14 14 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 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 2 2 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 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 -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 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 19 21 21 22 24 25 25 27 27 28 29 29 29 23 24 16 20 11 16 30 7 14 22 23 20 29 37 22 27 26 12 13 15 19 17 20 16 21 18 31 18 32 26 33 34 35 23 36 24 25 28 38 28 39 40 41 42 43 1.8576 1.7168 1.2163 1.2229 1.4024 1.3494 1.0109 1.3276 1.3538 1.4172 1.3115 1.3374 1.4423 1.0081 1.3129 1.3251 1.1517 1.4009 1.3992 1.3856 1.4975 1.3871 1.5025 1.4773 1.3745 1.3909 1.0823 1.3901 1.0822 1.4261 1.0883 1.0913 1.0926 1.4007 1.0778 1.3876 1.3845 1.3838 1.0813 1.3858 1.0823 1.0809 1.0865 1.0875 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 7 7 14 6 20 20 29 22 5 5 12 11 11 15 11 11 17 6 6 16 12 12 18 3 3 5 13 13 18 15 15 17 12 12 12 33 33 34 4 4 8 14 14 23 6 6 9 1 1 7 2 2 22 24 24 28 9 9 28 25 25 27 8 8 8 41 41 42 5 5 5 6 6 6 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 29 29 29 16 30 30 14 22 22 23 29 37 37 27 12 13 13 15 19 19 17 20 20 16 21 21 18 31 31 5 14 14 18 32 32 17 26 26 33 34 35 34 35 35 8 13 13 23 36 36 9 24 24 7 21 21 22 25 25 28 38 38 28 39 39 27 40 40 41 42 43 42 43 43 124.5042 116.9477 118.3265 112.5499 119.1697 128.0369 104.7399 123.4193 118.5314 117.2648 118.4678 117.4006 121.5476 121.0513 118.7251 120.914 120.3569 119.1928 121.8069 118.7459 121.4231 106.5628 131.8152 120.5697 119.5962 119.8265 124.3475 121.2371 114.4069 120.0853 120.3475 119.5407 120.3683 119.747 119.8834 110.7361 111.5168 111.9287 107.8941 107.2464 107.3063 124.0828 121.1009 114.7301 103.5726 128.2247 128.1724 116.4567 120.0256 123.516 120.7755 126.6535 112.5708 120.9476 120.8696 118.1729 118.3882 120.6114 120.9976 122.6005 116.612 120.7865 118.8475 120.6414 120.5106 110.6084 109.058 111.8267 108.2376 108.6427 108.3754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 10 10 26 26 18 18 42 42 -1 -2 180.0173 estimate D2E/DX2|estimate D2E/DX2 179.9812 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 16 16 30 30 11 11 30 30 14 22 7 7 22 22 7 7 14 14 6 6 29 29 37 37 20 20 20 37 37 37 27 27 22 22 5 5 13 13 5 5 12 12 11 11 19 19 11 11 11 15 15 15 11 11 20 20 11 11 17 17 6 6 21 21 6 6 16 16 12 12 31 31 13 13 32 32 14 14 36 36 6 6 9 9 2 2 22 22 24 24 38 38 9 9 39 39 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 11 11 11 11 16 16 16 16 7 7 14 14 14 14 22 22 22 22 23 23 20 20 20 20 29 29 29 29 29 29 22 22 27 27 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 16 16 16 16 21 21 21 21 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 12 13 12 13 3 14 3 14 23 23 16 21 16 21 9 24 9 24 1 21 4 13 4 13 41 42 43 41 42 43 6 24 28 39 15 19 15 19 17 20 17 20 18 31 18 31 33 34 35 33 34 35 18 32 18 32 4 8 4 8 3 5 3 5 23 36 23 36 17 26 17 26 15 26 15 26 1 7 1 7 2 25 2 25 28 38 28 38 27 40 27 40 25 40 25 40 129.4759 -50.2655 -45.009 135.2496 3.254 -175.6969 177.6687 -1.2822 0.6591 175.4418 -176.0333 -0.5875 9.7526 -174.8016 -105.3353 74.2093 68.5438 -111.9116 179.6427 -0.4805 2.2661 178.9129 171.8311 -11.5221 -33.6646 -152.5887 87.5673 156.6477 37.7236 -82.1204 179.3789 -0.1482 -0.6198 179.7441 179.7113 -1.0161 -0.5459 178.7266 179.4897 -6.3791 -0.2423 173.8889 0.956 179.957 -178.3207 0.6803 -174.7354 -54.5759 65.6506 4.5253 124.6848 -115.0887 0.6271 178.7435 -173.685 4.4314 -45.5136 137.7297 128.6429 -48.1138 25.3431 -155.6699 -148.7958 30.1912 0.258 -177.8507 175.0419 -3.0669 -0.5848 179.8333 -179.5835 0.8346 -0.224 179.3573 -178.3557 1.2257 -179.992 0.14 -1.8819 178.25 2.3675 -178.7639 -178.1215 0.7471 178.2956 -1.0958 -0.5739 -179.9653 -0.125 -179.8778 179.264 -0.4889 0.7567 -179.4901 -179.622 0.1312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 787 A 756 A 1231 787 3341.9889885630 43 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= 756 RedAO= T EigKep= 1.37D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.82D-07 NBFU= 751 Berny optimization. local minimum Step number 26 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00493 0.00579 0.00919 0.01117 0.01272 0.01625 0.01756 0.01797 0.01898 0.01981 0.02087 0.02166 0.02198 0.02225 0.02227 0.02233 0.02249 0.02255 0.02285 0.02298 0.02300 0.02328 0.02364 0.02382 0.02446 0.02545 0.02693 0.02762 0.02955 0.03247 0.03697 0.04551 0.05784 0.06426 0.07259 0.07290 0.07506 0.07779 0.08331 0.09147 0.15253 0.15697 0.15799 0.15958 0.15998 0.15999 0.16001 0.16004 0.16013 0.16025 0.16026 0.16073 0.16186 0.16232 0.20934 0.22006 0.22235 0.22603 0.23295 0.23502 0.23572 0.24099 0.24393 0.24691 0.24908 0.24949 0.25048 0.25119 0.25240 0.25394 0.25701 0.25939 0.26752 0.27782 0.30212 0.30683 0.32093 0.32638 0.33734 0.33954 0.34532 0.34700 0.35012 0.35140 0.35202 0.35480 0.35720 0.35735 0.35780 0.35853 0.35903 0.36237 0.36894 0.39510 0.41541 0.41833 0.42732 0.43213 0.43728 0.44904 0.45692 0.45988 0.46009 0.46458 0.46688 0.47422 0.47635 0.48107 0.48650 0.49358 0.50847 0.53570 0.55899 0.58186 0.59000 0.60876 0.62699 0.63328 0.94474 0.99299 1.18597 1.33787 -1.74378697e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.57582 3.30497 2.31736 2.33235 2.67344 2.57185 1.91267 2.55607 2.58152 2.70129 2.50049 2.54371 2.75176 1.90951 2.50336 2.52428 2.18478 2.66364 2.65874 2.62948 2.84580 2.63108 2.85025 2.80862 2.61391 2.64488 2.04726 2.64207 2.04585 2.69733 2.06085 2.06757 2.07139 2.65999 2.03603 2.63613 2.62788 2.62699 2.04602 2.63110 2.04877 2.04666 2.06019 2.06024 2.06645 2.19230 2.03890 2.04743 1.95793 2.08905 2.22609 1.82085 2.13106 2.05579 2.05622 2.06397 2.04867 2.12317 2.11134 2.07046 2.10995 2.10270 2.08318 2.12685 2.06900 2.12051 1.86327 2.29389 2.10705 2.08707 2.08895 2.16950 2.11459 1.99879 2.09508 2.09423 2.09330 2.09886 2.09272 2.09159 1.93254 1.93760 1.94408 1.89262 1.88055 1.87411 2.15602 2.10901 2.01648 1.81139 2.23182 2.23910 2.02385 2.10662 2.15271 2.10044 2.21164 1.97109 2.11681 2.09919 2.06688 2.06578 2.09954 2.11777 2.14134 2.02974 2.11210 2.07541 2.10550 2.10223 1.91799 1.89789 1.93950 1.90373 1.89762 1.90680 3.14125 3.14388 2.30132 -0.84629 -0.73457 2.40101 0.07808 -3.03691 3.11350 -0.00149 0.02151 3.02210 -3.05905 -0.01808 0.23713 -3.00508 -1.84668 1.29875 1.13003 -2.00772 3.11975 -0.01695 0.12408 -3.07913 2.95841 -0.24480 -0.78188 -2.86453 1.31923 2.66705 0.58440 -1.51502 -3.13709 0.00054 -0.01950 3.12394 -3.13835 -0.00972 0.00922 3.13784 3.11973 -0.12109 -0.02809 3.01427 0.01336 3.13845 -3.11532 0.00977 -3.06047 -0.95721 1.13039 0.06792 2.17118 -2.02441 0.02434 3.12950 -3.02132 0.08384 -0.86383 2.33758 2.17931 -0.90246 0.53920 -2.62807 -2.47376 0.64216 0.00680 -3.09249 3.03390 -0.06539 -0.01705 3.13110 3.14106 0.00603 -0.00219 3.13284 -3.10737 0.02766 -3.12979 0.00654 -0.03074 3.10559 0.03979 -3.12864 -3.09766 0.01709 3.09931 -0.02786 -0.01573 3.14029 -0.00162 -3.13345 3.12539 -0.00645 0.02012 -3.13121 -3.12340 0.00845 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 -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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 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 -0.00004 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00007 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00012 0.00011 0.00006 0.00004 -0.00009 -0.00013 -0.00002 -0.00006 0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00015 0.00016 0.00010 0.00011 -0.00003 -0.00003 -0.00017 -0.00020 0.00020 0.00017 -0.00005 -0.00007 -0.00005 -0.00042 -0.00044 -0.00042 0.00004 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00000 -0.00008 -0.00001 0.00001 0.00001 0.00003 -0.00012 -0.00013 -0.00012 -0.00014 -0.00015 -0.00014 -0.00001 -0.00003 0.00007 0.00005 0.00013 0.00016 0.00005 0.00008 -0.00014 -0.00010 -0.00011 -0.00007 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00007 -0.00006 -0.00006 -0.00005 0.00002 0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00004 -0.00006 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00004 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00003 0.00004 0.00013 0.00013 0.00014 0.00014 -0.00004 -0.00004 -0.00006 -0.00005 -0.00011 0.00011 -0.00000 0.00013 -0.00024 -0.00011 0.00008 0.00007 0.00033 0.00032 0.00006 0.00005 0.00008 0.00013 -0.00009 -0.00004 -0.00014 -0.00014 -0.00014 0.00003 0.00003 0.00003 -0.00002 -0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00003 -0.00004 -0.00003 -0.00007 -0.00007 -0.00006 -0.00002 -0.00002 -0.00003 -0.00003 -0.00008 -0.00014 -0.00007 -0.00012 0.00011 0.00011 -0.00005 -0.00006 -0.00009 -0.00008 0.00006 0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00000 -0.00003 0.00001 -0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00008 -0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00005 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00005 0.00025 0.00024 0.00020 0.00019 -0.00013 -0.00017 -0.00007 -0.00011 -0.00007 0.00010 -0.00002 0.00010 -0.00021 -0.00009 0.00023 0.00023 0.00043 0.00043 0.00003 0.00002 -0.00009 -0.00007 0.00011 0.00013 -0.00019 -0.00020 -0.00019 -0.00039 -0.00040 -0.00039 0.00002 0.00003 -0.00001 -0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00005 0.00001 -0.00006 -0.00004 -0.00002 0.00001 0.00003 -0.00015 -0.00017 -0.00015 -0.00020 -0.00022 -0.00020 -0.00003 -0.00005 0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00004 -0.00002 0.00001 -0.00016 -0.00013 -0.00007 -0.00006 0.00005 0.00007 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 -0.00005 -0.00002 -0.00005 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 3.57582 3.30493 2.31735 2.33235 2.67341 2.57187 1.91267 2.55605 2.58151 2.70132 2.50050 2.54372 2.75176 1.90950 2.50334 2.52429 2.18478 2.66366 2.65874 2.62948 2.84581 2.63108 2.85024 2.80862 2.61391 2.64488 2.04726 2.64207 2.04585 2.69732 2.06085 2.06758 2.07140 2.65999 2.03603 2.63615 2.62788 2.62699 2.04602 2.63110 2.04877 2.04666 2.06020 2.06024 2.06646 2.19238 2.03887 2.04738 1.95795 2.08904 2.22612 1.82084 2.13103 2.05582 2.05627 2.06395 2.04865 2.12318 2.11133 2.07047 2.10996 2.10269 2.08318 2.12686 2.06899 2.12049 1.86326 2.29393 2.10705 2.08706 2.08896 2.16949 2.11460 1.99878 2.09509 2.09423 2.09330 2.09885 2.09272 2.09159 1.93253 1.93758 1.94413 1.89262 1.88053 1.87411 2.15601 2.10902 2.01649 1.81139 2.23185 2.23907 2.02386 2.10658 2.15274 2.10045 2.21163 1.97110 2.11679 2.09922 2.06686 2.06578 2.09954 2.11778 2.14134 2.02975 2.11210 2.07542 2.10550 2.10223 1.91800 1.89789 1.93950 1.90375 1.89761 1.90679 3.14131 3.14393 2.30157 -0.84604 -0.73437 2.40120 0.07795 -3.03708 3.11343 -0.00160 0.02144 3.02220 -3.05907 -0.01798 0.23693 -3.00517 -1.84645 1.29898 1.13046 -2.00729 3.11978 -0.01693 0.12399 -3.07920 2.95852 -0.24467 -0.78207 -2.86473 1.31905 2.66666 0.58400 -1.51541 -3.13707 0.00057 -0.01950 3.12394 -3.13833 -0.00975 0.00924 3.13782 3.11974 -0.12115 -0.02809 3.01421 0.01333 3.13843 -3.11531 0.00980 -3.06062 -0.95738 1.13023 0.06772 2.17096 -2.02462 0.02432 3.12945 -3.02128 0.08386 -0.86379 2.33760 2.17929 -0.90251 0.53917 -2.62806 -2.47392 0.64203 0.00672 -3.09255 3.03395 -0.06532 -0.01704 3.13114 3.14105 0.00604 -0.00217 3.13284 -3.10733 0.02768 -3.12976 0.00657 -0.03073 3.10561 0.03974 -3.12866 -3.09772 0.01707 3.09934 -0.02783 -0.01573 3.14029 -0.00160 -3.13344 3.12541 -0.00643 0.02010 -3.13123 -3.12342 0.00844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000819 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.719003e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 19 21 21 22 24 25 25 27 27 28 29 29 29 23 24 16 20 11 16 30 7 14 22 23 20 29 37 22 27 26 12 13 15 19 17 20 16 21 18 31 18 32 26 33 34 35 23 36 24 25 28 38 28 39 40 41 42 43 1.8922 1.7489 1.2263 1.2342 1.4147 1.361 1.0121 1.3526 1.3661 1.4295 1.3232 1.3461 1.4562 1.0105 1.3247 1.3358 1.1561 1.4095 1.4069 1.3915 1.5059 1.3923 1.5083 1.4863 1.3832 1.3996 1.0834 1.3981 1.0826 1.4274 1.0906 1.0941 1.0961 1.4076 1.0774 1.395 1.3906 1.3901 1.0827 1.3923 1.0842 1.083 1.0902 1.0902 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 16 7 7 14 6 20 20 29 22 5 5 12 11 11 15 11 11 17 6 6 16 12 12 18 3 3 5 13 13 18 15 15 17 12 12 12 33 33 34 4 4 8 14 14 23 6 6 9 1 1 7 2 2 22 24 24 28 9 9 28 25 25 27 8 8 8 41 41 42 5 5 5 6 6 6 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 29 29 29 16 30 30 14 22 22 23 29 37 37 27 12 13 13 15 19 19 17 20 20 16 21 21 18 31 31 5 14 14 18 32 32 17 26 26 33 34 35 34 35 35 8 13 13 23 36 36 9 24 24 7 21 21 22 25 25 28 38 38 28 39 39 27 40 40 41 42 43 42 43 43 125.6094 116.8202 117.309 112.1813 119.6939 127.5456 104.3268 122.1005 117.7881 117.8128 118.2568 117.3799 121.6485 120.9707 118.6289 120.8912 120.4757 119.3574 121.8597 118.5451 121.4962 106.7574 131.4301 120.7248 119.5801 119.6883 124.3032 121.1568 114.5222 120.0391 119.9907 119.9373 120.2558 119.9038 119.8394 110.7263 111.0163 111.3874 108.4389 107.7475 107.3787 123.531 120.8376 115.5361 103.7852 127.8739 128.2908 115.958 120.7002 123.3414 120.3464 126.7176 112.9353 121.284 120.2747 118.4234 118.3606 120.2947 121.3394 122.6896 116.2957 121.0147 118.912 120.6364 120.4492 109.8929 108.7412 111.1249 109.0758 108.7254 109.2516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 10 26 18 42 -1 179.9805 -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 16 16 30 30 11 11 30 30 14 22 7 7 22 22 7 7 14 14 6 6 29 29 37 37 20 20 20 37 37 37 27 27 22 22 5 5 13 13 5 5 12 12 11 11 19 19 11 11 11 15 15 15 11 11 20 20 11 11 17 17 6 6 21 21 6 6 16 16 12 12 31 31 13 13 32 32 14 14 36 36 6 6 9 9 2 2 22 22 24 24 38 38 9 9 39 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 11 11 11 11 16 16 16 16 7 7 14 14 14 14 22 22 22 22 23 23 20 20 20 20 29 29 29 29 29 29 22 22 27 27 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 16 16 16 16 21 21 21 21 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 12 13 12 13 3 14 3 14 23 23 16 21 16 21 9 24 9 24 1 21 4 13 4 13 41 42 43 41 42 43 6 24 28 39 15 19 15 19 17 20 17 20 18 31 18 31 33 34 35 33 34 35 18 32 18 32 4 8 4 8 3 5 3 5 23 36 23 36 17 26 17 26 15 26 15 26 1 7 1 7 2 25 2 25 28 38 28 38 27 40 27 40 25 40 25 131.8559 -48.4886 -42.0875 137.5679 4.4737 -174.0023 178.3906 -0.0854 1.2327 173.1537 -175.2707 -1.0357 13.5867 -172.1783 -105.8071 74.4131 64.7459 -115.0339 178.7487 -0.9714 7.1092 -176.4211 169.5044 -14.026 -44.7985 -164.1252 75.5866 152.8104 33.4837 -86.8045 -179.7422 0.0311 -1.117 178.9884 -179.814 -0.5569 0.5281 179.7851 178.7473 -6.9381 -1.6095 172.7051 0.7656 179.82 -178.4947 0.5597 -175.3518 -54.8441 64.7664 3.8916 124.3993 -115.9903 1.3948 179.3073 -173.1088 4.8037 -49.4938 133.9335 124.8654 -51.7073 30.8938 -150.5773 -141.7358 36.7932 0.3895 -177.1868 173.8299 -3.7464 -0.9772 179.3991 179.9694 0.3457 -0.1256 179.4984 -178.0393 1.5847 -179.3239 0.3748 -1.7615 177.9372 2.28 -179.2576 -177.483 0.9794 177.5772 -1.5962 -0.9013 179.9254 -0.0928 -179.5336 179.0715 -0.3693 1.1527 -179.4054 -178.9575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0538620263 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3784,3.6174,1.6333;.6054,-.443,4.057;-1.0024,-.7153,.3822;-.0501,-1.9514,-2.2899;-.8404,.7387,-1.3533;1.5391,.2182,1.2944;2.4926,.9991,1.7878;-1.7568,-3.1969,-1.4819;1.9275,-1.9856,.6759;-6.3836,-1.0177,-4.7732;-1.9815,.3354,-2.0619;-2.8669,1.3364,-2.4818;-2.2338,-1.0131,-2.3368;.7326,.8701,.4241;-4.0002,.9691,-3.1894;-.4458,.2112,-.1756;-3.3833,-1.3582,-3.0324;-4.2626,-.3699,-3.4593;-2.6083,2.7762,-2.1614;-1.2339,-2.0875,-2.0151;1.1897,2.1648,.3609;1.5382,-1.161,1.6204;2.2837,2.1703,1.2357;1.1486,-1.575,2.8862;1.1871,-2.9292,3.1717;-5.4361,-.7285,-4.186;1.954,-3.2835,.9419;1.5998,-3.7996,2.1783;-.9715,-4.3524,-1.1234;-.3315,1.5324,-1.7179;-4.6942,1.7309,-3.52;-3.5868,-2.3935,-3.2728;-3.4413,3.3982,-2.4833;-2.4702,2.9292,-1.0897;-1.7121,3.1509,-2.6614;.7826,2.989,-.2017;-2.7163,-3.1768,-1.1732;.8916,-3.2953,4.1453;2.2755,-3.9361,.1406;1.6417,-4.8642,2.361;-.1391,-4.4772,-1.8104;-1.5976,-5.2396,-1.1826;-.5777,-4.2763,-.1084; 0.000000 5.481906 0.000000 6.287235 4.020429 0.000000 7.626137 6.556532 3.094251 0.000000 5.916538 5.723535 2.269877 2.956139 0.000000 3.879810 2.990171 2.857007 4.481016 3.597691 0.000000 2.768390 3.284927 4.138832 5.639006 4.587317 1.327611 0.000000 9.083544 6.621509 3.194117 2.262063 4.042992 5.498533 6.808498 0.000000 5.866493 3.944568 3.206835 3.564775 4.381896 2.321646 3.234864 4.438191 0.000000 12.562852 11.276063 7.458341 6.866727 6.745931 10.055444 11.220580 6.081796 9.985148 0.000000 7.290718 6.688733 2.834787 3.001948 1.402400 4.865449 5.939521 3.586658 5.306814 5.344248 0.000000 7.819295 7.614463 3.986045 4.333728 2.395276 5.909564 6.860592 4.773186 6.632726 4.812452 1.400858 0.000000 8.288607 7.019113 2.999685 2.377206 2.444959 5.379271 6.587919 2.393194 5.228616 4.812144 1.399206 2.437669 0.000000 4.001275 3.865054 2.350632 3.992411 2.377170 1.353811 2.230217 5.135278 3.105836 9.012017 3.719182 4.649557 4.468670 0.000000 9.204126 8.701524 4.957849 4.994169 3.661732 7.166009 8.181054 5.030294 7.668625 3.483774 2.397512 1.385607 2.788580 5.955381 0.000000 5.431324 4.410063 1.216286 3.050137 1.349420 2.469966 3.620783 3.878202 3.344151 7.609561 2.435499 3.527948 3.060508 1.477326 4.721323 0.000000 9.604468 8.185766 4.212001 3.465987 3.698976 6.740564 7.957183 2.903433 6.507576 3.485472 2.403162 2.798367 1.387118 5.818336 2.412821 4.387782 0.000000 10.010878 8.955338 5.050257 4.649034 4.168345 7.523454 8.662469 4.263905 7.617530 2.577775 2.766498 2.411380 2.406142 6.447489 1.390878 5.068312 1.390063 0.000000 7.137820 7.704566 4.608639 5.376944 2.815970 5.973849 6.691300 6.071661 7.162293 5.955540 2.521988 1.497508 3.811840 4.634632 2.501948 3.898599 4.295662 3.784037 0.000000 8.193324 6.554271 2.771888 1.222863 2.929232 4.894730 6.154368 1.337376 4.152856 5.938913 2.536023 3.822001 1.502512 4.308646 4.286483 3.047738 2.487226 3.769419 5.056284 0.000000 2.918821 4.561105 3.619516 5.050474 3.015581 2.186997 2.256645 6.389567 4.227256 9.687248 4.390112 5.022291 5.394221 1.374497 6.400729 2.603734 6.696130 7.123609 4.600076 5.440740 0.000000 5.120549 2.706036 2.861201 4.293942 4.255610 1.417209 2.367512 4.962550 1.312882 10.181069 5.309137 6.516963 5.469006 2.491123 7.638440 3.007510 6.775567 7.751039 6.855488 4.664791 3.573402 0.000000 1.857609 4.195910 4.455710 5.904658 4.302614 2.090135 1.311521 7.246961 4.208555 11.017819 5.694955 6.406549 6.580650 2.180596 7.778904 3.644171 7.923454 8.446820 5.986567 6.408602 1.400749 3.435321 0.000000 5.788198 1.716754 3.411127 5.326365 5.223311 2.429370 3.104685 5.491138 2.379246 10.756880 6.158763 7.308631 6.247911 3.494781 8.360328 3.886821 7.457474 8.426042 7.650192 5.473738 4.512781 1.387572 4.247325 0.000000 7.072997 2.702461 4.180525 5.684701 6.167726 3.681637 4.364818 5.513163 2.769097 11.139612 6.934576 8.160472 6.761541 4.710728 9.086739 4.871700 7.864286 8.956547 8.683279 5.785606 5.818095 2.378311 5.563791 1.384534 0.000000 11.421289 10.223911 6.365985 5.839458 5.594320 8.920936 10.076419 5.190556 8.912892 1.151676 4.192580 3.710587 3.708743 7.865163 2.436522 6.470591 2.437499 1.426099 4.937392 4.921135 8.540843 9.085264 9.868730 9.699989 10.141276 0.000000 7.080170 4.426149 3.955823 4.029256 5.408764 3.543684 4.398411 4.433129 1.325079 10.359108 6.132418 7.503736 5.782912 4.360260 8.402613 4.384090 6.927295 8.155052 8.195392 4.509650 5.532214 2.266710 5.471598 2.710689 2.384504 9.350712 0.000000 7.646731 3.973053 4.417012 5.109027 6.246864 4.114289 4.896660 5.002730 2.378044 10.945150 6.921172 8.249039 6.545780 5.063127 9.105615 5.080525 7.611960 8.826810 8.932087 5.342824 6.248633 2.697599 6.082412 2.377729 1.383785 9.971907 1.385825 0.000000 9.488867 6.678814 3.936450 2.823842 5.097971 5.747912 7.008103 1.442323 4.152472 7.330168 4.886288 6.148176 3.770452 5.707274 6.462130 4.690475 4.292492 5.669884 7.387358 2.448189 7.024798 4.900202 7.662035 5.318400 5.013291 6.514917 3.737191 4.221167 0.000000 5.416794 6.174979 3.148444 3.541686 1.010873 3.781594 4.533230 4.945091 4.817671 7.243320 2.067239 2.655201 3.237512 2.481803 3.992688 2.034038 4.404160 4.701491 2.632000 3.742514 2.652471 4.679234 3.996273 5.748456 6.791265 6.104019 5.957415 6.880466 5.949260 0.000000 9.761317 9.498651 5.902633 6.053142 4.531077 8.020039 8.964314 6.088159 8.675537 3.461155 3.381214 2.138350 3.870825 6.763702 1.082288 5.616376 3.391045 2.145534 2.699911 5.368297 7.061898 8.580846 8.455830 9.279399 10.054183 2.653745 9.447285 10.132718 7.523865 4.724394 0.000000 10.426652 8.666338 4.780609 3.697217 4.586705 7.345364 8.606877 2.683514 6.794492 3.459251 3.389739 3.880268 2.147566 6.555564 3.388991 5.122757 1.082174 2.141665 5.377633 2.685378 7.536383 7.192226 8.695819 7.811955 8.037949 2.650719 7.018218 7.654512 3.911055 5.331723 4.277700 0.000000 7.968870 8.596924 5.574992 6.336886 3.887683 7.013391 7.694732 6.880124 8.233441 5.779421 3.418994 2.140304 4.575962 5.680293 2.590672 4.945248 4.788385 3.978145 1.088272 5.931668 5.572854 7.900806 6.936416 8.638944 9.666331 4.889564 9.245840 9.947434 8.247460 3.706408 2.329076 5.847138 0.000000 6.488057 6.878997 4.195666 5.578313 2.742926 5.395180 6.052659 6.179981 6.827311 6.667916 2.812781 2.152252 4.141630 4.097497 3.254454 3.510183 4.794742 4.439750 1.091281 5.248991 4.010407 6.335791 5.346282 7.013659 8.115236 5.635751 7.892899 8.515954 7.434265 2.630472 3.505509 5.860386 1.762111 0.000000 6.676451 7.963920 4.971358 5.379007 2.879104 5.900749 6.488792 6.456613 7.125103 6.607623 2.891188 2.158289 4.209099 4.549571 3.205387 4.052673 4.823135 4.420115 1.092551 5.299707 4.304268 6.891356 5.666992 7.828979 8.910561 5.589446 8.235539 9.093948 7.694965 2.327098 3.412738 5.884639 1.755856 1.758954 0.000000 3.240434 5.472432 4.153237 5.427880 3.004045 3.238562 3.292716 6.808367 5.179571 9.397204 4.259366 4.609665 5.447457 2.209983 5.990120 3.037450 6.653249 6.880977 3.922251 5.755511 1.077765 4.595017 2.233769 5.522652 6.824199 8.268375 6.482586 7.240006 7.604111 2.379471 6.526081 7.582546 4.818125 3.372370 3.507067 0.000000 9.548979 6.772199 3.378674 3.139556 4.345392 5.976856 7.303300 1.008089 5.138334 5.574085 3.696619 4.701494 2.503637 5.551895 4.785568 4.198639 2.684845 3.936481 6.035408 2.023047 6.792862 5.474345 7.706728 5.829379 5.846044 4.740057 5.128015 5.499908 2.104446 5.306622 5.788369 2.404045 6.743334 6.111506 6.577413 7.155648 0.000000 7.764045 2.867945 4.940113 6.641127 7.036216 4.570736 5.153969 6.220119 3.850396 11.732663 7.743764 8.916169 7.549501 5.587789 9.793501 5.723185 8.575885 9.641255 9.427996 6.627796 6.650098 3.368738 6.346373 2.147296 1.081315 10.772112 3.375061 2.150653 5.687539 7.692894 10.734145 8.711909 10.368977 8.800670 9.729518 7.642097 6.427884 0.000000 7.778162 5.507165 4.601708 3.905685 5.813314 4.373928 5.207357 4.408905 2.052303 10.375054 6.420128 7.817961 5.917344 5.055714 8.633284 4.970416 6.980995 8.271815 8.614259 4.514446 6.200691 3.230227 6.203815 3.792470 3.374321 9.406157 1.082274 2.151089 3.509116 6.336810 9.700080 6.956751 9.662199 8.436059 8.600969 7.092460 5.217302 4.285283 0.000000 8.688071 4.847368 5.302813 5.742538 7.165866 5.194054 5.952358 5.394256 3.347723 11.406031 7.728184 9.067959 7.205548 6.120442 9.831837 6.045774 8.162747 9.430545 9.843277 5.927019 7.321977 3.777872 7.152752 3.367135 2.146623 10.491045 2.147090 1.080940 4.385431 7.838848 10.873169 8.073455 10.843026 9.463189 10.035591 8.305311 5.859203 2.491595 2.488568 0.000000 9.473870 7.159307 4.438914 2.572367 5.282649 5.873860 7.061351 2.089004 4.081698 7.729121 5.159281 6.456732 4.082200 5.860568 6.816977 4.974643 4.663193 6.049077 7.670171 2.636473 7.113114 5.057761 7.703090 5.669121 5.383015 6.910396 3.658040 4.403704 1.086501 6.013370 7.887445 4.285581 8.566133 7.797913 7.834878 7.692947 2.956154 6.158757 3.151108 4.552130 0.000000 10.542127 7.437351 4.824057 3.799026 6.028474 6.764710 8.029602 2.070572 5.144760 7.322664 5.656902 6.822206 4.427153 6.733469 6.953190 5.661390 4.655615 5.999912 8.138306 3.280373 8.060811 5.858760 8.707404 6.125840 5.661513 6.641056 4.577551 4.857229 1.087498 6.910085 7.977456 4.052809 8.927602 8.215756 8.520527 8.621917 2.346602 6.193824 4.295449 4.815769 1.761448 0.000000 8.999738 5.783137 3.619583 3.231430 5.173905 5.162257 6.391599 2.107572 3.484021 8.129353 5.201363 6.509678 4.284476 5.337226 6.979954 4.489917 4.993553 6.329810 7.620744 2.976063 6.695680 4.143792 7.180032 4.386884 3.960874 7.267526 2.915227 3.193402 1.091359 6.032603 8.041833 4.755239 8.528666 7.514219 7.935194 7.392171 2.629851 4.606034 2.884189 3.371882 1.769080 1.766921 0.000000 C19H14BrClN6O2 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 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5886,-2.6877,-.5183;-2.9823,1.674,2.3879;.5693,.6562,.8022;1.8822,1.0788,-1.9676;1.1451,-1.2451,-.2958;-2.1123,.2703,-.1048;-3.3296,-.2354,-.2623;2.9602,2.3642,-.4502;-1.4123,2.1982,-1.1926;7.8145,-1.1117,.7086;2.5321,-1.1795,-.0996;3.1715,-2.3326,.3736;3.2537,-.0092,-.3594;-1.1539,-.6852,-.0677;4.5426,-2.3002,.5715;.2614,-.347,.1873;4.623,.0046,-.138;5.2657,-1.1382,.3238;2.3922,-3.5747,.6774;2.612,1.1926,-.993;-1.7987,-1.8921,-.1977;-1.9428,1.6773,-.1105;-3.1479,-1.5334,-.3122;-2.3392,2.4289,.9865;-2.1799,3.803,.9295;6.6757,-1.1233,.5368;-1.2472,3.5119,-1.2456;-1.6235,4.3541,-.2114;2.4742,3.636,-.9263;.7869,-2.0667,-.7634;5.0509,-3.1829,.9373;5.2025,.8932,-.3518;3.0344,-4.3341,1.1193;1.5783,-3.3756,1.3766;1.9491,-4.0087,-.2221;-1.3716,-2.8815,-.1812;3.4625,2.3596,.4238;-2.475,4.4265,1.7622;-.8035,3.9087,-2.1495;-1.4806,5.4224,-.2939;2.3302,3.6116,-2.0029;3.209,4.4047,-.6986;1.5298,3.912,-.4541; 0.1854166 0.0825755 0.0632061 -482.84429 -101.57034 -62.49726 -56.31762 -56.31370 -56.31359 -19.11711 -19.09843 -14.41963 -14.36729 -14.35937 -14.34384 -14.33443 -14.32589 -10.30695 -10.28425 -10.27152 -10.25781 -10.25689 -10.24397 -10.23930 -10.22729 -10.22503 -10.22052 -10.20857 -10.20793 -10.20657 -10.20420 -10.20030 -10.19629 -10.19578 -10.19387 -10.17207 -9.48570 -8.70723 -7.25032 -7.24051 -7.23993 -6.53890 -6.52561 -6.52534 -2.64991 -2.64599 -2.64580 -2.63523 -2.63523 -1.10625 -1.07694 -1.05428 -0.98878 -0.97161 -0.93661 -0.93137 -0.90356 -0.89008 -0.88579 -0.83561 -0.82025 -0.80803 -0.80326 -0.79671 -0.75324 -0.72617 -0.70803 -0.69750 -0.67301 -0.65375 -0.64494 -0.64124 -0.61969 -0.59998 -0.59100 -0.58762 -0.56453 -0.54005 -0.53534 -0.52125 -0.51625 -0.51013 -0.49973 -0.47967 -0.47640 -0.47378 -0.46292 -0.45979 -0.45178 -0.44856 -0.44198 -0.44091 -0.43226 -0.42771 -0.42572 -0.42211 -0.42013 -0.40861 -0.40605 -0.39494 -0.39269 -0.39180 -0.38315 -0.38128 -0.37231 -0.35926 -0.35459 -0.34716 -0.33912 -0.32932 -0.31859 -0.30989 -0.30826 -0.29820 -0.29089 -0.28528 -0.28047 -0.27293 -0.27097 -0.26461 -0.26068 -0.25628 -0.07418 -0.05478 -0.04722 -0.04172 -0.03656 -0.01119 -0.00344 0.00276 0.00651 0.00782 0.01183 0.01422 0.01992 0.02210 0.02264 0.02733 0.03250 0.03751 0.04103 0.04289 0.04608 0.04727 0.05171 0.05365 0.05505 0.05578 0.05903 0.06276 0.06349 0.07039 0.07234 0.07628 0.07651 0.07845 0.08130 0.08575 0.09125 0.09461 0.09583 0.10179 0.10204 0.10546 0.10956 0.11114 0.11612 0.11856 0.12053 0.12444 0.12710 0.12823 0.13196 0.13388 0.13863 0.14247 0.14410 0.14472 0.14684 0.14870 0.15201 0.15648 0.16000 0.16222 0.16834 0.16899 0.17185 0.17235 0.17430 0.17801 0.17966 0.18170 0.18400 0.18761 0.18930 0.19106 0.19240 0.19646 0.19823 0.20076 0.20083 0.20198 0.20790 0.20836 0.21424 0.21621 0.21776 0.22050 0.22469 0.22599 0.22761 0.22973 0.23201 0.23567 0.23628 0.24007 0.24201 0.24395 0.24738 0.24849 0.24978 0.25319 0.25475 0.25824 0.25938 0.26121 0.26415 0.26847 0.27064 0.27211 0.27615 0.27778 0.27862 0.28080 0.28234 0.28893 0.29019 0.29358 0.29632 0.29874 0.30001 0.30221 0.30344 0.30801 0.31029 0.31337 0.31450 0.31755 0.32030 0.32420 0.32709 0.33079 0.33376 0.33571 0.33820 0.34287 0.34765 0.34932 0.35583 0.36007 0.36337 0.36947 0.37221 0.38033 0.38288 0.38435 0.39304 0.39365 0.39870 0.40190 0.40819 0.41536 0.41780 0.42311 0.42608 0.43148 0.43996 0.44494 0.44788 0.45314 0.45667 0.46327 0.46523 0.47351 0.47563 0.48423 0.48619 0.49335 0.49650 0.50453 0.51098 0.52319 0.52583 0.52791 0.53098 0.53248 0.54614 0.55104 0.55428 0.56047 0.56078 0.57225 0.57976 0.58241 0.58470 0.58781 0.59537 0.60061 0.60345 0.60771 0.61450 0.62246 0.62672 0.62857 0.63369 0.63868 0.63973 0.64589 0.64897 0.65228 0.65605 0.65847 0.66439 0.66935 0.67495 0.68022 0.68344 0.68597 0.68891 0.69153 0.69348 0.69670 0.69736 0.70471 0.70592 0.70842 0.71721 0.72185 0.72337 0.72548 0.72935 0.73280 0.74000 0.74559 0.74618 0.75433 0.75942 0.76520 0.76901 0.77624 0.77955 0.78700 0.79342 0.79879 0.80554 0.80694 0.81686 0.81874 0.82643 0.83123 0.83876 0.84826 0.85167 0.85399 0.85972 0.86523 0.87710 0.87888 0.88774 0.88970 0.89415 0.89690 0.90314 0.90789 0.91360 0.91839 0.92118 0.92462 0.93514 0.93831 0.94704 0.94805 0.95045 0.95781 0.96069 0.96794 0.97273 0.97954 0.98511 0.99051 0.99413 1.00060 1.00220 1.01222 1.01613 1.01918 1.03060 1.03463 1.03688 1.04384 1.05263 1.06159 1.06735 1.07049 1.08297 1.08699 1.09193 1.10299 1.10671 1.11459 1.12088 1.13266 1.13930 1.14547 1.15004 1.16158 1.17231 1.17643 1.18824 1.19082 1.20786 1.21849 1.22161 1.23524 1.24757 1.25300 1.26824 1.27431 1.27647 1.29674 1.30662 1.30790 1.31340 1.32698 1.32834 1.33660 1.34225 1.34900 1.36367 1.36870 1.38040 1.39190 1.39772 1.40389 1.42670 1.43370 1.45346 1.45885 1.47212 1.47929 1.49035 1.49757 1.50349 1.51587 1.51951 1.52533 1.53143 1.53492 1.54841 1.55025 1.55999 1.56625 1.57681 1.58315 1.58835 1.59241 1.60144 1.60771 1.60938 1.62053 1.62984 1.63474 1.64149 1.64666 1.66125 1.67283 1.68040 1.68511 1.69497 1.70133 1.70365 1.71419 1.72311 1.73322 1.73545 1.74681 1.75681 1.76179 1.77254 1.77601 1.77633 1.78367 1.78855 1.79969 1.80616 1.81842 1.83360 1.84246 1.85128 1.85428 1.85770 1.88027 1.89340 1.89730 1.90669 1.91726 1.92058 1.92724 1.93741 1.93772 1.94925 1.95683 1.96047 1.96810 1.98203 1.98927 1.99808 2.00669 2.00727 2.01231 2.02749 2.03299 2.03901 2.05815 2.06710 2.07683 2.07952 2.08982 2.09112 2.10557 2.10850 2.11228 2.12057 2.13526 2.13641 2.15613 2.16094 2.17190 2.18239 2.19295 2.21774 2.23267 2.24283 2.24436 2.26181 2.27944 2.29119 2.29814 2.30561 2.33048 2.34673 2.35741 2.37063 2.37323 2.38435 2.39719 2.40981 2.42303 2.42938 2.44212 2.45125 2.46172 2.46450 2.47313 2.48829 2.50336 2.51165 2.51802 2.53701 2.54787 2.56708 2.57341 2.58148 2.58440 2.58895 2.60177 2.60721 2.61913 2.62366 2.64004 2.64517 2.65384 2.67333 2.68197 2.69449 2.70328 2.71541 2.72789 2.73078 2.73761 2.74609 2.75419 2.77540 2.77983 2.78032 2.78469 2.78560 2.79387 2.80768 2.81892 2.83168 2.84191 2.84912 2.85382 2.86234 2.86900 2.87782 2.88281 2.88912 2.89709 2.91013 2.91974 2.92419 2.93532 2.94686 2.96845 2.97566 2.98014 2.98803 2.99411 3.00412 3.00471 3.02089 3.02300 3.03421 3.04747 3.05133 3.06068 3.06141 3.07429 3.07776 3.09862 3.11967 3.12499 3.15063 3.16987 3.21393 3.21633 3.22687 3.24517 3.25183 3.26130 3.28475 3.33768 3.35617 3.35669 3.37192 3.38868 3.40032 3.41066 3.41854 3.45358 3.47306 3.47420 3.51008 3.53033 3.54360 3.60425 3.62976 3.64342 3.67099 3.67844 3.69660 3.71797 3.75676 3.78693 3.80265 3.80898 3.83941 3.84626 3.85168 3.89005 3.95055 3.97797 3.98745 3.99598 4.00982 4.01636 4.02094 4.02582 4.03831 4.04182 4.05489 4.06769 4.11297 4.13161 4.14242 4.15996 4.23281 4.26051 4.29839 4.31502 4.36078 4.38812 4.40595 4.51029 4.58001 4.61057 4.63191 4.84635 4.86074 4.88283 5.00042 5.05918 5.13497 5.16911 5.22559 5.27325 5.28362 5.37753 5.47067 5.82954 5.86434 6.77338 7.55548 7.61809 7.76649 9.84485 23.57589 23.63402 23.73693 23.89874 23.92140 23.92722 23.93559 23.95608 23.96107 23.96757 23.98551 24.01613 24.04695 24.05556 24.10171 24.14907 24.16632 24.16860 24.47525 25.91893 26.28677 26.78312 35.55470 35.59225 35.63012 35.67573 35.70967 35.89929 48.02141 50.05290 50.05843 215.84955 289.75339 289.81455 289.984661020 .83556 1-A. -0.0667 1.5423 2.1218 2.6240 -255.2161 -127.3643 -198.1353 1.4547 -3.7670 1.3262 -61.6442 66.2076 -4.5634 1.4547 -3.7670 1.3262 -680.0048 58.4053 7.7146 -22.9479 83.1999 -44.6867 -70.7013 -22.2639 -2.2568 -6.0506 -19042.0192 -4572.2963 -1239.5471 1264.5190 -524.2881 203.5301 7.6730 35.4710 52.9817 -2838.2333 -2479.6665 -1084.8611 72.6211 8.6469 123.9598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1295,3.7721,1.9358;.6546,-.7651,4.1248;-1.0893,-.7056,.4522;-.1542,-2.0997,-2.1945;-.857,.7107,-1.3303;1.4906,.2374,1.3737;2.412,1.0616,1.9226;-1.9238,-3.1813,-1.2621;2.009,-1.8808,.5369;-6.3468,-.9857,-4.9285;-1.9872,.3188,-2.0856;-2.8007,1.3419,-2.6132;-2.2902,-1.0363,-2.312;.6497,.8974,.5232;-3.9215,.9857,-3.357;-.5054,.2124,-.1136;-3.4293,-1.3687,-3.0402;-4.2442,-.3604,-3.5638;-2.4775,2.7918,-2.3657;-1.3515,-2.1419,-1.8978;1.0311,2.2269,.5372;1.5925,-1.1739,1.5769;2.1218,2.2536,1.4266;1.261,-1.742,2.8071;1.3927,-3.1182,2.9575;-5.4052,-.7059,-4.3188;2.116,-3.2052,.6746;1.8301,-3.8627,1.8681;-1.1422,-4.2897,-.7321;-.3156,1.4874,-1.6881;-4.5591,1.7595,-3.7672;-3.6662,-2.4079,-3.2301;-3.2552,3.4362,-2.7771;-2.389,2.9968,-1.2946;-1.5272,3.0748,-2.8329;.5706,3.0527,.0206;-2.8662,-3.0618,-.9177;1.1451,-3.5908,3.8996;2.4433,-3.7542,-.2012;1.9385,-4.9378,1.9421;-.3999,-4.6045,-1.4659;-1.8131,-5.1234,-.5238;-.6262,-4.0034,.1885; 0.000000 5.612698 0.000000 6.328424 4.066049 0.000000 7.894311 6.509185 3.134186 0.000000 5.994323 5.849879 2.288487 3.023075 0.000000 3.936483 3.045043 2.897256 4.571619 3.612022 0.000000 2.803824 3.357826 4.188535 5.790485 4.624967 1.352612 0.000000 9.171244 6.442459 3.124786 2.273910 4.036092 5.503897 6.851519 0.000000 5.930247 3.994019 3.314767 3.491148 4.291423 2.335806 3.277290 4.516018 0.000000 12.631590 11.446908 7.528102 6.860303 6.779618 10.131079 11.306867 6.150267 10.024541 0.000000 7.367342 6.835442 2.880308 3.036625 1.414726 4.905962 5.997491 3.596227 5.261733 5.365645 0.000000 7.859219 7.859987 4.064223 4.361634 2.412962 5.960750 6.915475 4.801391 6.591099 4.832527 1.409538 0.000000 8.398660 7.083633 3.031886 2.388881 2.463682 5.431456 6.666546 2.416040 5.226095 4.827548 1.406942 2.450985 0.000000 4.050774 3.966827 2.366158 4.124913 2.395881 1.366080 2.256313 5.142550 3.093023 9.067415 3.754146 4.683968 4.518866 0.000000 9.246318 8.943316 5.039006 5.006311 3.684312 7.227003 8.245712 5.073717 7.651783 3.498361 2.408826 1.391464 2.800311 5.996556 0.000000 5.484910 4.501713 1.226295 3.130332 1.360967 2.489297 3.657623 3.853266 3.335667 7.664269 2.468973 3.576632 3.094747 1.486255 4.773580 0.000000 9.706032 8.269280 4.255900 3.460629 3.723518 6.802050 8.040929 2.951912 6.529437 3.496275 2.416346 2.815087 1.392307 5.871233 2.426022 4.428795 0.000000 10.084400 9.125616 5.118683 4.650593 4.196307 7.591046 8.742248 4.317311 7.630851 2.583498 2.782161 2.425922 2.417060 6.498879 1.399609 5.119622 1.398122 0.000000 7.134659 8.036680 4.700996 5.417883 2.833571 6.021112 6.729764 6.099312 7.098403 5.984057 2.536579 1.505934 3.833049 4.659769 2.515854 3.951526 4.320906 3.806937 0.000000 8.351714 6.495535 2.766635 1.234228 2.950225 4.943806 6.246714 1.346073 4.157979 5.956097 2.548460 3.840428 1.508286 4.370733 4.303000 3.072733 2.494076 3.783782 5.082120 0.000000 2.957506 4.686659 3.619827 5.252349 3.058036 2.206599 2.276810 6.420116 4.222576 9.727767 4.430616 5.038991 5.458731 1.383219 6.421342 2.615902 6.754425 7.165312 4.588744 5.540118 0.000000 5.191673 2.745626 2.945519 4.258148 4.243024 1.429463 2.405934 4.945093 1.324720 10.265877 5.334445 6.571622 5.497027 2.507894 7.707822 3.029934 6.824551 7.820187 6.916310 4.655924 3.600220 0.000000 1.892241 4.306391 4.474070 6.102786 4.342161 2.113338 1.323202 7.289295 4.230579 11.072422 5.741342 6.432935 6.653279 2.196028 7.810995 3.666198 7.993041 8.500782 5.985424 6.514279 1.407608 3.471331 0.000000 5.886907 1.748916 3.484797 5.210274 5.255471 2.454683 3.157156 5.364050 2.394207 10.876179 6.223892 7.442325 6.270099 3.543576 8.502636 3.933269 7.505351 8.532578 7.828810 5.396403 4.578004 1.394981 4.314115 0.000000 7.178894 2.728508 4.272872 5.474815 6.173068 3.711908 4.425081 5.367319 2.787489 11.253284 6.976378 8.277070 6.757598 4.754320 9.217096 4.911952 7.892113 9.050257 8.845507 5.661937 5.878724 2.393008 5.633073 1.390615 0.000000 11.489770 10.393260 6.433490 5.833346 5.623552 8.991465 10.158112 5.252684 8.940279 1.156136 4.209517 3.726403 3.720214 7.916888 2.447081 6.521900 2.445003 1.427363 4.961846 4.935157 8.579574 9.162202 9.920923 9.812795 10.245727 0.000000 7.162420 4.471490 4.070799 3.821993 5.309641 3.568142 4.455464 4.480095 1.335790 10.389391 6.072374 7.460537 5.747839 4.359446 8.382596 4.378650 6.922651 8.155279 8.142934 4.446470 5.541130 2.283575 5.510359 2.723857 2.396367 9.367409 0.000000 7.744883 4.008778 4.527158 4.852891 6.194053 4.143783 4.958940 4.935010 2.394127 11.015112 6.905726 8.283392 6.514456 5.085422 9.159098 5.097851 7.614031 8.869538 8.986828 5.221650 6.284414 2.715019 6.139167 2.388071 1.390144 10.029583 1.392319 0.000000 9.505641 6.264297 3.775080 2.812603 5.044092 5.644516 6.950975 1.456168 4.164468 7.457470 4.876930 6.164727 3.794495 5.629633 6.514895 4.588737 4.369287 5.751526 7.389092 2.452665 6.985768 4.745352 7.624183 4.979160 4.627220 6.624257 3.710868 3.972130 0.000000 5.497356 6.309084 3.160496 3.626294 1.012141 3.768187 4.545047 4.956261 4.658271 7.279611 2.077981 2.655744 3.264584 2.483823 4.004929 2.034850 4.436339 4.729366 2.614282 3.780098 2.704133 4.624202 4.028543 5.755144 6.761026 6.134810 5.789253 6.773068 5.913725 0.000000 9.782166 9.789836 5.993337 6.063823 4.554609 8.083615 9.025343 6.134461 8.655507 3.475740 3.393828 2.144328 3.883626 6.803102 1.083365 5.672328 3.404475 2.152804 2.713464 5.385586 7.070895 8.660633 8.476737 9.452880 10.219494 2.664305 9.430533 10.207274 7.581552 4.733342 0.000000 10.538499 8.686956 4.806004 3.674388 4.607186 7.401668 8.690873 2.739894 6.831951 3.477480 3.400545 3.897472 2.148835 6.605956 3.405512 5.154486 1.082617 2.153500 5.403357 2.683930 7.598602 7.230739 8.770117 7.821043 8.023910 2.665715 7.022501 7.636569 4.018916 5.364476 4.295673 0.000000 7.942873 8.976308 5.681046 6.371940 3.908085 7.069930 7.735770 6.918011 8.183237 5.808657 3.435689 2.149321 4.599047 5.708340 2.604858 5.004884 4.815248 4.001427 1.090554 5.959243 5.551530 7.981864 6.926907 8.854053 9.871637 4.914977 9.212605 10.035575 8.266580 3.691197 2.343501 5.876009 0.000000 6.441379 7.265354 4.295132 5.637204 2.752195 5.457587 6.094622 6.195606 6.818215 6.688031 2.821057 2.155628 4.160608 4.116450 3.262845 3.563113 4.815242 4.456623 1.094112 5.276945 3.955452 6.441437 5.320248 7.252823 8.353136 5.652719 7.914374 8.651966 7.413730 2.594607 3.514825 5.881104 1.772338 0.000000 6.701605 8.241015 5.027436 5.391507 2.880292 5.903654 6.494915 6.462463 6.958360 6.641452 2.892337 2.161778 4.213678 4.554419 3.220545 4.078242 4.837978 4.440430 1.096135 5.302793 4.315232 6.872398 5.668583 7.923743 8.967047 5.616176 8.063113 9.027749 7.667957 2.301826 3.434504 5.898568 1.766235 1.764941 0.000000 3.276226 5.605985 4.131149 5.655022 3.057451 3.256245 3.312459 6.835923 5.164822 9.415603 4.295646 4.607567 5.508639 2.214500 5.988275 3.040280 6.702005 6.905047 3.879911 5.861623 1.077421 4.618461 2.240918 5.588464 6.883431 8.286636 6.478992 7.267936 7.577002 2.480910 6.506477 7.637754 4.755101 3.239195 3.541671 0.000000 9.528561 6.564947 3.253602 3.148163 4.294055 5.925971 7.275251 1.010467 5.222864 5.701836 3.683101 4.719254 2.525557 5.487552 4.842063 4.115864 2.772869 4.024669 6.042508 2.025136 6.728815 5.446790 7.657001 5.714054 5.758366 4.854257 5.232446 5.518855 2.124744 5.272064 5.850676 2.532741 6.769996 6.089000 6.566513 7.076684 0.000000 7.874429 2.876846 5.020131 6.407053 7.061407 4.599455 5.211450 6.019085 3.870150 11.868077 7.805105 9.072927 7.543916 5.638297 9.963574 5.770144 8.603775 9.756160 9.649625 6.476294 6.720516 3.381842 6.420809 2.150601 1.082706 10.898239 3.390046 2.161110 5.212790 7.690549 10.951927 8.682220 10.645224 9.103106 9.843707 7.714498 6.291057 0.000000 7.853800 5.554138 4.711691 3.668490 5.665853 4.395558 5.263422 4.530487 2.059824 10.357495 6.306351 7.699849 5.852160 5.037808 8.540245 4.943258 6.945392 8.218726 8.470494 4.458516 6.189791 3.247098 6.232701 3.807359 3.389017 9.372586 1.084164 2.160910 3.663900 6.107122 9.599545 6.950705 9.529427 8.373907 8.326238 7.063285 5.402204 4.304478 0.000000 8.790916 4.881055 5.412854 5.435597 7.101313 5.225568 6.018132 5.316929 3.365165 11.466051 7.698424 9.090953 7.155433 6.142025 9.874568 6.059928 8.147130 9.460075 9.889622 5.778041 7.357353 3.797416 7.212164 3.379363 2.154056 10.537427 2.154048 1.083048 4.130626 7.716376 10.939343 8.035204 10.925634 9.600061 9.950553 8.331354 5.897750 2.505193 2.499820 0.000000 9.705407 6.863650 4.399523 2.620117 5.336483 5.922947 7.175884 2.095073 4.151178 7.774963 5.209834 6.514538 4.125577 5.943827 6.872202 5.004160 4.703829 6.098483 7.734997 2.675108 7.261442 4.999759 7.858671 5.404720 4.998914 6.956300 3.587395 4.079069 1.090208 6.096519 7.943227 4.313430 8.632737 7.859041 7.881042 7.860268 2.960267 5.674848 3.225876 4.146550 0.000000 10.469413 6.833347 4.581872 3.832220 5.966660 6.576714 7.879766 2.080667 5.123245 7.554857 5.664563 6.865911 4.486564 6.588768 7.056398 5.508968 4.800243 6.151226 8.153753 3.315140 7.952541 5.622267 8.585309 5.654993 5.139782 6.842427 4.533584 4.536897 1.090231 6.877571 8.089152 4.258160 8.967934 8.176966 8.521996 8.533880 2.348280 5.537746 4.482814 4.493304 1.775966 0.000000 8.810013 5.255640 3.340583 3.086384 4.958087 4.885681 6.155648 2.112814 3.401590 8.247153 5.070070 6.414843 4.221942 5.075235 6.951275 4.228298 5.022354 6.359326 7.491705 2.888581 6.456429 3.854406 6.945087 3.941108 3.539302 7.350368 2.897070 2.978956 1.093520 5.810956 8.020389 4.845011 8.429374 7.369494 7.748672 7.158850 2.669846 4.132798 3.104149 3.244363 1.774764 1.780606 0.000000 C19H14BrClN6O2 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 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6172,-2.7912,-.3574;-3.0419,1.9111,2.271;.5602,.6279,.8887;1.9775,1.2918,-1.8268;1.1644,-1.2089,-.3353;-2.1317,.2516,-.1143;-3.3663,-.2842,-.2489;2.9303,2.4122,-.0926;-1.3911,2.0823,-1.3618;7.8669,-1.1729,.6839;2.5652,-1.1651,-.1417;3.2116,-2.3725,.1916;3.2927,.031,-.2817;-1.1593,-.7051,-.0414;4.5885,-2.3584,.3918;.2615,-.3504,.2123;4.6663,.025,-.0544;5.3151,-1.1673,.2807;2.4305,-3.6508,.3457;2.6523,1.2971,-.7934;-1.7989,-1.9297,-.1097;-1.9558,1.6648,-.2386;-3.1596,-1.5911,-.2321;-2.3607,2.5254,.7819;-2.1814,3.8929,.6046;6.7251,-1.1706,.5023;-1.1998,3.3943,-1.5239;-1.5896,4.3341,-.5733;2.3281,3.6985,-.4141;.7997,-1.9973,-.8548;5.1006,-3.2771,.6514;5.2379,.9371,-.1701;3.0782,-4.4605,.6834;1.6201,-3.5304,1.0709;1.9772,-3.9591,-.6035;-1.3585,-2.9106,-.0407;3.3488,2.3026,.8206;-2.4859,4.5883,1.3766;-.72,3.6994,-2.447;-1.4253,5.3905,-.7465;2.3567,3.8625,-1.4915;2.8973,4.4853,.0814;1.2878,3.741,-.08; 0.1817862 0.0822433 0.0617451 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= 768 768 768 768 768 MxSgAt= 43 MxSgA2= 43. 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= 756 RedAO= T EigKep= 1.41D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 9.66D-07 NBFU= 751 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= 762 762 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 -2.62310403e-02 6.06794425e-01 8.34784298e-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 43 35 17 8 8 7 7 7 7 7 7 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 1 0.008906687 0.011968307 0.003498718 -0.005688972 0.008964332 0.011563771 -0.008860093 -0.012635502 0.008138407 0.016855630 0.000584700 -0.004371468 0.001491878 0.004364252 -0.004234265 -0.005922931 -0.008932427 -0.000926820 0.015725439 -0.000763741 0.011541277 -0.004657696 -0.004186000 0.001215427 0.003683264 0.003004592 -0.011270292 -0.008490448 -0.002562010 -0.005168654 -0.002241006 -0.000023732 -0.001287949 -0.000567291 0.003060970 -0.000820894 0.000417191 -0.001701796 -0.000765232 -0.006757436 -0.000734549 -0.005415658 -0.002547800 0.004903392 -0.000998101 0.009219403 0.007398522 0.000052958 -0.000687491 -0.005791244 -0.000604424 -0.005189024 -0.001309081 -0.003280338 -0.000847672 0.004413388 0.000486678 -0.011199418 0.003059271 0.000963368 -0.001562270 0.008286073 -0.004191449 -0.001262828 -0.000420985 0.003147905 -0.004000201 0.004971937 -0.004880237 0.002153193 -0.005332423 -0.002932251 -0.001180453 -0.003201331 0.004456866 0.006908203 0.001812325 0.004158792 0.001345893 -0.008014557 -0.002710897 0.000008554 -0.004804143 0.001206323 0.003490711 -0.006431794 0.002643131 0.001156249 0.000563990 0.000085770 -0.000581781 0.000502722 -0.000338861 0.000392362 -0.000460473 0.000021836 -0.001470894 0.000812040 -0.000660753 0.000752545 -0.000497113 0.001925117 0.002129453 0.000019805 -0.000864841 -0.000151194 -0.000213816 0.000028178 -0.001570920 0.000778436 0.000617462 -0.000410564 0.000232451 0.001249494 0.000312543 -0.000783600 -0.001385129 0.000002449 -0.001511241 0.000199273 0.001741656 0.001399689 -0.001698002 -0.001921033 -0.001994001 -0.000096522 0.001076113 0.001204369 0.001702286 0.016855630 0.004766050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4246.18201280353 -4246.18201359378 -0.000000790253 -4246.18201358986 0.000000003924 -4246.18201360712 -0.000000017268 -4246.18201360816 -0.000000001039 -4246.18201360833 -0.000000000169 -4246.18201360833 0.000000000000 -4246.18201360828 0.000000000055 -4246.18201360824 0.000000000040 -4246.18201361 9 4.237033447422e+03 -1.670636386729e+04 4.904619176128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414324350 LenY= 1413704194 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) PT384316.900S 2024-08-22T23:35:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br Cl O O N N N N N N 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 H -0.041870 0.275669 -0.207999 -0.350553 0.083320 0.556710 0.132526 -0.088178 -0.032357 -0.291437 0.058658 0.209225 0.070923 0.106161 -0.652909 -0.215728 0.105640 1.517514 -0.563755 -0.197590 -0.305066 -1.845646 -0.451927 1.278024 -0.454316 -1.061720 -0.184750 0.008969 -0.279592 0.330779 0.171226 0.186221 0.172019 0.187756 0.190367 0.195168 0.305171 0.194390 0.180687 0.177498 0.177931 0.166675 0.186168 -0.00000 -482.84574 -101.57076 -62.49848 -56.31896 -56.31491 -56.31481 -19.12026 -19.10067 -14.42184 -14.37117 -14.36378 -14.34491 -14.33871 -14.32723 -10.31213 -10.28738 -10.27706 -10.26361 -10.26207 -10.24868 -10.24512 -10.22898 -10.22763 -10.22427 -10.21235 -10.21168 -10.21013 -10.20668 -10.20299 -10.19989 -10.19986 -10.19584 -10.17462 -9.48537 -8.70817 -7.25014 -7.24017 -7.23966 -6.53997 -6.52644 -6.52620 -2.65085 -2.64694 -2.64677 -2.63602 -2.63602 -1.09442 -1.07150 -1.04937 -0.98391 -0.96823 -0.93222 -0.92964 -0.89604 -0.88737 -0.88112 -0.83164 -0.81759 -0.80631 -0.80077 -0.79508 -0.75335 -0.72363 -0.70701 -0.69652 -0.67162 -0.65278 -0.64338 -0.63941 -0.61722 -0.59780 -0.58917 -0.58456 -0.56271 -0.54071 -0.53245 -0.51966 -0.51353 -0.50910 -0.49819 -0.47608 -0.47467 -0.47168 -0.46276 -0.45848 -0.45059 -0.44617 -0.44058 -0.43812 -0.43053 -0.42806 -0.42484 -0.42193 -0.41841 -0.40771 -0.40559 -0.39528 -0.39384 -0.39007 -0.38361 -0.38109 -0.36928 -0.35876 -0.35373 -0.34540 -0.33865 -0.33074 -0.31915 -0.30997 -0.30843 -0.30013 -0.29385 -0.28467 -0.28150 -0.27515 -0.27144 -0.26548 -0.26233 -0.25644 -0.07678 -0.05855 -0.05070 -0.04289 -0.03906 -0.02026 -0.00396 -0.00130 0.00372 0.00612 0.00923 0.01087 0.01737 0.02053 0.02241 0.02607 0.03098 0.03711 0.03886 0.04204 0.04489 0.04590 0.04976 0.05247 0.05364 0.05559 0.05743 0.06064 0.06371 0.06856 0.07023 0.07343 0.07552 0.07721 0.08284 0.08614 0.08960 0.09319 0.09468 0.09975 0.10239 0.10550 0.10869 0.10979 0.11273 0.11724 0.11924 0.12249 0.12729 0.12882 0.13105 0.13445 0.13637 0.13893 0.14074 0.14375 0.14563 0.14742 0.15344 0.15522 0.15659 0.16297 0.16536 0.16843 0.17032 0.17218 0.17379 0.17618 0.17845 0.17947 0.18283 0.18494 0.18599 0.18715 0.19052 0.19283 0.19600 0.19888 0.20169 0.20288 0.20554 0.20775 0.20954 0.21422 0.21795 0.21929 0.22318 0.22446 0.22719 0.22904 0.23205 0.23358 0.23490 0.23750 0.23955 0.24233 0.24641 0.24780 0.25001 0.25213 0.25276 0.25527 0.25709 0.25834 0.26187 0.26579 0.26912 0.27139 0.27200 0.27399 0.27594 0.27841 0.27954 0.28780 0.29157 0.29170 0.29343 0.29672 0.29866 0.29963 0.30117 0.30623 0.30882 0.30960 0.31188 0.31503 0.31708 0.31946 0.32482 0.32859 0.33106 0.33313 0.33569 0.33984 0.34776 0.34810 0.35666 0.35780 0.35977 0.36377 0.37140 0.37502 0.37803 0.37941 0.38662 0.38759 0.39370 0.39783 0.40482 0.41086 0.41426 0.42274 0.42351 0.42774 0.43719 0.43907 0.44383 0.44618 0.45245 0.45860 0.45960 0.46990 0.47397 0.47968 0.48601 0.48706 0.49115 0.49769 0.50421 0.51613 0.52011 0.52329 0.52754 0.53451 0.54597 0.54629 0.55267 0.55714 0.56189 0.56316 0.57197 0.57763 0.58306 0.58635 0.58988 0.59658 0.60153 0.60368 0.61483 0.61950 0.62107 0.62196 0.62918 0.63489 0.63883 0.64512 0.64754 0.64946 0.65110 0.65310 0.65827 0.66571 0.67432 0.67655 0.67940 0.68175 0.68411 0.68661 0.69088 0.69244 0.69650 0.69910 0.70297 0.70612 0.71394 0.71865 0.71975 0.72512 0.72796 0.73196 0.74199 0.74247 0.74360 0.75142 0.75868 0.76481 0.76674 0.77093 0.77598 0.78247 0.79001 0.79419 0.79817 0.80215 0.81309 0.81766 0.82466 0.82727 0.83684 0.84442 0.84910 0.85031 0.85637 0.86344 0.87301 0.88173 0.88516 0.88855 0.89162 0.89360 0.90071 0.90643 0.91066 0.91429 0.92012 0.92735 0.93091 0.93727 0.93905 0.94400 0.95123 0.95309 0.95439 0.96341 0.97228 0.97363 0.97942 0.98850 0.99112 0.99468 1.00086 1.00697 1.01558 1.01669 1.02592 1.03040 1.03384 1.04152 1.04813 1.06009 1.06539 1.06890 1.07572 1.08160 1.09175 1.09663 1.09906 1.10781 1.11970 1.12391 1.12839 1.13941 1.14972 1.15460 1.17069 1.17451 1.18056 1.18447 1.20299 1.21066 1.22007 1.23312 1.24204 1.24874 1.26263 1.27362 1.27833 1.29203 1.30062 1.31032 1.31673 1.31806 1.32084 1.32983 1.34446 1.34526 1.35003 1.36457 1.37546 1.38060 1.39349 1.39931 1.42663 1.43110 1.44683 1.45448 1.46869 1.47327 1.48491 1.49113 1.49752 1.50825 1.51727 1.52395 1.52580 1.53377 1.54125 1.54548 1.55988 1.56436 1.56877 1.57874 1.58429 1.58485 1.59410 1.59976 1.61049 1.61187 1.62212 1.63097 1.63355 1.63936 1.65624 1.66445 1.67103 1.67633 1.68670 1.69411 1.70148 1.70901 1.71549 1.72464 1.73456 1.74087 1.74727 1.75890 1.76405 1.76751 1.77387 1.78117 1.78435 1.79587 1.79956 1.81028 1.82156 1.83080 1.83497 1.84861 1.85729 1.87309 1.88110 1.88570 1.89685 1.91236 1.91552 1.91798 1.92931 1.93263 1.94771 1.95226 1.95636 1.96170 1.97687 1.98080 1.98899 1.99349 1.99517 2.00538 2.01800 2.02113 2.03154 2.05094 2.05795 2.06242 2.07223 2.07708 2.08245 2.09296 2.09466 2.10289 2.10941 2.12188 2.12971 2.14964 2.15394 2.16196 2.17158 2.18638 2.20827 2.21680 2.22512 2.23826 2.24873 2.26801 2.28497 2.29145 2.29660 2.31868 2.33613 2.34789 2.35519 2.36243 2.37081 2.39008 2.39837 2.41250 2.41689 2.43401 2.44240 2.45310 2.46334 2.47456 2.48036 2.49279 2.50018 2.50665 2.52898 2.53537 2.54898 2.55899 2.56606 2.56734 2.57358 2.58765 2.60394 2.61256 2.62381 2.62993 2.63268 2.64241 2.65135 2.67040 2.68307 2.68934 2.70300 2.71687 2.72800 2.73213 2.74864 2.75057 2.76189 2.76711 2.76989 2.77844 2.77926 2.78973 2.80278 2.82328 2.82468 2.83303 2.83929 2.84575 2.85651 2.86032 2.86971 2.87660 2.87773 2.88911 2.90175 2.90567 2.90819 2.92445 2.93295 2.95888 2.96588 2.96916 2.97263 2.98208 2.99359 3.00301 3.00458 3.00912 3.02782 3.03575 3.03862 3.04405 3.04785 3.06016 3.06792 3.08395 3.10544 3.11540 3.13065 3.15529 3.19876 3.20402 3.21174 3.22538 3.23468 3.24073 3.26474 3.31104 3.33013 3.33520 3.35621 3.36702 3.37793 3.39478 3.40281 3.43278 3.44832 3.45452 3.49546 3.50728 3.52417 3.58194 3.60826 3.62186 3.64921 3.65633 3.67843 3.69716 3.74063 3.76664 3.79415 3.79942 3.82854 3.83851 3.84367 3.88565 3.94247 3.97396 3.97563 3.98469 4.00212 4.00700 4.01293 4.02524 4.02899 4.03752 4.04613 4.05578 4.10167 4.12327 4.13984 4.15287 4.22409 4.23146 4.28453 4.30125 4.34945 4.37248 4.38826 4.49860 4.57343 4.60168 4.61296 4.83269 4.84703 4.86278 4.96579 5.03363 5.10169 5.15920 5.22573 5.26053 5.26514 5.35609 5.41578 5.81962 5.84531 6.75923 7.55216 7.61146 7.75075 9.82798 23.56744 23.61966 23.71525 23.86983 23.89031 23.90696 23.91294 23.92491 23.93160 23.95391 23.96784 23.98524 24.01677 24.02974 24.07795 24.12171 24.12961 24.13902 24.45946 25.91245 26.25906 26.74562 35.53394 35.55528 35.61331 35.65383 35.68247 35.88791 48.01108 50.03676 50.04314 215.83089 289.74894 289.80687 289.969681020 .82283 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 43 Br Cl O O N N N N N N 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 H -0.042756 0.308326 -0.215340 -0.335918 0.058382 0.598013 0.086325 -0.084057 -0.016634 -0.288725 0.107142 0.215870 0.074980 0.047376 -0.690392 -0.151820 0.098642 1.484103 -0.561666 -0.258235 -0.265422 -1.913777 -0.444149 1.307593 -0.461887 -1.067383 -0.176234 0.026944 -0.294550 0.332468 0.173113 0.186787 0.173925 0.188183 0.191041 0.199043 0.305163 0.197861 0.182449 0.180919 0.177791 0.168508 0.197998 -0.00000 -1.34553890e-01 5.33969264e-01 6.79768814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3420 1.3572 1.7278 2.2236 -259.1317 -127.2907 -198.2587 -0.5085 -1.2790 2.8824 -64.2380 67.6030 -3.3650 -0.5085 -1.2790 2.8824 -697.2951 55.9685 8.4894 -28.0175 78.4887 -37.6890 -70.1656 -22.1061 -5.2681 11.9484 -19407.6456 -4755.6909 -1101.2415 1301.9373 -524.0497 183.9343 -5.7620 18.5418 42.5950 -2924.4386 -2502.7395 -1115.2117 108.3331 27.5437 140.0347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4246.1820136 2.874E-9 6.086E-6 -26.2466201,41.4282396,-15.1816195,-12.6240166,-19.4856181,-23.5680381 C01 [X(C19H14Br1Cl1N6O2)] -0.3212691 -0.3774648 0.7208467 0.000006880 -0.000002599 0.000000042 -0.000002443 -0.000000571 -0.000001684 0.000002866 0.000008587 -0.000006715 -0.000001510 -0.000003326 0.000000443 -0.000012522 -0.000006773 -0.000012330 0.000008110 0.000008744 -0.000015677 -0.000003104 -0.000015765 0.000000476 -0.000003577 0.000002708 0.000008090 -0.000001873 0.000005404 0.000009799 0.000001252 0.000007422 -0.000001831 0.000017238 0.000000166 0.000004242 -0.000000573 0.000003080 -0.000009097 0.000000136 0.000001724 0.000002029 -0.000010684 -0.000000211 0.000010160 0.000006534 0.000006473 -0.000000047 0.000012541 -0.000010305 0.000013345 -0.000000981 0.000005040 -0.000002773 -0.000001378 0.000001433 -0.000003469 0.000006814 0.000000415 -0.000005961 -0.000001752 0.000001156 0.000000986 0.000011438 -0.000003327 0.000002329 -0.000001383 -0.000014822 -0.000000855 -0.000002277 0.000007079 -0.000005447 -0.000010809 0.000001704 0.000010450 -0.000006896 -0.000001062 0.000003321 0.000006909 0.000001848 -0.000006141 -0.000005149 -0.000012930 0.000006531 -0.000005679 0.000000171 0.000000911 -0.000006191 0.000001275 -0.000000616 0.000002338 -0.000000208 0.000001005 0.000006376 0.000004244 -0.000004286 0.000001158 0.000002046 -0.000001952 0.000009396 0.000002371 -0.000006108 0.000006604 0.000001751 -0.000002811 0.000008142 0.000003259 -0.000002452 0.000007662 -0.000000732 -0.000000577 -0.000004442 0.000001667 -0.000004708 -0.000007514 0.000000316 0.000003288 -0.000005932 -0.000005550 0.000004087 -0.000007825 -0.000002646 0.000004203 -0.000006570 -0.000002213 0.000003180 -0.000007517 0.000002559 0.000003834 -0.000003813 0.000000399 0.000002785 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1295,3.7721,1.9358;.6546,-.7651,4.1248;-1.0893,-.7056,.4522;-.1542,-2.0997,-2.1945;-.857,.7107,-1.3303;1.4906,.2374,1.3737;2.412,1.0616,1.9226;-1.9238,-3.1813,-1.2621;2.009,-1.8808,.5369;-6.3468,-.9857,-4.9285;-1.9872,.3188,-2.0856;-2.8007,1.3419,-2.6132;-2.2902,-1.0363,-2.312;.6497,.8974,.5232;-3.9215,.9857,-3.357;-.5054,.2124,-.1136;-3.4293,-1.3687,-3.0402;-4.2442,-.3604,-3.5638;-2.4775,2.7918,-2.3657;-1.3515,-2.1419,-1.8978;1.0311,2.2269,.5372;1.5925,-1.1739,1.5769;2.1218,2.2536,1.4266;1.261,-1.742,2.8071;1.3927,-3.1182,2.9575;-5.4052,-.7059,-4.3188;2.116,-3.2052,.6746;1.8301,-3.8627,1.8681;-1.1422,-4.2897,-.7321;-.3156,1.4874,-1.6881;-4.5591,1.7595,-3.7672;-3.6662,-2.4079,-3.2301;-3.2552,3.4362,-2.7771;-2.389,2.9968,-1.2946;-1.5272,3.0748,-2.8329;.5706,3.0527,.0206;-2.8662,-3.0618,-.9177;1.1451,-3.5908,3.8996;2.4433,-3.7542,-.2012;1.9385,-4.9378,1.9421;-.3999,-4.6045,-1.4659;-1.8131,-5.1234,-.5238;-.6262,-4.0034,.1885; Gaussian 16 GINC-DEPAZ14 ALCAMI Optimization Cyantraniliprole CONF81 octanol EM64L-G16RevC.01 123 C1[X(C19H14BrClN6O2)] 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 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1295,3.7721,1.9358;.6546,-.7651,4.1248;-1.0893,-.7056,.4522;-.1542,-2.0997,-2.1945;-.857,.7107,-1.3303;1.4906,.2374,1.3737;2.412,1.0616,1.9226;-1.9238,-3.1813,-1.2621;2.009,-1.8808,.5369;-6.3468,-.9857,-4.9285;-1.9872,.3188,-2.0856;-2.8007,1.3419,-2.6132;-2.2902,-1.0363,-2.312;.6497,.8974,.5232;-3.9215,.9857,-3.357;-.5054,.2124,-.1136;-3.4293,-1.3687,-3.0402;-4.2442,-.3604,-3.5638;-2.4775,2.7918,-2.3657;-1.3515,-2.1419,-1.8978;1.0311,2.2269,.5372;1.5925,-1.1739,1.5769;2.1218,2.2536,1.4266;1.261,-1.742,2.8071;1.3927,-3.1182,2.9575;-5.4052,-.7059,-4.3188;2.116,-3.2052,.6746;1.8301,-3.8627,1.8681;-1.1422,-4.2897,-.7321;-.3156,1.4874,-1.6881;-4.5591,1.7595,-3.7672;-3.6662,-2.4079,-3.2301;-3.2552,3.4362,-2.7771;-2.389,2.9968,-1.2946;-1.5272,3.0748,-2.8329;.5706,3.0527,.0206;-2.8662,-3.0618,-.9177;1.1451,-3.5908,3.8996;2.4433,-3.7542,-.2012;1.9385,-4.9378,1.9421;-.3999,-4.6045,-1.4659;-1.8131,-5.1234,-.5238;-.6262,-4.0034,.1885; Optimization Cyantraniliprole CONF81 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 79 35 16 16 14 14 14 14 14 14 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 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 2 2 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 1 24.5000000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 19 21 21 22 24 25 25 27 27 28 29 29 29 23 24 16 20 11 16 30 7 14 22 23 20 29 37 22 27 26 12 13 15 19 17 20 16 21 18 31 18 32 26 33 34 35 23 36 24 25 28 38 28 39 40 41 42 43 1.8922 1.7489 1.2263 1.2342 1.4147 1.361 1.0121 1.3526 1.3661 1.4295 1.3232 1.3461 1.4562 1.0105 1.3247 1.3358 1.1561 1.4095 1.4069 1.3915 1.5059 1.3923 1.5083 1.4863 1.3832 1.3996 1.0834 1.3981 1.0826 1.4274 1.0906 1.0941 1.0961 1.4076 1.0774 1.395 1.3906 1.3901 1.0827 1.3923 1.0842 1.083 1.0902 1.0902 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 16 7 7 14 6 20 20 29 22 5 5 12 11 11 15 11 11 17 6 6 16 12 12 18 3 3 5 13 13 18 15 15 17 12 12 12 33 33 34 4 4 8 14 14 23 6 6 9 1 1 7 2 2 22 24 24 28 9 9 28 25 25 27 8 8 8 41 41 42 5 5 5 6 6 6 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 29 29 29 16 30 30 14 22 22 23 29 37 37 27 12 13 13 15 19 19 17 20 20 16 21 21 18 31 31 5 14 14 18 32 32 17 26 26 33 34 35 34 35 35 8 13 13 23 36 36 9 24 24 7 21 21 22 25 25 28 38 38 28 39 39 27 40 40 41 42 43 42 43 43 125.6094 116.8202 117.309 112.1813 119.6939 127.5456 104.3268 122.1005 117.7881 117.8128 118.2568 117.3799 121.6485 120.9707 118.6289 120.8912 120.4757 119.3574 121.8597 118.5451 121.4962 106.7574 131.4301 120.7248 119.5801 119.6883 124.3032 121.1568 114.5222 120.0391 119.9907 119.9373 120.2558 119.9038 119.8394 110.7263 111.0163 111.3874 108.4389 107.7475 107.3787 123.531 120.8376 115.5361 103.7852 127.8739 128.2908 115.958 120.7002 123.3414 120.3464 126.7176 112.9353 121.284 120.2747 118.4234 118.3606 120.2947 121.3394 122.6896 116.2957 121.0147 118.912 120.6364 120.4492 109.8929 108.7412 111.1249 109.0758 108.7254 109.2516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 10 10 26 26 18 18 42 42 -1 -2 179.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1311 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 16 16 30 30 11 11 30 30 14 22 7 7 22 22 7 7 14 14 6 6 29 29 37 37 20 20 20 37 37 37 27 27 22 22 5 5 13 13 5 5 12 12 11 11 19 19 11 11 11 15 15 15 11 11 20 20 11 11 17 17 6 6 21 21 6 6 16 16 12 12 31 31 13 13 32 32 14 14 36 36 6 6 9 9 2 2 22 22 24 24 38 38 9 9 39 39 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 11 11 11 11 16 16 16 16 7 7 14 14 14 14 22 22 22 22 23 23 20 20 20 20 29 29 29 29 29 29 22 22 27 27 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 16 16 16 16 21 21 21 21 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 12 13 12 13 3 14 3 14 23 23 16 21 16 21 9 24 9 24 1 21 4 13 4 13 41 42 43 41 42 43 6 24 28 39 15 19 15 19 17 20 17 20 18 31 18 31 33 34 35 33 34 35 18 32 18 32 4 8 4 8 3 5 3 5 23 36 23 36 17 26 17 26 15 26 15 26 1 7 1 7 2 25 2 25 28 38 28 38 27 40 27 40 25 40 25 40 131.8559 -48.4886 -42.0875 137.5679 4.4737 -174.0023 178.3906 -0.0854 1.2327 173.1537 -175.2707 -1.0357 13.5867 -172.1783 -105.8071 74.4131 64.7459 -115.0339 178.7487 -0.9714 7.1092 -176.4211 169.5044 -14.026 -44.7985 -164.1252 75.5866 152.8104 33.4837 -86.8045 -179.7422 0.0311 -1.117 178.9884 -179.814 -0.5569 0.5281 179.7851 178.7473 -6.9381 -1.6095 172.7051 0.7656 179.82 -178.4947 0.5597 -175.3518 -54.8441 64.7664 3.8916 124.3993 -115.9903 1.3948 179.3073 -173.1088 4.8037 -49.4938 133.9335 124.8654 -51.7073 30.8938 -150.5773 -141.7358 36.7932 0.3895 -177.1868 173.8299 -3.7464 -0.9772 179.3991 179.9694 0.3457 -0.1256 179.4984 -178.0393 1.5847 -179.3239 0.3748 -1.7615 177.9372 2.28 -179.2576 -177.483 0.9794 177.5772 -1.5962 -0.9013 179.9254 -0.0928 -179.5336 179.0715 -0.3693 1.1527 -179.4054 -178.9575 0.4844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00308 0.00369 0.00486 0.00624 0.00662 0.00910 0.01101 0.01156 0.01346 0.01472 0.01612 0.01685 0.01710 0.01826 0.01849 0.01919 0.02055 0.02329 0.02468 0.02543 0.02558 0.02738 0.02759 0.02796 0.02963 0.03002 0.03235 0.03727 0.03862 0.04758 0.05203 0.05327 0.05608 0.05912 0.05937 0.06041 0.06246 0.06869 0.08640 0.09513 0.09987 0.10867 0.11951 0.11986 0.12152 0.12286 0.12599 0.12880 0.13014 0.13274 0.14694 0.14809 0.15598 0.16038 0.16186 0.16239 0.17251 0.17757 0.17775 0.18551 0.18848 0.19011 0.19407 0.19548 0.19837 0.19943 0.20201 0.20630 0.21651 0.22305 0.22518 0.22589 0.22978 0.23522 0.24542 0.25397 0.25933 0.27101 0.30640 0.31134 0.32436 0.32741 0.32827 0.33337 0.33675 0.34143 0.34278 0.34393 0.34654 0.35098 0.35509 0.35690 0.36051 0.36104 0.36241 0.36413 0.36744 0.36893 0.37001 0.37881 0.40009 0.42067 0.43476 0.44110 0.44679 0.45163 0.46076 0.46357 0.46622 0.46763 0.47590 0.48078 0.48198 0.48921 0.50548 0.50776 0.54878 0.56486 0.75234 0.77606 1.21582 1.34528 Angle between quadratic step and forces= 72.75 degrees. 1 2 0.00056069 0.00000025 0.00000015 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.57582 3.30497 2.31736 2.33235 2.67344 2.57185 1.91267 2.55607 2.58152 2.70129 2.50049 2.54371 2.75176 1.90951 2.50336 2.52428 2.18478 2.66364 2.65874 2.62948 2.84580 2.63108 2.85025 2.80862 2.61391 2.64488 2.04726 2.64207 2.04585 2.69733 2.06085 2.06757 2.07139 2.65999 2.03603 2.63613 2.62788 2.62699 2.04602 2.63110 2.04877 2.04666 2.06019 2.06024 2.06645 2.19230 2.03890 2.04743 1.95793 2.08905 2.22609 1.82085 2.13106 2.05579 2.05622 2.06397 2.04867 2.12317 2.11134 2.07046 2.10995 2.10270 2.08318 2.12685 2.06900 2.12051 1.86327 2.29389 2.10705 2.08707 2.08895 2.16950 2.11459 1.99879 2.09508 2.09423 2.09330 2.09886 2.09272 2.09159 1.93254 1.93760 1.94408 1.89262 1.88055 1.87411 2.15602 2.10901 2.01648 1.81139 2.23182 2.23910 2.02385 2.10662 2.15271 2.10044 2.21164 1.97109 2.11681 2.09919 2.06688 2.06578 2.09954 2.11777 2.14134 2.02974 2.11210 2.07541 2.10550 2.10223 1.91799 1.89789 1.93950 1.90373 1.89762 1.90680 3.14125 3.14388 2.30132 -0.84629 -0.73457 2.40101 0.07808 -3.03691 3.11350 -0.00149 0.02151 3.02210 -3.05905 -0.01808 0.23713 -3.00508 -1.84668 1.29875 1.13003 -2.00772 3.11975 -0.01695 0.12408 -3.07913 2.95841 -0.24480 -0.78188 -2.86453 1.31923 2.66705 0.58440 -1.51502 -3.13709 0.00054 -0.01950 3.12394 -3.13835 -0.00972 0.00922 3.13784 3.11973 -0.12109 -0.02809 3.01427 0.01336 3.13845 -3.11532 0.00977 -3.06047 -0.95721 1.13039 0.06792 2.17118 -2.02441 0.02434 3.12950 -3.02132 0.08384 -0.86383 2.33758 2.17931 -0.90246 0.53920 -2.62807 -2.47376 0.64216 0.00680 -3.09249 3.03390 -0.06539 -0.01705 3.13110 3.14106 0.00603 -0.00219 3.13284 -3.10737 0.02766 -3.12979 0.00654 -0.03074 3.10559 0.03979 -3.12864 -3.09766 0.01709 3.09931 -0.02786 -0.01573 3.14029 -0.00162 -3.13345 3.12539 -0.00645 0.02012 -3.13121 -3.12340 0.00845 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 -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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00006 0.00004 -0.00000 -0.00004 -0.00003 0.00006 0.00004 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00011 -0.00004 -0.00007 0.00002 -0.00003 0.00009 0.00000 -0.00006 0.00008 0.00009 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00009 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00003 -0.00001 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00008 0.00038 0.00033 0.00034 0.00029 -0.00018 -0.00024 -0.00014 -0.00020 -0.00010 0.00048 -0.00022 0.00012 -0.00084 -0.00050 0.00062 0.00058 0.00129 0.00124 0.00006 0.00004 -0.00015 -0.00012 0.00029 0.00032 -0.00119 -0.00121 -0.00118 -0.00163 -0.00165 -0.00162 -0.00004 0.00001 -0.00001 -0.00003 -0.00002 -0.00008 0.00002 -0.00003 0.00009 0.00006 0.00004 0.00001 -0.00006 -0.00004 -0.00001 0.00001 -0.00005 -0.00007 -0.00005 -0.00011 -0.00012 -0.00010 -0.00007 -0.00009 -0.00004 -0.00006 0.00005 0.00003 0.00001 -0.00001 0.00011 0.00017 -0.00031 -0.00025 -0.00008 -0.00013 0.00029 0.00024 0.00003 0.00003 0.00001 0.00000 0.00003 0.00004 0.00006 0.00006 0.00001 0.00003 0.00006 0.00007 -0.00002 0.00004 -0.00006 -0.00001 0.00006 0.00003 0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00001 -0.00006 0.00004 -0.00000 -0.00004 -0.00003 0.00006 0.00004 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00011 -0.00004 -0.00007 0.00002 -0.00003 0.00009 0.00000 -0.00006 0.00008 0.00009 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00009 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00003 -0.00001 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00008 0.00038 0.00033 0.00034 0.00029 -0.00018 -0.00024 -0.00014 -0.00020 -0.00010 0.00048 -0.00022 0.00012 -0.00084 -0.00050 0.00062 0.00058 0.00129 0.00124 0.00006 0.00004 -0.00015 -0.00012 0.00029 0.00032 -0.00119 -0.00121 -0.00118 -0.00163 -0.00165 -0.00162 -0.00004 0.00001 -0.00001 -0.00003 -0.00002 -0.00008 0.00002 -0.00003 0.00009 0.00006 0.00004 0.00001 -0.00006 -0.00004 -0.00001 0.00001 -0.00005 -0.00007 -0.00005 -0.00011 -0.00012 -0.00010 -0.00007 -0.00009 -0.00004 -0.00006 0.00005 0.00003 0.00001 -0.00001 0.00011 0.00017 -0.00031 -0.00025 -0.00008 -0.00013 0.00029 0.00024 0.00003 0.00003 0.00001 0.00000 0.00003 0.00004 0.00006 0.00006 0.00001 0.00003 0.00006 0.00007 -0.00002 0.00004 -0.00006 -0.00001 0.00006 0.00003 0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 3.57582 3.30494 2.31734 2.33236 2.67338 2.57189 1.91267 2.55602 2.58149 2.70135 2.50053 2.54369 2.75175 1.90950 2.50333 2.52430 2.18478 2.66368 2.65874 2.62947 2.84581 2.63109 2.85024 2.80859 2.61393 2.64489 2.04726 2.64206 2.04585 2.69732 2.06085 2.06758 2.07140 2.65996 2.03603 2.63614 2.62788 2.62700 2.04602 2.63109 2.04877 2.04666 2.06021 2.06023 2.06645 2.19241 2.03886 2.04736 1.95795 2.08903 2.22618 1.82085 2.13100 2.05587 2.05631 2.06396 2.04865 2.12320 2.11131 2.07048 2.10995 2.10268 2.08318 2.12688 2.06897 2.12047 1.86326 2.29398 2.10705 2.08706 2.08896 2.16950 2.11461 1.99877 2.09510 2.09421 2.09330 2.09884 2.09273 2.09160 1.93253 1.93759 1.94413 1.89262 1.88052 1.87410 2.15597 2.10905 2.01650 1.81140 2.23183 2.23908 2.02387 2.10657 2.15274 2.10044 2.21165 1.97108 2.11678 2.09922 2.06687 2.06577 2.09954 2.11777 2.14133 2.02975 2.11210 2.07542 2.10550 2.10222 1.91805 1.89786 1.93949 1.90374 1.89759 1.90679 3.14127 3.14396 2.30170 -0.84595 -0.73423 2.40130 0.07790 -3.03716 3.11337 -0.00169 0.02141 3.02258 -3.05927 -0.01796 0.23629 -3.00558 -1.84606 1.29933 1.13132 -2.00648 3.11981 -0.01691 0.12393 -3.07925 2.95870 -0.24448 -0.78307 -2.86573 1.31805 2.66542 0.58275 -1.51665 -3.13713 0.00055 -0.01950 3.12391 -3.13837 -0.00980 0.00924 3.13781 3.11982 -0.12104 -0.02805 3.01428 0.01330 3.13841 -3.11533 0.00978 -3.06052 -0.95728 1.13034 0.06782 2.17106 -2.02451 0.02427 3.12941 -3.02136 0.08378 -0.86378 2.33761 2.17933 -0.90247 0.53931 -2.62790 -2.47407 0.64191 0.00671 -3.09263 3.03419 -0.06514 -0.01702 3.13113 3.14107 0.00604 -0.00216 3.13288 -3.10732 0.02772 -3.12978 0.00657 -0.03068 3.10566 0.03978 -3.12860 -3.09773 0.01709 3.09937 -0.02782 -0.01573 3.14027 -0.00162 -3.13346 3.12541 -0.00643 0.02012 -3.13120 -3.12337 0.00849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.002253 0.000561 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.390725e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 787 A 756 A 756 1231 787 119 119 3318.5821697568 43 43 43 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 -0.0541435567 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.612698 0.000000 6.328424 4.066049 0.000000 7.894311 6.509185 3.134186 0.000000 5.994323 5.849879 2.288487 3.023075 0.000000 3.936483 3.045043 2.897256 4.571619 3.612022 0.000000 2.803824 3.357826 4.188535 5.790485 4.624967 1.352612 0.000000 9.171244 6.442459 3.124786 2.273910 4.036092 5.503897 6.851519 0.000000 5.930247 3.994019 3.314767 3.491148 4.291423 2.335806 3.277290 4.516018 0.000000 12.631590 11.446908 7.528102 6.860303 6.779618 10.131079 11.306867 6.150267 10.024541 0.000000 7.367342 6.835442 2.880308 3.036625 1.414726 4.905962 5.997491 3.596227 5.261733 5.365645 0.000000 7.859219 7.859987 4.064223 4.361634 2.412962 5.960750 6.915475 4.801391 6.591099 4.832527 1.409538 0.000000 8.398660 7.083633 3.031886 2.388881 2.463682 5.431456 6.666546 2.416040 5.226095 4.827548 1.406942 2.450985 0.000000 4.050774 3.966827 2.366158 4.124913 2.395881 1.366080 2.256313 5.142550 3.093023 9.067415 3.754146 4.683968 4.518866 0.000000 9.246318 8.943316 5.039006 5.006311 3.684312 7.227003 8.245712 5.073717 7.651783 3.498361 2.408826 1.391464 2.800311 5.996556 0.000000 5.484910 4.501713 1.226295 3.130332 1.360967 2.489297 3.657623 3.853266 3.335667 7.664269 2.468973 3.576632 3.094747 1.486255 4.773580 0.000000 9.706032 8.269280 4.255900 3.460629 3.723518 6.802050 8.040929 2.951912 6.529437 3.496275 2.416346 2.815087 1.392307 5.871233 2.426022 4.428795 0.000000 10.084400 9.125616 5.118683 4.650593 4.196307 7.591046 8.742248 4.317311 7.630851 2.583498 2.782161 2.425922 2.417060 6.498879 1.399609 5.119622 1.398122 0.000000 7.134659 8.036680 4.700996 5.417883 2.833571 6.021112 6.729764 6.099312 7.098403 5.984057 2.536579 1.505934 3.833049 4.659769 2.515854 3.951526 4.320906 3.806937 0.000000 8.351714 6.495535 2.766635 1.234228 2.950225 4.943806 6.246714 1.346073 4.157979 5.956097 2.548460 3.840428 1.508286 4.370733 4.303000 3.072733 2.494076 3.783782 5.082120 0.000000 2.957506 4.686659 3.619827 5.252349 3.058036 2.206599 2.276810 6.420116 4.222576 9.727767 4.430616 5.038991 5.458731 1.383219 6.421342 2.615902 6.754425 7.165312 4.588744 5.540118 0.000000 5.191673 2.745626 2.945519 4.258148 4.243024 1.429463 2.405934 4.945093 1.324720 10.265877 5.334445 6.571622 5.497027 2.507894 7.707822 3.029934 6.824551 7.820187 6.916310 4.655924 3.600220 0.000000 1.892241 4.306391 4.474070 6.102786 4.342161 2.113338 1.323202 7.289295 4.230579 11.072422 5.741342 6.432935 6.653279 2.196028 7.810995 3.666198 7.993041 8.500782 5.985424 6.514279 1.407608 3.471331 0.000000 5.886907 1.748916 3.484797 5.210274 5.255471 2.454683 3.157156 5.364050 2.394207 10.876179 6.223892 7.442325 6.270099 3.543576 8.502636 3.933269 7.505351 8.532578 7.828810 5.396403 4.578004 1.394981 4.314115 0.000000 7.178894 2.728508 4.272872 5.474815 6.173068 3.711908 4.425081 5.367319 2.787489 11.253284 6.976378 8.277070 6.757598 4.754320 9.217096 4.911952 7.892113 9.050257 8.845507 5.661937 5.878724 2.393008 5.633073 1.390615 0.000000 11.489770 10.393260 6.433490 5.833346 5.623552 8.991465 10.158112 5.252684 8.940279 1.156136 4.209517 3.726403 3.720214 7.916888 2.447081 6.521900 2.445003 1.427363 4.961846 4.935157 8.579574 9.162202 9.920923 9.812795 10.245727 0.000000 7.162420 4.471490 4.070799 3.821993 5.309641 3.568142 4.455464 4.480095 1.335790 10.389391 6.072374 7.460537 5.747839 4.359446 8.382596 4.378650 6.922651 8.155279 8.142934 4.446470 5.541130 2.283575 5.510359 2.723857 2.396367 9.367409 0.000000 7.744883 4.008778 4.527158 4.852891 6.194053 4.143783 4.958940 4.935010 2.394127 11.015112 6.905726 8.283392 6.514456 5.085422 9.159098 5.097851 7.614031 8.869538 8.986828 5.221650 6.284414 2.715019 6.139167 2.388071 1.390144 10.029583 1.392319 0.000000 9.505641 6.264297 3.775080 2.812603 5.044092 5.644516 6.950975 1.456168 4.164468 7.457470 4.876930 6.164727 3.794495 5.629633 6.514895 4.588737 4.369287 5.751526 7.389092 2.452665 6.985768 4.745352 7.624183 4.979160 4.627220 6.624257 3.710868 3.972130 0.000000 5.497356 6.309084 3.160496 3.626294 1.012141 3.768187 4.545047 4.956261 4.658271 7.279611 2.077981 2.655744 3.264584 2.483823 4.004929 2.034850 4.436339 4.729366 2.614282 3.780098 2.704133 4.624202 4.028543 5.755144 6.761026 6.134810 5.789253 6.773068 5.913725 0.000000 9.782166 9.789836 5.993337 6.063823 4.554609 8.083615 9.025343 6.134461 8.655507 3.475740 3.393828 2.144328 3.883626 6.803102 1.083365 5.672328 3.404475 2.152804 2.713464 5.385586 7.070895 8.660633 8.476737 9.452880 10.219494 2.664305 9.430533 10.207274 7.581552 4.733342 0.000000 10.538499 8.686956 4.806004 3.674388 4.607186 7.401668 8.690873 2.739894 6.831951 3.477480 3.400545 3.897472 2.148835 6.605956 3.405512 5.154486 1.082617 2.153500 5.403357 2.683930 7.598602 7.230739 8.770117 7.821043 8.023910 2.665715 7.022501 7.636569 4.018916 5.364476 4.295673 0.000000 7.942873 8.976308 5.681046 6.371940 3.908085 7.069930 7.735770 6.918011 8.183237 5.808657 3.435689 2.149321 4.599047 5.708340 2.604858 5.004884 4.815248 4.001427 1.090554 5.959243 5.551530 7.981864 6.926907 8.854053 9.871637 4.914977 9.212605 10.035575 8.266580 3.691197 2.343501 5.876009 0.000000 6.441379 7.265354 4.295132 5.637204 2.752195 5.457587 6.094622 6.195606 6.818215 6.688031 2.821057 2.155628 4.160608 4.116450 3.262845 3.563113 4.815242 4.456623 1.094112 5.276945 3.955452 6.441437 5.320248 7.252823 8.353136 5.652719 7.914374 8.651966 7.413730 2.594607 3.514825 5.881104 1.772338 0.000000 6.701605 8.241015 5.027436 5.391507 2.880292 5.903654 6.494915 6.462463 6.958360 6.641452 2.892337 2.161778 4.213678 4.554419 3.220545 4.078242 4.837978 4.440430 1.096135 5.302793 4.315232 6.872398 5.668583 7.923743 8.967047 5.616176 8.063113 9.027749 7.667957 2.301826 3.434504 5.898568 1.766235 1.764941 0.000000 3.276226 5.605985 4.131149 5.655022 3.057451 3.256245 3.312459 6.835923 5.164822 9.415603 4.295646 4.607567 5.508639 2.214500 5.988275 3.040280 6.702005 6.905047 3.879911 5.861623 1.077421 4.618461 2.240918 5.588464 6.883431 8.286636 6.478992 7.267936 7.577002 2.480910 6.506477 7.637754 4.755101 3.239195 3.541671 0.000000 9.528561 6.564947 3.253602 3.148163 4.294055 5.925971 7.275251 1.010467 5.222864 5.701836 3.683101 4.719254 2.525557 5.487552 4.842063 4.115864 2.772869 4.024669 6.042508 2.025136 6.728815 5.446790 7.657001 5.714054 5.758366 4.854257 5.232446 5.518855 2.124744 5.272064 5.850676 2.532741 6.769996 6.089000 6.566513 7.076684 0.000000 7.874429 2.876846 5.020131 6.407053 7.061407 4.599455 5.211450 6.019085 3.870150 11.868077 7.805105 9.072927 7.543916 5.638297 9.963574 5.770144 8.603775 9.756160 9.649625 6.476294 6.720516 3.381842 6.420809 2.150601 1.082706 10.898239 3.390046 2.161110 5.212790 7.690549 10.951927 8.682220 10.645224 9.103106 9.843707 7.714498 6.291057 0.000000 7.853800 5.554138 4.711691 3.668490 5.665853 4.395558 5.263422 4.530487 2.059824 10.357495 6.306351 7.699849 5.852160 5.037808 8.540245 4.943258 6.945392 8.218726 8.470494 4.458516 6.189791 3.247098 6.232701 3.807359 3.389017 9.372586 1.084164 2.160910 3.663900 6.107122 9.599545 6.950705 9.529427 8.373907 8.326238 7.063285 5.402204 4.304478 0.000000 8.790916 4.881055 5.412854 5.435597 7.101313 5.225568 6.018132 5.316929 3.365165 11.466051 7.698424 9.090953 7.155433 6.142025 9.874568 6.059928 8.147130 9.460075 9.889622 5.778041 7.357353 3.797416 7.212164 3.379363 2.154056 10.537427 2.154048 1.083048 4.130626 7.716376 10.939343 8.035204 10.925634 9.600061 9.950553 8.331354 5.897750 2.505193 2.499820 0.000000 9.705407 6.863650 4.399523 2.620117 5.336483 5.922947 7.175884 2.095073 4.151178 7.774963 5.209834 6.514538 4.125577 5.943827 6.872202 5.004160 4.703829 6.098483 7.734997 2.675108 7.261442 4.999759 7.858671 5.404720 4.998914 6.956300 3.587395 4.079069 1.090208 6.096519 7.943227 4.313430 8.632737 7.859041 7.881042 7.860268 2.960267 5.674848 3.225876 4.146550 0.000000 10.469413 6.833347 4.581872 3.832220 5.966660 6.576714 7.879766 2.080667 5.123245 7.554857 5.664563 6.865911 4.486564 6.588768 7.056398 5.508968 4.800243 6.151226 8.153753 3.315140 7.952541 5.622267 8.585309 5.654993 5.139782 6.842427 4.533584 4.536897 1.090231 6.877571 8.089152 4.258160 8.967934 8.176966 8.521996 8.533880 2.348280 5.537746 4.482814 4.493304 1.775966 0.000000 8.810013 5.255640 3.340583 3.086384 4.958087 4.885681 6.155648 2.112814 3.401590 8.247153 5.070070 6.414843 4.221942 5.075235 6.951275 4.228298 5.022354 6.359326 7.491705 2.888581 6.456429 3.854406 6.945087 3.941108 3.539302 7.350368 2.897070 2.978956 1.093520 5.810956 8.020389 4.845011 8.429374 7.369494 7.748672 7.158850 2.669846 4.132798 3.104149 3.244363 1.774764 1.780606 0.000000 C19H14BrClN6O2 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 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6172,-2.7912,-.3574;-3.0419,1.9111,2.271;.5602,.6279,.8887;1.9775,1.2918,-1.8268;1.1644,-1.2089,-.3353;-2.1317,.2516,-.1143;-3.3663,-.2842,-.2489;2.9303,2.4122,-.0926;-1.3911,2.0823,-1.3618;7.8669,-1.1729,.6839;2.5652,-1.1651,-.1417;3.2116,-2.3725,.1916;3.2927,.031,-.2817;-1.1593,-.7051,-.0414;4.5885,-2.3584,.3918;.2615,-.3504,.2123;4.6663,.025,-.0544;5.3151,-1.1673,.2807;2.4305,-3.6508,.3457;2.6523,1.2971,-.7934;-1.7989,-1.9297,-.1097;-1.9558,1.6648,-.2386;-3.1596,-1.5911,-.2321;-2.3607,2.5254,.7819;-2.1814,3.8929,.6046;6.7251,-1.1706,.5023;-1.1998,3.3943,-1.5239;-1.5896,4.3341,-.5733;2.3281,3.6985,-.4141;.7997,-1.9973,-.8548;5.1006,-3.2771,.6514;5.2379,.9371,-.1701;3.0782,-4.4605,.6834;1.6201,-3.5304,1.0709;1.9772,-3.9591,-.6035;-1.3585,-2.9106,-.0407;3.3488,2.3026,.8206;-2.4859,4.5883,1.3766;-.72,3.6994,-2.447;-1.4253,5.3905,-.7465;2.3567,3.8625,-1.4915;2.8973,4.4853,.0814;1.2878,3.741,-.08; 0.1817862 0.0822433 0.0617451 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= 756 RedAO= T EigKep= 1.41D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 9.66D-07 NBFU= 751 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= 762 762 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18201360806 -4246.18201360803 0.000000000035 -4246.18201361 2 4.237033447254e+03 -1.670636386792e+04 4.904619176929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414324350 LenY= 1413704194 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13368 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 750000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 7.52D-14 1.00D-09 XBig12= 4.25D+02 1.20D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 7.52D-14 1.00D-09 XBig12= 9.81D+01 1.69D+00. 129 vectors produced by pass 2 Test12= 7.52D-14 1.00D-09 XBig12= 3.23D+00 1.17D-01. 129 vectors produced by pass 3 Test12= 7.52D-14 1.00D-09 XBig12= 2.22D-02 1.59D-02. 129 vectors produced by pass 4 Test12= 7.52D-14 1.00D-09 XBig12= 7.22D-05 7.08D-04. 123 vectors produced by pass 5 Test12= 7.52D-14 1.00D-09 XBig12= 1.86D-07 3.20D-05. 70 vectors produced by pass 6 Test12= 7.52D-14 1.00D-09 XBig12= 3.23D-10 1.51D-06. 3 vectors produced by pass 7 Test12= 7.52D-14 1.00D-09 XBig12= 4.67D-13 9.82D-08. 2 vectors produced by pass 8 Test12= 7.52D-14 1.00D-09 XBig12= 8.55D-16 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 843 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 416.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 493.818 16.157 462.424 1.705 -9.457 293.388 538.675 24.653 515.733 2.274 -1.865 366.477 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT177858.700S 2024-08-23T05:51:52.000 -482.84574 -101.57076 -62.49848 -56.31896 -56.31491 -56.31481 -19.12026 -19.10067 -14.42184 -14.37117 -14.36378 -14.34491 -14.33871 -14.32723 -10.31213 -10.28738 -10.27706 -10.26361 -10.26207 -10.24868 -10.24512 -10.22898 -10.22763 -10.22427 -10.21235 -10.21168 -10.21013 -10.20668 -10.20299 -10.19989 -10.19986 -10.19584 -10.17462 -9.48537 -8.70817 -7.25014 -7.24017 -7.23966 -6.53997 -6.52644 -6.52620 -2.65085 -2.64694 -2.64677 -2.63602 -2.63602 -1.09442 -1.07150 -1.04937 -0.98391 -0.96823 -0.93222 -0.92964 -0.89604 -0.88737 -0.88112 -0.83164 -0.81759 -0.80631 -0.80077 -0.79508 -0.75335 -0.72363 -0.70701 -0.69652 -0.67162 -0.65278 -0.64338 -0.63941 -0.61722 -0.59780 -0.58917 -0.58456 -0.56271 -0.54071 -0.53245 -0.51966 -0.51353 -0.50910 -0.49819 -0.47608 -0.47467 -0.47168 -0.46276 -0.45848 -0.45059 -0.44617 -0.44058 -0.43812 -0.43053 -0.42806 -0.42484 -0.42193 -0.41841 -0.40771 -0.40559 -0.39528 -0.39384 -0.39007 -0.38361 -0.38109 -0.36928 -0.35876 -0.35373 -0.34540 -0.33865 -0.33074 -0.31915 -0.30997 -0.30843 -0.30013 -0.29385 -0.28467 -0.28150 -0.27515 -0.27144 -0.26548 -0.26233 -0.25644 -0.07678 -0.05855 -0.05070 -0.04289 -0.03906 -0.02026 -0.00396 -0.00130 0.00372 0.00612 0.00923 0.01087 0.01737 0.02053 0.02241 0.02607 0.03098 0.03711 0.03886 0.04204 0.04489 0.04590 0.04976 0.05247 0.05364 0.05559 0.05743 0.06064 0.06371 0.06856 0.07023 0.07343 0.07552 0.07721 0.08284 0.08614 0.08960 0.09319 0.09468 0.09975 0.10239 0.10550 0.10869 0.10979 0.11273 0.11724 0.11924 0.12249 0.12729 0.12882 0.13105 0.13445 0.13637 0.13893 0.14074 0.14375 0.14563 0.14742 0.15344 0.15522 0.15659 0.16297 0.16536 0.16843 0.17032 0.17218 0.17379 0.17618 0.17845 0.17947 0.18283 0.18494 0.18599 0.18715 0.19052 0.19283 0.19600 0.19888 0.20169 0.20288 0.20554 0.20775 0.20954 0.21422 0.21795 0.21929 0.22318 0.22446 0.22719 0.22904 0.23205 0.23358 0.23490 0.23750 0.23955 0.24233 0.24641 0.24780 0.25001 0.25213 0.25276 0.25527 0.25709 0.25834 0.26187 0.26579 0.26912 0.27139 0.27200 0.27399 0.27594 0.27841 0.27954 0.28780 0.29157 0.29170 0.29343 0.29672 0.29866 0.29963 0.30117 0.30623 0.30882 0.30960 0.31188 0.31503 0.31708 0.31946 0.32482 0.32859 0.33106 0.33313 0.33569 0.33984 0.34776 0.34810 0.35666 0.35780 0.35977 0.36377 0.37140 0.37502 0.37803 0.37941 0.38662 0.38759 0.39370 0.39783 0.40482 0.41086 0.41426 0.42274 0.42351 0.42774 0.43719 0.43907 0.44383 0.44618 0.45245 0.45860 0.45960 0.46990 0.47397 0.47968 0.48601 0.48706 0.49115 0.49769 0.50421 0.51613 0.52011 0.52329 0.52754 0.53451 0.54597 0.54629 0.55267 0.55714 0.56189 0.56316 0.57197 0.57763 0.58306 0.58635 0.58988 0.59658 0.60153 0.60368 0.61483 0.61950 0.62107 0.62196 0.62918 0.63489 0.63883 0.64512 0.64754 0.64946 0.65110 0.65310 0.65827 0.66571 0.67432 0.67655 0.67940 0.68175 0.68411 0.68661 0.69088 0.69244 0.69650 0.69910 0.70297 0.70612 0.71394 0.71865 0.71975 0.72512 0.72796 0.73196 0.74199 0.74247 0.74360 0.75142 0.75868 0.76481 0.76674 0.77093 0.77598 0.78247 0.79001 0.79419 0.79817 0.80215 0.81309 0.81766 0.82466 0.82727 0.83684 0.84442 0.84910 0.85031 0.85637 0.86344 0.87301 0.88173 0.88516 0.88855 0.89162 0.89360 0.90071 0.90643 0.91066 0.91429 0.92012 0.92735 0.93091 0.93727 0.93905 0.94400 0.95123 0.95309 0.95439 0.96341 0.97228 0.97363 0.97942 0.98850 0.99112 0.99468 1.00086 1.00697 1.01558 1.01669 1.02592 1.03040 1.03384 1.04152 1.04813 1.06009 1.06539 1.06890 1.07572 1.08160 1.09175 1.09663 1.09906 1.10781 1.11970 1.12391 1.12839 1.13941 1.14972 1.15460 1.17069 1.17451 1.18056 1.18447 1.20299 1.21066 1.22007 1.23312 1.24204 1.24874 1.26263 1.27362 1.27833 1.29203 1.30062 1.31032 1.31673 1.31806 1.32084 1.32983 1.34446 1.34526 1.35003 1.36457 1.37546 1.38060 1.39349 1.39931 1.42663 1.43110 1.44683 1.45448 1.46869 1.47327 1.48491 1.49113 1.49752 1.50825 1.51727 1.52395 1.52580 1.53377 1.54125 1.54548 1.55988 1.56436 1.56877 1.57874 1.58429 1.58485 1.59410 1.59976 1.61049 1.61187 1.62212 1.63097 1.63355 1.63936 1.65624 1.66445 1.67103 1.67633 1.68670 1.69411 1.70148 1.70901 1.71549 1.72464 1.73456 1.74087 1.74727 1.75890 1.76405 1.76751 1.77387 1.78117 1.78435 1.79587 1.79956 1.81028 1.82156 1.83080 1.83497 1.84861 1.85729 1.87309 1.88110 1.88570 1.89685 1.91236 1.91552 1.91798 1.92931 1.93263 1.94771 1.95226 1.95636 1.96170 1.97687 1.98080 1.98899 1.99349 1.99517 2.00538 2.01800 2.02113 2.03154 2.05094 2.05795 2.06242 2.07223 2.07708 2.08245 2.09296 2.09466 2.10289 2.10941 2.12188 2.12971 2.14964 2.15394 2.16196 2.17158 2.18638 2.20827 2.21680 2.22512 2.23826 2.24873 2.26801 2.28497 2.29145 2.29660 2.31868 2.33613 2.34789 2.35519 2.36243 2.37081 2.39008 2.39837 2.41250 2.41689 2.43401 2.44240 2.45310 2.46334 2.47456 2.48036 2.49279 2.50018 2.50665 2.52898 2.53537 2.54898 2.55899 2.56606 2.56734 2.57358 2.58765 2.60394 2.61256 2.62381 2.62993 2.63268 2.64241 2.65135 2.67040 2.68307 2.68934 2.70300 2.71687 2.72800 2.73213 2.74864 2.75057 2.76189 2.76711 2.76989 2.77844 2.77926 2.78973 2.80278 2.82328 2.82468 2.83303 2.83929 2.84575 2.85651 2.86032 2.86971 2.87660 2.87773 2.88911 2.90175 2.90567 2.90819 2.92445 2.93295 2.95888 2.96588 2.96916 2.97263 2.98208 2.99359 3.00301 3.00458 3.00912 3.02782 3.03575 3.03862 3.04405 3.04785 3.06016 3.06792 3.08395 3.10544 3.11540 3.13065 3.15529 3.19876 3.20402 3.21174 3.22538 3.23468 3.24073 3.26474 3.31104 3.33013 3.33520 3.35621 3.36702 3.37793 3.39478 3.40281 3.43278 3.44832 3.45452 3.49546 3.50728 3.52417 3.58194 3.60826 3.62186 3.64921 3.65633 3.67843 3.69716 3.74063 3.76664 3.79415 3.79942 3.82854 3.83851 3.84367 3.88565 3.94247 3.97396 3.97563 3.98469 4.00212 4.00700 4.01293 4.02524 4.02899 4.03752 4.04613 4.05578 4.10167 4.12327 4.13984 4.15287 4.22409 4.23146 4.28453 4.30125 4.34945 4.37248 4.38826 4.49860 4.57343 4.60168 4.61296 4.83269 4.84703 4.86278 4.96579 5.03363 5.10169 5.15920 5.22573 5.26053 5.26514 5.35609 5.41578 5.81962 5.84531 6.75923 7.55216 7.61146 7.75075 9.82798 23.56744 23.61966 23.71525 23.86983 23.89031 23.90696 23.91294 23.92491 23.93160 23.95391 23.96784 23.98524 24.01677 24.02974 24.07795 24.12171 24.12961 24.13902 24.45946 25.91245 26.25906 26.74562 35.53394 35.55528 35.61331 35.65383 35.68247 35.88791 48.01108 50.03676 50.04314 215.83089 289.74894 289.80687 289.969681020 .82283 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 43 Br Cl O O N N N N N N 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 H -0.042756 0.308326 -0.215340 -0.335918 0.058382 0.598013 0.086325 -0.084057 -0.016634 -0.288725 0.107142 0.215870 0.074980 0.047376 -0.690392 -0.151820 0.098642 1.484103 -0.561666 -0.258235 -0.265422 -1.913777 -0.444149 1.307593 -0.461887 -1.067383 -0.176234 0.026944 -0.294550 0.332468 0.173113 0.186787 0.173925 0.188183 0.191041 0.199043 0.305163 0.197861 0.182449 0.180919 0.177791 0.168508 0.197998 -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 Br Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C -0.042756 0.308326 -0.215340 -0.335918 0.390850 0.598013 0.086325 0.221106 -0.016634 -0.288725 0.107142 0.215870 0.074980 0.047376 -0.517280 -0.151820 0.285429 1.484103 -0.008516 -0.258235 -0.066378 -1.913777 -0.444149 1.307593 -0.264026 -1.067383 0.006215 0.207863 0.249747 0.00000 -1.34553762e-01 5.33969220e-01 6.79768867e-01 4.93818337e+02 1.61565443e+01 4.62424372e+02 1.70518523e+00 -9.45712700e+00 2.93387754e+02 -0.0034 0.0008 0.0055 5.1189 6.5568 11.4523 21.6841 26.9124 31.3496 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7109 26.8085 31.2895 50.7600 51.8369 57.5253 68.4634 82.8553 94.5380 107.7294 114.8698 121.9326 138.9519 149.8417 154.2604 166.0979 174.6880 195.1494 216.9854 224.3929 242.6074 256.9856 273.3354 286.4059 291.1969 324.8043 327.3432 345.2003 362.9023 404.3678 408.5948 419.5522 453.9075 471.7788 476.7173 496.1359 515.0346 528.7406 539.9337 557.3882 565.2743 575.0979 598.9071 621.4703 647.6487 656.5677 671.8595 683.8067 735.4201 759.9302 767.6243 773.1145 777.3974 787.8075 812.8459 815.2430 828.8632 893.3661 914.7495 918.7969 938.6187 964.1605 976.9716 978.7973 1009.3955 1030.6093 1036.7789 1063.8770 1065.7819 1077.7188 1095.9081 1133.4321 1145.1072 1153.7671 1162.4587 1176.7079 1186.2284 1238.5451 1247.9171 1255.3311 1284.5948 1290.1725 1295.8397 1311.1456 1326.6288 1342.7886 1366.7208 1376.4669 1417.1257 1435.2464 1441.1708 1451.4287 1465.5751 1468.5849 1476.0014 1479.6736 1488.5276 1492.9982 1504.8314 1532.9077 1550.2689 1563.2894 1602.2455 1612.4437 1621.1279 1633.4412 1666.2183 1697.3315 2322.6561 3020.3727 3040.5913 3073.7255 3109.5041 3121.0805 3137.7235 3183.0737 3194.9302 3199.0775 3201.2239 3211.1086 3269.9728 3599.6162 3612.5915 7.8644 7.0209 7.4682 9.1855 10.6833 5.5395 4.2146 5.5183 8.1442 5.7453 8.2619 6.4666 1.4302 5.0327 3.6168 5.6806 5.0225 5.3139 8.9198 1.2872 3.7179 4.6596 5.1097 10.0140 8.1170 6.4770 4.7932 3.8567 9.4354 6.4183 6.2705 7.8521 6.0606 6.6454 5.2509 6.1260 6.2075 1.3109 3.8883 5.0681 4.3240 1.5198 3.1513 4.9763 4.4915 5.2695 6.6151 9.7461 5.7010 3.9215 4.6516 5.9084 5.7424 6.1164 3.0103 1.6723 1.9345 4.5354 1.4765 1.5667 4.0733 1.3558 8.8116 6.4502 1.3858 1.8465 7.7168 4.9015 1.6632 2.5732 3.2706 1.5169 1.3044 1.6330 2.1043 2.4014 1.6723 2.9490 2.4948 3.0007 1.8862 2.3872 3.3549 4.6459 4.1108 4.5365 5.8405 6.6093 1.2563 3.1430 3.4756 1.2178 1.9092 2.1240 1.0493 1.1421 5.2732 1.0859 1.5234 2.5677 4.2740 1.9114 6.1747 6.7587 4.7873 4.9920 8.0141 7.7954 12.6784 1.0418 1.0366 1.0974 1.0994 1.1004 1.1054 1.0902 1.0928 1.0926 1.0930 1.0977 1.1002 1.0769 1.0788 0.0020 0.0030 0.0043 0.0139 0.0169 0.0108 0.0116 0.0223 0.0429 0.0393 0.0642 0.0566 0.0163 0.0666 0.0507 0.0923 0.0903 0.1192 0.2474 0.0382 0.1289 0.1813 0.2249 0.4840 0.4055 0.4026 0.3026 0.2708 0.7321 0.6183 0.6168 0.8143 0.7357 0.8715 0.7031 0.8884 0.9702 0.2159 0.6679 0.9277 0.8140 0.2962 0.6660 1.1324 1.1100 1.3384 1.7593 2.6850 1.8167 1.3343 1.6149 2.0807 2.0447 2.2366 1.1719 0.6549 0.7830 2.1327 0.7279 0.7792 2.1143 0.7426 4.9553 3.6409 0.8319 1.1555 4.8872 3.2686 1.1131 1.7609 2.3144 1.1481 1.0078 1.2808 1.6754 1.9591 1.3865 2.6653 2.2890 2.7861 1.8339 2.3412 3.3191 4.7057 4.2626 4.8193 6.4277 7.3780 1.4865 3.8146 4.2531 1.5115 2.4161 2.6989 1.3469 1.4733 6.8840 1.4261 2.0326 3.5549 6.0520 2.7523 9.3395 10.3534 7.4127 7.8476 13.1089 13.2318 40.2981 5.5998 5.6463 6.1088 6.2629 6.3156 6.4118 6.5082 6.5723 6.5884 6.5993 6.6690 6.9309 8.2214 8.2952 1.2775 0.7037 1.9142 4.0774 3.2395 7.6144 1.5746 0.9504 6.7744 11.9836 8.5393 29.1091 0.4986 2.2161 1.7116 4.2870 2.5317 1.0306 9.1286 0.8056 16.9374 2.0799 6.4752 8.1579 2.0528 20.1776 2.6917 8.7603 4.2289 4.0098 29.5667 19.0462 9.2759 3.9322 2.9971 0.8588 4.8099 162.0722 27.1063 4.3033 7.4421 107.2877 17.5311 10.8510 6.5224 8.6220 5.3047 3.9386 5.1765 56.5492 19.9353 26.0293 5.4930 24.3770 18.7240 94.2491 20.4785 15.9477 13.9944 22.2682 11.5012 0.0914 45.9138 32.2721 0.7799 4.0890 88.0101 38.4040 5.7265 5.1561 36.3119 12.7269 23.5119 26.2190 13.4202 83.8635 14.7987 3.6087 29.1985 16.2340 76.8062 211.5074 28.6770 69.7362 140.7428 112.7845 191.7406 100.2928 1.2817 5.6849 29.7747 43.8052 58.8143 8.4744 22.7722 27.8635 412.4039 24.8736 232.9168 244.2421 429.2964 362.4306 9.0441 49.5501 183.1018 46.6304 527.3083 495.3042 269.1185 17.2171 42.7800 11.7016 24.3042 18.2706 14.2723 6.4569 0.6881 5.7085 0.3030 1.5193 8.4513 125.3197 98.0700 -0.03 0.03 -0.09 0.23 -0.09 0.11 -0.03 0.01 -0.02 -0.08 -0.10 -0.05 -0.01 -0.04 0.07 -0.01 -0.00 -0.02 -0.01 0.01 -0.05 -0.03 -0.01 -0.14 -0.09 0.03 -0.03 -0.00 0.10 -0.00 -0.01 -0.01 0.06 0.00 0.02 0.15 -0.03 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.05 0.13 -0.02 -0.02 0.02 -0.03 0.02 -0.04 -0.01 0.05 0.04 0.01 0.03 0.25 -0.05 -0.04 -0.07 -0.03 -0.01 -0.02 0.01 -0.00 0.01 -0.02 0.01 -0.05 0.11 -0.03 0.08 0.11 -0.03 0.11 -0.01 0.08 0.02 -0.10 0.04 0.00 0.00 0.01 0.07 -0.04 -0.02 -0.19 -0.00 -0.06 0.09 0.01 0.07 0.19 -0.04 0.02 -0.11 0.02 0.06 0.33 0.00 0.08 0.23 0.03 -0.06 0.27 -0.04 -0.01 -0.02 -0.01 0.04 -0.15 0.19 -0.05 0.17 -0.19 0.07 -0.03 -0.00 0.01 0.09 -0.08 -0.09 -0.20 -0.01 0.01 -0.26 -0.02 0.01 -0.15 -0.04 0.01 0.05 0.22 0.00 0.01 -0.02 -0.04 -0.02 -0.01 0.06 0.04 -0.01 -0.01 -0.07 -0.00 -0.02 -0.05 -0.01 -0.01 -0.02 -0.09 0.01 0.12 -0.06 -0.04 -0.12 -0.04 0.08 0.17 -0.01 0.00 -0.05 0.01 -0.01 -0.11 -0.03 0.02 0.02 -0.01 -0.03 -0.04 -0.00 0.01 -0.06 -0.01 -0.03 -0.04 -0.04 0.04 0.07 -0.02 0.04 0.04 0.03 -0.03 -0.21 -0.04 0.03 0.06 -0.03 -0.02 -0.01 0.02 -0.02 -0.07 -0.02 -0.01 0.00 0.12 -0.01 -0.04 0.15 -0.02 -0.06 -0.03 0.06 0.11 -0.04 -0.05 -0.14 0.06 -0.03 -0.10 -0.14 -0.00 0.19 -0.00 0.00 -0.09 0.01 0.01 -0.09 -0.05 0.06 0.14 0.04 -0.04 -0.26 0.02 -0.10 -0.21 0.05 0.03 -0.24 -0.03 -0.03 0.00 -0.12 -0.03 0.13 0.23 -0.01 -0.03 -0.11 -0.06 -0.17 0.08 -0.04 -0.12 -0.18 0.04 0.20 -0.16 -0.00 0.21 -0.14 -0.06 0.23 -0.00 -0.00 0.07 -0.03 -0.08 0.03 0.02 0.01 -0.12 0.05 -0.01 -0.11 0.01 0.02 -0.15 -0.00 0.00 -0.03 -0.01 -0.00 0.03 0.07 0.02 -0.14 0.01 0.05 0.04 -0.07 0.01 0.35 -0.00 0.01 -0.10 -0.02 0.00 -0.08 0.01 0.01 -0.06 0.01 0.01 -0.09 -0.04 0.00 0.02 0.01 0.01 -0.13 -0.00 0.00 0.04 -0.03 0.00 0.09 -0.04 0.00 -0.15 0.04 0.01 -0.10 0.01 0.01 -0.08 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.03 -0.03 0.05 -0.03 -0.02 0.10 -0.05 0.00 0.23 0.01 0.05 0.10 -0.01 0.02 0.12 0.14 0.04 -0.22 0.01 0.03 -0.15 -0.06 -0.00 0.05 0.01 0.00 0.08 -0.05 -0.01 -0.15 -0.06 -0.02 -0.17 -0.00 0.03 -0.17 0.02 0.01 -0.12 0.05 0.05 -0.13 -0.04 -0.05 0.12 0.03 0.09 0.12 -0.01 0.03 0.16 0.20 -0.01 -0.23 0.15 0.03 -0.23 0.13 0.10 -0.28 -0.06 0.06 -0.08 -0.09 0.14 0.05 0.06 -0.15 0.11 -0.04 -0.09 -0.07 0.01 -0.09 -0.00 0.03 -0.04 0.18 0.02 0.00 0.14 -0.09 -0.03 -0.08 0.12 -0.12 0.13 0.00 0.25 0.10 0.02 -0.05 -0.04 0.08 -0.03 -0.07 -0.03 -0.02 -0.03 0.01 -0.07 0.09 0.08 0.03 -0.05 0.03 -0.11 0.07 -0.03 0.04 -0.01 0.02 0.07 -0.01 0.14 -0.07 -0.12 -0.06 -0.05 -0.06 -0.02 -0.05 0.01 0.07 -0.05 0.13 -0.02 -0.00 0.04 0.01 0.02 0.05 0.03 0.01 -0.04 0.01 0.16 0.05 0.13 -0.14 0.04 0.09 -0.07 -0.04 -0.05 -0.03 -0.12 0.01 -0.07 -0.03 0.11 0.05 -0.06 -0.07 0.07 0.00 0.18 -0.06 -0.16 0.14 -0.14 -0.11 0.15 -0.05 -0.13 -0.05 -0.07 -0.07 -0.10 -0.01 -0.07 -0.01 0.06 -0.11 0.17 -0.20 0.04 0.10 -0.08 -0.10 -0.16 -0.13 -0.14 0.04 -0.01 -0.25 -0.01 0.06 -0.01 0.10 -0.13 -0.10 0.08 0.20 0.13 -0.02 0.08 0.04 -0.03 0.05 0.02 -0.06 0.09 -0.00 -0.08 0.01 0.17 -0.06 -0.04 0.12 0.07 0.06 -0.05 -0.12 -0.09 0.02 -0.08 -0.15 0.06 -0.06 0.05 -0.02 -0.10 0.02 -0.06 -0.03 0.04 0.01 -0.04 0.04 0.11 -0.10 -0.02 -0.04 -0.04 0.08 0.05 -0.03 -0.01 0.02 -0.07 -0.04 -0.00 -0.14 0.04 -0.10 0.01 0.05 0.00 0.02 0.02 0.04 -0.07 -0.00 0.08 0.00 -0.03 0.05 0.03 0.08 0.05 0.11 0.06 -0.03 -0.08 -0.10 0.03 -0.06 -0.11 -0.07 0.06 -0.04 -0.09 0.14 0.08 -0.11 -0.08 0.10 0.01 -0.13 -0.04 -0.07 0.00 -0.03 0.04 -0.16 0.00 -0.15 -0.12 0.03 -0.08 -0.16 0.10 -0.11 0.05 0.03 -0.01 0.10 0.09 -0.06 0.20 0.12 -0.05 -0.10 -0.19 -0.11 0.12 -0.06 -0.15 0.25 0.08 -0.11 0.12 0.06 -0.06 0.11 0.11 -0.21 -0.04 -0.04 0.02 -0.05 -0.03 -0.06 -0.07 -0.00 0.00 -0.01 0.07 0.01 -0.03 0.02 -0.01 -0.05 -0.03 -0.06 -0.05 -0.03 -0.05 0.02 0.04 0.02 0.05 -0.05 -0.02 -0.02 0.07 -0.09 -0.03 0.04 0.01 -0.03 0.05 0.03 -0.04 0.04 0.01 -0.05 -0.03 -0.02 -0.03 0.05 0.02 -0.05 -0.00 -0.01 -0.03 0.04 0.00 -0.03 0.05 -0.01 -0.03 0.05 0.05 -0.02 0.06 0.02 -0.04 -0.03 0.01 -0.00 -0.04 -0.04 -0.04 -0.03 -0.01 0.06 -0.04 -0.01 0.24 -0.05 0.06 -0.02 0.05 -0.05 0.20 -0.06 0.05 0.31 -0.06 0.10 0.14 0.10 -0.01 -0.01 0.02 -0.01 -0.03 0.05 0.02 -0.04 0.04 -0.01 -0.03 0.06 0.08 -0.04 0.07 0.04 -0.02 0.02 0.06 -0.04 -0.03 0.04 0.03 0.03 0.01 0.31 -0.05 0.09 0.24 -0.07 0.06 0.46 -0.07 0.16 0.09 0.03 -0.02 0.27 0.06 -0.10 0.17 0.24 0.06 -0.03 0.02 -0.00 0.03 -0.06 -0.03 -0.03 0.01 0.07 -0.04 -0.04 0.12 -0.01 -0.02 0.11 0.00 -0.01 -0.04 0.01 0.00 -0.07 0.06 0.05 -0.00 -0.02 0.01 -0.04 0.02 0.03 -0.06 -0.00 -0.01 0.08 0.03 -0.03 -0.04 -0.02 0.01 0.13 -0.01 -0.01 0.06 0.03 -0.02 -0.07 -0.01 -0.00 0.09 -0.02 0.02 0.11 0.01 0.00 0.02 0.06 -0.06 -0.17 -0.01 0.00 0.10 -0.02 -0.01 0.10 -0.00 -0.00 -0.04 -0.01 -0.00 0.01 -0.01 -0.02 -0.03 -0.05 -0.02 -0.02 0.02 0.02 -0.02 -0.05 0.02 -0.03 -0.07 0.00 -0.02 0.19 0.07 -0.18 -0.01 -0.02 0.12 0.05 -0.03 -0.17 -0.03 0.03 0.14 0.09 -0.09 -0.28 0.08 -0.17 -0.13 0.05 0.04 -0.19 -0.03 -0.01 0.16 0.09 0.12 -0.01 -0.06 -0.03 -0.01 -0.06 0.04 -0.03 -0.10 0.01 -0.02 0.40 0.01 -0.18 0.15 0.05 -0.11 0.13 0.15 -0.38 0.09 -0.03 0.01 -0.04 -0.02 -0.06 0.03 0.04 0.08 -0.10 -0.12 -0.02 -0.04 -0.01 0.10 0.00 0.06 -0.07 0.01 0.04 -0.11 -0.09 -0.03 -0.07 0.01 0.10 -0.03 -0.05 0.02 0.07 -0.03 -0.03 0.02 -0.02 -0.04 -0.05 -0.04 -0.03 -0.00 -0.00 0.07 0.08 -0.02 -0.03 -0.06 -0.00 0.04 0.09 -0.04 -0.02 -0.02 -0.03 -0.02 -0.03 -0.01 -0.06 -0.10 -0.08 -0.06 -0.03 0.01 0.06 0.14 0.01 0.06 -0.04 0.03 0.04 0.01 0.03 0.03 -0.01 0.10 0.03 0.07 -0.04 -0.00 0.02 0.05 0.10 0.03 0.11 0.07 0.09 -0.19 -0.07 -0.04 -0.08 0.01 0.10 -0.01 -0.03 -0.10 -0.05 -0.01 -0.02 0.01 -0.08 -0.20 0.03 -0.12 -0.05 -0.06 0.02 -0.10 0.02 0.07 0.25 -0.09 -0.00 -0.07 0.13 0.00 0.11 0.04 0.13 0.04 0.17 0.07 0.15 -0.46 -0.18 -0.06 -0.07 -0.01 -0.26 -0.10 -0.05 0.23 -0.02 0.04 -0.02 0.04 -0.11 -0.05 0.04 -0.16 0.34 -0.02 0.12 -0.06 -0.00 0.10 -0.08 0.05 -0.03 -0.01 0.05 -0.02 -0.08 0.03 0.04 -0.04 0.07 -0.03 -0.02 -0.05 -0.13 0.14 0.00 0.08 -0.10 -0.05 0.07 -0.03 0.03 0.05 -0.14 0.02 -0.04 0.17 -0.05 0.04 -0.02 0.02 -0.04 0.17 0.03 0.02 -0.14 -0.02 0.01 -0.08 -0.11 0.13 0.07 0.02 0.07 -0.09 0.00 -0.04 0.23 0.06 -0.04 -0.03 0.02 -0.02 0.06 0.01 -0.05 -0.04 -0.06 -0.05 -0.05 -0.03 -0.04 0.02 0.01 -0.02 -0.02 -0.07 -0.03 -0.04 0.02 0.06 0.03 -0.02 0.19 -0.20 -0.08 0.04 0.04 0.06 0.00 -0.16 -0.15 0.12 0.11 -0.09 0.23 0.07 -0.15 0.09 0.10 -0.02 -0.03 0.35 0.08 0.01 -0.07 -0.11 -0.05 -0.06 0.03 -0.01 -0.01 -0.13 -0.03 -0.06 0.04 0.13 0.04 0.00 0.03 0.09 0.01 0.02 0.01 0.01 -0.01 -0.00 -0.02 0.02 -0.01 0.03 0.02 -0.05 -0.17 0.07 0.10 -0.02 -0.06 0.04 -0.01 0.02 -0.01 -0.01 0.01 -0.02 0.17 -0.08 0.01 -0.07 0.03 -0.03 -0.03 0.27 0.16 -0.01 -0.07 -0.04 0.01 -0.06 -0.02 -0.01 -0.08 -0.12 -0.01 0.02 0.02 0.02 -0.05 -0.06 0.00 -0.01 0.00 0.00 -0.08 -0.18 0.01 -0.05 -0.13 0.01 -0.04 0.09 -0.01 -0.03 0.00 -0.01 0.01 0.04 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.01 0.02 0.00 -0.01 0.06 -0.00 -0.06 0.03 -0.03 -0.01 0.02 -0.00 0.20 -0.03 0.15 -0.05 -0.08 0.09 0.02 -0.04 -0.01 -0.00 -0.09 -0.23 0.02 -0.03 0.10 0.05 0.00 0.14 -0.05 -0.10 0.14 -0.01 0.02 0.07 0.29 -0.15 -0.05 0.03 0.01 0.02 -0.08 0.03 -0.04 0.00 0.02 0.01 0.31 0.15 0.18 0.15 -0.12 0.35 0.16 -0.09 0.05 -0.07 0.04 -0.05 -0.04 -0.06 -0.00 -0.01 0.30 -0.28 0.11 0.02 -0.07 0.02 0.02 0.14 -0.02 -0.04 0.05 -0.00 -0.05 0.03 0.04 0.03 -0.03 -0.05 -0.07 -0.01 0.03 -0.13 0.14 0.03 0.04 0.03 0.05 0.03 -0.03 0.05 0.03 -0.03 -0.01 -0.03 0.18 0.06 0.02 -0.08 -0.00 0.10 0.01 0.07 0.01 -0.07 0.07 0.01 -0.07 0.08 0.01 -0.03 0.07 0.03 -0.05 -0.01 -0.04 0.26 -0.03 -0.05 0.01 -0.01 -0.05 0.13 -0.01 -0.05 0.01 0.04 -0.06 0.02 0.05 -0.03 0.01 -0.03 -0.08 -0.01 0.04 -0.07 0.02 -0.09 -0.01 0.06 -0.01 -0.10 0.36 0.05 0.01 -0.11 0.07 0.01 -0.09 0.12 0.01 -0.12 0.14 -0.04 0.04 0.01 0.04 -0.01 -0.02 -0.04 0.33 -0.01 0.00 -0.01 0.08 -0.05 0.03 -0.05 -0.08 -0.02 0.08 -0.08 0.02 -0.25 0.00 0.06 -0.08 0.03 -0.01 -0.05 -0.09 0.20 0.03 -0.02 -0.02 0.08 -0.03 0.01 0.02 0.06 -0.06 0.28 0.05 -0.21 -0.06 -0.01 0.01 -0.00 0.02 -0.01 -0.01 0.02 -0.02 -0.12 -0.08 0.11 0.11 0.01 0.04 -0.06 0.25 -0.10 -0.06 -0.04 0.00 -0.07 -0.04 0.00 -0.06 -0.04 0.01 -0.02 0.01 0.09 -0.07 -0.05 0.02 -0.02 0.03 0.02 -0.07 -0.05 0.04 -0.07 -0.05 0.03 -0.09 -0.04 -0.01 0.03 -0.02 -0.04 -0.02 0.01 0.15 0.03 0.01 -0.00 -0.01 0.02 0.06 -0.02 0.00 -0.02 -0.10 0.01 -0.04 -0.07 0.05 -0.02 0.09 0.02 0.04 -0.05 0.02 -0.01 0.08 -0.01 0.02 -0.09 -0.03 0.06 -0.07 -0.05 0.01 -0.07 -0.05 0.05 -0.10 -0.05 -0.03 -0.08 -0.04 0.01 -0.11 -0.01 -0.01 -0.03 0.02 0.21 -0.34 -0.16 0.19 -0.17 0.01 -0.06 0.17 0.02 0.09 -0.10 0.02 -0.03 0.35 0.03 0.04 0.03 -0.09 0.20 0.00 0.07 -0.22 0.00 -0.00 -0.00 0.04 -0.01 0.01 -0.01 0.02 -0.03 -0.04 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 -0.01 0.06 -0.01 0.02 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.08 0.00 -0.04 -0.01 0.00 -0.00 0.05 -0.01 0.02 -0.04 -0.00 -0.03 0.05 0.03 0.04 -0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.00 -0.03 -0.13 0.01 -0.07 0.10 -0.01 0.04 -0.07 0.00 -0.04 -0.44 -0.19 -0.00 0.39 0.06 -0.39 0.21 0.24 0.53 -0.00 -0.04 0.02 0.07 0.03 0.03 -0.08 0.02 -0.01 -0.01 0.02 -0.01 -0.02 -0.05 0.12 -0.02 0.01 -0.03 -0.03 0.02 -0.05 -0.14 -0.00 0.07 0.13 0.02 0.06 -0.03 -0.17 0.18 -0.01 -0.00 0.05 0.05 0.01 -0.02 -0.04 0.01 0.00 -0.03 0.00 -0.06 0.06 0.03 -0.16 -0.04 -0.01 0.02 -0.02 0.04 -0.09 0.03 0.05 -0.16 0.10 -0.01 0.10 -0.07 0.01 0.03 -0.03 0.01 -0.10 0.02 0.01 0.00 -0.03 0.02 -0.08 -0.03 0.02 -0.02 -0.09 0.03 -0.05 0.01 0.00 -0.04 0.15 0.01 0.07 -0.01 0.02 -0.00 0.01 0.04 -0.05 -0.00 -0.07 0.15 0.10 0.04 -0.20 -0.05 0.06 -0.10 0.16 0.02 0.05 0.18 -0.01 0.19 -0.01 -0.06 0.16 -0.04 0.00 -0.12 -0.15 -0.00 0.07 -0.17 0.03 -0.08 0.28 0.00 0.13 -0.03 0.03 -0.01 0.33 0.09 -0.03 -0.09 -0.02 0.16 -0.08 0.07 -0.34 -0.02 -0.02 0.01 -0.04 0.04 0.01 -0.03 -0.05 0.12 0.19 0.00 -0.12 0.01 0.00 0.05 -0.03 0.01 -0.02 -0.02 -0.00 -0.04 -0.05 -0.04 0.06 -0.14 0.03 -0.05 0.03 0.00 0.06 0.02 -0.00 0.03 0.04 -0.00 -0.00 0.03 -0.01 0.00 -0.02 0.01 -0.02 0.05 -0.01 -0.06 -0.01 -0.01 0.05 0.04 -0.01 -0.03 0.05 -0.01 -0.05 0.05 -0.01 0.02 0.05 -0.01 -0.03 -0.01 0.01 -0.05 -0.06 0.02 -0.01 -0.02 -0.00 -0.05 0.00 0.01 0.02 0.05 0.01 0.05 0.04 -0.00 -0.01 -0.14 0.04 -0.05 -0.02 0.02 0.02 0.09 0.02 0.01 0.02 0.03 0.00 0.05 -0.01 -0.08 0.03 -0.01 -0.04 0.07 -0.01 -0.02 0.08 -0.02 0.05 0.01 -0.00 0.03 -0.01 0.01 -0.06 -0.13 -0.08 0.09 0.13 0.00 0.09 -0.24 0.05 -0.09 0.00 0.02 0.03 -0.23 -0.22 -0.03 0.42 0.01 -0.34 0.21 0.29 0.35 -0.05 -0.03 0.01 0.05 0.01 0.03 -0.13 0.05 0.12 0.08 -0.07 0.03 0.01 0.11 0.08 -0.05 -0.00 -0.02 -0.04 -0.01 -0.05 0.17 0.05 -0.10 0.06 -0.01 0.04 0.05 0.21 0.03 0.02 0.06 0.07 -0.02 0.02 -0.00 0.10 0.01 0.03 -0.03 0.02 -0.04 -0.00 -0.07 -0.05 -0.04 0.07 0.06 0.11 -0.07 -0.02 0.06 -0.11 -0.04 -0.10 0.06 -0.06 0.14 -0.00 -0.01 -0.01 0.01 -0.11 -0.03 -0.00 -0.00 -0.03 -0.01 -0.09 -0.04 0.00 -0.01 -0.05 0.00 -0.03 0.06 -0.04 -0.01 0.09 -0.02 0.05 0.01 -0.01 0.00 -0.14 -0.07 -0.01 0.02 0.15 0.02 -0.05 -0.11 -0.10 0.16 -0.10 -0.04 -0.15 -0.01 -0.14 -0.08 0.07 -0.04 -0.14 0.16 -0.08 -0.00 0.01 -0.13 0.21 0.10 -0.11 -0.09 0.01 -0.05 0.19 -0.03 0.09 0.02 -0.01 0.00 -0.20 0.01 -0.00 -0.34 0.03 0.04 -0.15 -0.37 0.01 -0.04 -0.07 -0.01 0.03 0.07 0.03 -0.01 -0.04 0.02 -0.02 0.03 -0.06 -0.01 -0.03 -0.00 -0.04 0.02 -0.07 -0.05 0.02 -0.08 0.09 -0.04 -0.06 0.02 0.07 0.01 0.06 -0.11 -0.07 0.01 -0.01 -0.00 0.05 0.03 0.06 0.02 -0.02 -0.08 -0.05 -0.00 0.03 0.03 0.09 0.21 -0.02 -0.03 0.01 0.02 0.02 -0.06 0.03 0.08 0.12 0.15 -0.06 -0.14 0.02 -0.02 -0.09 -0.08 0.01 0.11 -0.03 0.04 -0.03 -0.07 0.01 0.02 -0.03 0.03 -0.02 -0.05 0.04 -0.00 0.04 0.04 0.05 0.05 0.08 0.05 -0.01 0.07 0.03 0.03 -0.03 0.09 -0.00 -0.04 -0.00 0.03 0.12 0.30 0.01 0.02 -0.17 0.18 -0.02 -0.10 0.01 -0.21 -0.27 0.35 -0.01 -0.25 -0.09 0.01 0.19 0.11 -0.10 -0.08 -0.08 0.02 0.00 0.11 0.09 0.08 -0.01 0.07 0.05 0.06 0.12 0.11 -0.02 -0.07 0.21 0.02 -0.14 0.07 -0.05 -0.06 -0.02 0.01 0.08 0.01 0.08 -0.10 -0.07 0.03 -0.04 0.08 0.03 -0.02 -0.17 -0.00 0.01 -0.08 -0.02 0.01 -0.02 0.03 0.06 0.02 0.01 0.09 -0.01 0.04 0.03 0.02 0.03 -0.01 -0.09 0.03 -0.01 -0.09 0.04 0.01 0.07 -0.02 -0.02 0.02 0.04 -0.04 -0.16 0.02 -0.07 -0.09 0.02 0.01 0.15 0.04 -0.03 -0.02 -0.01 0.05 0.16 0.04 0.01 0.08 -0.07 -0.01 0.19 -0.00 0.03 -0.03 -0.06 0.00 0.12 -0.00 0.02 -0.01 -0.01 0.03 0.02 0.04 -0.02 -0.01 0.01 0.10 0.03 -0.01 0.08 0.04 -0.06 -0.00 -0.07 0.05 -0.02 -0.19 0.04 -0.06 -0.23 0.00 0.04 0.32 -0.02 0.07 0.24 0.07 0.22 0.23 -0.14 -0.10 0.27 -0.08 -0.01 0.28 0.01 0.13 0.03 -0.03 0.00 0.04 0.02 0.12 0.05 -0.02 0.08 0.07 -0.12 -0.10 -0.09 -0.08 0.08 -0.17 -0.05 -0.03 -0.02 0.02 -0.02 -0.04 0.05 -0.17 -0.13 -0.08 -0.05 0.07 0.02 -0.05 0.02 -0.00 0.03 -0.02 -0.08 0.10 0.12 -0.13 0.10 0.43 -0.03 -0.03 0.03 -0.03 0.01 -0.04 0.05 0.01 0.05 0.01 0.01 0.04 0.02 0.02 0.04 0.04 -0.01 0.02 -0.06 0.09 -0.10 0.04 0.01 0.01 -0.04 0.02 -0.05 0.05 -0.01 -0.06 0.06 -0.01 -0.05 0.05 -0.00 -0.02 0.02 -0.03 0.03 -0.09 0.11 -0.00 -0.06 0.07 -0.04 -0.12 0.11 0.30 -0.04 0.08 -0.06 -0.00 0.07 -0.03 0.06 -0.01 -0.02 0.04 0.01 -0.02 0.06 0.03 -0.03 0.01 -0.03 -0.02 0.03 0.07 -0.11 0.03 0.01 0.01 0.04 -0.01 -0.10 -0.01 0.07 0.25 -0.18 0.03 -0.28 0.35 -0.11 -0.13 -0.09 0.10 -0.13 0.01 -0.01 0.02 0.02 0.09 -0.04 0.09 -0.00 -0.00 0.14 0.02 -0.02 0.03 -0.08 -0.03 0.02 -0.02 -0.04 0.00 0.01 -0.04 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 -0.02 -0.00 -0.01 0.02 0.01 0.00 -0.00 0.01 -0.01 -0.02 0.02 -0.01 -0.04 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 0.02 0.03 0.01 0.01 0.02 -0.01 0.01 0.03 0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.02 -0.02 -0.04 0.01 -0.02 -0.04 -0.03 0.01 -0.03 -0.01 0.00 0.03 0.01 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.03 0.02 -0.00 0.00 -0.01 -0.01 0.02 0.03 -0.02 -0.06 -0.17 0.12 0.47 -0.40 0.14 -0.47 0.46 -0.20 -0.20 0.00 -0.01 0.04 -0.03 0.02 0.03 -0.00 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.00 0.01 0.01 -0.05 -0.04 0.02 0.01 -0.06 -0.01 0.06 -0.04 0.02 -0.01 0.01 -0.01 -0.03 -0.03 0.01 -0.04 -0.00 0.08 0.08 -0.06 -0.04 -0.09 0.07 0.01 0.02 0.05 -0.01 0.06 -0.00 0.19 0.09 -0.12 0.04 -0.01 0.02 -0.06 -0.03 -0.01 -0.05 -0.03 0.02 -0.01 -0.02 -0.02 -0.07 0.01 0.04 -0.03 -0.02 0.03 0.00 -0.01 -0.11 -0.02 -0.06 0.04 -0.09 0.03 0.10 -0.05 0.02 -0.01 0.06 -0.06 0.05 0.05 0.05 -0.04 -0.06 0.01 -0.05 0.07 0.01 0.04 -0.04 0.05 -0.05 0.07 0.02 0.03 0.04 0.02 0.01 -0.06 0.03 -0.01 -0.04 -0.00 -0.03 -0.04 0.01 -0.03 -0.05 0.03 0.05 -0.04 -0.13 0.12 0.04 -0.01 -0.20 -0.10 0.05 0.17 0.04 0.08 0.42 -0.15 0.03 -0.20 0.35 -0.30 -0.01 -0.09 -0.01 -0.09 0.09 0.06 -0.07 0.04 0.02 0.00 -0.10 -0.00 -0.06 -0.10 0.01 -0.08 -0.17 0.15 0.06 -0.14 0.07 0.08 -0.02 -0.20 0.14 -0.03 -0.06 -0.00 -0.03 0.00 -0.06 -0.04 -0.00 -0.06 0.00 0.06 0.05 0.02 -0.02 0.03 0.08 -0.00 0.04 0.03 0.07 0.04 -0.05 0.06 0.05 0.14 0.04 0.05 -0.01 0.03 0.02 0.01 0.02 0.04 -0.02 0.01 0.06 0.02 0.02 -0.00 0.01 -0.07 0.01 -0.03 -0.02 0.11 -0.00 -0.05 -0.01 0.04 -0.05 -0.13 0.00 -0.05 -0.04 -0.06 0.02 -0.06 0.00 0.05 0.05 -0.06 -0.03 -0.02 0.20 0.01 0.07 -0.05 0.04 0.01 0.20 0.01 0.06 0.10 0.02 0.05 0.00 -0.04 -0.03 -0.08 0.07 -0.03 -0.11 0.06 -0.04 -0.03 0.05 -0.06 0.04 -0.06 0.06 -0.06 -0.01 0.19 0.08 -0.09 -0.24 -0.03 -0.09 -0.38 0.09 -0.11 0.12 -0.25 0.24 -0.04 -0.12 -0.06 -0.05 0.00 0.11 0.03 0.08 0.01 0.05 -0.23 0.09 -0.10 -0.31 0.08 -0.13 -0.05 -0.06 -0.07 -0.01 0.08 -0.15 -0.03 0.10 -0.05 0.03 0.04 -0.01 0.02 0.03 0.03 0.04 -0.10 -0.01 0.09 0.18 0.04 -0.01 -0.10 0.02 -0.01 -0.02 -0.07 -0.00 -0.05 0.04 0.06 0.15 0.01 -0.07 0.01 -0.05 -0.06 0.02 0.04 -0.02 -0.03 0.07 -0.02 -0.04 0.09 -0.04 0.00 0.04 0.01 -0.01 -0.07 -0.03 -0.04 0.11 0.00 -0.07 -0.04 -0.02 -0.07 -0.14 -0.03 -0.06 -0.08 0.06 -0.11 -0.01 0.04 0.10 0.07 0.03 -0.02 0.03 -0.09 -0.02 -0.06 0.02 -0.04 0.08 -0.10 -0.03 -0.05 -0.06 -0.03 -0.02 -0.04 -0.04 -0.07 0.04 0.00 0.03 0.06 -0.02 0.05 -0.12 0.06 -0.10 0.03 -0.10 -0.00 -0.03 -0.02 0.18 0.02 -0.11 -0.25 0.16 -0.12 -0.22 0.12 -0.30 0.08 -0.00 -0.00 -0.02 0.05 -0.01 0.06 0.02 0.24 0.04 -0.06 -0.04 -0.00 0.11 0.01 0.07 0.17 -0.02 0.13 -0.23 -0.08 -0.13 -0.18 0.20 -0.26 -0.10 -0.03 -0.02 -0.10 -0.07 0.01 0.04 -0.11 -0.06 0.42 0.05 -0.01 -0.00 0.11 0.06 -0.00 -0.01 -0.01 -0.06 0.08 0.20 -0.01 0.02 -0.09 -0.05 0.04 0.08 -0.07 -0.03 0.03 0.02 0.01 -0.02 0.01 -0.04 -0.08 0.01 -0.03 -0.03 0.02 -0.02 -0.04 0.02 0.14 0.20 -0.00 -0.02 0.07 0.12 0.08 0.09 0.02 -0.04 -0.04 0.01 -0.03 0.03 0.03 -0.04 0.02 0.01 0.04 0.06 0.06 0.11 -0.12 -0.09 0.08 0.05 0.02 0.02 -0.24 -0.08 0.13 -0.00 -0.03 0.12 -0.04 0.01 -0.02 0.03 0.04 -0.05 0.00 0.08 0.01 -0.04 -0.05 -0.00 -0.10 -0.07 -0.03 0.07 -0.02 -0.01 0.16 0.02 -0.04 -0.04 0.05 -0.01 0.06 0.03 -0.03 0.01 0.04 -0.09 0.03 0.10 0.13 -0.21 -0.08 0.10 0.10 -0.01 0.18 -0.08 0.10 -0.12 0.01 0.20 -0.01 -0.07 -0.07 -0.18 -0.13 -0.05 0.08 -0.24 -0.05 0.06 -0.09 0.10 0.04 0.02 -0.05 -0.06 0.08 -0.08 -0.03 -0.06 0.03 0.01 0.09 -0.06 0.03 -0.16 -0.09 0.05 0.00 -0.12 0.18 -0.22 0.01 -0.02 0.09 0.01 -0.12 0.04 0.08 0.01 0.01 -0.03 0.00 -0.09 0.01 0.03 -0.03 0.04 -0.03 -0.02 -0.14 0.01 0.09 0.01 0.04 0.05 -0.09 -0.03 -0.04 0.05 -0.02 -0.05 0.07 -0.00 -0.00 0.08 -0.01 0.02 0.05 -0.02 0.08 -0.22 0.08 0.08 -0.01 -0.01 0.06 -0.16 0.17 -0.13 0.01 -0.02 0.08 0.02 -0.04 -0.02 0.08 -0.01 0.01 0.01 -0.15 -0.04 -0.02 -0.12 -0.08 -0.02 -0.08 -0.09 -0.05 0.00 -0.12 -0.04 0.04 0.14 0.03 -0.01 -0.08 0.15 0.02 -0.05 0.14 -0.06 0.09 0.01 -0.02 0.06 -0.32 0.04 0.15 0.02 0.05 0.09 0.04 0.03 -0.08 0.00 -0.19 -0.06 -0.05 -0.13 -0.15 -0.06 -0.27 -0.11 -0.03 0.02 -0.24 -0.02 -0.05 -0.07 0.01 0.01 -0.00 0.01 0.02 -0.03 -0.22 0.09 0.05 -0.08 0.28 0.01 0.00 0.02 0.09 0.02 -0.02 0.01 0.02 -0.03 0.05 -0.06 -0.01 0.07 0.01 0.02 -0.00 0.07 0.02 -0.11 0.04 -0.05 -0.16 0.04 -0.08 -0.16 0.05 -0.05 -0.19 0.01 -0.04 -0.01 0.02 -0.09 -0.03 -0.03 0.03 0.07 0.03 -0.07 0.05 0.01 -0.06 0.17 0.06 -0.07 0.07 0.00 0.05 -0.04 0.02 -0.04 -0.02 0.02 -0.01 -0.01 0.02 -0.03 0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 -0.05 0.20 0.00 0.03 0.02 0.00 0.03 0.02 -0.05 -0.06 -0.12 -0.07 -0.02 0.20 -0.01 -0.09 0.02 0.04 -0.06 0.17 0.07 0.04 0.32 0.02 0.09 -0.01 0.12 -0.32 0.12 0.01 -0.04 -0.04 -0.02 0.03 0.06 -0.03 -0.02 0.02 0.00 0.04 0.02 0.00 0.03 0.04 -0.11 -0.28 -0.15 -0.02 0.04 -0.31 -0.04 0.02 -0.09 0.03 0.01 0.00 0.00 -0.01 0.02 0.04 -0.07 -0.06 -0.07 -0.01 -0.07 0.04 -0.14 0.13 -0.00 0.01 0.01 -0.03 0.07 -0.02 -0.13 0.10 -0.08 -0.06 -0.01 -0.03 0.10 0.03 -0.02 0.06 0.00 0.02 0.05 -0.01 -0.02 0.04 0.03 -0.03 -0.03 -0.03 0.01 0.05 -0.10 -0.00 0.01 -0.11 0.02 0.05 -0.06 0.04 0.06 -0.09 0.07 -0.12 0.08 -0.04 -0.04 0.07 -0.09 -0.10 0.01 -0.00 -0.03 0.00 -0.01 -0.07 0.07 -0.02 -0.06 0.00 -0.02 -0.04 -0.00 -0.02 0.08 -0.07 0.07 0.01 -0.02 -0.00 0.05 -0.02 0.02 -0.00 0.22 0.08 0.07 -0.16 0.13 0.02 -0.12 -0.03 0.09 -0.08 0.08 -0.25 -0.02 -0.04 -0.10 0.20 -0.03 -0.17 0.15 -0.04 -0.16 -0.02 -0.01 0.05 0.08 -0.17 -0.05 0.01 -0.03 0.03 -0.02 0.01 0.13 -0.03 0.05 0.07 0.42 0.11 0.06 0.06 0.25 -0.01 0.28 0.04 -0.01 -0.01 -0.00 -0.02 -0.01 0.02 -0.02 0.05 0.05 -0.04 -0.07 -0.03 0.00 0.12 -0.11 -0.02 0.02 -0.03 -0.01 -0.01 -0.02 -0.09 0.08 -0.06 0.05 -0.02 0.02 -0.01 0.05 0.00 -0.00 -0.00 -0.01 -0.03 -0.04 0.02 0.02 0.01 0.02 0.01 0.05 -0.03 -0.03 -0.07 0.01 0.01 0.09 -0.03 0.03 -0.06 0.02 -0.00 -0.10 -0.00 0.18 -0.17 0.07 -0.02 0.04 -0.04 0.03 0.03 0.02 0.01 0.01 0.01 0.02 -0.01 0.02 0.04 -0.00 0.03 0.04 -0.01 0.01 -0.01 -0.11 -0.01 0.00 -0.02 -0.02 -0.04 -0.01 -0.04 -0.01 0.18 0.06 -0.02 0.11 -0.09 -0.06 -0.08 0.01 0.07 -0.09 0.04 0.36 -0.02 0.09 0.16 -0.32 0.06 0.24 -0.29 0.08 0.07 0.05 0.05 0.06 0.09 -0.14 0.07 0.01 0.00 -0.01 -0.03 -0.03 -0.11 -0.01 -0.08 0.05 0.35 0.09 0.04 0.06 0.21 -0.01 0.22 0.04 0.04 0.03 0.02 0.09 0.03 -0.17 -0.22 -0.02 -0.08 0.05 -0.14 0.02 -0.02 0.04 -0.17 0.04 -0.07 0.27 0.06 -0.07 -0.04 -0.01 0.04 -0.02 -0.14 0.05 0.02 -0.01 0.02 0.03 -0.03 0.02 -0.06 -0.04 0.03 -0.00 0.01 0.02 0.05 -0.03 -0.19 0.26 -0.05 0.03 0.05 -0.08 -0.13 0.03 0.02 -0.01 -0.02 0.00 -0.02 -0.05 0.07 -0.04 0.02 0.02 -0.00 0.03 -0.02 -0.16 -0.01 -0.01 0.00 0.06 0.03 -0.07 -0.18 -0.07 0.11 -0.08 -0.11 0.14 0.01 0.00 -0.04 -0.05 -0.05 0.07 0.10 0.10 0.12 0.13 0.01 0.07 0.04 -0.00 -0.08 -0.00 -0.08 0.03 0.12 0.03 -0.02 -0.05 0.17 0.03 -0.02 0.09 -0.13 0.06 0.06 -0.08 0.04 -0.06 -0.19 -0.09 0.04 0.05 -0.04 -0.19 0.08 0.02 -0.05 0.06 0.10 0.30 0.10 0.16 0.04 0.14 0.05 0.00 0.03 0.11 -0.00 0.05 0.02 0.01 0.02 0.00 0.01 -0.04 -0.04 -0.03 -0.06 -0.03 -0.11 0.22 -0.08 -0.02 -0.01 -0.08 -0.09 -0.01 0.01 -0.03 -0.13 -0.07 -0.01 -0.06 -0.04 0.03 -0.00 0.13 0.13 0.01 0.09 -0.03 -0.00 0.15 0.00 0.02 0.22 -0.04 -0.02 0.02 -0.04 0.03 -0.00 0.06 -0.05 -0.05 -0.05 -0.02 -0.08 -0.03 -0.03 0.16 0.09 -0.04 -0.03 -0.04 0.01 -0.03 -0.07 -0.00 -0.09 0.07 -0.03 0.07 -0.08 0.04 0.07 0.06 -0.11 -0.01 0.02 0.11 0.05 0.08 0.13 0.01 0.15 -0.03 -0.10 0.01 -0.02 0.02 -0.05 0.07 -0.08 0.00 -0.07 -0.02 0.04 0.04 -0.20 0.07 -0.11 -0.29 -0.06 0.00 0.23 -0.09 -0.09 -0.19 -0.08 -0.12 -0.05 0.00 0.25 -0.13 0.16 0.02 0.12 -0.08 -0.11 -0.01 0.16 0.16 0.01 0.05 -0.10 0.02 -0.11 0.06 -0.20 -0.04 -0.08 -0.02 0.03 -0.07 -0.06 0.01 -0.05 0.02 -0.02 -0.04 -0.00 -0.02 -0.00 0.06 -0.03 0.04 0.00 -0.09 0.14 -0.05 0.10 0.12 -0.09 0.16 0.02 0.05 0.10 0.17 0.02 -0.01 -0.08 -0.01 -0.10 0.01 -0.12 -0.06 0.03 0.04 0.05 0.04 0.12 -0.02 0.01 0.19 0.02 0.02 0.00 0.07 -0.07 0.04 0.00 -0.04 -0.04 0.06 0.01 0.01 0.00 0.03 0.13 -0.02 -0.03 -0.04 0.03 -0.05 -0.00 -0.04 -0.01 -0.08 -0.08 0.01 -0.01 0.12 -0.01 -0.01 -0.05 0.15 -0.03 -0.03 -0.06 -0.02 -0.14 -0.06 -0.07 -0.03 -0.06 -0.11 0.01 0.01 -0.04 0.14 -0.05 0.07 0.01 -0.09 -0.02 0.10 0.07 -0.02 0.05 -0.07 -0.24 0.03 0.02 0.21 0.07 -0.07 -0.13 -0.01 -0.23 -0.01 0.09 0.09 -0.08 -0.21 -0.05 -0.05 -0.08 -0.13 0.01 -0.30 -0.05 -0.15 -0.05 0.05 -0.06 0.29 -0.06 0.19 -0.00 -0.13 -0.02 0.03 -0.08 -0.05 0.02 -0.07 -0.01 -0.02 -0.02 -0.00 -0.08 -0.15 0.16 -0.19 -0.03 -0.01 0.05 -0.05 0.01 0.06 -0.05 0.02 0.09 0.03 -0.03 0.12 -0.02 -0.07 0.02 0.03 0.00 -0.09 0.08 0.05 -0.07 -0.02 -0.03 0.06 -0.03 -0.04 0.04 -0.05 -0.07 0.00 0.00 0.01 0.07 -0.02 -0.07 0.02 -0.01 0.03 0.01 -0.07 -0.04 -0.00 0.02 -0.06 -0.04 0.03 -0.00 -0.04 -0.00 -0.00 0.01 0.00 0.03 0.07 -0.03 0.09 -0.00 0.13 0.11 0.08 -0.03 0.03 -0.05 0.19 0.09 0.01 0.21 -0.16 -0.07 0.06 0.01 0.07 0.03 -0.13 0.16 0.11 -0.19 -0.00 0.03 0.01 0.08 -0.02 -0.04 0.05 0.04 0.13 0.01 0.00 -0.09 -0.09 -0.03 0.05 -0.02 0.11 0.00 -0.08 -0.03 0.03 0.11 -0.01 0.17 0.03 0.05 -0.00 0.00 0.36 -0.30 0.07 -0.14 -0.19 0.26 0.09 -0.22 -0.00 0.04 0.01 -0.02 0.03 0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.02 -0.08 0.09 0.06 0.03 0.02 -0.02 -0.08 0.03 -0.08 0.04 0.02 0.02 0.04 0.03 0.03 0.05 0.07 -0.06 -0.00 0.01 -0.07 0.19 -0.07 0.10 -0.06 -0.17 -0.12 0.04 -0.15 -0.06 -0.14 -0.10 0.08 0.03 0.03 0.03 0.07 -0.00 0.14 -0.00 0.08 0.03 -0.12 -0.06 0.02 0.10 0.03 -0.04 -0.14 -0.08 -0.00 -0.08 -0.00 0.05 0.04 0.03 -0.02 0.06 -0.00 -0.03 0.03 0.03 -0.01 0.03 -0.05 -0.01 -0.04 -0.06 -0.01 0.21 0.19 -0.14 0.01 0.01 -0.02 0.02 -0.03 0.03 -0.02 0.09 0.01 -0.22 0.11 -0.10 0.08 0.05 0.33 -0.23 0.01 -0.01 -0.30 -0.19 0.05 -0.12 0.12 -0.01 -0.20 -0.04 0.02 0.04 0.03 -0.03 -0.21 0.04 0.05 -0.12 -0.07 -0.03 -0.02 0.06 -0.02 0.03 -0.03 0.08 -0.05 0.17 0.02 -0.04 0.07 0.05 -0.01 0.03 0.05 -0.00 -0.01 0.00 0.06 0.03 -0.09 -0.09 0.02 0.02 0.00 0.02 -0.00 0.19 0.06 -0.03 -0.01 0.02 0.02 -0.01 0.06 -0.09 -0.00 0.02 -0.01 0.06 -0.11 0.13 -0.16 -0.06 -0.02 0.19 -0.08 0.04 0.13 -0.18 0.03 0.05 -0.01 0.00 0.04 0.02 -0.05 0.13 -0.10 0.03 0.09 0.02 -0.06 0.01 0.05 -0.03 -0.07 0.03 -0.01 -0.09 -0.08 0.01 -0.01 -0.00 0.00 -0.04 0.06 0.08 -0.10 -0.01 0.05 -0.04 0.07 -0.01 -0.16 0.04 -0.04 0.06 0.02 0.11 -0.14 0.17 -0.03 -0.10 -0.11 0.07 -0.07 -0.06 0.04 -0.01 0.03 0.00 0.18 0.14 -0.16 0.28 -0.01 0.05 0.06 0.02 -0.03 -0.27 -0.22 0.02 -0.09 0.10 -0.02 -0.14 0.03 -0.01 -0.08 0.05 0.14 0.03 0.04 -0.03 0.30 0.00 0.22 -0.12 -0.11 0.06 0.01 -0.08 -0.02 -0.02 0.05 0.00 0.00 0.02 0.01 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.01 0.03 -0.09 0.01 -0.01 0.01 0.02 -0.00 0.00 0.01 0.01 0.01 -0.04 0.00 -0.05 -0.03 -0.01 -0.06 -0.00 0.01 -0.00 -0.24 -0.05 -0.03 -0.01 -0.02 -0.04 0.01 -0.01 0.06 0.02 -0.03 -0.00 0.00 -0.01 0.01 -0.01 0.05 -0.09 0.03 -0.02 -0.04 0.00 0.04 -0.06 0.00 -0.01 -0.06 -0.01 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.00 0.01 0.02 0.03 0.05 0.07 -0.02 0.12 0.00 -0.01 0.03 0.33 0.01 0.18 -0.17 0.05 -0.02 -0.03 0.06 0.09 0.08 -0.09 0.12 0.02 -0.04 0.06 -0.01 0.01 -0.00 0.04 0.10 -0.15 0.06 -0.01 -0.08 0.01 -0.02 -0.12 -0.05 -0.04 0.02 -0.02 0.03 -0.00 -0.03 -0.01 0.01 0.05 0.05 0.10 0.05 0.03 -0.02 -0.65 0.09 -0.25 0.13 -0.11 0.14 -0.08 -0.05 -0.07 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.02 -0.03 -0.02 0.02 0.01 0.00 -0.04 0.08 -0.11 0.04 -0.00 0.05 0.04 0.01 0.01 -0.00 0.01 -0.01 0.06 0.02 -0.01 0.12 -0.05 -0.12 -0.09 0.01 0.24 -0.07 -0.03 0.08 -0.05 -0.03 0.06 0.00 -0.02 0.05 0.01 -0.01 -0.22 -0.03 0.01 -0.05 -0.00 -0.04 -0.22 0.03 0.04 0.04 -0.06 -0.09 0.02 -0.02 -0.01 0.03 0.01 -0.02 0.01 0.03 0.00 -0.02 0.02 0.01 -0.03 -0.09 -0.01 -0.05 0.01 -0.02 -0.01 0.03 0.15 0.37 -0.04 0.03 -0.05 0.03 0.01 0.01 -0.01 0.02 -0.00 0.03 0.10 -0.20 0.05 -0.05 -0.45 -0.03 -0.05 -0.43 -0.05 -0.09 0.01 -0.08 -0.12 0.01 -0.04 -0.06 0.01 0.01 -0.02 -0.01 0.11 0.05 -0.06 0.09 -0.03 0.03 -0.11 0.05 -0.08 0.09 0.01 0.07 -0.02 0.04 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 0.03 0.03 0.00 -0.05 -0.03 0.07 0.05 0.03 -0.01 0.00 0.01 0.01 0.09 0.10 -0.07 -0.12 -0.05 0.04 -0.15 -0.10 0.09 -0.04 0.00 0.01 -0.03 0.11 -0.10 -0.08 -0.04 -0.01 0.11 -0.04 0.02 0.05 -0.11 0.07 0.08 -0.01 -0.04 -0.08 -0.07 0.16 0.07 -0.06 -0.00 0.02 -0.02 0.08 0.04 0.05 0.01 -0.03 0.03 -0.01 -0.08 -0.10 0.01 0.04 -0.00 -0.01 -0.08 -0.08 -0.07 -0.07 -0.01 -0.13 -0.07 -0.07 -0.07 0.16 -0.05 0.01 0.06 -0.04 -0.06 -0.07 0.14 -0.03 0.16 0.13 -0.02 -0.07 0.10 -0.09 -0.01 0.02 -0.00 0.06 -0.06 0.18 0.18 -0.01 -0.05 0.07 0.04 0.06 -0.17 -0.18 -0.02 -0.09 -0.05 -0.01 -0.07 0.00 -0.03 -0.10 -0.10 -0.19 0.28 0.09 -0.13 -0.00 -0.06 -0.06 0.37 0.12 0.08 -0.25 0.14 -0.06 -0.00 0.02 -0.00 0.01 -0.00 0.00 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.01 0.01 -0.03 -0.02 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 -0.08 -0.02 0.03 0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.02 -0.02 0.01 0.02 0.00 -0.02 -0.02 0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.03 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.06 -0.00 -0.00 0.02 0.01 0.01 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.04 -0.04 -0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.03 -0.02 0.00 -0.01 0.00 -0.04 -0.02 0.00 0.05 0.00 -0.00 -0.01 -0.01 -0.03 -0.01 0.01 0.01 -0.01 0.03 0.02 0.02 0.88 0.21 -0.39 -0.01 -0.00 0.00 -0.04 0.00 -0.01 0.02 -0.02 0.02 -0.01 -0.00 -0.01 0.01 -0.03 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.08 -0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.05 -0.01 -0.02 0.05 0.12 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.09 -0.08 -0.01 -0.03 0.00 0.00 0.01 0.13 0.08 0.00 -0.07 -0.01 0.04 -0.01 0.07 0.08 0.11 -0.12 0.03 -0.02 -0.01 -0.05 -0.07 -0.13 -0.02 -0.02 -0.09 0.01 0.14 0.20 -0.02 -0.03 0.00 0.01 0.07 0.06 0.04 -0.00 0.02 -0.07 0.05 0.00 -0.07 0.04 -0.04 -0.01 0.00 -0.05 0.02 -0.08 0.02 0.03 0.05 0.03 -0.01 -0.04 -0.03 0.01 -0.00 -0.01 -0.00 0.04 0.30 -0.58 0.07 -0.14 0.02 -0.03 -0.17 -0.05 0.07 0.15 -0.03 0.14 0.26 -0.03 0.11 0.25 -0.02 0.15 0.10 0.05 0.04 0.00 -0.02 0.00 -0.07 0.03 0.11 0.09 0.04 -0.10 -0.01 0.04 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.02 0.01 0.00 0.01 -0.01 -0.01 0.12 0.06 0.04 -0.00 0.05 -0.04 0.02 0.13 -0.06 -0.00 -0.09 -0.14 -0.05 -0.02 0.00 -0.02 -0.04 -0.03 -0.01 0.02 0.11 -0.02 -0.02 0.00 -0.02 0.02 0.06 0.10 0.03 -0.13 -0.11 0.02 0.17 -0.01 -0.11 -0.04 0.06 -0.09 0.06 0.02 0.07 0.06 -0.08 -0.14 -0.03 -0.01 -0.08 0.04 0.10 0.13 -0.01 -0.07 -0.01 0.01 -0.11 -0.11 -0.06 0.03 -0.04 0.08 -0.09 -0.02 0.06 -0.04 0.03 -0.00 -0.01 0.05 -0.06 -0.01 0.06 -0.02 -0.07 0.01 -0.01 0.08 0.06 -0.01 0.01 -0.05 0.00 -0.05 -0.05 0.26 -0.01 -0.11 0.15 -0.03 -0.20 -0.24 0.06 0.14 0.08 0.15 0.29 0.02 0.01 0.01 0.07 -0.22 -0.16 -0.12 0.32 0.02 -0.18 -0.04 0.05 -0.07 -0.18 -0.07 -0.10 0.14 0.06 -0.01 -0.02 -0.01 0.00 0.01 -0.06 0.02 0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.02 0.09 -0.07 0.07 0.01 -0.03 0.01 0.04 0.07 0.03 0.02 -0.00 -0.02 -0.06 -0.05 -0.02 -0.01 -0.06 0.03 0.05 0.01 0.02 0.02 0.11 0.01 -0.07 -0.22 -0.04 0.07 0.24 0.02 0.03 0.02 -0.04 0.08 0.04 0.01 -0.04 -0.03 0.04 0.09 -0.05 0.00 0.06 0.04 -0.04 -0.05 -0.00 -0.09 -0.02 -0.01 0.03 0.04 0.03 -0.06 0.02 -0.06 0.03 0.02 -0.04 0.03 -0.01 0.01 0.03 -0.02 0.04 0.03 -0.19 -0.02 0.07 -0.01 0.03 -0.08 -0.02 -0.02 0.02 -0.08 0.00 0.12 -0.14 0.17 -0.03 0.12 0.17 0.08 0.02 -0.39 -0.04 0.01 0.16 0.05 0.18 0.06 -0.16 -0.27 0.13 0.05 0.05 0.05 0.31 -0.01 -0.19 0.09 -0.02 0.07 0.22 0.02 0.11 -0.13 -0.02 -0.03 -0.02 -0.03 0.01 0.03 -0.10 0.02 0.03 -0.09 0.04 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 -0.02 0.01 0.00 -0.02 0.01 0.02 0.02 -0.08 0.02 0.02 -0.00 0.04 0.02 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 0.01 -0.01 0.00 0.04 0.04 -0.02 -0.00 -0.01 0.02 0.02 -0.01 0.01 -0.03 -0.01 0.00 -0.02 0.01 -0.03 -0.05 -0.00 0.00 -0.03 -0.01 0.01 0.05 -0.01 0.01 0.00 0.00 0.03 0.03 0.00 -0.04 0.02 -0.02 0.02 0.02 0.01 0.01 0.01 0.01 0.02 0.00 0.03 -0.00 0.06 0.02 0.04 -0.02 0.02 -0.05 -0.02 -0.01 -0.00 0.00 0.00 -0.06 -0.51 0.80 -0.02 -0.05 -0.04 -0.03 -0.05 0.03 0.01 0.04 -0.05 0.01 -0.01 -0.00 0.04 0.06 -0.03 0.03 0.03 0.01 -0.05 -0.01 0.03 0.06 0.01 0.04 0.13 -0.02 0.07 -0.07 -0.03 -0.03 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 -0.00 0.02 -0.02 -0.05 0.00 -0.02 0.01 0.00 0.02 0.00 -0.03 -0.11 0.03 0.07 -0.11 -0.08 -0.02 0.00 -0.00 -0.00 0.13 0.00 -0.01 -0.03 0.00 0.01 0.03 0.01 0.03 0.03 -0.03 -0.03 0.03 0.02 0.01 -0.07 0.10 -0.00 0.02 -0.01 0.01 -0.03 0.01 -0.06 0.04 0.02 -0.00 -0.01 0.01 0.03 -0.02 -0.01 -0.01 0.01 0.00 -0.02 0.06 0.06 0.04 0.14 0.00 0.02 0.03 -0.06 -0.02 0.02 -0.02 -0.02 -0.09 -0.02 -0.04 -0.02 -0.01 -0.04 -0.11 0.04 -0.09 0.13 -0.02 0.08 0.00 -0.00 0.00 0.03 -0.32 0.47 0.05 -0.00 0.01 0.06 -0.00 -0.06 -0.06 -0.03 0.02 0.01 0.06 0.01 -0.05 -0.04 0.02 0.18 0.12 0.05 -0.10 -0.04 0.04 -0.28 -0.02 -0.12 -0.44 0.11 -0.24 0.16 -0.01 0.13 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.03 -0.05 -0.02 0.02 -0.01 0.01 0.05 0.02 0.01 0.04 0.04 0.01 -0.00 -0.01 -0.00 0.03 -0.01 -0.01 -0.02 0.01 -0.07 0.08 -0.03 0.13 0.11 -0.09 0.03 -0.14 0.07 0.06 -0.03 0.00 -0.01 -0.02 -0.10 -0.08 -0.01 -0.03 -0.02 -0.04 0.05 -0.10 -0.00 -0.04 -0.05 0.26 0.00 -0.05 0.01 0.09 0.03 -0.07 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.01 -0.02 -0.01 0.01 -0.00 0.01 0.00 0.02 0.06 0.28 -0.24 0.02 -0.00 0.01 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.12 0.09 -0.15 -0.18 -0.18 -0.22 0.18 -0.22 -0.30 0.16 0.12 0.12 0.06 -0.05 0.07 -0.04 -0.31 0.11 0.01 -0.00 0.06 -0.29 -0.11 0.15 0.05 0.00 0.04 0.08 0.01 0.04 -0.02 -0.01 -0.01 0.03 -0.06 -0.01 0.01 0.01 -0.03 -0.00 0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.01 0.04 -0.03 0.04 -0.04 0.02 -0.07 0.02 -0.01 -0.03 0.02 0.01 -0.00 0.02 0.04 0.02 -0.02 0.00 0.01 -0.03 0.06 0.05 -0.03 -0.09 0.04 0.08 -0.03 0.06 -0.04 -0.10 -0.12 0.00 -0.01 0.03 0.10 0.04 -0.08 -0.00 0.02 0.02 -0.05 0.02 -0.09 -0.05 0.13 0.32 0.01 0.05 -0.00 0.01 -0.02 0.04 -0.00 -0.01 -0.03 -0.01 -0.00 0.01 -0.00 0.01 0.03 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.22 -0.16 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.02 0.06 -0.01 -0.11 -0.05 0.07 0.26 -0.01 -0.55 -0.10 0.01 -0.42 -0.14 -0.06 0.01 0.00 0.17 -0.03 -0.02 0.15 -0.02 -0.02 -0.02 -0.08 -0.01 0.07 0.04 0.02 -0.00 0.00 0.03 -0.02 0.01 -0.00 0.00 -0.01 -0.01 0.06 -0.01 -0.03 0.07 -0.01 -0.02 0.06 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.01 0.01 -0.05 -0.01 0.01 -0.00 -0.01 0.01 -0.03 -0.02 0.04 -0.07 0.02 -0.02 -0.15 -0.00 -0.01 -0.01 0.09 -0.10 -0.15 -0.01 -0.00 -0.00 0.02 0.01 0.01 0.01 -0.01 -0.01 0.02 0.02 0.03 -0.04 0.00 0.17 0.01 -0.02 0.01 -0.04 -0.10 0.12 0.03 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.04 -0.01 -0.20 0.03 0.08 -0.07 -0.00 -0.03 0.33 0.02 0.12 -0.00 -0.06 0.15 0.13 -0.01 0.02 0.00 -0.02 -0.07 0.00 -0.02 -0.08 0.06 0.00 -0.01 0.00 0.04 0.10 -0.21 0.02 -0.01 0.02 0.06 -0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.13 0.00 -0.67 -0.01 -0.01 -0.01 -0.08 0.20 0.08 -0.08 0.10 0.03 0.03 -0.12 -0.09 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.02 -0.05 -0.04 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 -0.01 -0.02 0.02 0.12 0.03 0.03 -0.22 -0.00 -0.00 -0.00 -0.11 0.16 0.21 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 0.02 0.02 0.00 0.07 0.08 -0.01 -0.00 0.00 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.01 0.05 0.09 -0.12 -0.05 -0.06 0.11 -0.00 0.03 0.30 -0.04 -0.19 0.04 0.07 -0.27 -0.18 -0.00 0.02 0.00 0.04 0.09 -0.04 0.02 0.05 -0.08 0.00 -0.01 0.00 0.04 -0.04 -0.02 -0.02 -0.00 0.02 0.04 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.15 0.11 -0.52 -0.02 -0.01 0.01 0.08 -0.31 -0.14 0.10 -0.14 -0.08 -0.08 0.11 0.19 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.02 0.05 0.08 0.01 0.10 0.02 -0.02 0.01 0.02 0.03 0.09 -0.02 -0.07 0.46 0.00 -0.03 -0.30 0.01 0.01 0.01 0.03 -0.05 -0.17 0.02 0.01 0.00 -0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.04 -0.04 -0.06 0.04 -0.10 -0.31 -0.01 0.02 0.00 0.05 0.20 -0.19 -0.07 -0.02 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.00 0.02 -0.11 -0.13 0.02 0.04 -0.05 -0.10 -0.10 -0.03 0.19 0.04 0.05 -0.12 0.01 0.10 0.04 0.02 -0.04 0.00 0.02 0.04 0.05 -0.04 0.10 0.01 -0.01 0.01 -0.00 -0.05 0.00 0.19 -0.01 0.02 0.02 -0.13 0.03 0.08 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.02 0.03 -0.01 -0.27 -0.20 0.13 0.04 0.03 -0.00 0.07 0.02 0.13 0.13 0.14 0.14 0.03 0.08 -0.03 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.04 -0.04 0.02 -0.05 0.06 0.09 -0.16 0.02 -0.03 0.05 -0.00 -0.02 0.08 0.02 0.02 -0.08 -0.02 -0.04 -0.05 0.01 -0.02 -0.09 0.00 -0.02 -0.12 -0.06 0.23 0.08 -0.07 -0.13 0.10 -0.15 -0.02 -0.04 -0.02 0.03 0.07 0.07 0.08 -0.12 0.10 -0.10 0.07 0.02 0.09 0.06 0.02 -0.13 0.02 0.03 -0.03 0.26 -0.06 -0.13 -0.00 -0.06 0.00 0.06 0.02 0.03 0.03 0.00 -0.01 -0.06 0.01 0.00 0.01 -0.00 0.02 -0.08 -0.01 0.02 0.04 -0.01 0.00 -0.04 -0.02 -0.02 -0.03 0.07 -0.01 -0.16 -0.06 0.10 0.11 0.16 0.30 -0.01 0.08 0.16 -0.14 -0.06 0.08 0.08 0.34 -0.01 -0.12 -0.00 0.05 -0.00 -0.07 -0.09 -0.31 -0.02 0.07 0.13 0.01 0.05 0.12 -0.01 0.04 0.01 -0.03 0.01 -0.02 0.16 0.01 0.08 -0.04 0.05 -0.02 0.18 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.05 -0.06 0.03 0.09 0.04 -0.05 0.03 -0.06 -0.01 0.02 0.09 0.00 -0.01 -0.02 -0.04 -0.04 -0.11 0.01 0.02 0.01 -0.04 -0.01 -0.00 -0.01 -0.04 -0.03 -0.02 0.01 0.02 0.08 -0.09 0.07 0.01 0.01 -0.19 -0.02 0.03 -0.02 -0.04 -0.15 0.26 0.11 0.00 0.00 0.02 -0.00 0.02 0.02 0.04 -0.00 -0.03 -0.12 0.06 0.01 0.01 -0.05 -0.02 0.02 -0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 -0.01 -0.03 -0.00 -0.03 0.05 -0.02 0.00 0.01 -0.03 0.01 -0.02 0.00 -0.02 0.03 -0.02 -0.07 0.07 -0.09 -0.03 0.01 -0.06 0.11 0.00 -0.04 0.02 0.03 -0.02 0.01 0.03 -0.01 0.03 0.07 -0.02 -0.02 0.05 0.75 -0.14 0.04 -0.06 -0.03 -0.01 -0.03 -0.01 0.02 -0.04 -0.02 -0.02 0.04 -0.06 0.24 0.01 0.10 -0.13 0.11 0.02 0.09 0.08 0.00 0.00 -0.00 0.01 0.01 -0.02 0.03 0.01 -0.06 -0.04 -0.11 -0.05 0.01 0.10 -0.04 -0.01 0.03 0.05 0.01 -0.02 -0.01 0.05 0.05 0.15 0.01 0.04 0.01 0.04 0.01 0.00 -0.02 0.06 0.16 0.06 -0.04 -0.08 -0.09 0.07 -0.16 -0.01 -0.01 -0.12 0.07 -0.03 0.07 -0.05 -0.12 0.17 -0.15 0.01 0.02 -0.01 0.01 -0.06 -0.02 -0.06 -0.01 0.04 0.14 -0.09 0.00 -0.02 -0.04 -0.02 0.07 0.01 0.00 -0.02 0.02 -0.02 0.00 0.07 -0.02 -0.04 0.02 0.03 -0.07 0.02 0.03 0.02 -0.07 -0.00 -0.09 0.01 0.02 -0.02 0.02 0.08 0.10 -0.11 0.11 0.02 0.17 -0.17 0.04 0.19 -0.08 -0.07 0.07 0.02 0.09 0.02 -0.10 -0.12 0.05 -0.01 0.02 0.49 0.19 -0.04 0.08 -0.01 0.04 -0.04 0.02 0.04 -0.08 -0.05 -0.07 0.07 0.08 -0.30 -0.02 -0.13 0.19 -0.14 -0.03 -0.09 -0.12 -0.00 -0.00 -0.00 -0.02 -0.02 0.04 -0.03 0.06 -0.00 -0.10 -0.03 0.01 -0.06 -0.08 -0.07 0.00 -0.04 0.00 -0.01 0.03 -0.00 -0.04 0.00 0.08 0.01 -0.09 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.09 0.03 -0.01 0.05 -0.04 0.09 0.19 0.05 0.04 -0.03 0.07 -0.00 -0.02 0.03 -0.04 0.11 -0.02 0.01 -0.01 0.01 0.02 -0.01 -0.02 -0.03 0.01 0.26 0.11 -0.21 0.03 0.09 -0.05 -0.03 -0.15 -0.05 0.00 0.04 0.02 0.09 -0.02 -0.14 0.03 0.05 -0.08 -0.02 -0.02 0.03 -0.09 -0.04 0.16 0.03 0.20 -0.00 0.01 -0.03 0.02 -0.14 -0.04 -0.09 0.12 0.01 -0.06 0.05 -0.09 -0.41 -0.08 -0.09 -0.02 -0.04 -0.02 -0.01 -0.01 0.05 -0.02 0.01 0.11 0.34 -0.11 -0.13 0.09 -0.07 -0.13 0.04 -0.11 -0.09 0.14 0.09 0.17 -0.14 0.06 -0.17 -0.00 -0.02 0.04 -0.07 -0.02 0.01 -0.07 -0.00 -0.00 -0.00 -0.02 -0.02 0.03 -0.03 -0.02 -0.04 0.05 0.01 0.03 0.10 0.05 -0.02 -0.00 -0.02 -0.02 0.00 0.04 0.01 0.01 0.00 -0.03 0.06 -0.09 0.04 0.03 -0.00 0.01 -0.02 0.01 0.24 -0.03 -0.00 -0.12 0.01 -0.14 -0.22 0.05 0.03 0.05 -0.09 0.06 0.04 0.05 -0.08 0.03 -0.07 -0.03 0.04 -0.00 -0.01 -0.05 0.03 0.05 -0.03 -0.07 -0.08 0.09 0.03 0.10 0.00 -0.14 -0.13 -0.10 0.00 0.05 0.00 0.14 -0.03 -0.10 0.01 0.03 -0.09 0.02 0.00 -0.01 -0.12 -0.04 0.13 0.07 0.18 0.02 -0.02 0.05 -0.01 0.20 0.03 -0.06 -0.15 0.06 0.14 -0.19 0.08 0.39 0.08 0.13 0.06 0.09 0.13 0.03 -0.05 -0.12 0.06 0.07 0.11 -0.09 0.03 0.09 -0.02 -0.20 -0.11 -0.04 -0.20 -0.09 0.08 0.05 0.16 -0.14 -0.04 0.13 -0.00 0.01 -0.00 0.04 -0.00 0.05 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.01 -0.02 -0.04 0.03 -0.02 -0.04 -0.03 0.04 -0.01 -0.02 -0.00 -0.04 -0.09 -0.00 0.00 0.04 0.01 0.01 -0.17 -0.04 -0.10 -0.00 -0.00 0.00 0.01 0.04 0.03 0.02 -0.01 -0.01 0.03 0.03 -0.07 -0.05 0.07 -0.01 0.02 -0.04 0.02 -0.07 -0.05 0.06 0.04 0.03 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 -0.00 -0.14 0.00 0.08 0.07 0.07 -0.02 0.39 -0.11 0.16 0.03 -0.01 0.01 -0.16 0.00 -0.18 0.08 0.02 -0.01 -0.00 0.01 -0.01 0.06 -0.03 0.14 -0.11 0.12 -0.06 0.01 -0.01 0.00 0.02 -0.01 0.02 0.03 -0.04 0.03 0.07 0.04 0.17 -0.02 -0.02 0.02 0.00 0.01 0.00 -0.02 -0.03 0.01 0.20 0.14 0.20 0.11 0.03 -0.02 0.42 -0.11 0.24 0.23 -0.06 0.23 0.16 0.09 -0.03 -0.00 -0.04 -0.00 -0.04 0.03 -0.02 0.00 -0.06 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 -0.05 -0.13 0.01 0.01 0.03 0.00 -0.00 0.09 0.03 0.01 0.03 0.02 0.02 0.06 -0.02 0.04 -0.03 -0.00 -0.00 -0.02 0.04 -0.01 0.04 -0.01 0.01 0.05 0.06 -0.02 -0.03 -0.00 0.02 0.07 -0.07 0.02 -0.12 0.05 -0.05 0.10 0.05 -0.00 0.01 -0.01 0.01 -0.01 -0.03 0.01 -0.13 0.03 0.06 0.01 -0.03 -0.05 -0.09 -0.01 -0.05 0.02 0.02 0.01 0.12 -0.02 0.03 -0.08 0.01 -0.06 -0.02 0.01 -0.01 -0.10 -0.01 -0.00 -0.02 0.04 -0.02 0.01 -0.02 0.01 -0.12 -0.04 0.08 0.11 -0.05 0.02 0.18 0.03 0.11 -0.07 -0.08 0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.02 -0.02 0.27 0.10 0.00 -0.02 0.29 -0.06 0.14 0.27 -0.06 0.17 0.59 -0.01 0.25 0.01 -0.08 -0.00 -0.04 0.04 -0.03 0.01 -0.07 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.00 -0.00 0.01 0.03 0.07 -0.00 -0.00 -0.02 -0.00 -0.01 -0.05 -0.02 -0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.01 -0.02 0.01 -0.02 0.01 -0.00 -0.03 -0.03 0.01 0.01 0.01 -0.01 -0.04 0.04 -0.01 0.06 -0.03 0.03 -0.06 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.00 0.07 -0.01 -0.03 -0.00 0.02 0.03 0.04 0.01 0.02 -0.01 -0.01 -0.01 0.05 0.00 0.04 -0.08 0.01 -0.02 0.01 -0.01 0.01 -0.04 0.01 -0.05 -0.07 -0.02 -0.03 -0.01 0.01 -0.00 0.07 0.02 -0.04 -0.06 0.03 -0.01 -0.10 -0.01 -0.06 0.04 0.04 -0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 0.02 0.01 -0.17 -0.05 -0.00 0.01 0.44 -0.01 0.20 0.35 -0.01 0.15 0.62 -0.07 0.32 -0.01 0.04 0.00 0.03 -0.02 0.01 -0.00 0.04 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.00 0.00 0.01 0.06 -0.03 0.01 -0.00 -0.01 -0.03 -0.03 -0.01 0.00 -0.01 -0.00 -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 -0.02 -0.01 0.00 -0.01 0.13 -0.03 0.02 -0.01 0.05 0.05 -0.10 -0.03 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.01 -0.00 0.02 -0.00 -0.18 0.02 0.00 0.01 -0.02 -0.00 0.05 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.01 -0.00 0.05 -0.03 0.01 -0.05 0.01 -0.01 -0.05 -0.00 -0.01 0.03 0.04 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.11 0.02 0.94 -0.02 0.00 0.00 0.03 0.02 0.01 0.02 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.03 0.00 0.01 -0.01 0.01 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.12 -0.07 0.05 0.03 0.12 0.05 0.20 0.13 0.00 0.04 -0.01 0.06 0.04 0.01 -0.08 -0.04 -0.12 -0.00 -0.02 0.01 0.03 0.01 0.01 0.05 0.09 -0.12 0.04 0.02 0.03 -0.09 0.07 0.00 -0.08 0.00 0.01 0.08 -0.06 -0.05 -0.16 -0.03 -0.03 -0.16 -0.03 -0.06 -0.04 0.04 0.04 -0.04 -0.07 0.04 0.11 -0.03 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.01 0.04 0.02 0.00 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.02 -0.06 -0.00 -0.02 -0.02 0.03 0.01 0.03 -0.00 0.00 -0.06 -0.02 0.18 0.17 0.09 0.08 0.05 0.37 -0.24 0.04 0.13 -0.02 -0.09 -0.06 -0.11 -0.21 -0.02 0.06 0.04 -0.05 0.14 0.03 0.06 -0.20 0.05 -0.06 -0.02 -0.05 -0.00 -0.02 -0.03 0.03 0.00 0.03 -0.02 -0.04 0.25 0.03 0.20 -0.32 0.17 0.06 0.07 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.03 0.02 -0.01 -0.01 0.01 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 -0.16 0.00 -0.00 0.00 0.02 -0.01 0.02 0.00 0.01 0.06 0.01 0.03 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.17 0.19 0.88 0.02 -0.02 -0.06 0.01 -0.03 -0.10 -0.07 -0.10 -0.04 0.12 0.17 -0.07 -0.00 0.00 0.00 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.07 -0.01 -0.06 0.11 -0.05 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.04 -0.03 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 -0.00 -0.01 0.03 0.06 0.02 0.00 -0.00 0.01 0.00 -0.01 0.03 0.00 0.01 0.04 -0.03 -0.17 -0.01 0.01 0.07 -0.00 -0.00 -0.00 0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.03 0.00 -0.03 -0.04 -0.03 -0.00 0.01 0.05 -0.10 0.19 0.94 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.02 -0.02 0.01 -0.03 -0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.04 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.09 -0.06 -0.07 -0.01 -0.10 0.08 0.16 0.11 -0.01 0.04 -0.01 0.03 0.03 0.00 0.07 0.00 0.11 0.00 -0.01 0.00 -0.04 -0.00 -0.01 0.04 -0.10 -0.09 -0.02 -0.04 0.02 0.01 -0.14 0.13 -0.07 -0.01 0.01 -0.08 0.16 0.02 -0.10 -0.02 -0.02 0.03 -0.14 -0.04 0.06 0.01 0.01 0.04 0.03 0.00 -0.01 -0.02 -0.07 0.03 -0.03 -0.00 -0.00 0.01 -0.00 0.04 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.02 0.02 -0.00 -0.01 -0.01 0.03 0.00 0.02 -0.00 -0.02 0.11 0.02 0.09 0.18 0.10 -0.02 0.08 -0.45 -0.10 -0.02 0.29 -0.08 -0.06 0.01 0.02 0.14 -0.04 0.01 0.16 -0.02 0.11 0.01 0.04 0.16 -0.10 0.07 -0.01 -0.04 -0.01 -0.01 -0.02 0.03 0.00 0.02 -0.01 0.02 -0.21 -0.03 -0.20 0.37 -0.18 -0.07 -0.02 -0.14 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.00 0.01 -0.11 0.01 -0.05 -0.00 -0.00 -0.00 0.11 -0.01 0.06 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.62 -0.05 0.29 -0.62 0.06 -0.30 -0.12 0.01 -0.06 -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 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 0.02 0.10 -0.02 0.00 0.32 -0.27 0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.06 0.00 -0.01 -0.01 0.05 -0.02 0.03 0.06 -0.01 0.01 0.00 -0.00 0.01 0.16 0.02 0.06 0.12 -0.02 0.00 -0.01 -0.02 -0.01 -0.14 0.04 0.09 0.00 0.01 -0.05 -0.07 0.01 -0.03 0.01 0.02 -0.34 0.34 -0.04 0.04 0.01 0.02 -0.27 -0.28 -0.03 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.04 0.02 -0.01 0.07 0.13 -0.01 -0.01 -0.16 -0.02 -0.07 -0.09 0.01 -0.06 -0.08 0.00 -0.05 -0.07 0.01 -0.09 0.48 0.02 -0.01 -0.01 -0.00 -0.05 -0.00 -0.02 0.00 0.01 0.00 0.06 0.01 0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.00 0.01 0.01 0.05 0.02 0.02 0.02 -0.00 0.14 -0.07 0.02 0.01 -0.02 0.03 0.00 -0.01 -0.01 0.15 -0.00 0.02 0.06 -0.14 0.01 -0.08 -0.16 0.02 -0.02 -0.03 0.04 -0.05 0.05 0.00 -0.16 -0.27 0.04 -0.06 0.01 -0.00 0.01 0.32 -0.09 -0.23 -0.00 -0.03 0.13 0.18 -0.01 0.08 -0.04 -0.06 -0.10 0.07 -0.01 0.01 0.02 0.01 -0.06 -0.09 -0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.02 0.09 0.02 0.01 -0.01 -0.01 0.02 -0.00 0.02 -0.00 -0.02 0.05 0.00 -0.06 0.05 0.07 -0.16 -0.31 -0.06 -0.04 0.38 0.04 0.14 0.18 -0.04 0.12 0.21 -0.03 0.15 0.24 -0.04 0.01 0.13 0.01 0.04 -0.01 0.02 -0.02 -0.04 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.01 -0.00 -0.02 -0.01 -0.04 0.10 -0.04 -0.03 0.04 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 0.07 -0.01 0.03 -0.00 -0.00 -0.00 0.09 -0.01 0.05 -0.12 0.01 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.39 0.03 -0.19 -0.49 0.05 -0.23 0.62 -0.05 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 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.04 0.07 -0.04 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.02 0.01 0.01 -0.07 0.02 -0.00 0.03 -0.03 0.01 -0.00 0.00 -0.10 0.06 -0.03 0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.02 -0.02 -0.00 0.13 -0.03 0.02 -0.01 0.09 0.02 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 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.04 -0.11 0.01 -0.04 0.01 0.03 -0.16 0.04 -0.01 0.11 -0.10 -0.03 -0.41 -0.45 0.04 0.05 0.48 -0.15 -0.07 0.40 -0.03 -0.00 0.01 -0.00 -0.07 0.10 -0.03 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.03 0.01 0.03 0.09 -0.19 0.07 0.05 -0.05 0.06 0.00 -0.00 0.00 0.01 0.01 -0.02 0.01 0.09 0.06 0.00 -0.01 0.01 0.07 -0.12 -0.07 -0.07 0.20 -0.02 0.11 0.00 0.01 -0.02 0.03 -0.02 0.07 -0.19 -0.18 -0.00 -0.00 -0.00 0.06 -0.03 0.04 -0.01 0.00 0.01 0.01 0.02 -0.02 -0.15 0.03 -0.03 -0.03 0.06 -0.03 0.02 0.03 0.02 -0.02 -0.05 0.01 0.01 -0.01 0.00 -0.02 0.01 -0.03 -0.01 0.04 0.01 -0.07 -0.20 -0.01 0.02 0.26 0.07 0.07 -0.06 0.00 -0.11 -0.06 0.23 0.07 -0.18 -0.19 -0.00 0.00 -0.00 -0.10 -0.04 0.18 0.03 0.21 0.00 0.02 -0.05 0.00 0.10 -0.12 -0.10 -0.05 0.08 0.04 0.01 -0.08 0.00 0.07 0.10 0.03 0.04 0.01 0.04 -0.04 -0.12 0.03 -0.18 -0.26 0.02 -0.03 0.05 -0.01 0.11 -0.19 -0.17 -0.03 0.05 0.25 -0.09 0.25 0.08 0.01 0.00 0.01 0.04 -0.09 0.03 0.02 -0.02 0.03 -0.00 0.00 -0.00 0.01 0.01 -0.03 -0.01 -0.04 -0.03 -0.00 0.01 0.00 -0.03 0.04 0.03 0.02 -0.10 -0.01 -0.06 0.00 -0.01 0.02 -0.03 0.01 0.04 -0.19 -0.12 0.00 0.00 0.00 -0.05 0.04 -0.02 0.01 0.01 -0.03 -0.01 0.00 0.01 0.09 -0.02 0.01 0.01 -0.03 0.02 0.01 -0.02 -0.01 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.04 0.01 -0.03 -0.00 0.04 0.08 0.00 -0.06 -0.06 0.08 -0.02 0.04 0.00 -0.11 -0.07 0.23 -0.06 0.02 0.12 0.00 -0.00 0.00 0.11 0.03 -0.20 0.02 0.28 -0.00 -0.02 0.04 -0.01 -0.05 0.05 0.04 -0.00 -0.05 -0.03 0.00 0.03 0.01 -0.11 -0.16 -0.04 -0.06 0.00 -0.06 0.05 0.16 -0.04 0.01 0.07 -0.00 0.02 -0.05 0.01 -0.13 -0.12 0.25 0.10 -0.24 -0.32 -0.12 0.39 0.36 -0.01 0.01 -0.01 -0.02 0.06 -0.02 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.04 -0.04 -0.01 0.05 0.13 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.04 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.04 -0.06 -0.14 0.01 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.06 -0.01 0.03 -0.01 -0.01 -0.06 0.01 0.21 -0.00 0.00 -0.00 -0.13 -0.01 0.33 0.31 0.52 0.09 -0.42 -0.38 0.20 0.01 0.01 -0.00 0.03 -0.07 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.02 -0.02 -0.04 0.08 -0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 -0.03 -0.02 -0.00 0.06 -0.13 0.03 0.01 0.02 -0.01 0.01 0.00 0.00 -0.04 0.13 -0.01 0.05 0.05 -0.07 -0.03 0.06 -0.00 0.03 -0.00 0.00 -0.01 -0.03 0.02 0.03 -0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.01 0.05 -0.09 0.10 0.01 -0.12 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.03 -0.02 -0.06 0.01 -0.00 0.00 -0.04 0.00 0.08 -0.00 -0.04 -0.00 -0.06 0.15 -0.03 0.04 -0.05 -0.02 -0.09 -0.10 -0.08 0.02 0.00 0.06 -0.35 -0.49 -0.12 -0.18 0.03 -0.17 0.09 0.42 -0.10 -0.10 -0.05 -0.01 0.08 -0.20 0.02 0.08 0.09 -0.15 -0.04 0.13 0.13 0.02 -0.06 -0.07 -0.06 0.07 -0.04 -0.09 0.19 -0.06 -0.06 0.07 -0.05 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.07 -0.04 -0.01 -0.00 -0.01 -0.05 0.10 0.06 0.08 -0.06 0.01 -0.13 -0.04 -0.02 -0.02 0.05 -0.01 0.04 -0.00 -0.08 -0.01 -0.00 -0.00 -0.07 -0.03 -0.02 -0.02 -0.00 0.02 0.00 -0.04 0.01 0.13 -0.04 0.02 0.04 -0.04 0.01 0.04 -0.03 -0.02 0.03 0.03 0.00 0.03 0.00 0.00 -0.00 0.01 -0.03 -0.00 0.04 -0.00 0.04 0.09 0.00 -0.02 0.01 0.00 -0.05 0.01 -0.00 -0.06 0.00 0.15 0.06 -0.02 -0.13 -0.01 0.00 -0.00 -0.06 0.05 0.14 0.00 -0.06 -0.01 0.02 -0.05 0.01 -0.16 0.14 0.08 0.05 -0.03 0.03 -0.02 0.07 -0.03 0.06 0.10 0.06 0.05 0.02 0.04 -0.04 -0.10 0.03 -0.02 0.07 -0.01 -0.02 0.08 -0.00 0.23 0.40 -0.45 -0.09 0.42 0.26 0.02 -0.08 -0.08 0.02 -0.03 0.01 0.02 -0.05 0.01 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.03 0.02 0.00 0.00 0.00 0.01 -0.04 -0.02 0.03 -0.04 0.01 0.01 0.07 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.03 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.02 -0.00 -0.06 -0.05 -0.01 -0.02 0.02 -0.01 -0.03 0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.03 -0.03 0.00 -0.02 -0.03 -0.01 -0.12 -0.02 -0.01 -0.02 -0.01 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.02 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.08 -0.07 -0.02 0.01 0.03 -0.01 0.03 -0.04 0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.88 0.35 0.06 0.01 -0.02 -0.00 0.05 0.14 -0.10 -0.01 0.09 0.03 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 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.03 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 -0.03 0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.08 -0.06 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.44 -0.32 0.05 0.29 -0.14 -0.20 -0.20 0.63 -0.29 -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 -0.02 -0.01 -0.06 -0.06 -0.01 0.06 0.01 0.01 0.01 -0.02 0.00 0.00 -0.03 -0.02 0.01 -0.00 0.00 0.05 -0.01 0.01 0.00 -0.03 0.01 0.00 0.03 -0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.01 -0.04 0.01 0.01 -0.02 -0.03 0.00 -0.03 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 -0.02 -0.08 0.04 0.05 0.03 0.00 0.01 0.05 -0.03 0.03 0.03 -0.07 0.01 0.00 0.00 0.01 0.03 -0.03 -0.03 -0.03 0.07 -0.01 0.01 -0.01 0.03 -0.03 -0.02 0.08 0.09 -0.00 0.08 -0.09 0.03 0.04 0.04 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.19 -0.06 -0.01 0.01 -0.04 -0.00 0.19 0.39 -0.34 0.02 0.10 -0.00 -0.32 0.10 0.67 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.02 0.02 0.03 0.06 -0.01 -0.02 0.00 -0.00 -0.02 0.05 -0.00 -0.01 -0.03 0.02 -0.04 0.00 -0.01 -0.09 0.01 -0.02 0.00 0.07 -0.01 -0.01 -0.07 0.01 -0.00 -0.02 0.00 0.02 -0.07 0.02 0.06 -0.01 -0.01 0.03 0.07 -0.01 0.09 0.00 0.01 0.01 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.07 0.02 -0.05 -0.03 -0.01 0.05 0.08 -0.09 0.02 -0.03 -0.05 -0.02 -0.00 -0.00 0.01 -0.04 -0.02 -0.03 -0.00 0.06 0.02 -0.03 0.02 0.03 0.03 0.01 -0.28 -0.25 -0.00 -0.26 0.24 -0.09 -0.10 -0.12 0.02 -0.02 0.01 -0.03 -0.04 0.02 0.01 0.27 0.08 0.03 -0.02 0.11 0.00 0.01 -0.07 -0.03 0.01 -0.21 -0.07 -0.28 0.12 0.59 0.01 -0.06 0.01 -0.01 0.01 -0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.07 0.03 0.02 0.13 0.07 0.00 -0.11 -0.04 -0.01 0.03 -0.05 0.02 -0.01 -0.02 0.02 0.04 -0.00 0.01 0.02 -0.02 0.01 -0.02 -0.07 0.01 -0.00 0.07 -0.01 0.05 -0.03 0.01 0.00 0.06 -0.01 0.04 -0.01 -0.02 -0.00 -0.05 0.01 -0.10 -0.01 -0.02 -0.00 0.03 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.11 -0.01 -0.06 -0.04 -0.00 0.04 0.06 -0.06 0.01 -0.05 -0.03 0.02 0.00 0.00 -0.00 -0.05 0.00 -0.01 0.01 0.02 -0.04 0.03 -0.04 -0.21 0.08 0.06 0.41 0.29 0.02 0.38 -0.28 0.11 0.09 0.12 -0.00 0.03 -0.00 0.03 0.03 -0.01 -0.01 0.11 0.03 -0.00 0.02 -0.10 0.02 -0.06 -0.22 0.09 -0.00 -0.25 -0.06 -0.15 0.08 0.32 -0.01 0.13 -0.02 0.05 -0.08 0.04 -0.00 0.08 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.02 -0.06 0.01 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.00 0.09 -0.01 0.12 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 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 0.02 -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 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.03 -0.11 0.01 0.00 -0.00 -0.10 -0.06 -0.00 -0.04 0.04 -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 0.05 0.27 0.18 0.01 0.02 -0.01 -0.00 0.02 0.00 0.01 -0.01 -0.02 0.02 0.54 -0.02 0.26 -0.48 0.22 0.05 0.32 0.26 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.01 0.02 -0.00 0.02 -0.05 -0.03 -0.03 0.19 0.04 0.02 -0.11 -0.06 -0.01 0.01 -0.04 -0.01 0.01 0.04 -0.00 -0.04 -0.00 -0.01 0.18 -0.04 0.03 0.03 -0.03 0.01 0.02 0.06 -0.01 -0.02 0.03 -0.01 -0.05 0.03 -0.01 -0.13 0.03 0.01 -0.06 -0.00 -0.01 0.12 -0.01 0.02 -0.01 0.01 -0.00 -0.01 0.03 -0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.04 0.03 -0.01 0.00 -0.01 -0.08 0.02 -0.00 0.04 0.01 -0.01 0.00 -0.00 -0.00 -0.06 0.01 -0.01 0.02 0.02 -0.01 0.02 -0.01 -0.01 -0.06 -0.03 -0.57 -0.27 -0.04 -0.35 0.17 -0.09 0.05 0.05 -0.01 0.02 -0.01 0.03 0.04 -0.02 -0.01 -0.15 -0.04 -0.03 0.03 -0.17 -0.03 0.09 0.27 -0.15 -0.00 -0.30 -0.08 -0.04 0.04 0.07 -0.00 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 -0.02 -0.02 0.04 -0.01 0.05 -0.04 0.03 0.01 -0.08 -0.05 -0.01 0.04 0.02 0.00 0.01 -0.09 -0.02 -0.01 -0.08 0.02 -0.04 -0.00 -0.01 0.05 -0.08 0.03 -0.00 -0.05 0.01 -0.04 0.09 -0.03 0.03 -0.03 0.00 -0.00 0.03 -0.01 0.04 -0.01 -0.01 -0.01 0.03 -0.00 0.13 -0.02 0.02 -0.01 0.02 -0.01 -0.01 0.09 0.01 0.02 0.01 0.00 0.00 0.02 0.02 -0.02 0.01 -0.00 0.01 0.13 -0.01 0.00 -0.07 -0.01 -0.02 0.00 -0.00 0.00 0.08 -0.00 0.02 -0.03 -0.04 -0.03 0.05 -0.03 -0.26 0.11 0.05 -0.42 -0.21 -0.02 0.03 0.01 -0.00 0.06 0.08 0.01 0.03 -0.01 0.03 0.03 -0.01 -0.01 0.05 0.03 0.01 0.05 -0.44 -0.09 -0.12 -0.37 0.20 -0.00 0.37 0.09 0.00 -0.03 -0.01 -0.01 0.03 -0.03 0.03 -0.02 0.01 -0.02 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 0.02 -0.03 0.01 -0.04 -0.02 -0.05 -0.03 0.08 -0.06 -0.00 -0.06 -0.03 -0.01 -0.00 0.07 0.02 -0.02 -0.10 0.03 0.02 0.00 0.00 0.11 0.06 -0.00 0.02 0.02 -0.00 0.08 -0.04 0.03 0.04 -0.02 -0.00 -0.03 -0.00 -0.00 -0.15 0.04 0.01 -0.05 -0.04 -0.00 -0.06 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.01 0.02 -0.01 0.00 0.02 0.00 0.01 0.18 0.00 0.00 -0.09 -0.01 0.01 -0.00 0.00 0.01 0.10 0.01 0.03 -0.04 -0.06 0.02 -0.03 0.02 0.26 -0.16 -0.07 0.06 0.05 -0.00 -0.34 0.12 -0.07 -0.03 -0.04 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.13 -0.00 -0.02 -0.04 0.38 0.08 -0.15 -0.43 0.22 -0.01 0.38 0.09 -0.04 -0.01 0.07 0.01 -0.02 0.02 -0.02 0.02 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.01 0.07 -0.01 -0.01 0.05 -0.01 0.00 -0.03 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.07 -0.03 -0.01 0.11 0.00 0.02 -0.15 -0.04 -0.02 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.08 0.03 0.01 0.07 0.02 0.01 -0.01 0.07 -0.01 -0.03 0.01 -0.01 0.02 -0.01 -0.01 -0.00 0.02 0.00 0.01 -0.01 -0.03 0.02 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.00 -0.02 0.01 -0.01 0.01 0.31 -0.08 -0.07 -0.38 -0.20 -0.03 0.68 -0.33 0.16 0.02 0.03 -0.02 0.00 -0.11 0.05 0.03 -0.12 0.00 -0.07 -0.01 -0.01 -0.02 0.03 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.00 -0.02 0.01 0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 0.02 0.02 -0.01 0.03 0.08 -0.03 -0.01 0.03 -0.01 0.00 -0.02 -0.01 -0.00 0.00 -0.05 -0.01 -0.01 -0.02 0.02 -0.03 0.00 -0.01 -0.12 0.09 -0.04 -0.09 -0.14 0.02 -0.04 -0.02 -0.01 -0.00 0.00 -0.00 -0.03 -0.07 0.01 -0.07 0.02 0.01 0.07 -0.02 0.02 0.11 0.04 0.01 0.04 0.05 -0.00 -0.02 0.11 0.01 -0.00 0.02 0.00 0.02 -0.00 -0.05 0.01 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.00 -0.02 -0.02 0.02 -0.03 0.46 -0.16 -0.09 0.51 0.22 0.03 -0.28 0.19 -0.09 0.05 0.06 -0.04 0.02 0.09 -0.03 0.03 0.06 -0.01 -0.06 -0.01 -0.01 0.05 -0.39 -0.08 0.02 0.06 -0.04 -0.00 -0.09 -0.02 -0.02 0.01 0.04 0.00 0.04 -0.02 0.04 -0.06 0.03 0.00 -0.01 0.04 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 -0.01 0.03 0.02 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.06 0.09 -0.11 -0.01 0.00 -0.00 -0.01 0.03 -0.01 0.01 -0.05 0.01 -0.04 -0.01 -0.01 0.03 -0.03 0.00 -0.03 -0.02 -0.00 -0.06 0.02 0.00 0.03 -0.01 0.01 0.03 0.04 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 0.02 0.01 0.00 -0.13 0.01 0.26 -0.02 0.02 -0.00 0.03 -0.08 -0.07 0.06 0.10 -0.11 -0.00 -0.00 0.00 0.03 -0.12 -0.08 -0.06 -0.01 0.11 -0.00 0.00 -0.00 0.20 -0.08 -0.04 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.03 0.03 -0.02 0.01 0.00 0.01 0.03 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.04 -0.01 -0.16 -0.45 0.30 -0.01 0.61 0.12 0.06 -0.07 -0.14 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 0.05 0.02 0.01 0.21 0.11 0.00 -0.08 0.01 -0.01 0.00 -0.02 -0.00 -0.03 -0.11 0.04 0.01 -0.00 0.00 -0.06 -0.05 0.00 -0.05 0.08 -0.02 0.03 -0.02 0.01 -0.19 0.17 -0.01 0.05 0.01 0.01 0.10 -0.02 0.00 -0.01 0.04 -0.01 -0.03 -0.06 0.01 0.01 -0.02 0.00 -0.01 0.05 0.01 -0.14 -0.11 -0.02 -0.07 -0.20 0.05 0.15 -0.06 0.01 0.01 0.01 -0.01 -0.01 0.03 0.02 0.00 0.01 -0.00 0.04 0.11 -0.06 0.01 -0.02 -0.03 -0.01 0.01 -0.01 -0.11 0.08 0.03 0.15 0.06 0.01 0.06 -0.00 0.01 -0.07 -0.07 0.02 -0.04 0.00 -0.05 -0.07 0.03 0.02 0.09 0.00 0.01 0.02 -0.17 -0.03 -0.00 0.07 -0.00 0.00 0.75 0.11 0.01 -0.01 -0.02 0.01 0.01 -0.01 0.02 -0.04 0.02 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.01 0.01 -0.01 0.02 0.09 -0.02 -0.01 -0.01 -0.04 0.00 -0.00 -0.04 0.00 0.00 -0.04 -0.01 0.01 0.03 -0.02 0.04 -0.00 0.01 -0.06 -0.18 0.00 -0.04 0.21 -0.04 0.14 -0.07 0.04 0.03 -0.07 0.00 0.11 0.06 0.01 -0.14 0.04 0.01 -0.08 0.09 -0.03 -0.14 -0.16 0.01 0.01 -0.04 0.01 -0.03 0.17 0.01 0.04 0.06 0.01 0.01 0.05 0.00 -0.02 0.05 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.02 0.01 0.02 -0.00 -0.01 -0.04 0.01 -0.01 -0.00 0.01 -0.03 0.02 -0.05 0.36 -0.11 -0.06 0.02 0.03 -0.01 0.08 -0.00 0.01 -0.19 -0.20 -0.00 -0.10 -0.08 -0.10 -0.15 -0.06 0.08 -0.08 0.02 -0.01 0.08 -0.58 -0.11 -0.03 -0.09 0.05 -0.00 -0.14 -0.02 -0.01 -0.00 0.02 0.02 0.05 -0.04 0.06 -0.12 0.06 0.02 -0.03 0.09 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.02 -0.02 0.09 -0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.02 -0.00 0.01 0.02 0.01 0.00 0.01 -0.00 -0.05 -0.00 -0.01 -0.09 -0.15 0.01 -0.21 -0.05 -0.02 -0.04 0.25 -0.05 -0.00 -0.02 0.00 0.11 0.06 0.01 -0.07 0.03 0.01 -0.09 0.10 -0.04 0.19 -0.17 0.06 0.05 0.03 0.00 0.04 -0.20 -0.01 0.01 0.03 0.00 -0.00 0.01 -0.00 0.01 0.02 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.03 -0.01 0.05 0.20 -0.04 -0.04 0.16 0.07 0.01 0.28 -0.10 0.09 0.02 -0.01 -0.03 -0.04 0.16 -0.11 -0.06 0.14 0.02 -0.02 0.02 -0.00 -0.07 0.60 0.12 -0.01 -0.03 0.02 -0.00 -0.02 -0.00 -0.01 -0.00 0.01 -0.04 -0.02 0.04 -0.08 0.16 -0.07 -0.03 0.07 -0.11 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.03 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.02 -0.00 0.02 -0.28 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.03 0.01 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.15 -0.25 -0.02 -0.01 -0.01 0.00 0.08 -0.01 -0.03 0.02 -0.01 0.01 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.18 0.12 -0.02 0.01 0.01 -0.01 0.25 0.37 0.02 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.17 0.05 0.03 0.03 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.02 0.02 0.01 0.02 0.02 0.02 -0.02 0.52 0.49 0.04 -0.00 0.03 0.00 -0.02 -0.07 0.03 -0.00 -0.14 -0.02 -0.01 -0.00 0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.32 0.02 -0.09 0.24 -0.01 -0.00 0.00 -0.00 0.04 0.11 -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 0.07 -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 -0.26 0.07 -0.02 -0.01 0.13 -0.02 0.35 -0.21 0.03 -0.01 0.06 0.05 0.04 0.02 -0.08 -0.00 -0.00 0.00 -0.02 -0.08 0.05 -0.02 -0.03 0.03 0.00 -0.00 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.23 0.33 0.02 -0.00 -0.00 -0.00 -0.12 -0.37 0.20 -0.02 -0.40 -0.04 -0.05 -0.03 0.09 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.02 0.03 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.03 0.00 -0.09 -0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.03 -0.01 0.33 0.23 0.00 0.26 0.52 0.27 0.38 0.35 -0.35 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.00 -0.02 0.03 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.03 0.02 0.00 0.01 -0.00 -0.03 0.03 -0.02 -0.16 -0.07 -0.01 0.19 -0.02 0.04 0.04 -0.04 0.00 0.13 -0.06 0.03 0.00 -0.01 -0.01 -0.15 -0.06 -0.01 0.00 0.23 -0.05 0.03 -0.00 0.01 -0.01 0.01 0.03 -0.03 0.01 -0.00 0.00 0.02 0.01 0.03 -0.03 0.00 0.01 -0.03 -0.03 -0.01 -0.01 0.02 -0.00 -0.03 0.01 0.01 0.01 -0.02 -0.00 0.02 0.01 -0.01 0.02 -0.01 0.18 -0.09 -0.02 -0.39 -0.38 0.01 0.31 -0.36 0.12 0.17 0.08 -0.07 -0.05 0.25 -0.12 -0.04 0.15 -0.01 0.05 0.05 0.01 0.00 -0.07 -0.01 0.04 0.11 -0.07 0.01 0.09 0.01 0.03 0.00 -0.06 0.04 -0.11 -0.03 0.05 -0.08 0.08 0.01 -0.07 0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.06 0.09 -0.01 -0.04 0.06 -0.00 0.00 -0.01 -0.00 -0.05 -0.11 0.08 0.01 -0.00 0.00 -0.02 -0.02 -0.00 0.07 -0.01 0.01 -0.02 0.03 -0.01 0.16 -0.16 0.01 -0.03 0.04 -0.01 -0.05 0.01 -0.01 0.03 0.02 0.00 -0.02 -0.08 0.01 -0.02 0.02 -0.01 0.00 -0.01 -0.00 -0.11 0.06 -0.01 -0.00 0.11 0.03 0.11 -0.11 0.01 0.05 -0.10 -0.12 -0.04 -0.06 0.07 0.00 0.01 -0.00 0.04 0.03 -0.07 -0.02 0.07 0.05 0.00 -0.00 0.00 0.15 -0.05 -0.03 0.00 0.07 -0.01 -0.15 0.13 -0.05 -0.11 -0.06 -0.00 0.08 -0.10 0.12 0.11 -0.12 -0.02 0.14 0.19 0.02 -0.00 0.04 0.01 0.18 0.45 -0.31 0.02 0.39 0.03 0.14 0.01 -0.27 -0.01 0.02 0.01 -0.00 0.02 -0.02 -0.01 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.11 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.03 -0.03 0.01 0.03 0.01 -0.01 -0.03 0.03 -0.04 -0.03 0.03 0.01 0.00 0.00 0.00 0.03 -0.20 -0.03 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.13 0.57 0.10 -0.36 0.38 -0.29 0.02 0.45 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.03 0.01 -0.02 0.00 -0.00 0.14 0.01 0.02 -0.06 0.10 -0.02 -0.12 -0.09 -0.00 -0.00 -0.02 -0.00 -0.02 -0.05 0.00 -0.03 0.00 -0.00 0.02 0.03 -0.00 0.06 0.01 0.01 0.03 -0.07 0.03 0.01 0.01 -0.02 0.01 0.02 0.00 -0.01 0.05 0.02 0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.01 -0.03 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.02 -0.01 0.02 0.03 -0.01 0.01 -0.01 -0.17 0.03 0.04 0.26 0.10 0.02 0.20 -0.07 0.04 0.35 0.14 -0.13 -0.33 0.25 -0.42 -0.37 0.17 0.14 -0.02 0.01 -0.00 0.01 -0.03 -0.01 0.05 0.10 -0.09 0.01 0.02 -0.02 0.06 -0.01 -0.12 0.06 -0.07 -0.01 0.05 -0.06 0.03 0.01 -0.09 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 0.08 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.03 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.06 0.04 -0.12 0.01 -0.01 0.00 -0.03 -0.11 0.04 -0.00 0.11 0.02 -0.00 0.00 -0.00 -0.02 -0.15 0.01 0.06 0.01 -0.13 -0.00 0.00 -0.00 -0.03 0.00 0.01 0.03 0.01 0.00 0.02 -0.01 0.00 0.05 0.02 -0.02 -0.04 0.03 -0.05 -0.05 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.10 -0.09 0.20 -0.06 0.64 0.25 -0.24 0.17 0.52 0.01 -0.02 -0.00 -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 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.04 -0.01 0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.02 -0.09 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.31 -0.40 -0.10 -0.38 -0.09 0.57 0.06 0.49 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.03 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 0.02 0.00 0.01 -0.03 0.02 -0.03 -0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.02 0.02 -0.00 0.02 -0.01 -0.05 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.03 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.08 0.02 0.01 0.07 0.02 0.01 0.07 -0.05 0.02 -0.20 0.11 0.64 0.18 -0.41 0.23 -0.11 0.46 -0.12 -0.02 -0.01 -0.00 0.00 -0.02 -0.00 0.02 0.04 -0.03 0.00 0.05 0.01 0.01 0.00 -0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.02 0.00 -0.00 0.01 -0.05 0.01 0.00 -0.08 0.29 -0.01 -0.01 0.07 0.00 -0.00 0.01 0.00 0.05 0.08 -0.08 -0.01 -0.00 -0.00 0.08 -0.00 0.01 -0.03 0.03 -0.02 -0.05 -0.04 0.00 0.16 -0.19 0.01 -0.01 -0.01 0.00 -0.05 -0.01 -0.03 -0.00 0.03 -0.00 0.03 -0.02 0.01 0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.07 0.05 -0.01 -0.02 -0.29 0.02 0.07 -0.17 0.00 -0.04 0.08 0.10 0.01 0.05 -0.02 -0.00 0.00 -0.00 -0.03 0.06 0.07 0.03 -0.08 -0.08 -0.00 0.00 -0.00 0.16 -0.09 -0.01 0.09 0.05 0.01 0.10 -0.04 0.02 0.00 0.09 0.27 -0.01 -0.12 -0.01 -0.16 0.27 -0.02 0.03 0.10 0.01 0.01 -0.02 -0.01 -0.13 -0.27 0.22 -0.01 -0.41 -0.06 -0.10 -0.03 0.22 0.03 -0.02 -0.01 -0.00 -0.01 0.02 0.01 -0.01 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 -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 -0.03 -0.01 -0.04 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.04 -0.04 -0.04 0.03 0.01 0.04 0.06 -0.06 -0.01 0.00 -0.00 0.00 0.02 -0.13 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.62 -0.09 -0.02 -0.27 0.16 -0.01 0.20 0.00 0.66 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.01 -0.05 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.10 0.01 0.01 -0.09 0.06 -0.02 -0.04 -0.07 0.01 -0.00 0.01 -0.00 -0.01 -0.04 0.01 0.02 -0.02 -0.02 -0.04 0.04 -0.01 0.07 0.01 0.01 -0.00 0.04 -0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.06 -0.02 0.19 0.07 0.02 0.23 -0.12 0.06 -0.38 -0.35 -0.17 0.29 0.06 0.31 0.46 -0.32 -0.10 -0.01 -0.01 0.00 0.01 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.09 0.00 -0.00 0.06 -0.05 0.02 -0.03 -0.02 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.14 0.05 0.02 -0.03 -0.03 -0.00 0.00 -0.06 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.03 -0.02 0.01 -0.05 0.01 -0.03 -0.04 0.01 0.13 0.15 0.02 0.03 0.06 -0.01 0.05 -0.05 -0.02 -0.01 0.05 -0.01 -0.01 -0.09 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.09 -0.14 -0.01 0.01 0.01 -0.00 -0.01 0.10 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.75 -0.29 -0.07 -0.10 -0.01 -0.01 0.06 0.01 0.00 0.11 0.14 0.13 -0.07 -0.05 -0.08 -0.17 0.19 0.01 0.25 -0.01 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 0.03 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.08 -0.05 -0.00 0.00 -0.00 0.13 -0.06 -0.03 -0.05 0.02 -0.00 -0.02 -0.07 0.00 -0.00 0.02 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.05 0.02 -0.01 0.08 -0.01 0.03 0.05 -0.01 0.27 0.15 0.03 -0.07 -0.08 0.00 -0.16 0.12 0.08 -0.00 -0.04 0.01 0.04 0.10 -0.01 -0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.16 -0.17 -0.01 0.01 -0.02 0.01 0.01 0.10 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 -0.01 -0.03 -0.00 -0.00 -0.00 -0.61 0.23 0.04 0.18 0.05 0.02 -0.02 -0.04 0.01 -0.08 -0.10 -0.07 0.05 0.03 0.05 0.10 -0.11 -0.01 0.40 0.06 0.02 0.02 -0.12 -0.02 -0.01 -0.00 0.03 -0.00 -0.03 0.01 -0.03 0.01 0.06 -0.02 0.02 -0.00 0.05 -0.04 -0.00 -0.01 -0.04 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.20 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.03 -0.01 -0.00 -0.01 0.00 -0.01 0.16 0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.04 -0.01 -0.00 0.04 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.00 0.01 0.02 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 -0.15 0.80 0.12 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.16 -0.12 0.02 -0.27 0.26 -0.04 0.04 0.22 0.12 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.07 -0.21 0.12 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 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 0.07 0.09 -0.13 -0.00 0.01 -0.00 -0.04 -0.22 0.06 0.13 0.32 -0.24 -0.00 0.00 -0.00 0.03 0.27 -0.02 -0.09 -0.14 0.17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.18 -0.44 0.33 0.06 -0.33 -0.18 0.02 -0.23 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.06 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.06 0.12 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.04 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.00 0.12 -0.17 -0.27 0.00 -0.01 -0.00 -0.07 0.24 0.18 0.06 -0.09 -0.15 -0.00 -0.00 0.00 0.07 -0.25 -0.18 -0.15 0.14 0.33 0.00 -0.00 -0.00 0.03 -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 -0.01 0.00 0.00 0.04 0.01 -0.00 0.00 -0.01 -0.00 0.05 -0.14 -0.14 0.04 0.44 -0.01 0.21 -0.02 -0.44 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 -0.00 0.00 0.09 -0.08 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.30 -0.04 0.05 -0.18 0.04 0.05 -0.21 0.05 0.02 -0.01 -0.00 0.03 0.11 -0.02 -0.05 0.06 0.04 -0.18 0.18 -0.06 0.06 -0.21 0.05 -0.00 0.03 -0.00 -0.01 0.07 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.62 0.20 0.05 -0.13 0.03 -0.02 0.39 -0.15 0.09 0.05 0.05 -0.01 -0.01 -0.04 0.01 0.01 -0.05 0.01 0.03 0.01 -0.01 -0.03 0.11 0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.02 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.02 0.04 -0.00 0.07 0.06 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 0.00 0.08 0.08 0.00 -0.24 -0.05 -0.03 -0.19 -0.04 -0.02 0.04 0.02 0.01 0.30 0.13 0.02 -0.08 -0.03 -0.02 0.23 -0.08 0.05 -0.20 -0.03 -0.02 0.02 0.02 -0.00 -0.05 -0.00 -0.10 -0.01 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.34 0.11 0.06 -0.43 -0.29 -0.01 -0.31 0.24 -0.09 -0.12 -0.10 -0.01 0.10 0.05 0.08 0.13 -0.01 -0.04 0.04 0.00 -0.00 0.01 0.11 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.04 -0.01 0.03 -0.03 0.03 -0.00 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.04 0.02 -0.20 0.00 -0.30 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.08 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.07 0.03 0.01 -0.07 -0.01 -0.01 -0.12 -0.02 -0.04 0.02 0.01 0.00 0.07 0.03 0.00 -0.04 -0.06 -0.04 0.06 0.01 0.01 -0.03 -0.03 0.00 0.01 0.01 -0.00 0.35 0.04 0.52 -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 0.01 -0.03 0.02 -0.15 0.05 0.03 -0.08 -0.05 -0.00 -0.04 0.07 -0.03 -0.04 -0.04 -0.01 0.02 0.01 0.02 0.03 -0.02 -0.00 0.02 -0.00 0.00 -0.05 -0.45 -0.11 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.14 0.06 -0.17 0.18 -0.12 0.01 0.22 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.29 -0.20 -0.01 -0.00 -0.02 -0.07 -0.05 -0.03 0.01 0.02 0.00 0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.08 0.01 0.01 -0.07 -0.00 -0.01 -0.06 -0.02 -0.01 -0.08 -0.09 -0.02 0.06 0.03 0.00 0.18 0.49 0.33 0.04 -0.01 0.01 -0.04 -0.01 -0.00 0.01 0.00 -0.00 0.03 0.02 0.05 0.01 0.04 -0.00 0.00 0.01 -0.00 0.01 -0.03 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 0.57 -0.26 -0.14 -0.08 -0.06 -0.00 -0.06 0.05 -0.02 -0.03 -0.02 0.03 0.03 0.01 0.03 0.02 0.05 -0.03 -0.06 0.03 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.02 -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 -0.58 0.00 -0.09 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.11 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 0.79 -0.00 0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.22 0.26 -0.11 0.37 -0.06 -0.35 0.32 0.21 0.68 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.03 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 -0.02 -0.06 0.44 -0.24 -0.31 -0.20 0.74 -0.02 -0.24 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 -0.12 0.14 -0.04 0.59 -0.09 -0.51 -0.25 -0.16 -0.50 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.60 -0.26 -0.37 -0.24 -0.58 0.02 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 0.07 -0.06 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.55 0.68 -0.29 -0.25 0.03 0.24 -0.06 -0.06 -0.15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.04 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.10 0.65 0.39 0.53 0.33 0.03 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.04 0.02 -0.07 -0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.07 -0.07 -0.40 -0.25 0.77 0.06 0.39 -0.07 -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 0.04 -0.07 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.47 0.85 -0.24 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 0.03 -0.00 0.00 -0.00 -0.02 -0.01 0.03 -0.01 -0.06 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 0.16 -0.39 -0.42 0.17 0.10 -0.32 0.11 0.69 -0.11 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.07 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 0.00 -0.01 0.00 0.53 0.84 -0.11 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.22 0.51 0.57 0.07 0.04 -0.14 0.09 0.56 -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 0.04 -0.08 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.41 0.91 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.06 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.36 0.78 0.51 0.00 -0.00 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 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 -0.07 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.42 -0.10 0.90 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 35 17 8 8 7 7 7 7 7 7 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 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 43 35 17 8 8 7 7 7 7 7 7 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 1 78.91834 34.96885 15.99491 15.99491 14.00307 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 472.00501 0.99927 -0.03824 -5.9E-4 0.03822 0.99917 -0.0139 0.00112 0.01387 0.9999 asymmetric 1 0.00872 0.00395 0.00296 0.18179 0.08224 0.06175 810282.0 29.80 38.57 45.02 73.03 74.58 82.77 98.50 119.21 136.02 155.00 165.27 175.43 199.92 215.59 221.95 238.98 251.34 280.78 312.19 322.85 349.06 369.75 393.27 412.07 418.97 467.32 470.97 496.67 522.14 581.80 587.88 603.64 653.07 678.78 685.89 713.83 741.02 760.74 776.84 801.96 813.30 827.44 861.69 894.16 931.82 944.65 966.66 983.85 1058.11 1093.37 1104.44 1112.34 1118.50 1133.48 1169.50 1172.95 1192.55 1285.35 1316.12 1321.94 1350.46 1387.21 1405.64 1408.27 1452.29 1482.82 1491.69 1530.68 1533.42 1550.60 1576.77 1630.76 1647.55 1660.01 1672.52 1693.02 1706.72 1781.99 1795.47 1806.14 1848.25 1856.27 1864.42 1886.45 1908.72 1931.97 1966.41 1980.43 2038.93 2065.00 2073.52 2088.28 2108.64 2112.97 2123.64 2128.92 2141.66 2148.09 2165.12 2205.51 2230.49 2249.22 2305.27 2319.95 2332.44 2350.16 2397.32 2442.08 3341.78 4345.64 4374.73 4422.41 4473.88 4490.54 4514.48 4579.73 4596.79 4602.76 4605.85 4620.07 4704.76 5179.04 5197.71 0.308620 0.335062 0.336006 0.249352 -4245.873394 -4245.846952 -4245.846007 -4245.932662 210.255 97.476 182.380 0.000 0.000 0.000 0.889 2.981 44.344 0.889 2.981 37.097 208.477 91.514 100.940 1 0.593 1.986 6.565 2 0.593 1.984 6.053 3 0.594 1.983 5.746 4 0.595 1.977 4.788 5 0.596 1.977 4.746 6 0.596 1.974 4.540 7 0.598 1.969 4.197 8 0.600 1.961 3.822 9 0.603 1.953 3.564 10 0.606 1.943 3.309 11 0.608 1.937 3.185 12 0.609 1.931 3.070 13 0.615 1.914 2.818 14 0.618 1.903 2.674 15 0.620 1.898 2.619 16 0.624 1.884 2.479 17 0.627 1.874 2.384 18 0.636 1.847 2.178 19 0.646 1.815 1.984 20 0.649 1.804 1.923 21 0.659 1.775 1.784 22 0.667 1.751 1.682 23 0.676 1.723 1.575 24 0.684 1.699 1.495 25 0.687 1.690 1.467 26 0.709 1.626 1.286 27 0.711 1.621 1.273 28 0.724 1.585 1.188 29 0.737 1.549 1.110 30 0.770 1.461 0.947 31 0.773 1.452 0.932 32 0.782 1.428 0.893 33 0.812 1.352 0.784 34 0.829 1.313 0.733 35 0.833 1.302 0.719 36 0.852 1.259 0.668 37 0.870 1.217 0.622 38 0.884 1.186 0.590 39 0.895 1.162 0.565 40 0.913 1.124 0.529 41 0.921 1.106 0.513 42 0.931 1.085 0.495 43 0.957 1.034 0.452 0.182636e+28 27.261586 62.772122 0.158627e+12 11.200377 25.789820 0.100000e+01 0.000000 0.000000 0.403064e+09 8.605374 19.814605 0.285651e+08 7.455836 17.167697 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3420 1.3572 1.7278 2.2236 -259.1317 -127.2907 -198.2587 -0.5085 -1.2790 2.8824 -64.2380 67.6030 -3.3650 -0.5085 -1.2790 2.8824 -697.2951 55.9685 8.4894 -28.0175 78.4887 -37.6890 -70.1656 -22.1061 -5.2681 11.9484 -19407.6450 -4755.6910 -1101.2415 1301.9372 -524.0496 183.9343 -5.7620 18.5418 42.5950 -2924.4386 -2502.7395 -1115.2117 108.3331 27.5437 140.0347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4246.1820136 1.728E-9 6.086E-6 0.3086201 0.335062 -4245.8469516 -4245.8460074 -4245.932662 -26.2466186,41.4282386,-15.18162,-12.6240167,-19.4856168,-23.5680391 C01 [X(C19H14Br1Cl1N6O2)] -0.3212693 -0.3774648 0.7208467 -0.2281751 -0.3092784 -0.1040736 -0.2730357 -0.4823463 -0.1251264 -0.1154022 -0.1703864 -0.0762491 -0.1496166 0.188816 0.2836221 0.1786557 -0.3445625 -0.37971 0.2320616 -0.3907571 -0.6296473 -0.8456821 -0.4478355 0.1503504 -0.1690556 -1.2504119 0.6158591 -0.3520881 0.2848497 -1.2615156 -1.777349 -0.1492717 0.3243417 0.151021 -0.8690028 0.1212677 0.1702808 0.2338951 -0.7677108 -1.2621241 -0.0841667 -0.9357204 0.0145572 -0.6114538 0.2162857 -1.1529129 0.1371156 -1.8389781 0.1015721 -0.186926 0.1811923 -0.1026499 -1.2297305 0.0937964 0.2955386 0.3515803 0.0667111 -0.6356996 0.2239408 -0.4286236 -0.0786657 -0.2817678 -0.0904018 -0.3660014 0.2744759 -0.5647422 -0.7718376 -0.3177942 0.1197572 -0.3029837 -1.3514216 0.512841 -0.0071988 0.2738737 -0.6489951 -0.3856863 0.023304 0.086877 -0.0045192 -0.6646182 0.1415936 0.0896537 -0.014697 -0.6355846 -0.9266475 -0.116852 -0.3564255 -0.1512324 -0.4437488 -0.10645 -0.3274354 -0.0783855 -0.654944 1.0250916 0.2028931 0.8295444 0.1987498 0.2610456 0.2985341 0.6804091 0.1603063 0.6410953 -0.3535088 0.2244652 -0.246477 0.2566912 0.4460054 0.1512967 -0.2862362 0.1181339 -0.316002 -0.3325636 -0.0071563 -0.1553023 -0.0418511 -0.3010559 -0.0583738 -0.0234384 0.0598761 -0.0849165 -0.3540801 -0.520331 -0.1849156 -0.2425116 0.4781708 -0.277044 -0.2948686 -0.6660071 -0.0645659 0.1423844 -0.1497325 0.1918243 0.2751603 -0.0770023 0.2095352 0.1378718 -0.1003396 -0.0072886 1.5412953 0.7014373 0.6032125 0.086798 1.3990221 -1.0498926 1.2921658 -0.4222664 2.5843945 0.089681 0.0618674 0.1284425 -0.077941 -0.1324583 -0.0539594 0.0905312 0.0934442 -0.0184777 -0.3308926 -0.072598 -0.2750886 -0.2128329 0.1297167 -0.1673648 -0.2312994 -0.0662786 -0.15623 0.0576852 -0.1470071 -0.0171261 -0.0364728 -0.048493 -0.0413352 -0.0541296 -0.0665784 0.052785 2.0610653 0.2749572 -0.4876133 -0.005181 1.7704317 -0.6773718 -0.2616014 -0.7401495 0.9073706 -0.1963575 -0.2222758 0.0172254 -0.1624822 -0.5870255 -0.0186149 -0.1042409 -0.1057585 -0.2317109 0.2428198 0.0248986 0.01916 -0.1206942 1.5077386 -0.3394402 0.0225788 -0.5998359 0.3460928 0.5463967 0.7260904 0.3083947 0.674594 0.9842726 0.3572312 0.3904579 0.3605948 0.2074402 0.1773181 -0.226807 -0.4133856 -0.2051353 0.0405256 0.6516105 -0.3766065 0.8252694 0.7919183 -0.0799507 0.0025313 -0.0093755 0.0296949 0.0943063 -0.1624427 -0.0295068 -0.0397947 0.0277522 1.0110038 0.2190149 0.5752636 0.2618154 0.1398587 0.1786719 0.5307893 0.1494108 0.5700623 0.0450257 -0.1001673 -0.0855317 0.005876 0.1297611 -0.043062 -0.1395437 0.2347336 0.4003182 -0.12463 0.0597365 0.0119423 -0.0201701 0.039817 0.0218308 0.0565223 -0.2013559 -0.2281756 0.3155511 -0.192251 0.1376404 -0.0747476 0.5468558 -0.1810661 0.1477666 -0.0154837 0.2962237 0.2215773 -0.0372571 -0.1445846 0.0337151 0.3396183 0.0598272 -0.0359428 -0.0154176 0.2991526 0.0730449 0.0522343 -0.0734795 0.0594609 0.0426235 0.0365966 -0.0431659 0.043483 0.1444852 0.1267514 -0.0197995 -0.0296306 -0.0293247 0.0190691 -0.0232213 -0.030098 -0.0187979 0.1540553 -0.0198513 0.1174033 -0.0791187 0.0376572 -0.0195053 0.0209656 -0.0773519 0.0555382 0.0698549 0.1249904 -0.0159926 -0.0004897 -0.0424769 -0.0162392 -0.0248674 -0.0194438 -0.0586475 -0.0912758 -0.0723856 -0.0595272 0.0689424 -0.0313369 -0.0289385 -0.0138904 0.0927633 0.0041768 0.093311 0.1568313 -0.0067313 -0.0425428 0.0342657 0.1047673 0.0522078 -0.0424475 0.0366443 0.1702833 0.2833864 0.14653 -0.0283024 0.0838749 0.2443924 0.0393093 0.0585975 0.0918949 0.293415 0.1599283 -0.0145149 0.0437603 -0.000558 0.1167565 0.0277288 0.0344275 0.0405274 0.0406907 0.1322542 0.0338521 0.0443519 0.0234942 0.0249741 -0.0421195 0.0507013 -0.0933655 0.014752 0.1683188 0.0189167 0.0171539 0.0262097 -0.0387141 0.0024377 0.0203156 0.0015655 0.1178324 0.0065109 0.1162246 0.0504893 0.0357597 0.0376431 0.033672 0.0885242 -0.0398555 -0.0058408 -0.0135151 -0.1086093 0.0038116 -0.0575602 -0.0806384 0.0700946 -0.0149375 0.0543853 0.092824 0.0500691 0.093769 -0.099493 -0.0246322 -0.0382373 -0.0374392 -0.096059 0.0183835 -0.0999703 398.0281347|26.7518349|472.0754039|94.0878372|2.9452253|379.5269245 0.000006882 -0.000002597 0.000000043 -0.000002445 -0.000000570 -0.000001683 0.000002869 0.000008591 -0.000006718 -0.000001512 -0.000003326 0.000000442 -0.000012524 -0.000006774 -0.000012332 0.000008105 0.000008743 -0.000015683 -0.000003095 -0.000015765 0.000000483 -0.000003579 0.000002708 0.000008089 -0.000001876 0.000005408 0.000009804 0.000001254 0.000007423 -0.000001830 0.000017240 0.000000173 0.000004240 -0.000000572 0.000003081 -0.000009096 0.000000143 0.000001723 0.000002037 -0.000010682 -0.000000198 0.000010156 0.000006541 0.000006480 -0.000000042 0.000012541 -0.000010312 0.000013354 -0.000000983 0.000005037 -0.000002775 -0.000001386 0.000001429 -0.000003474 0.000006813 0.000000414 -0.000005962 -0.000001748 0.000001153 0.000000987 0.000011436 -0.000003334 0.000002331 -0.000001383 -0.000014842 -0.000000849 -0.000002283 0.000007078 -0.000005452 -0.000010807 0.000001701 0.000010432 -0.000006894 -0.000001051 0.000003321 0.000006908 0.000001846 -0.000006142 -0.000005150 -0.000012927 0.000006537 -0.000005683 0.000000170 0.000000913 -0.000006192 0.000001276 -0.000000614 0.000002337 -0.000000210 0.000001006 0.000006375 0.000004244 -0.000004286 0.000001158 0.000002043 -0.000001952 0.000009396 0.000002371 -0.000006108 0.000006604 0.000001751 -0.000002811 0.000008141 0.000003259 -0.000002452 0.000007663 -0.000000733 -0.000000576 -0.000004442 0.000001667 -0.000004708 -0.000007514 0.000000317 0.000003286 -0.000005931 -0.000005550 0.000004086 -0.000007825 -0.000002646 0.000004203 -0.000006570 -0.000002213 0.000003180 -0.000007517 0.000002559 0.000003834 -0.000003814 0.000000399 0.000002784 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1295,3.7721,1.9358;.6546,-.7651,4.1248;-1.0893,-.7056,.4522;-.1542,-2.0997,-2.1945;-.857,.7107,-1.3303;1.4906,.2374,1.3737;2.412,1.0616,1.9226;-1.9238,-3.1813,-1.2621;2.009,-1.8808,.5369;-6.3468,-.9857,-4.9285;-1.9872,.3188,-2.0856;-2.8007,1.3419,-2.6132;-2.2902,-1.0363,-2.312;.6497,.8974,.5232;-3.9215,.9857,-3.357;-.5054,.2124,-.1136;-3.4293,-1.3687,-3.0402;-4.2442,-.3604,-3.5638;-2.4775,2.7918,-2.3657;-1.3515,-2.1419,-1.8978;1.0311,2.2269,.5372;1.5925,-1.1739,1.5769;2.1218,2.2536,1.4266;1.261,-1.742,2.8071;1.3927,-3.1182,2.9575;-5.4052,-.7059,-4.3188;2.116,-3.2052,.6746;1.8301,-3.8627,1.8681;-1.1422,-4.2897,-.7321;-.3156,1.4874,-1.6881;-4.5591,1.7595,-3.7672;-3.6662,-2.4079,-3.2301;-3.2552,3.4362,-2.7771;-2.389,2.9968,-1.2946;-1.5272,3.0748,-2.8329;.5706,3.0527,.0206;-2.8662,-3.0618,-.9177;1.1451,-3.5908,3.8996;2.4433,-3.7542,-.2012;1.9385,-4.9378,1.9421;-.3999,-4.6045,-1.4659;-1.8131,-5.1234,-.5238;-.6262,-4.0034,.1885; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H14BrClN6O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1295,3.7721,1.9358;.6546,-.7651,4.1248;-1.0893,-.7056,.4522;-.1542,-2.0997,-2.1945;-.857,.7107,-1.3303;1.4906,.2374,1.3737;2.412,1.0616,1.9226;-1.9238,-3.1813,-1.2621;2.009,-1.8808,.5369;-6.3468,-.9857,-4.9285;-1.9872,.3188,-2.0856;-2.8007,1.3419,-2.6132;-2.2902,-1.0363,-2.312;.6497,.8974,.5232;-3.9215,.9857,-3.357;-.5054,.2124,-.1136;-3.4293,-1.3687,-3.0402;-4.2442,-.3604,-3.5638;-2.4775,2.7918,-2.3657;-1.3515,-2.1419,-1.8978;1.0311,2.2269,.5372;1.5925,-1.1739,1.5769;2.1218,2.2536,1.4266;1.261,-1.742,2.8071;1.3927,-3.1182,2.9575;-5.4052,-.7059,-4.3188;2.116,-3.2052,.6746;1.8301,-3.8627,1.8681;-1.1422,-4.2897,-.7321;-.3156,1.4874,-1.6881;-4.5591,1.7595,-3.7672;-3.6662,-2.4079,-3.2301;-3.2552,3.4362,-2.7771;-2.389,2.9968,-1.2946;-1.5272,3.0748,-2.8329;.5706,3.0527,.0206;-2.8662,-3.0618,-.9177;1.1451,-3.5908,3.8996;2.4433,-3.7542,-.2012;1.9385,-4.9378,1.9421;-.3999,-4.6045,-1.4659;-1.8131,-5.1234,-.5238;-.6262,-4.0034,.1885; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyantraniliprole CONF81 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 79 35 16 16 14 14 14 14 14 14 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 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 2 2 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 1 24.5000000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 787 A 756 A 756 1231 787 119 119 3318.5821697568 43 43 43 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 -0.0541435567 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.612698 0.000000 6.328424 4.066049 0.000000 7.894311 6.509185 3.134186 0.000000 5.994323 5.849879 2.288487 3.023075 0.000000 3.936483 3.045043 2.897256 4.571619 3.612022 0.000000 2.803824 3.357826 4.188535 5.790485 4.624967 1.352612 0.000000 9.171244 6.442459 3.124786 2.273910 4.036092 5.503897 6.851519 0.000000 5.930247 3.994019 3.314767 3.491148 4.291423 2.335806 3.277290 4.516018 0.000000 12.631590 11.446908 7.528102 6.860303 6.779618 10.131079 11.306867 6.150267 10.024541 0.000000 7.367342 6.835442 2.880308 3.036625 1.414726 4.905962 5.997491 3.596227 5.261733 5.365645 0.000000 7.859219 7.859987 4.064223 4.361634 2.412962 5.960750 6.915475 4.801391 6.591099 4.832527 1.409538 0.000000 8.398660 7.083633 3.031886 2.388881 2.463682 5.431456 6.666546 2.416040 5.226095 4.827548 1.406942 2.450985 0.000000 4.050774 3.966827 2.366158 4.124913 2.395881 1.366080 2.256313 5.142550 3.093023 9.067415 3.754146 4.683968 4.518866 0.000000 9.246318 8.943316 5.039006 5.006311 3.684312 7.227003 8.245712 5.073717 7.651783 3.498361 2.408826 1.391464 2.800311 5.996556 0.000000 5.484910 4.501713 1.226295 3.130332 1.360967 2.489297 3.657623 3.853266 3.335667 7.664269 2.468973 3.576632 3.094747 1.486255 4.773580 0.000000 9.706032 8.269280 4.255900 3.460629 3.723518 6.802050 8.040929 2.951912 6.529437 3.496275 2.416346 2.815087 1.392307 5.871233 2.426022 4.428795 0.000000 10.084400 9.125616 5.118683 4.650593 4.196307 7.591046 8.742248 4.317311 7.630851 2.583498 2.782161 2.425922 2.417060 6.498879 1.399609 5.119622 1.398122 0.000000 7.134659 8.036680 4.700996 5.417883 2.833571 6.021112 6.729764 6.099312 7.098403 5.984057 2.536579 1.505934 3.833049 4.659769 2.515854 3.951526 4.320906 3.806937 0.000000 8.351714 6.495535 2.766635 1.234228 2.950225 4.943806 6.246714 1.346073 4.157979 5.956097 2.548460 3.840428 1.508286 4.370733 4.303000 3.072733 2.494076 3.783782 5.082120 0.000000 2.957506 4.686659 3.619827 5.252349 3.058036 2.206599 2.276810 6.420116 4.222576 9.727767 4.430616 5.038991 5.458731 1.383219 6.421342 2.615902 6.754425 7.165312 4.588744 5.540118 0.000000 5.191673 2.745626 2.945519 4.258148 4.243024 1.429463 2.405934 4.945093 1.324720 10.265877 5.334445 6.571622 5.497027 2.507894 7.707822 3.029934 6.824551 7.820187 6.916310 4.655924 3.600220 0.000000 1.892241 4.306391 4.474070 6.102786 4.342161 2.113338 1.323202 7.289295 4.230579 11.072422 5.741342 6.432935 6.653279 2.196028 7.810995 3.666198 7.993041 8.500782 5.985424 6.514279 1.407608 3.471331 0.000000 5.886907 1.748916 3.484797 5.210274 5.255471 2.454683 3.157156 5.364050 2.394207 10.876179 6.223892 7.442325 6.270099 3.543576 8.502636 3.933269 7.505351 8.532578 7.828810 5.396403 4.578004 1.394981 4.314115 0.000000 7.178894 2.728508 4.272872 5.474815 6.173068 3.711908 4.425081 5.367319 2.787489 11.253284 6.976378 8.277070 6.757598 4.754320 9.217096 4.911952 7.892113 9.050257 8.845507 5.661937 5.878724 2.393008 5.633073 1.390615 0.000000 11.489770 10.393260 6.433490 5.833346 5.623552 8.991465 10.158112 5.252684 8.940279 1.156136 4.209517 3.726403 3.720214 7.916888 2.447081 6.521900 2.445003 1.427363 4.961846 4.935157 8.579574 9.162202 9.920923 9.812795 10.245727 0.000000 7.162420 4.471490 4.070799 3.821993 5.309641 3.568142 4.455464 4.480095 1.335790 10.389391 6.072374 7.460537 5.747839 4.359446 8.382596 4.378650 6.922651 8.155279 8.142934 4.446470 5.541130 2.283575 5.510359 2.723857 2.396367 9.367409 0.000000 7.744883 4.008778 4.527158 4.852891 6.194053 4.143783 4.958940 4.935010 2.394127 11.015112 6.905726 8.283392 6.514456 5.085422 9.159098 5.097851 7.614031 8.869538 8.986828 5.221650 6.284414 2.715019 6.139167 2.388071 1.390144 10.029583 1.392319 0.000000 9.505641 6.264297 3.775080 2.812603 5.044092 5.644516 6.950975 1.456168 4.164468 7.457470 4.876930 6.164727 3.794495 5.629633 6.514895 4.588737 4.369287 5.751526 7.389092 2.452665 6.985768 4.745352 7.624183 4.979160 4.627220 6.624257 3.710868 3.972130 0.000000 5.497356 6.309084 3.160496 3.626294 1.012141 3.768187 4.545047 4.956261 4.658271 7.279611 2.077981 2.655744 3.264584 2.483823 4.004929 2.034850 4.436339 4.729366 2.614282 3.780098 2.704133 4.624202 4.028543 5.755144 6.761026 6.134810 5.789253 6.773068 5.913725 0.000000 9.782166 9.789836 5.993337 6.063823 4.554609 8.083615 9.025343 6.134461 8.655507 3.475740 3.393828 2.144328 3.883626 6.803102 1.083365 5.672328 3.404475 2.152804 2.713464 5.385586 7.070895 8.660633 8.476737 9.452880 10.219494 2.664305 9.430533 10.207274 7.581552 4.733342 0.000000 10.538499 8.686956 4.806004 3.674388 4.607186 7.401668 8.690873 2.739894 6.831951 3.477480 3.400545 3.897472 2.148835 6.605956 3.405512 5.154486 1.082617 2.153500 5.403357 2.683930 7.598602 7.230739 8.770117 7.821043 8.023910 2.665715 7.022501 7.636569 4.018916 5.364476 4.295673 0.000000 7.942873 8.976308 5.681046 6.371940 3.908085 7.069930 7.735770 6.918011 8.183237 5.808657 3.435689 2.149321 4.599047 5.708340 2.604858 5.004884 4.815248 4.001427 1.090554 5.959243 5.551530 7.981864 6.926907 8.854053 9.871637 4.914977 9.212605 10.035575 8.266580 3.691197 2.343501 5.876009 0.000000 6.441379 7.265354 4.295132 5.637204 2.752195 5.457587 6.094622 6.195606 6.818215 6.688031 2.821057 2.155628 4.160608 4.116450 3.262845 3.563113 4.815242 4.456623 1.094112 5.276945 3.955452 6.441437 5.320248 7.252823 8.353136 5.652719 7.914374 8.651966 7.413730 2.594607 3.514825 5.881104 1.772338 0.000000 6.701605 8.241015 5.027436 5.391507 2.880292 5.903654 6.494915 6.462463 6.958360 6.641452 2.892337 2.161778 4.213678 4.554419 3.220545 4.078242 4.837978 4.440430 1.096135 5.302793 4.315232 6.872398 5.668583 7.923743 8.967047 5.616176 8.063113 9.027749 7.667957 2.301826 3.434504 5.898568 1.766235 1.764941 0.000000 3.276226 5.605985 4.131149 5.655022 3.057451 3.256245 3.312459 6.835923 5.164822 9.415603 4.295646 4.607567 5.508639 2.214500 5.988275 3.040280 6.702005 6.905047 3.879911 5.861623 1.077421 4.618461 2.240918 5.588464 6.883431 8.286636 6.478992 7.267936 7.577002 2.480910 6.506477 7.637754 4.755101 3.239195 3.541671 0.000000 9.528561 6.564947 3.253602 3.148163 4.294055 5.925971 7.275251 1.010467 5.222864 5.701836 3.683101 4.719254 2.525557 5.487552 4.842063 4.115864 2.772869 4.024669 6.042508 2.025136 6.728815 5.446790 7.657001 5.714054 5.758366 4.854257 5.232446 5.518855 2.124744 5.272064 5.850676 2.532741 6.769996 6.089000 6.566513 7.076684 0.000000 7.874429 2.876846 5.020131 6.407053 7.061407 4.599455 5.211450 6.019085 3.870150 11.868077 7.805105 9.072927 7.543916 5.638297 9.963574 5.770144 8.603775 9.756160 9.649625 6.476294 6.720516 3.381842 6.420809 2.150601 1.082706 10.898239 3.390046 2.161110 5.212790 7.690549 10.951927 8.682220 10.645224 9.103106 9.843707 7.714498 6.291057 0.000000 7.853800 5.554138 4.711691 3.668490 5.665853 4.395558 5.263422 4.530487 2.059824 10.357495 6.306351 7.699849 5.852160 5.037808 8.540245 4.943258 6.945392 8.218726 8.470494 4.458516 6.189791 3.247098 6.232701 3.807359 3.389017 9.372586 1.084164 2.160910 3.663900 6.107122 9.599545 6.950705 9.529427 8.373907 8.326238 7.063285 5.402204 4.304478 0.000000 8.790916 4.881055 5.412854 5.435597 7.101313 5.225568 6.018132 5.316929 3.365165 11.466051 7.698424 9.090953 7.155433 6.142025 9.874568 6.059928 8.147130 9.460075 9.889622 5.778041 7.357353 3.797416 7.212164 3.379363 2.154056 10.537427 2.154048 1.083048 4.130626 7.716376 10.939343 8.035204 10.925634 9.600061 9.950553 8.331354 5.897750 2.505193 2.499820 0.000000 9.705407 6.863650 4.399523 2.620117 5.336483 5.922947 7.175884 2.095073 4.151178 7.774963 5.209834 6.514538 4.125577 5.943827 6.872202 5.004160 4.703829 6.098483 7.734997 2.675108 7.261442 4.999759 7.858671 5.404720 4.998914 6.956300 3.587395 4.079069 1.090208 6.096519 7.943227 4.313430 8.632737 7.859041 7.881042 7.860268 2.960267 5.674848 3.225876 4.146550 0.000000 10.469413 6.833347 4.581872 3.832220 5.966660 6.576714 7.879766 2.080667 5.123245 7.554857 5.664563 6.865911 4.486564 6.588768 7.056398 5.508968 4.800243 6.151226 8.153753 3.315140 7.952541 5.622267 8.585309 5.654993 5.139782 6.842427 4.533584 4.536897 1.090231 6.877571 8.089152 4.258160 8.967934 8.176966 8.521996 8.533880 2.348280 5.537746 4.482814 4.493304 1.775966 0.000000 8.810013 5.255640 3.340583 3.086384 4.958087 4.885681 6.155648 2.112814 3.401590 8.247153 5.070070 6.414843 4.221942 5.075235 6.951275 4.228298 5.022354 6.359326 7.491705 2.888581 6.456429 3.854406 6.945087 3.941108 3.539302 7.350368 2.897070 2.978956 1.093520 5.810956 8.020389 4.845011 8.429374 7.369494 7.748672 7.158850 2.669846 4.132798 3.104149 3.244363 1.774764 1.780606 0.000000 C19H14BrClN6O2 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 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6172,-2.7912,-.3574;-3.0419,1.9111,2.271;.5602,.6279,.8887;1.9775,1.2918,-1.8268;1.1644,-1.2089,-.3353;-2.1317,.2516,-.1143;-3.3663,-.2842,-.2489;2.9303,2.4122,-.0926;-1.3911,2.0823,-1.3618;7.8669,-1.1729,.6839;2.5652,-1.1651,-.1417;3.2116,-2.3725,.1916;3.2927,.031,-.2817;-1.1593,-.7051,-.0414;4.5885,-2.3584,.3918;.2615,-.3504,.2123;4.6663,.025,-.0544;5.3151,-1.1673,.2807;2.4305,-3.6508,.3457;2.6523,1.2971,-.7934;-1.7989,-1.9297,-.1097;-1.9558,1.6648,-.2386;-3.1596,-1.5911,-.2321;-2.3607,2.5254,.7819;-2.1814,3.8929,.6046;6.7251,-1.1706,.5023;-1.1998,3.3943,-1.5239;-1.5896,4.3341,-.5733;2.3281,3.6985,-.4141;.7997,-1.9973,-.8548;5.1006,-3.2771,.6514;5.2379,.9371,-.1701;3.0782,-4.4605,.6834;1.6201,-3.5304,1.0709;1.9772,-3.9591,-.6035;-1.3585,-2.9106,-.0407;3.3488,2.3026,.8206;-2.4859,4.5883,1.3766;-.72,3.6994,-2.447;-1.4253,5.3905,-.7465;2.3567,3.8625,-1.4915;2.8973,4.4853,.0814;1.2878,3.741,-.08; 0.1817862 0.0822433 0.0617451 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= 756 RedAO= T EigKep= 1.41D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 9.66D-07 NBFU= 751 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= 762 762 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18201360805 -4246.18201360796 0.000000000088 -4246.18201361 2 4.237033447260e+03 -1.670636386797e+04 4.904619176977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414324350 LenY= 1413704194 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. PT2009.200S 2024-08-23T05:56:08.000 -482.84574 -101.57076 -62.49848 -56.31896 -56.31491 -56.31481 -19.12026 -19.10067 -14.42184 -14.37117 -14.36378 -14.34491 -14.33871 -14.32723 -10.31213 -10.28738 -10.27706 -10.26361 -10.26207 -10.24868 -10.24512 -10.22898 -10.22763 -10.22427 -10.21235 -10.21168 -10.21013 -10.20668 -10.20299 -10.19989 -10.19986 -10.19584 -10.17462 -9.48537 -8.70817 -7.25014 -7.24017 -7.23966 -6.53997 -6.52644 -6.52620 -2.65085 -2.64694 -2.64677 -2.63602 -2.63602 -1.09442 -1.07150 -1.04937 -0.98391 -0.96823 -0.93222 -0.92964 -0.89604 -0.88737 -0.88112 -0.83164 -0.81759 -0.80631 -0.80077 -0.79508 -0.75335 -0.72363 -0.70701 -0.69652 -0.67162 -0.65278 -0.64338 -0.63941 -0.61722 -0.59780 -0.58917 -0.58456 -0.56271 -0.54071 -0.53245 -0.51966 -0.51353 -0.50910 -0.49819 -0.47608 -0.47467 -0.47168 -0.46276 -0.45848 -0.45059 -0.44617 -0.44058 -0.43812 -0.43053 -0.42806 -0.42484 -0.42193 -0.41841 -0.40771 -0.40559 -0.39528 -0.39384 -0.39007 -0.38361 -0.38109 -0.36928 -0.35876 -0.35373 -0.34540 -0.33865 -0.33074 -0.31915 -0.30997 -0.30843 -0.30013 -0.29385 -0.28467 -0.28150 -0.27515 -0.27144 -0.26548 -0.26233 -0.25644 -0.07678 -0.05855 -0.05070 -0.04289 -0.03906 -0.02026 -0.00396 -0.00130 0.00372 0.00612 0.00923 0.01087 0.01737 0.02053 0.02241 0.02607 0.03098 0.03711 0.03886 0.04204 0.04489 0.04590 0.04976 0.05247 0.05364 0.05559 0.05743 0.06064 0.06371 0.06856 0.07023 0.07343 0.07552 0.07721 0.08284 0.08614 0.08960 0.09319 0.09468 0.09975 0.10239 0.10550 0.10869 0.10979 0.11273 0.11724 0.11924 0.12249 0.12729 0.12882 0.13105 0.13445 0.13637 0.13893 0.14074 0.14375 0.14563 0.14742 0.15344 0.15522 0.15659 0.16297 0.16536 0.16843 0.17032 0.17218 0.17379 0.17618 0.17845 0.17947 0.18283 0.18494 0.18599 0.18715 0.19052 0.19283 0.19600 0.19888 0.20169 0.20288 0.20554 0.20775 0.20954 0.21422 0.21795 0.21929 0.22318 0.22446 0.22719 0.22904 0.23205 0.23358 0.23490 0.23750 0.23955 0.24233 0.24641 0.24780 0.25001 0.25213 0.25276 0.25527 0.25709 0.25834 0.26187 0.26579 0.26912 0.27139 0.27200 0.27399 0.27594 0.27841 0.27954 0.28780 0.29157 0.29170 0.29343 0.29672 0.29866 0.29963 0.30117 0.30623 0.30882 0.30960 0.31188 0.31503 0.31708 0.31946 0.32482 0.32859 0.33106 0.33313 0.33569 0.33984 0.34776 0.34810 0.35666 0.35780 0.35977 0.36377 0.37140 0.37502 0.37803 0.37941 0.38662 0.38759 0.39370 0.39783 0.40482 0.41086 0.41426 0.42274 0.42351 0.42774 0.43719 0.43907 0.44383 0.44618 0.45245 0.45860 0.45960 0.46990 0.47397 0.47968 0.48601 0.48706 0.49115 0.49769 0.50421 0.51613 0.52011 0.52329 0.52754 0.53451 0.54597 0.54629 0.55267 0.55714 0.56189 0.56316 0.57197 0.57763 0.58306 0.58635 0.58988 0.59658 0.60153 0.60368 0.61483 0.61950 0.62107 0.62196 0.62918 0.63489 0.63883 0.64512 0.64754 0.64946 0.65110 0.65310 0.65827 0.66571 0.67432 0.67655 0.67940 0.68175 0.68411 0.68661 0.69088 0.69244 0.69650 0.69910 0.70297 0.70612 0.71394 0.71865 0.71975 0.72512 0.72796 0.73196 0.74199 0.74247 0.74360 0.75142 0.75868 0.76481 0.76674 0.77093 0.77598 0.78247 0.79001 0.79419 0.79817 0.80215 0.81309 0.81766 0.82466 0.82727 0.83684 0.84442 0.84910 0.85031 0.85637 0.86344 0.87301 0.88173 0.88516 0.88855 0.89162 0.89360 0.90071 0.90643 0.91066 0.91429 0.92012 0.92735 0.93091 0.93727 0.93905 0.94400 0.95123 0.95309 0.95439 0.96341 0.97228 0.97363 0.97942 0.98850 0.99112 0.99468 1.00086 1.00697 1.01558 1.01669 1.02592 1.03040 1.03384 1.04152 1.04813 1.06009 1.06539 1.06890 1.07572 1.08160 1.09175 1.09663 1.09906 1.10781 1.11970 1.12391 1.12839 1.13941 1.14972 1.15460 1.17069 1.17451 1.18056 1.18447 1.20299 1.21066 1.22007 1.23312 1.24204 1.24874 1.26263 1.27362 1.27833 1.29203 1.30062 1.31032 1.31673 1.31806 1.32084 1.32983 1.34446 1.34526 1.35003 1.36457 1.37546 1.38060 1.39349 1.39931 1.42663 1.43110 1.44683 1.45448 1.46869 1.47327 1.48491 1.49113 1.49752 1.50825 1.51727 1.52395 1.52580 1.53377 1.54125 1.54548 1.55988 1.56436 1.56877 1.57874 1.58429 1.58485 1.59410 1.59976 1.61049 1.61187 1.62212 1.63097 1.63355 1.63936 1.65624 1.66445 1.67103 1.67633 1.68670 1.69411 1.70148 1.70901 1.71549 1.72464 1.73456 1.74087 1.74727 1.75890 1.76405 1.76751 1.77387 1.78117 1.78435 1.79587 1.79956 1.81028 1.82156 1.83080 1.83497 1.84861 1.85729 1.87309 1.88110 1.88570 1.89685 1.91236 1.91552 1.91798 1.92931 1.93263 1.94771 1.95226 1.95636 1.96170 1.97687 1.98080 1.98899 1.99349 1.99517 2.00538 2.01800 2.02113 2.03154 2.05094 2.05795 2.06242 2.07223 2.07708 2.08245 2.09296 2.09466 2.10289 2.10941 2.12188 2.12971 2.14964 2.15394 2.16196 2.17158 2.18638 2.20827 2.21680 2.22512 2.23826 2.24873 2.26801 2.28497 2.29145 2.29660 2.31868 2.33613 2.34789 2.35519 2.36243 2.37081 2.39008 2.39837 2.41250 2.41689 2.43401 2.44240 2.45310 2.46334 2.47456 2.48036 2.49279 2.50018 2.50665 2.52898 2.53537 2.54898 2.55899 2.56606 2.56734 2.57358 2.58765 2.60394 2.61256 2.62381 2.62993 2.63268 2.64241 2.65135 2.67040 2.68307 2.68934 2.70300 2.71687 2.72800 2.73213 2.74864 2.75057 2.76189 2.76711 2.76989 2.77844 2.77926 2.78973 2.80278 2.82328 2.82468 2.83303 2.83929 2.84575 2.85651 2.86032 2.86971 2.87660 2.87773 2.88911 2.90175 2.90567 2.90819 2.92445 2.93295 2.95888 2.96588 2.96916 2.97263 2.98208 2.99359 3.00301 3.00458 3.00912 3.02782 3.03575 3.03862 3.04405 3.04785 3.06016 3.06792 3.08395 3.10544 3.11540 3.13065 3.15529 3.19876 3.20402 3.21174 3.22538 3.23468 3.24073 3.26474 3.31104 3.33013 3.33520 3.35621 3.36702 3.37793 3.39478 3.40281 3.43278 3.44832 3.45452 3.49546 3.50728 3.52417 3.58194 3.60826 3.62186 3.64921 3.65633 3.67843 3.69716 3.74063 3.76664 3.79415 3.79942 3.82854 3.83851 3.84367 3.88565 3.94247 3.97396 3.97563 3.98469 4.00212 4.00700 4.01293 4.02524 4.02899 4.03752 4.04613 4.05578 4.10167 4.12327 4.13984 4.15287 4.22409 4.23146 4.28453 4.30125 4.34945 4.37248 4.38826 4.49860 4.57343 4.60168 4.61296 4.83269 4.84703 4.86278 4.96579 5.03363 5.10169 5.15920 5.22573 5.26053 5.26514 5.35609 5.41578 5.81962 5.84531 6.75923 7.55216 7.61146 7.75075 9.82798 23.56744 23.61966 23.71525 23.86983 23.89031 23.90696 23.91294 23.92491 23.93160 23.95391 23.96784 23.98524 24.01677 24.02974 24.07795 24.12171 24.12961 24.13902 24.45946 25.91245 26.25906 26.74562 35.53394 35.55528 35.61331 35.65383 35.68247 35.88791 48.01108 50.03676 50.04314 215.83089 289.74894 289.80687 289.969681020 .82283 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 43 Br Cl O O N N N N N N 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 H -0.042756 0.308326 -0.215340 -0.335918 0.058382 0.598013 0.086325 -0.084057 -0.016634 -0.288725 0.107142 0.215870 0.074980 0.047376 -0.690392 -0.151820 0.098642 1.484103 -0.561666 -0.258235 -0.265422 -1.913777 -0.444149 1.307593 -0.461887 -1.067383 -0.176234 0.026944 -0.294550 0.332468 0.173113 0.186787 0.173925 0.188183 0.191041 0.199043 0.305163 0.197861 0.182449 0.180919 0.177791 0.168508 0.197998 -0.00000 -0.3420 1.3572 1.7278 2.2236 -259.1317 -127.2907 -198.2587 -0.5085 -1.2790 2.8824 -64.2380 67.6030 -3.3650 -0.5085 -1.2790 2.8824 -697.2951 55.9685 8.4894 -28.0175 78.4887 -37.6890 -70.1656 -22.1061 -5.2681 11.9484 -19407.6449 -4755.6909 -1101.2415 1301.9372 -524.0496 183.9343 -5.7620 18.5418 42.5950 -2924.4385 -2502.7395 -1115.2117 108.3331 27.5437 140.0347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Cyantraniliprole CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.1820136 RMSD=3.765e-10 Dipole=-0.3212693,-0.3774648,0.7208467 Quadrupole=-26.2466186,41.4282385,-15.1816199,-12.6240164,-19.4856164,-23.5680387 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 3.1295470302 3.7720506526 1.9358089601 0 0.6546073182 -0.7650519128 4.1248163482 0 -1.0893035175 -0.7055834612 0.4522155441 0 -0.1542250881 -2.0996929723 -2.1945203473 0 -0.8569880415 0.7106873687 -1.3303055078 0 1.4905568165 0.2374133259 1.3737188863 0 2.4119550101 1.0616424673 1.922564942 0 -1.9238242852 -3.1812589044 -1.2621040496 0 2.0089635426 -1.8808479595 0.5369327542 0 -6.346800815 -0.9857411214 -4.9285415577 0 -1.987232981 0.3188413263 -2.085588575 0 -2.8007368599 1.3418972686 -2.6131920173 0 -2.2901531104 -1.0363200557 -2.3120037306 0 0.6496562438 0.8974406442 0.5231758905 0 -3.921485812 0.9856917523 -3.3569730174 0 -0.505372248 0.2123656929 -0.1136409385 0 -3.4293315866 -1.3686766587 -3.0402422061 0 -4.2442121697 -0.3604060075 -3.5637919846 0 -2.4775308166 2.791769303 -2.3657115954 0 -1.3515091894 -2.1418973524 -1.8977889192 0 1.031119839 2.2269461214 0.5372043629 0 1.5924568675 -1.1738593349 1.5769195163 0 2.1217961056 2.2535813714 1.4266287831 0 1.261048056 -1.7420466625 2.8070837945 0 1.392657456 -3.1182235967 2.9575038077 0 -5.4051987149 -0.7059468279 -4.3188267028 0 2.1159769031 -3.2052119099 0.6745635995 0 1.8300892677 -3.8627409215 1.8680779377 0 -1.1421951884 -4.2896826587 -0.7321261702 0 -0.3155951501 1.4874325973 -1.6880621689 0 -4.559123614 1.7595005501 -3.7672388696 0 -3.6661542216 -2.4078652236 -3.2301408563 0 -3.2551603863 3.4362224747 -2.7771485879 0 -2.3890203391 2.9967717789 -1.2946278892 0 -1.5271886797 3.0748440176 -2.8328628702 0 0.5706216461 3.0527047295 0.0205803685 0 -2.8662491535 -3.0617850745 -0.9177138932 0 1.1450721696 -3.5908224445 3.8996314509 0 2.4432632391 -3.7542058243 -0.2011655253 0 1.9385082414 -4.9378057474 1.9420597582 0 -0.3999178421 -4.6044551105 -1.4659486929 0 -1.8131274265 -5.1233864951 -0.5238216507 0 -0.6262295513 -4.0033899039 0.1885268057 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H14BrClN6O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1295,3.7721,1.9358;.6546,-.7651,4.1248;-1.0893,-.7056,.4522;-.1542,-2.0997,-2.1945;-.857,.7107,-1.3303;1.4906,.2374,1.3737;2.412,1.0616,1.9226;-1.9238,-3.1813,-1.2621;2.009,-1.8808,.5369;-6.3468,-.9857,-4.9285;-1.9872,.3188,-2.0856;-2.8007,1.3419,-2.6132;-2.2902,-1.0363,-2.312;.6497,.8974,.5232;-3.9215,.9857,-3.357;-.5054,.2124,-.1136;-3.4293,-1.3687,-3.0402;-4.2442,-.3604,-3.5638;-2.4775,2.7918,-2.3657;-1.3515,-2.1419,-1.8978;1.0311,2.2269,.5372;1.5925,-1.1739,1.5769;2.1218,2.2536,1.4266;1.261,-1.742,2.8071;1.3927,-3.1182,2.9575;-5.4052,-.7059,-4.3188;2.116,-3.2052,.6746;1.8301,-3.8627,1.8681;-1.1422,-4.2897,-.7321;-.3156,1.4874,-1.6881;-4.5591,1.7595,-3.7672;-3.6662,-2.4079,-3.2301;-3.2552,3.4362,-2.7771;-2.389,2.9968,-1.2946;-1.5272,3.0748,-2.8329;.5706,3.0527,.0206;-2.8662,-3.0618,-.9177;1.1451,-3.5908,3.8996;2.4433,-3.7542,-.2012;1.9385,-4.9378,1.9421;-.3999,-4.6045,-1.4659;-1.8131,-5.1234,-.5238;-.6262,-4.0034,.1885; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cyantraniliprole CONF81 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 79 35 16 16 14 14 14 14 14 14 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 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 2 2 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 1 24.5000000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 787 A 756 A 756 1231 787 119 119 3318.5821697568 43 43 43 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 -0.0541435567 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.612698 0.000000 6.328424 4.066049 0.000000 7.894311 6.509185 3.134186 0.000000 5.994323 5.849879 2.288487 3.023075 0.000000 3.936483 3.045043 2.897256 4.571619 3.612022 0.000000 2.803824 3.357826 4.188535 5.790485 4.624967 1.352612 0.000000 9.171244 6.442459 3.124786 2.273910 4.036092 5.503897 6.851519 0.000000 5.930247 3.994019 3.314767 3.491148 4.291423 2.335806 3.277290 4.516018 0.000000 12.631590 11.446908 7.528102 6.860303 6.779618 10.131079 11.306867 6.150267 10.024541 0.000000 7.367342 6.835442 2.880308 3.036625 1.414726 4.905962 5.997491 3.596227 5.261733 5.365645 0.000000 7.859219 7.859987 4.064223 4.361634 2.412962 5.960750 6.915475 4.801391 6.591099 4.832527 1.409538 0.000000 8.398660 7.083633 3.031886 2.388881 2.463682 5.431456 6.666546 2.416040 5.226095 4.827548 1.406942 2.450985 0.000000 4.050774 3.966827 2.366158 4.124913 2.395881 1.366080 2.256313 5.142550 3.093023 9.067415 3.754146 4.683968 4.518866 0.000000 9.246318 8.943316 5.039006 5.006311 3.684312 7.227003 8.245712 5.073717 7.651783 3.498361 2.408826 1.391464 2.800311 5.996556 0.000000 5.484910 4.501713 1.226295 3.130332 1.360967 2.489297 3.657623 3.853266 3.335667 7.664269 2.468973 3.576632 3.094747 1.486255 4.773580 0.000000 9.706032 8.269280 4.255900 3.460629 3.723518 6.802050 8.040929 2.951912 6.529437 3.496275 2.416346 2.815087 1.392307 5.871233 2.426022 4.428795 0.000000 10.084400 9.125616 5.118683 4.650593 4.196307 7.591046 8.742248 4.317311 7.630851 2.583498 2.782161 2.425922 2.417060 6.498879 1.399609 5.119622 1.398122 0.000000 7.134659 8.036680 4.700996 5.417883 2.833571 6.021112 6.729764 6.099312 7.098403 5.984057 2.536579 1.505934 3.833049 4.659769 2.515854 3.951526 4.320906 3.806937 0.000000 8.351714 6.495535 2.766635 1.234228 2.950225 4.943806 6.246714 1.346073 4.157979 5.956097 2.548460 3.840428 1.508286 4.370733 4.303000 3.072733 2.494076 3.783782 5.082120 0.000000 2.957506 4.686659 3.619827 5.252349 3.058036 2.206599 2.276810 6.420116 4.222576 9.727767 4.430616 5.038991 5.458731 1.383219 6.421342 2.615902 6.754425 7.165312 4.588744 5.540118 0.000000 5.191673 2.745626 2.945519 4.258148 4.243024 1.429463 2.405934 4.945093 1.324720 10.265877 5.334445 6.571622 5.497027 2.507894 7.707822 3.029934 6.824551 7.820187 6.916310 4.655924 3.600220 0.000000 1.892241 4.306391 4.474070 6.102786 4.342161 2.113338 1.323202 7.289295 4.230579 11.072422 5.741342 6.432935 6.653279 2.196028 7.810995 3.666198 7.993041 8.500782 5.985424 6.514279 1.407608 3.471331 0.000000 5.886907 1.748916 3.484797 5.210274 5.255471 2.454683 3.157156 5.364050 2.394207 10.876179 6.223892 7.442325 6.270099 3.543576 8.502636 3.933269 7.505351 8.532578 7.828810 5.396403 4.578004 1.394981 4.314115 0.000000 7.178894 2.728508 4.272872 5.474815 6.173068 3.711908 4.425081 5.367319 2.787489 11.253284 6.976378 8.277070 6.757598 4.754320 9.217096 4.911952 7.892113 9.050257 8.845507 5.661937 5.878724 2.393008 5.633073 1.390615 0.000000 11.489770 10.393260 6.433490 5.833346 5.623552 8.991465 10.158112 5.252684 8.940279 1.156136 4.209517 3.726403 3.720214 7.916888 2.447081 6.521900 2.445003 1.427363 4.961846 4.935157 8.579574 9.162202 9.920923 9.812795 10.245727 0.000000 7.162420 4.471490 4.070799 3.821993 5.309641 3.568142 4.455464 4.480095 1.335790 10.389391 6.072374 7.460537 5.747839 4.359446 8.382596 4.378650 6.922651 8.155279 8.142934 4.446470 5.541130 2.283575 5.510359 2.723857 2.396367 9.367409 0.000000 7.744883 4.008778 4.527158 4.852891 6.194053 4.143783 4.958940 4.935010 2.394127 11.015112 6.905726 8.283392 6.514456 5.085422 9.159098 5.097851 7.614031 8.869538 8.986828 5.221650 6.284414 2.715019 6.139167 2.388071 1.390144 10.029583 1.392319 0.000000 9.505641 6.264297 3.775080 2.812603 5.044092 5.644516 6.950975 1.456168 4.164468 7.457470 4.876930 6.164727 3.794495 5.629633 6.514895 4.588737 4.369287 5.751526 7.389092 2.452665 6.985768 4.745352 7.624183 4.979160 4.627220 6.624257 3.710868 3.972130 0.000000 5.497356 6.309084 3.160496 3.626294 1.012141 3.768187 4.545047 4.956261 4.658271 7.279611 2.077981 2.655744 3.264584 2.483823 4.004929 2.034850 4.436339 4.729366 2.614282 3.780098 2.704133 4.624202 4.028543 5.755144 6.761026 6.134810 5.789253 6.773068 5.913725 0.000000 9.782166 9.789836 5.993337 6.063823 4.554609 8.083615 9.025343 6.134461 8.655507 3.475740 3.393828 2.144328 3.883626 6.803102 1.083365 5.672328 3.404475 2.152804 2.713464 5.385586 7.070895 8.660633 8.476737 9.452880 10.219494 2.664305 9.430533 10.207274 7.581552 4.733342 0.000000 10.538499 8.686956 4.806004 3.674388 4.607186 7.401668 8.690873 2.739894 6.831951 3.477480 3.400545 3.897472 2.148835 6.605956 3.405512 5.154486 1.082617 2.153500 5.403357 2.683930 7.598602 7.230739 8.770117 7.821043 8.023910 2.665715 7.022501 7.636569 4.018916 5.364476 4.295673 0.000000 7.942873 8.976308 5.681046 6.371940 3.908085 7.069930 7.735770 6.918011 8.183237 5.808657 3.435689 2.149321 4.599047 5.708340 2.604858 5.004884 4.815248 4.001427 1.090554 5.959243 5.551530 7.981864 6.926907 8.854053 9.871637 4.914977 9.212605 10.035575 8.266580 3.691197 2.343501 5.876009 0.000000 6.441379 7.265354 4.295132 5.637204 2.752195 5.457587 6.094622 6.195606 6.818215 6.688031 2.821057 2.155628 4.160608 4.116450 3.262845 3.563113 4.815242 4.456623 1.094112 5.276945 3.955452 6.441437 5.320248 7.252823 8.353136 5.652719 7.914374 8.651966 7.413730 2.594607 3.514825 5.881104 1.772338 0.000000 6.701605 8.241015 5.027436 5.391507 2.880292 5.903654 6.494915 6.462463 6.958360 6.641452 2.892337 2.161778 4.213678 4.554419 3.220545 4.078242 4.837978 4.440430 1.096135 5.302793 4.315232 6.872398 5.668583 7.923743 8.967047 5.616176 8.063113 9.027749 7.667957 2.301826 3.434504 5.898568 1.766235 1.764941 0.000000 3.276226 5.605985 4.131149 5.655022 3.057451 3.256245 3.312459 6.835923 5.164822 9.415603 4.295646 4.607567 5.508639 2.214500 5.988275 3.040280 6.702005 6.905047 3.879911 5.861623 1.077421 4.618461 2.240918 5.588464 6.883431 8.286636 6.478992 7.267936 7.577002 2.480910 6.506477 7.637754 4.755101 3.239195 3.541671 0.000000 9.528561 6.564947 3.253602 3.148163 4.294055 5.925971 7.275251 1.010467 5.222864 5.701836 3.683101 4.719254 2.525557 5.487552 4.842063 4.115864 2.772869 4.024669 6.042508 2.025136 6.728815 5.446790 7.657001 5.714054 5.758366 4.854257 5.232446 5.518855 2.124744 5.272064 5.850676 2.532741 6.769996 6.089000 6.566513 7.076684 0.000000 7.874429 2.876846 5.020131 6.407053 7.061407 4.599455 5.211450 6.019085 3.870150 11.868077 7.805105 9.072927 7.543916 5.638297 9.963574 5.770144 8.603775 9.756160 9.649625 6.476294 6.720516 3.381842 6.420809 2.150601 1.082706 10.898239 3.390046 2.161110 5.212790 7.690549 10.951927 8.682220 10.645224 9.103106 9.843707 7.714498 6.291057 0.000000 7.853800 5.554138 4.711691 3.668490 5.665853 4.395558 5.263422 4.530487 2.059824 10.357495 6.306351 7.699849 5.852160 5.037808 8.540245 4.943258 6.945392 8.218726 8.470494 4.458516 6.189791 3.247098 6.232701 3.807359 3.389017 9.372586 1.084164 2.160910 3.663900 6.107122 9.599545 6.950705 9.529427 8.373907 8.326238 7.063285 5.402204 4.304478 0.000000 8.790916 4.881055 5.412854 5.435597 7.101313 5.225568 6.018132 5.316929 3.365165 11.466051 7.698424 9.090953 7.155433 6.142025 9.874568 6.059928 8.147130 9.460075 9.889622 5.778041 7.357353 3.797416 7.212164 3.379363 2.154056 10.537427 2.154048 1.083048 4.130626 7.716376 10.939343 8.035204 10.925634 9.600061 9.950553 8.331354 5.897750 2.505193 2.499820 0.000000 9.705407 6.863650 4.399523 2.620117 5.336483 5.922947 7.175884 2.095073 4.151178 7.774963 5.209834 6.514538 4.125577 5.943827 6.872202 5.004160 4.703829 6.098483 7.734997 2.675108 7.261442 4.999759 7.858671 5.404720 4.998914 6.956300 3.587395 4.079069 1.090208 6.096519 7.943227 4.313430 8.632737 7.859041 7.881042 7.860268 2.960267 5.674848 3.225876 4.146550 0.000000 10.469413 6.833347 4.581872 3.832220 5.966660 6.576714 7.879766 2.080667 5.123245 7.554857 5.664563 6.865911 4.486564 6.588768 7.056398 5.508968 4.800243 6.151226 8.153753 3.315140 7.952541 5.622267 8.585309 5.654993 5.139782 6.842427 4.533584 4.536897 1.090231 6.877571 8.089152 4.258160 8.967934 8.176966 8.521996 8.533880 2.348280 5.537746 4.482814 4.493304 1.775966 0.000000 8.810013 5.255640 3.340583 3.086384 4.958087 4.885681 6.155648 2.112814 3.401590 8.247153 5.070070 6.414843 4.221942 5.075235 6.951275 4.228298 5.022354 6.359326 7.491705 2.888581 6.456429 3.854406 6.945087 3.941108 3.539302 7.350368 2.897070 2.978956 1.093520 5.810956 8.020389 4.845011 8.429374 7.369494 7.748672 7.158850 2.669846 4.132798 3.104149 3.244363 1.774764 1.780606 0.000000 C19H14BrClN6O2 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 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6172,-2.7912,-.3574;-3.0419,1.9111,2.271;.5602,.6279,.8887;1.9775,1.2918,-1.8268;1.1644,-1.2089,-.3353;-2.1317,.2516,-.1143;-3.3663,-.2842,-.2489;2.9303,2.4122,-.0926;-1.3911,2.0823,-1.3618;7.8669,-1.1729,.6839;2.5652,-1.1651,-.1417;3.2116,-2.3725,.1916;3.2927,.031,-.2817;-1.1593,-.7051,-.0414;4.5885,-2.3584,.3918;.2615,-.3504,.2123;4.6663,.025,-.0544;5.3151,-1.1673,.2807;2.4305,-3.6508,.3457;2.6523,1.2971,-.7934;-1.7989,-1.9297,-.1097;-1.9558,1.6648,-.2386;-3.1596,-1.5911,-.2321;-2.3607,2.5254,.7819;-2.1814,3.8929,.6046;6.7251,-1.1706,.5023;-1.1998,3.3943,-1.5239;-1.5896,4.3341,-.5733;2.3281,3.6985,-.4141;.7997,-1.9973,-.8548;5.1006,-3.2771,.6514;5.2379,.9371,-.1701;3.0782,-4.4605,.6834;1.6201,-3.5304,1.0709;1.9772,-3.9591,-.6035;-1.3585,-2.9106,-.0407;3.3488,2.3026,.8206;-2.4859,4.5883,1.3766;-.72,3.6994,-2.447;-1.4253,5.3905,-.7465;2.3567,3.8625,-1.4915;2.8973,4.4853,.0814;1.2878,3.741,-.08; 0.1817862 0.0822433 0.0617451 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= 756 RedAO= T EigKep= 1.41D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 9.66D-07 NBFU= 751 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= 762 762 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18201360805 -4246.18201360835 -0.000000000301 -4246.18201361 2 4.237033447260e+03 -1.670636386798e+04 4.904619176977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414324350 LenY= 1413704194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2956 288.63 0.5458 0.000 116 120 0.12873 119 120 0.66726 119 123 -0.10487 -4246.02415168 2 Singlet-A 4.4045 281.49 0.0187 0.000 116 120 -0.10281 117 120 0.43935 118 120 0.51960 3 Singlet-A 4.5270 273.87 0.0547 0.000 114 120 -0.19831 115 120 -0.19305 116 120 0.56327 118 120 0.15390 119 120 -0.12227 119 123 -0.12353 4 Singlet-A 4.5606 271.86 0.0312 0.000 117 120 0.51080 118 120 -0.42395 118 121 0.11818 5 Singlet-A 4.6352 267.49 0.0338 0.000 111 120 -0.10373 114 120 0.39775 115 120 0.39283 116 120 0.22027 119 123 -0.24156 119 124 -0.10331 6 Singlet-A 4.8028 258.15 0.0034 0.000 111 120 0.18854 114 120 0.41428 115 120 -0.40904 119 123 -0.17280 7 Singlet-A 4.8510 255.59 0.0748 0.000 118 121 0.61025 119 121 -0.25587 8 Singlet-A 4.8896 253.57 0.0242 0.000 117 121 -0.10173 118 121 0.24242 119 121 0.61942 9 Singlet-A 4.9745 249.24 0.0090 0.000 112 121 -0.11686 117 121 0.66941 10 Singlet-A 5.0313 246.42 0.0124 0.000 109 120 0.11510 111 120 -0.26974 113 120 0.47972 114 120 0.10743 115 120 -0.24604 PT62226.400S 2024-08-23T08:06:14.000 -482.84574 -101.57076 -62.49848 -56.31896 -56.31491 -56.31481 -19.12026 -19.10067 -14.42184 -14.37117 -14.36378 -14.34491 -14.33871 -14.32723 -10.31213 -10.28738 -10.27706 -10.26361 -10.26207 -10.24868 -10.24512 -10.22898 -10.22763 -10.22427 -10.21235 -10.21168 -10.21013 -10.20668 -10.20299 -10.19989 -10.19986 -10.19584 -10.17462 -9.48537 -8.70817 -7.25014 -7.24017 -7.23966 -6.53997 -6.52644 -6.52620 -2.65085 -2.64694 -2.64677 -2.63602 -2.63602 -1.09442 -1.07150 -1.04937 -0.98391 -0.96823 -0.93222 -0.92964 -0.89604 -0.88737 -0.88112 -0.83164 -0.81759 -0.80631 -0.80077 -0.79508 -0.75335 -0.72363 -0.70701 -0.69652 -0.67162 -0.65278 -0.64338 -0.63941 -0.61722 -0.59780 -0.58917 -0.58456 -0.56271 -0.54071 -0.53245 -0.51966 -0.51353 -0.50910 -0.49819 -0.47608 -0.47467 -0.47168 -0.46276 -0.45848 -0.45059 -0.44617 -0.44058 -0.43812 -0.43053 -0.42806 -0.42484 -0.42193 -0.41841 -0.40771 -0.40559 -0.39528 -0.39384 -0.39007 -0.38361 -0.38109 -0.36928 -0.35876 -0.35373 -0.34540 -0.33865 -0.33074 -0.31915 -0.30997 -0.30843 -0.30013 -0.29385 -0.28467 -0.28150 -0.27515 -0.27144 -0.26548 -0.26233 -0.25644 -0.07678 -0.05855 -0.05070 -0.04289 -0.03906 -0.02026 -0.00396 -0.00130 0.00372 0.00612 0.00923 0.01087 0.01737 0.02053 0.02241 0.02607 0.03098 0.03711 0.03886 0.04204 0.04489 0.04590 0.04976 0.05247 0.05364 0.05559 0.05743 0.06064 0.06371 0.06856 0.07023 0.07343 0.07552 0.07721 0.08284 0.08614 0.08960 0.09319 0.09468 0.09975 0.10239 0.10550 0.10869 0.10979 0.11273 0.11724 0.11924 0.12249 0.12729 0.12882 0.13105 0.13445 0.13637 0.13893 0.14074 0.14375 0.14563 0.14742 0.15344 0.15522 0.15659 0.16297 0.16536 0.16843 0.17032 0.17218 0.17379 0.17618 0.17845 0.17947 0.18283 0.18494 0.18599 0.18715 0.19052 0.19283 0.19600 0.19888 0.20169 0.20288 0.20554 0.20775 0.20954 0.21422 0.21795 0.21929 0.22318 0.22446 0.22719 0.22904 0.23205 0.23358 0.23490 0.23750 0.23955 0.24233 0.24641 0.24780 0.25001 0.25213 0.25276 0.25527 0.25709 0.25834 0.26187 0.26579 0.26912 0.27139 0.27200 0.27399 0.27594 0.27841 0.27954 0.28780 0.29157 0.29170 0.29343 0.29672 0.29866 0.29963 0.30117 0.30623 0.30882 0.30960 0.31188 0.31503 0.31708 0.31946 0.32482 0.32859 0.33106 0.33313 0.33569 0.33984 0.34776 0.34810 0.35666 0.35780 0.35977 0.36377 0.37140 0.37502 0.37803 0.37941 0.38662 0.38759 0.39370 0.39783 0.40482 0.41086 0.41426 0.42274 0.42351 0.42774 0.43719 0.43907 0.44383 0.44618 0.45245 0.45860 0.45960 0.46990 0.47397 0.47968 0.48601 0.48706 0.49115 0.49769 0.50421 0.51613 0.52011 0.52329 0.52754 0.53451 0.54597 0.54629 0.55267 0.55714 0.56189 0.56316 0.57197 0.57763 0.58306 0.58635 0.58988 0.59658 0.60153 0.60368 0.61483 0.61950 0.62107 0.62196 0.62918 0.63489 0.63883 0.64512 0.64754 0.64946 0.65110 0.65310 0.65827 0.66571 0.67432 0.67655 0.67940 0.68175 0.68411 0.68661 0.69088 0.69244 0.69650 0.69910 0.70297 0.70612 0.71394 0.71865 0.71975 0.72512 0.72796 0.73196 0.74199 0.74247 0.74360 0.75142 0.75868 0.76481 0.76674 0.77093 0.77598 0.78247 0.79001 0.79419 0.79817 0.80215 0.81309 0.81766 0.82466 0.82727 0.83684 0.84442 0.84910 0.85031 0.85637 0.86344 0.87301 0.88173 0.88516 0.88855 0.89162 0.89360 0.90071 0.90643 0.91066 0.91429 0.92012 0.92735 0.93091 0.93727 0.93905 0.94400 0.95123 0.95309 0.95439 0.96341 0.97228 0.97363 0.97942 0.98850 0.99112 0.99468 1.00086 1.00697 1.01558 1.01669 1.02592 1.03040 1.03384 1.04152 1.04813 1.06009 1.06539 1.06890 1.07572 1.08160 1.09175 1.09663 1.09906 1.10781 1.11970 1.12391 1.12839 1.13941 1.14972 1.15460 1.17069 1.17451 1.18056 1.18447 1.20299 1.21066 1.22007 1.23312 1.24204 1.24874 1.26263 1.27362 1.27833 1.29203 1.30062 1.31032 1.31673 1.31806 1.32084 1.32983 1.34446 1.34526 1.35003 1.36457 1.37546 1.38060 1.39349 1.39931 1.42663 1.43110 1.44683 1.45448 1.46869 1.47327 1.48491 1.49113 1.49752 1.50825 1.51727 1.52395 1.52580 1.53377 1.54125 1.54548 1.55988 1.56436 1.56877 1.57874 1.58429 1.58485 1.59410 1.59976 1.61049 1.61187 1.62212 1.63097 1.63355 1.63936 1.65624 1.66445 1.67103 1.67633 1.68670 1.69411 1.70148 1.70901 1.71549 1.72464 1.73456 1.74087 1.74727 1.75890 1.76405 1.76751 1.77387 1.78117 1.78435 1.79587 1.79956 1.81028 1.82156 1.83080 1.83497 1.84861 1.85729 1.87309 1.88110 1.88570 1.89685 1.91236 1.91552 1.91798 1.92931 1.93263 1.94771 1.95226 1.95636 1.96170 1.97687 1.98080 1.98899 1.99349 1.99517 2.00538 2.01800 2.02113 2.03154 2.05094 2.05795 2.06242 2.07223 2.07708 2.08245 2.09296 2.09466 2.10289 2.10941 2.12188 2.12971 2.14964 2.15394 2.16196 2.17158 2.18638 2.20827 2.21680 2.22512 2.23826 2.24873 2.26801 2.28497 2.29145 2.29660 2.31868 2.33613 2.34789 2.35519 2.36243 2.37081 2.39008 2.39837 2.41250 2.41689 2.43401 2.44240 2.45310 2.46334 2.47456 2.48036 2.49279 2.50018 2.50665 2.52898 2.53537 2.54898 2.55899 2.56606 2.56734 2.57358 2.58765 2.60394 2.61256 2.62381 2.62993 2.63268 2.64241 2.65135 2.67040 2.68307 2.68934 2.70300 2.71687 2.72800 2.73213 2.74864 2.75057 2.76189 2.76711 2.76989 2.77844 2.77926 2.78973 2.80278 2.82328 2.82468 2.83303 2.83929 2.84575 2.85651 2.86032 2.86971 2.87660 2.87773 2.88911 2.90175 2.90567 2.90819 2.92445 2.93295 2.95888 2.96588 2.96916 2.97263 2.98208 2.99359 3.00301 3.00458 3.00912 3.02782 3.03575 3.03862 3.04405 3.04785 3.06016 3.06792 3.08395 3.10544 3.11540 3.13065 3.15529 3.19876 3.20402 3.21174 3.22538 3.23468 3.24073 3.26474 3.31104 3.33013 3.33520 3.35621 3.36702 3.37793 3.39478 3.40281 3.43278 3.44832 3.45452 3.49546 3.50728 3.52417 3.58194 3.60826 3.62186 3.64921 3.65633 3.67843 3.69716 3.74063 3.76664 3.79415 3.79942 3.82854 3.83851 3.84367 3.88565 3.94247 3.97396 3.97563 3.98469 4.00212 4.00700 4.01293 4.02524 4.02899 4.03752 4.04613 4.05578 4.10167 4.12327 4.13984 4.15287 4.22409 4.23146 4.28453 4.30125 4.34945 4.37248 4.38826 4.49860 4.57343 4.60168 4.61296 4.83269 4.84703 4.86278 4.96579 5.03363 5.10169 5.15920 5.22573 5.26053 5.26514 5.35609 5.41578 5.81962 5.84531 6.75923 7.55216 7.61146 7.75075 9.82798 23.56744 23.61966 23.71525 23.86983 23.89031 23.90696 23.91294 23.92491 23.93160 23.95391 23.96784 23.98524 24.01677 24.02974 24.07795 24.12171 24.12961 24.13902 24.45946 25.91245 26.25906 26.74562 35.53394 35.55528 35.61331 35.65383 35.68247 35.88791 48.01108 50.03676 50.04314 215.83089 289.74894 289.80687 289.969681020 .82283 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 43 Br Cl O O N N N N N N 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 H -0.042756 0.308326 -0.215340 -0.335918 0.058382 0.598013 0.086325 -0.084057 -0.016634 -0.288725 0.107142 0.215870 0.074980 0.047376 -0.690392 -0.151820 0.098642 1.484103 -0.561666 -0.258235 -0.265422 -1.913777 -0.444149 1.307593 -0.461887 -1.067383 -0.176234 0.026944 -0.294550 0.332468 0.173113 0.186787 0.173925 0.188183 0.191041 0.199043 0.305163 0.197861 0.182449 0.180919 0.177791 0.168508 0.197998 0.00000 -0.3420 1.3572 1.7278 2.2236 -259.1317 -127.2907 -198.2587 -0.5085 -1.2790 2.8824 -64.2380 67.6030 -3.3650 -0.5085 -1.2790 2.8824 -697.2951 55.9685 8.4894 -28.0175 78.4887 -37.6890 -70.1656 -22.1061 -5.2681 11.9484 -19407.6449 -4755.6909 -1101.2415 1301.9372 -524.0496 183.9343 -5.7620 18.5418 42.5950 -2924.4385 -2502.7395 -1115.2117 108.3331 27.5437 140.0347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Cyantraniliprole CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.1820136 RMSD=3.719e-10 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 3.1295470302 3.7720506526 1.9358089601 0 0.6546073182 -0.7650519128 4.1248163482 0 -1.0893035175 -0.7055834612 0.4522155441 0 -0.1542250881 -2.0996929723 -2.1945203473 0 -0.8569880415 0.7106873687 -1.3303055078 0 1.4905568165 0.2374133259 1.3737188863 0 2.4119550101 1.0616424673 1.922564942 0 -1.9238242852 -3.1812589044 -1.2621040496 0 2.0089635426 -1.8808479595 0.5369327542 0 -6.346800815 -0.9857411214 -4.9285415577 0 -1.987232981 0.3188413263 -2.085588575 0 -2.8007368599 1.3418972686 -2.6131920173 0 -2.2901531104 -1.0363200557 -2.3120037306 0 0.6496562438 0.8974406442 0.5231758905 0 -3.921485812 0.9856917523 -3.3569730174 0 -0.505372248 0.2123656929 -0.1136409385 0 -3.4293315866 -1.3686766587 -3.0402422061 0 -4.2442121697 -0.3604060075 -3.5637919846 0 -2.4775308166 2.791769303 -2.3657115954 0 -1.3515091894 -2.1418973524 -1.8977889192 0 1.031119839 2.2269461214 0.5372043629 0 1.5924568675 -1.1738593349 1.5769195163 0 2.1217961056 2.2535813714 1.4266287831 0 1.261048056 -1.7420466625 2.8070837945 0 1.392657456 -3.1182235967 2.9575038077 0 -5.4051987149 -0.7059468279 -4.3188267028 0 2.1159769031 -3.2052119099 0.6745635995 0 1.8300892677 -3.8627409215 1.8680779377 0 -1.1421951884 -4.2896826587 -0.7321261702 0 -0.3155951501 1.4874325973 -1.6880621689 0 -4.559123614 1.7595005501 -3.7672388696 0 -3.6661542216 -2.4078652236 -3.2301408563 0 -3.2551603863 3.4362224747 -2.7771485879 0 -2.3890203391 2.9967717789 -1.2946278892 0 -1.5271886797 3.0748440176 -2.8328628702 0 0.5706216461 3.0527047295 0.0205803685 0 -2.8662491535 -3.0617850745 -0.9177138932 0 1.1450721696 -3.5908224445 3.8996314509 0 2.4432632391 -3.7542058243 -0.2011655253 0 1.9385082414 -4.9378057474 1.9420597582 0 -0.3999178421 -4.6044551105 -1.4659486929 0 -1.8131274265 -5.1233864951 -0.5238216507 0 -0.6262295513 -4.0033899039 0.1885268057 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H14BrClN6O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1295,3.7721,1.9358;.6546,-.7651,4.1248;-1.0893,-.7056,.4522;-.1542,-2.0997,-2.1945;-.857,.7107,-1.3303;1.4906,.2374,1.3737;2.412,1.0616,1.9226;-1.9238,-3.1813,-1.2621;2.009,-1.8808,.5369;-6.3468,-.9857,-4.9285;-1.9872,.3188,-2.0856;-2.8007,1.3419,-2.6132;-2.2902,-1.0363,-2.312;.6497,.8974,.5232;-3.9215,.9857,-3.357;-.5054,.2124,-.1136;-3.4293,-1.3687,-3.0402;-4.2442,-.3604,-3.5638;-2.4775,2.7918,-2.3657;-1.3515,-2.1419,-1.8978;1.0311,2.2269,.5372;1.5925,-1.1739,1.5769;2.1218,2.2536,1.4266;1.261,-1.742,2.8071;1.3927,-3.1182,2.9575;-5.4052,-.7059,-4.3188;2.116,-3.2052,.6746;1.8301,-3.8627,1.8681;-1.1422,-4.2897,-.7321;-.3156,1.4874,-1.6881;-4.5591,1.7595,-3.7672;-3.6662,-2.4079,-3.2301;-3.2552,3.4362,-2.7771;-2.389,2.9968,-1.2946;-1.5272,3.0748,-2.8329;.5706,3.0527,.0206;-2.8662,-3.0618,-.9177;1.1451,-3.5908,3.8996;2.4433,-3.7542,-.2012;1.9385,-4.9378,1.9421;-.3999,-4.6045,-1.4659;-1.8131,-5.1234,-.5238;-.6262,-4.0034,.1885; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyantraniliprole CONF81 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 79 35 16 16 14 14 14 14 14 14 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 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 2 2 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 1 24.5000000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1467 A 1291 A 1291 1911 1467 119 119 3318.5821697568 43 43 43 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 -0.0541435567 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.612698 0.000000 6.328424 4.066049 0.000000 7.894311 6.509185 3.134186 0.000000 5.994323 5.849879 2.288487 3.023075 0.000000 3.936483 3.045043 2.897256 4.571619 3.612022 0.000000 2.803824 3.357826 4.188535 5.790485 4.624967 1.352612 0.000000 9.171244 6.442459 3.124786 2.273910 4.036092 5.503897 6.851519 0.000000 5.930247 3.994019 3.314767 3.491148 4.291423 2.335806 3.277290 4.516018 0.000000 12.631590 11.446908 7.528102 6.860303 6.779618 10.131079 11.306867 6.150267 10.024541 0.000000 7.367342 6.835442 2.880308 3.036625 1.414726 4.905962 5.997491 3.596227 5.261733 5.365645 0.000000 7.859219 7.859987 4.064223 4.361634 2.412962 5.960750 6.915475 4.801391 6.591099 4.832527 1.409538 0.000000 8.398660 7.083633 3.031886 2.388881 2.463682 5.431456 6.666546 2.416040 5.226095 4.827548 1.406942 2.450985 0.000000 4.050774 3.966827 2.366158 4.124913 2.395881 1.366080 2.256313 5.142550 3.093023 9.067415 3.754146 4.683968 4.518866 0.000000 9.246318 8.943316 5.039006 5.006311 3.684312 7.227003 8.245712 5.073717 7.651783 3.498361 2.408826 1.391464 2.800311 5.996556 0.000000 5.484910 4.501713 1.226295 3.130332 1.360967 2.489297 3.657623 3.853266 3.335667 7.664269 2.468973 3.576632 3.094747 1.486255 4.773580 0.000000 9.706032 8.269280 4.255900 3.460629 3.723518 6.802050 8.040929 2.951912 6.529437 3.496275 2.416346 2.815087 1.392307 5.871233 2.426022 4.428795 0.000000 10.084400 9.125616 5.118683 4.650593 4.196307 7.591046 8.742248 4.317311 7.630851 2.583498 2.782161 2.425922 2.417060 6.498879 1.399609 5.119622 1.398122 0.000000 7.134659 8.036680 4.700996 5.417883 2.833571 6.021112 6.729764 6.099312 7.098403 5.984057 2.536579 1.505934 3.833049 4.659769 2.515854 3.951526 4.320906 3.806937 0.000000 8.351714 6.495535 2.766635 1.234228 2.950225 4.943806 6.246714 1.346073 4.157979 5.956097 2.548460 3.840428 1.508286 4.370733 4.303000 3.072733 2.494076 3.783782 5.082120 0.000000 2.957506 4.686659 3.619827 5.252349 3.058036 2.206599 2.276810 6.420116 4.222576 9.727767 4.430616 5.038991 5.458731 1.383219 6.421342 2.615902 6.754425 7.165312 4.588744 5.540118 0.000000 5.191673 2.745626 2.945519 4.258148 4.243024 1.429463 2.405934 4.945093 1.324720 10.265877 5.334445 6.571622 5.497027 2.507894 7.707822 3.029934 6.824551 7.820187 6.916310 4.655924 3.600220 0.000000 1.892241 4.306391 4.474070 6.102786 4.342161 2.113338 1.323202 7.289295 4.230579 11.072422 5.741342 6.432935 6.653279 2.196028 7.810995 3.666198 7.993041 8.500782 5.985424 6.514279 1.407608 3.471331 0.000000 5.886907 1.748916 3.484797 5.210274 5.255471 2.454683 3.157156 5.364050 2.394207 10.876179 6.223892 7.442325 6.270099 3.543576 8.502636 3.933269 7.505351 8.532578 7.828810 5.396403 4.578004 1.394981 4.314115 0.000000 7.178894 2.728508 4.272872 5.474815 6.173068 3.711908 4.425081 5.367319 2.787489 11.253284 6.976378 8.277070 6.757598 4.754320 9.217096 4.911952 7.892113 9.050257 8.845507 5.661937 5.878724 2.393008 5.633073 1.390615 0.000000 11.489770 10.393260 6.433490 5.833346 5.623552 8.991465 10.158112 5.252684 8.940279 1.156136 4.209517 3.726403 3.720214 7.916888 2.447081 6.521900 2.445003 1.427363 4.961846 4.935157 8.579574 9.162202 9.920923 9.812795 10.245727 0.000000 7.162420 4.471490 4.070799 3.821993 5.309641 3.568142 4.455464 4.480095 1.335790 10.389391 6.072374 7.460537 5.747839 4.359446 8.382596 4.378650 6.922651 8.155279 8.142934 4.446470 5.541130 2.283575 5.510359 2.723857 2.396367 9.367409 0.000000 7.744883 4.008778 4.527158 4.852891 6.194053 4.143783 4.958940 4.935010 2.394127 11.015112 6.905726 8.283392 6.514456 5.085422 9.159098 5.097851 7.614031 8.869538 8.986828 5.221650 6.284414 2.715019 6.139167 2.388071 1.390144 10.029583 1.392319 0.000000 9.505641 6.264297 3.775080 2.812603 5.044092 5.644516 6.950975 1.456168 4.164468 7.457470 4.876930 6.164727 3.794495 5.629633 6.514895 4.588737 4.369287 5.751526 7.389092 2.452665 6.985768 4.745352 7.624183 4.979160 4.627220 6.624257 3.710868 3.972130 0.000000 5.497356 6.309084 3.160496 3.626294 1.012141 3.768187 4.545047 4.956261 4.658271 7.279611 2.077981 2.655744 3.264584 2.483823 4.004929 2.034850 4.436339 4.729366 2.614282 3.780098 2.704133 4.624202 4.028543 5.755144 6.761026 6.134810 5.789253 6.773068 5.913725 0.000000 9.782166 9.789836 5.993337 6.063823 4.554609 8.083615 9.025343 6.134461 8.655507 3.475740 3.393828 2.144328 3.883626 6.803102 1.083365 5.672328 3.404475 2.152804 2.713464 5.385586 7.070895 8.660633 8.476737 9.452880 10.219494 2.664305 9.430533 10.207274 7.581552 4.733342 0.000000 10.538499 8.686956 4.806004 3.674388 4.607186 7.401668 8.690873 2.739894 6.831951 3.477480 3.400545 3.897472 2.148835 6.605956 3.405512 5.154486 1.082617 2.153500 5.403357 2.683930 7.598602 7.230739 8.770117 7.821043 8.023910 2.665715 7.022501 7.636569 4.018916 5.364476 4.295673 0.000000 7.942873 8.976308 5.681046 6.371940 3.908085 7.069930 7.735770 6.918011 8.183237 5.808657 3.435689 2.149321 4.599047 5.708340 2.604858 5.004884 4.815248 4.001427 1.090554 5.959243 5.551530 7.981864 6.926907 8.854053 9.871637 4.914977 9.212605 10.035575 8.266580 3.691197 2.343501 5.876009 0.000000 6.441379 7.265354 4.295132 5.637204 2.752195 5.457587 6.094622 6.195606 6.818215 6.688031 2.821057 2.155628 4.160608 4.116450 3.262845 3.563113 4.815242 4.456623 1.094112 5.276945 3.955452 6.441437 5.320248 7.252823 8.353136 5.652719 7.914374 8.651966 7.413730 2.594607 3.514825 5.881104 1.772338 0.000000 6.701605 8.241015 5.027436 5.391507 2.880292 5.903654 6.494915 6.462463 6.958360 6.641452 2.892337 2.161778 4.213678 4.554419 3.220545 4.078242 4.837978 4.440430 1.096135 5.302793 4.315232 6.872398 5.668583 7.923743 8.967047 5.616176 8.063113 9.027749 7.667957 2.301826 3.434504 5.898568 1.766235 1.764941 0.000000 3.276226 5.605985 4.131149 5.655022 3.057451 3.256245 3.312459 6.835923 5.164822 9.415603 4.295646 4.607567 5.508639 2.214500 5.988275 3.040280 6.702005 6.905047 3.879911 5.861623 1.077421 4.618461 2.240918 5.588464 6.883431 8.286636 6.478992 7.267936 7.577002 2.480910 6.506477 7.637754 4.755101 3.239195 3.541671 0.000000 9.528561 6.564947 3.253602 3.148163 4.294055 5.925971 7.275251 1.010467 5.222864 5.701836 3.683101 4.719254 2.525557 5.487552 4.842063 4.115864 2.772869 4.024669 6.042508 2.025136 6.728815 5.446790 7.657001 5.714054 5.758366 4.854257 5.232446 5.518855 2.124744 5.272064 5.850676 2.532741 6.769996 6.089000 6.566513 7.076684 0.000000 7.874429 2.876846 5.020131 6.407053 7.061407 4.599455 5.211450 6.019085 3.870150 11.868077 7.805105 9.072927 7.543916 5.638297 9.963574 5.770144 8.603775 9.756160 9.649625 6.476294 6.720516 3.381842 6.420809 2.150601 1.082706 10.898239 3.390046 2.161110 5.212790 7.690549 10.951927 8.682220 10.645224 9.103106 9.843707 7.714498 6.291057 0.000000 7.853800 5.554138 4.711691 3.668490 5.665853 4.395558 5.263422 4.530487 2.059824 10.357495 6.306351 7.699849 5.852160 5.037808 8.540245 4.943258 6.945392 8.218726 8.470494 4.458516 6.189791 3.247098 6.232701 3.807359 3.389017 9.372586 1.084164 2.160910 3.663900 6.107122 9.599545 6.950705 9.529427 8.373907 8.326238 7.063285 5.402204 4.304478 0.000000 8.790916 4.881055 5.412854 5.435597 7.101313 5.225568 6.018132 5.316929 3.365165 11.466051 7.698424 9.090953 7.155433 6.142025 9.874568 6.059928 8.147130 9.460075 9.889622 5.778041 7.357353 3.797416 7.212164 3.379363 2.154056 10.537427 2.154048 1.083048 4.130626 7.716376 10.939343 8.035204 10.925634 9.600061 9.950553 8.331354 5.897750 2.505193 2.499820 0.000000 9.705407 6.863650 4.399523 2.620117 5.336483 5.922947 7.175884 2.095073 4.151178 7.774963 5.209834 6.514538 4.125577 5.943827 6.872202 5.004160 4.703829 6.098483 7.734997 2.675108 7.261442 4.999759 7.858671 5.404720 4.998914 6.956300 3.587395 4.079069 1.090208 6.096519 7.943227 4.313430 8.632737 7.859041 7.881042 7.860268 2.960267 5.674848 3.225876 4.146550 0.000000 10.469413 6.833347 4.581872 3.832220 5.966660 6.576714 7.879766 2.080667 5.123245 7.554857 5.664563 6.865911 4.486564 6.588768 7.056398 5.508968 4.800243 6.151226 8.153753 3.315140 7.952541 5.622267 8.585309 5.654993 5.139782 6.842427 4.533584 4.536897 1.090231 6.877571 8.089152 4.258160 8.967934 8.176966 8.521996 8.533880 2.348280 5.537746 4.482814 4.493304 1.775966 0.000000 8.810013 5.255640 3.340583 3.086384 4.958087 4.885681 6.155648 2.112814 3.401590 8.247153 5.070070 6.414843 4.221942 5.075235 6.951275 4.228298 5.022354 6.359326 7.491705 2.888581 6.456429 3.854406 6.945087 3.941108 3.539302 7.350368 2.897070 2.978956 1.093520 5.810956 8.020389 4.845011 8.429374 7.369494 7.748672 7.158850 2.669846 4.132798 3.104149 3.244363 1.774764 1.780606 0.000000 C19H14BrClN6O2 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 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6172,-2.7912,-.3574;-3.0419,1.9111,2.271;.5602,.6279,.8887;1.9775,1.2918,-1.8268;1.1644,-1.2089,-.3353;-2.1317,.2516,-.1143;-3.3663,-.2842,-.2489;2.9303,2.4122,-.0926;-1.3911,2.0823,-1.3618;7.8669,-1.1729,.6839;2.5652,-1.1651,-.1417;3.2116,-2.3725,.1916;3.2927,.031,-.2817;-1.1593,-.7051,-.0414;4.5885,-2.3584,.3918;.2615,-.3504,.2123;4.6663,.025,-.0544;5.3151,-1.1673,.2807;2.4305,-3.6508,.3457;2.6523,1.2971,-.7934;-1.7989,-1.9297,-.1097;-1.9558,1.6648,-.2386;-3.1596,-1.5911,-.2321;-2.3607,2.5254,.7819;-2.1814,3.8929,.6046;6.7251,-1.1706,.5023;-1.1998,3.3943,-1.5239;-1.5896,4.3341,-.5733;2.3281,3.6985,-.4141;.7997,-1.9973,-.8548;5.1006,-3.2771,.6514;5.2379,.9371,-.1701;3.0782,-4.4605,.6834;1.6201,-3.5304,1.0709;1.9772,-3.9591,-.6035;-1.3585,-2.9106,-.0407;3.3488,2.3026,.8206;-2.4859,4.5883,1.3766;-.72,3.6994,-2.447;-1.4253,5.3905,-.7465;2.3567,3.8625,-1.4915;2.8973,4.4853,.0814;1.2878,3.741,-.08; 0.1817862 0.0822433 0.0617451 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= 1291 RedAO= T EigKep= 1.06D-06 NBF= 1291 NBsUse= 1284 1.00D-06 EigRej= 8.13D-07 NBFU= 1284 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= 1408 1408 1408 1408 1408 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18651317201 -4246.27436151961 -0.087848347608 -4246.27430788764 0.000053631973 -4246.27478638386 -0.000478496222 -4246.27485694731 -0.000070563443 -4246.27486293547 -0.000005988160 -4246.27486398170 -0.000001046238 -4246.27486403057 -0.000000048871 -4246.27486404265 -0.000000012073 -4246.27486404382 -0.000000001174 -4246.27486404398 -0.000000000156 -4246.27486404397 0.000000000010 -4246.27486404417 -0.000000000200 -4246.27486404392 0.000000000246 -4246.27486404 14 4.236630349259e+03 -1.670651900343e+04 4.905084559997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411248754 LenY= 1409095198 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. PT63041.500S 2024-08-23T10:18:02.000 -482.84321 -101.56850 -62.49613 -56.31640 -56.31252 -56.31243 -19.11878 -19.09953 -14.42006 -14.36930 -14.36223 -14.34358 -14.33697 -14.32499 -10.30879 -10.28448 -10.27436 -10.26129 -10.25931 -10.24668 -10.24273 -10.22745 -10.22613 -10.22209 -10.21012 -10.21003 -10.20870 -10.20502 -10.20139 -10.19773 -10.19771 -10.19409 -10.17322 -9.48328 -8.70725 -7.24730 -7.23849 -7.23797 -6.53788 -6.52608 -6.52580 -2.64900 -2.64556 -2.64535 -2.63588 -2.63588 -1.09031 -1.06750 -1.04571 -0.98036 -0.96554 -0.92993 -0.92602 -0.89255 -0.88492 -0.87783 -0.82869 -0.81505 -0.80446 -0.79834 -0.79274 -0.75080 -0.72189 -0.70552 -0.69431 -0.66905 -0.65037 -0.64159 -0.63694 -0.61481 -0.59569 -0.58686 -0.58235 -0.56093 -0.53857 -0.53015 -0.51744 -0.51171 -0.50727 -0.49595 -0.47442 -0.47335 -0.46996 -0.46095 -0.45692 -0.44885 -0.44502 -0.43903 -0.43693 -0.42959 -0.42635 -0.42343 -0.42053 -0.41621 -0.40708 -0.40353 -0.39437 -0.39296 -0.38905 -0.38242 -0.37980 -0.36870 -0.35786 -0.35229 -0.34488 -0.33773 -0.32969 -0.31840 -0.30959 -0.30758 -0.29922 -0.29286 -0.28381 -0.28071 -0.27431 -0.27091 -0.26499 -0.26152 -0.25578 -0.07619 -0.05808 -0.05042 -0.04279 -0.03863 -0.01891 -0.00471 -0.00280 0.00336 0.00520 0.00831 0.01139 0.01734 0.02031 0.02123 0.02437 0.02961 0.03621 0.03781 0.04088 0.04350 0.04481 0.04864 0.05173 0.05191 0.05457 0.05652 0.05950 0.06240 0.06762 0.06918 0.07213 0.07440 0.07584 0.08079 0.08520 0.08812 0.09119 0.09278 0.09843 0.09955 0.10288 0.10675 0.10738 0.11073 0.11491 0.11633 0.12028 0.12445 0.12488 0.12815 0.13020 0.13329 0.13584 0.13684 0.14101 0.14218 0.14346 0.14945 0.15093 0.15305 0.15840 0.16129 0.16504 0.16636 0.16730 0.17002 0.17219 0.17347 0.17431 0.17745 0.17963 0.18150 0.18373 0.18614 0.18747 0.18963 0.19439 0.19552 0.19751 0.19866 0.20149 0.20317 0.20761 0.20980 0.21242 0.21563 0.21818 0.22017 0.22295 0.22369 0.22560 0.22707 0.23014 0.23229 0.23617 0.23719 0.23883 0.24064 0.24461 0.24504 0.24661 0.24896 0.25162 0.25315 0.25490 0.25960 0.25976 0.26100 0.26170 0.26446 0.26550 0.26940 0.27158 0.27574 0.27732 0.27943 0.28191 0.28394 0.28536 0.28773 0.29050 0.29449 0.29570 0.29717 0.29982 0.30111 0.30529 0.30782 0.31172 0.31251 0.31443 0.31626 0.31799 0.32236 0.32557 0.33122 0.33412 0.33687 0.33931 0.34123 0.34820 0.34956 0.35213 0.35424 0.35765 0.36048 0.36264 0.36435 0.36734 0.37051 0.37463 0.37802 0.38068 0.38485 0.38683 0.38975 0.39633 0.39752 0.39890 0.40371 0.40658 0.40875 0.41330 0.41900 0.42200 0.42344 0.42881 0.43275 0.43434 0.43639 0.43788 0.44062 0.44424 0.44833 0.45217 0.45471 0.45807 0.46016 0.46176 0.46826 0.47165 0.47690 0.48235 0.48475 0.48515 0.48712 0.48829 0.49171 0.49363 0.50359 0.50689 0.51047 0.51107 0.51369 0.51658 0.52163 0.52443 0.52644 0.52930 0.53038 0.53152 0.53671 0.53941 0.53992 0.54486 0.54721 0.55024 0.55141 0.55509 0.55951 0.56661 0.56735 0.57429 0.57573 0.57655 0.58202 0.58556 0.58808 0.59162 0.59460 0.59572 0.59966 0.60187 0.60370 0.61086 0.61240 0.61394 0.61664 0.62421 0.62539 0.63137 0.63197 0.63361 0.63504 0.63972 0.64044 0.64414 0.65176 0.65391 0.65433 0.65690 0.66012 0.66287 0.66414 0.67049 0.67214 0.67460 0.67777 0.68213 0.68306 0.68822 0.69169 0.69502 0.69975 0.70412 0.70736 0.71265 0.71459 0.71727 0.72183 0.72458 0.73139 0.73420 0.73484 0.73741 0.74109 0.74407 0.74575 0.75030 0.75138 0.76130 0.76236 0.76385 0.76758 0.77327 0.77582 0.78002 0.78562 0.78798 0.79393 0.79555 0.79785 0.79918 0.80475 0.81038 0.81149 0.81447 0.82092 0.82211 0.82698 0.83443 0.83907 0.84176 0.84515 0.85078 0.85418 0.85747 0.86363 0.86988 0.87370 0.88133 0.88190 0.88608 0.89435 0.89803 0.90004 0.90663 0.91135 0.91601 0.92153 0.92792 0.93146 0.93569 0.93782 0.94044 0.94619 0.94917 0.95653 0.95921 0.96365 0.96695 0.96902 0.98073 0.98507 0.98923 0.99095 0.99765 0.99861 1.00359 1.01096 1.01203 1.01871 1.02210 1.03442 1.04111 1.04300 1.04962 1.05229 1.05565 1.05753 1.06140 1.06656 1.07135 1.07693 1.07838 1.08428 1.09093 1.09421 1.09778 1.09872 1.10130 1.10390 1.11277 1.11378 1.11781 1.12006 1.12333 1.12898 1.13453 1.13644 1.14301 1.14610 1.15132 1.15435 1.15766 1.15977 1.16228 1.16768 1.16981 1.17564 1.18224 1.18665 1.19167 1.19972 1.20375 1.21010 1.21277 1.21558 1.22036 1.22139 1.22585 1.23263 1.23605 1.23889 1.24151 1.24958 1.25186 1.25869 1.26095 1.26436 1.26749 1.27241 1.27389 1.27742 1.28240 1.28589 1.28852 1.29175 1.29275 1.29867 1.30013 1.30527 1.31134 1.31355 1.31816 1.32093 1.32705 1.33260 1.33741 1.34026 1.34312 1.34673 1.35108 1.35740 1.36416 1.36846 1.36860 1.37612 1.37833 1.38079 1.38855 1.39490 1.39573 1.40275 1.40863 1.41309 1.41561 1.41894 1.42150 1.42857 1.43438 1.43757 1.44534 1.45027 1.45110 1.45573 1.45975 1.46120 1.46168 1.46675 1.47420 1.47629 1.48385 1.48900 1.49201 1.49571 1.49973 1.50570 1.50780 1.51255 1.51630 1.51770 1.52762 1.53436 1.53816 1.54105 1.54519 1.54909 1.55031 1.55903 1.56554 1.56881 1.57632 1.58103 1.58359 1.58642 1.59419 1.60195 1.60826 1.61283 1.61535 1.62271 1.63303 1.63316 1.63647 1.64169 1.65052 1.65425 1.65967 1.66448 1.66756 1.67619 1.67922 1.69026 1.69172 1.69415 1.70498 1.71303 1.71940 1.73080 1.73206 1.74410 1.75231 1.75584 1.75722 1.76703 1.77775 1.78859 1.79312 1.79769 1.80450 1.81031 1.81164 1.81843 1.82696 1.83015 1.83519 1.84890 1.85164 1.85668 1.86274 1.87090 1.88148 1.89615 1.90132 1.90721 1.90992 1.91658 1.92319 1.92766 1.94246 1.94852 1.95552 1.96255 1.97697 1.98499 1.99322 1.99738 2.00596 2.01086 2.01456 2.02233 2.03060 2.03724 2.04520 2.05047 2.05108 2.05869 2.07283 2.07802 2.08081 2.08366 2.08936 2.09244 2.09646 2.10051 2.11180 2.11705 2.12069 2.13080 2.13786 2.14366 2.14609 2.15316 2.15597 2.16231 2.17149 2.18045 2.18469 2.18746 2.19842 2.20274 2.20791 2.21578 2.22118 2.24088 2.24835 2.25967 2.27036 2.27834 2.29722 2.29991 2.31038 2.31552 2.32599 2.32732 2.33926 2.34019 2.35158 2.36092 2.37740 2.38112 2.38835 2.39290 2.40721 2.40941 2.41633 2.42437 2.43653 2.44124 2.45170 2.45521 2.46475 2.48038 2.48548 2.50103 2.50845 2.51910 2.52019 2.52831 2.53969 2.56127 2.56400 2.57221 2.58976 2.59643 2.60501 2.61304 2.62270 2.62980 2.63754 2.64422 2.65487 2.66683 2.67616 2.68467 2.69281 2.69551 2.70267 2.71664 2.72111 2.73646 2.74085 2.74490 2.75325 2.76980 2.77309 2.78597 2.79009 2.80029 2.80705 2.80998 2.81281 2.81418 2.82629 2.83146 2.83427 2.84178 2.84644 2.84948 2.86189 2.87202 2.88280 2.88798 2.89104 2.89576 2.90507 2.90757 2.91257 2.92154 2.92879 2.93313 2.94057 2.94412 2.94882 2.95214 2.95981 2.96498 2.97792 2.98198 2.98486 2.98623 2.99076 2.99461 2.99671 3.00408 3.01127 3.01414 3.01983 3.02349 3.03150 3.03617 3.04281 3.05202 3.05987 3.06193 3.07230 3.08375 3.09357 3.09556 3.10726 3.11740 3.12144 3.13692 3.14076 3.14619 3.15685 3.16040 3.17119 3.17215 3.18395 3.19089 3.20218 3.20400 3.21031 3.21495 3.21770 3.22514 3.23770 3.24582 3.24760 3.25344 3.25595 3.26656 3.27167 3.27439 3.28830 3.29611 3.29973 3.30584 3.31444 3.31665 3.32454 3.32726 3.33296 3.33996 3.34155 3.35029 3.35235 3.35343 3.36681 3.37144 3.37765 3.38136 3.38718 3.39133 3.40060 3.40217 3.41563 3.41728 3.43431 3.44112 3.44716 3.45144 3.45645 3.45925 3.47729 3.47774 3.48297 3.48785 3.49391 3.50251 3.50668 3.51471 3.53238 3.53632 3.54002 3.54482 3.55324 3.56326 3.56883 3.57742 3.58609 3.58720 3.59820 3.60587 3.61444 3.62031 3.63385 3.63745 3.64288 3.64879 3.65696 3.66074 3.66570 3.66925 3.67476 3.68196 3.68847 3.69445 3.71212 3.71504 3.71871 3.72967 3.73255 3.75181 3.76008 3.76569 3.77154 3.77554 3.78069 3.80909 3.83470 3.83766 3.84402 3.85496 3.85878 3.87137 3.88448 3.89008 3.89801 3.90383 3.90515 3.91330 3.92279 3.92803 3.93611 3.94833 3.95898 3.97026 3.98052 3.98709 4.00561 4.01105 4.03154 4.04198 4.04604 4.05683 4.06450 4.08625 4.09351 4.09977 4.10686 4.11838 4.12556 4.13058 4.13592 4.15540 4.15781 4.16022 4.17037 4.17704 4.20162 4.21025 4.21620 4.22541 4.22827 4.24121 4.24358 4.25085 4.25640 4.26870 4.27428 4.28385 4.28837 4.29611 4.30264 4.30809 4.31419 4.32086 4.32689 4.33109 4.34072 4.34727 4.35074 4.35593 4.36410 4.36850 4.37015 4.37348 4.38674 4.39446 4.39957 4.40380 4.41207 4.42243 4.43313 4.44651 4.45188 4.45552 4.46454 4.46849 4.47071 4.48127 4.48451 4.48729 4.50187 4.50984 4.51854 4.52868 4.53149 4.53747 4.54246 4.55531 4.56398 4.56914 4.58497 4.59054 4.60516 4.62168 4.62613 4.63055 4.63904 4.64326 4.65902 4.67053 4.69647 4.71601 4.73546 4.74358 4.74647 4.76052 4.76898 4.77921 4.79129 4.81471 4.83461 4.84110 4.85039 4.87392 4.88475 4.89963 4.91496 4.94376 4.95724 4.97665 4.99171 5.00576 5.01588 5.02755 5.03371 5.06584 5.07414 5.10464 5.11383 5.14628 5.15579 5.17348 5.17976 5.19507 5.20213 5.21062 5.21974 5.23437 5.26981 5.27922 5.28659 5.32312 5.34045 5.35871 5.37890 5.40615 5.41314 5.45421 5.46857 5.48250 5.50107 5.54743 5.59748 5.62319 5.62775 5.65831 5.66541 5.66669 5.67584 5.69819 5.72440 5.76190 5.77889 5.78447 5.79609 5.80998 5.82198 5.83630 5.84087 5.85817 5.87627 5.90915 5.91437 5.94989 5.95290 5.98016 6.02434 6.05727 6.09413 6.12760 6.14028 6.15170 6.26715 6.30475 6.32276 6.33867 6.37103 6.40896 6.44476 6.53158 6.53787 6.63736 6.78167 6.88751 6.90103 6.95642 6.98995 7.00421 7.01388 7.09238 7.09352 7.11621 7.12344 7.13475 7.14982 7.16331 7.17593 7.19904 7.20218 7.20805 7.24667 7.25302 7.27724 7.28802 7.29187 7.30750 7.30976 7.31662 7.33001 7.34701 7.36016 7.36796 7.37414 7.38033 7.39841 7.41223 7.41537 7.42123 7.43593 7.44541 7.45410 7.47100 7.47508 7.48056 7.50111 7.50574 7.51782 7.54144 7.56413 7.57173 7.58043 7.59048 7.61237 7.61693 7.61961 7.63836 7.66813 7.68479 7.69750 7.70836 7.71995 7.72777 7.73561 7.75602 7.76366 7.78145 7.79364 7.85418 7.86306 7.88414 7.88802 7.94377 7.95877 7.96592 7.97971 7.98168 8.00759 8.03916 8.05258 8.06319 8.07386 8.08420 8.08558 8.09751 8.12223 8.13985 8.18389 8.20489 8.22152 8.22647 8.28218 8.30803 8.35151 8.35907 8.36558 8.38599 8.41967 8.46067 8.48123 8.55296 8.62214 8.65433 8.69221 8.73506 8.74532 8.76855 8.77465 8.80656 8.89888 9.02959 9.37627 10.11475 10.19541 10.20835 10.20957 10.40626 10.41714 10.42736 10.50142 10.51701 10.52406 10.63084 10.65816 10.68990 10.72070 10.76879 10.79965 10.84800 10.85662 10.87313 10.92696 10.94487 11.05149 11.17091 11.18281 11.20647 11.24182 11.33761 11.38491 11.45731 11.55538 12.20715 14.45753 14.49189 14.52018 14.54855 14.71156 14.71162 14.84890 14.88250 15.12642 15.13853 24.24747 24.25317 24.37597 24.44708 24.57639 24.90654 24.92921 25.06920 25.15674 25.19252 25.20575 25.24107 25.26624 25.37432 25.39450 25.39709 25.47895 25.67294 25.75396 26.20219 27.14909 28.49810 36.16079 36.17412 36.19246 36.22394 36.36768 37.03413 48.25402 50.46182 50.48424 216.13314 289.79530 289.93095 290.407371021 .12320 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 43 Br Cl O O N N N N N N 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 H -0.066507 -0.569010 -0.719860 -0.825100 -0.892296 -0.074711 -0.827769 -0.761761 -0.915895 -1.125783 0.143725 0.528021 0.133035 0.761921 -0.512622 0.968367 -0.405370 0.830984 -0.520188 0.946327 -0.586449 -0.137998 0.114027 1.494633 -0.186567 0.644767 0.043524 -0.005774 -0.147620 0.288426 0.161393 0.177105 0.147075 0.183720 0.189027 0.203158 0.262221 0.170426 0.167828 0.162310 0.165378 0.148523 0.245362 -0.00000 -0.4417 1.3509 1.6835 2.2032 -259.0738 -128.0486 -197.4741 -0.7148 -1.3633 2.9409 -64.2083 66.8169 -2.6086 -0.7148 -1.3633 2.9409 -700.7781 54.8479 8.0562 -27.0042 81.4188 -38.4316 -69.9498 -22.3803 -4.8718 12.3346 -19408.0259 -4774.8478 -1098.7318 1289.0955 -528.2047 180.0289 -3.5596 19.2599 43.2137 -2931.3426 -2496.2074 -1113.6350 107.9227 25.9795 139.8831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 ALCAMI 2024-08-23T00:00:00.000 0 Single Point Cyantraniliprole CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.274864 RMSD=1.244e-09 Dipole=-0.2814204,-0.3669863,0.7331248 Quadrupole=-26.0175311,40.8246275,-14.8070964,-12.6948505,-19.728433,-23.4416134 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 3.1295470302 3.7720506526 1.9358089601 0 0.6546073182 -0.7650519128 4.1248163482 0 -1.0893035175 -0.7055834612 0.4522155441 0 -0.1542250881 -2.0996929723 -2.1945203473 0 -0.8569880415 0.7106873687 -1.3303055078 0 1.4905568165 0.2374133259 1.3737188863 0 2.4119550101 1.0616424673 1.922564942 0 -1.9238242852 -3.1812589044 -1.2621040496 0 2.0089635426 -1.8808479595 0.5369327542 0 -6.346800815 -0.9857411214 -4.9285415577 0 -1.987232981 0.3188413263 -2.085588575 0 -2.8007368599 1.3418972686 -2.6131920173 0 -2.2901531104 -1.0363200557 -2.3120037306 0 0.6496562438 0.8974406442 0.5231758905 0 -3.921485812 0.9856917523 -3.3569730174 0 -0.505372248 0.2123656929 -0.1136409385 0 -3.4293315866 -1.3686766587 -3.0402422061 0 -4.2442121697 -0.3604060075 -3.5637919846 0 -2.4775308166 2.791769303 -2.3657115954 0 -1.3515091894 -2.1418973524 -1.8977889192 0 1.031119839 2.2269461214 0.5372043629 0 1.5924568675 -1.1738593349 1.5769195163 0 2.1217961056 2.2535813714 1.4266287831 0 1.261048056 -1.7420466625 2.8070837945 0 1.392657456 -3.1182235967 2.9575038077 0 -5.4051987149 -0.7059468279 -4.3188267028 0 2.1159769031 -3.2052119099 0.6745635995 0 1.8300892677 -3.8627409215 1.8680779377 0 -1.1421951884 -4.2896826587 -0.7321261702 0 -0.3155951501 1.4874325973 -1.6880621689 0 -4.559123614 1.7595005501 -3.7672388696 0 -3.6661542216 -2.4078652236 -3.2301408563 0 -3.2551603863 3.4362224747 -2.7771485879 0 -2.3890203391 2.9967717789 -1.2946278892 0 -1.5271886797 3.0748440176 -2.8328628702 0 0.5706216461 3.0527047295 0.0205803685 0 -2.8662491535 -3.0617850745 -0.9177138932 0 1.1450721696 -3.5908224445 3.8996314509 0 2.4432632391 -3.7542058243 -0.2011655253 0 1.9385082414 -4.9378057474 1.9420597582 0 -0.3999178421 -4.6044551105 -1.4659486929 0 -1.8131274265 -5.1233864951 -0.5238216507 0 -0.6262295513 -4.0033899039 0.1885268057