Gaussian 16 GINC-HORCAJUELO ALCAMI Optimization Oxazosulfyl CONF15 water EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 107 107 676 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H11F3N2O5S2)] C1[X(C15H11F3N2O5S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 409.2961095999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4599,-1.511,.853;-4.3465,.7719,-.3287;-6.0083,-.84,.8531;-4.3823,-1.8307,-.1648;-4.0283,-.8259,1.7127;1.33,.3557,-1.2579;4.1157,-1.9217,2.093;1.9983,-1.54,.7993;-4.5808,1.8436,.6231;-5.1103,.6877,-1.5614;.7405,1.3946,.6259;3.5608,2.4141,-.0884;4.0019,.1509,.5016;3.144,1.1704,.1068;-.3974,.9949,-.0494;4.1263,-2.4837,-.4901;-2.6305,.6132,-.659;-.0177,.3471,-1.2204;1.6979,.9762,-.1133;-1.7363,1.1414,.2628;-2.2394,-.0371,-1.8377;-.8989,-.1807,-2.142;5.3464,.4401,.6921;3.5584,-2.1194,-1.8444;-4.7159,-.7956,.5859;5.7797,1.7313,.4664;4.8476,2.6823,.0835;5.2099,-2.3611,-.4517;3.897,-3.5169,-.2171;-2.0507,1.6462,1.1661;-2.9763,-.4265,-2.526;-.5726,-.6752,-3.0458;6.0465,-.3205,1.012;3.781,-1.0899,-2.1226;2.4833,-2.2786,-1.8925;4.0204,-2.7648,-2.5905;6.8175,2.0013,.5955;5.1514,3.7062,-.091; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461653/Gau-3506288.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461653/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Oxazosulfyl CONF15 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 4 5 6 6 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 20 21 21 22 23 23 24 24 24 26 26 27 7 8 13 16 9 10 17 25 25 25 25 18 19 15 19 14 27 14 23 19 18 20 24 28 29 20 21 22 30 22 31 32 26 33 34 35 36 27 37 38 1.4617 1.4629 1.783 1.7872 1.4524 1.4525 1.7547 1.852 1.3204 1.3214 1.3204 1.3483 1.353 1.3822 1.2799 1.3261 1.3257 1.3897 1.3884 1.4756 1.3911 1.3826 1.5131 1.0912 1.093 1.3886 1.4019 1.38 1.0814 1.3821 1.0809 1.0806 1.3805 1.0821 1.0894 1.0878 1.0893 1.3856 1.0801 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 13 9 9 9 10 10 17 18 15 14 1 1 14 12 12 13 11 11 18 1 1 1 24 24 28 2 2 20 6 6 15 6 6 11 15 15 17 17 17 22 18 18 21 13 13 26 16 16 16 34 34 35 2 2 2 3 3 4 23 23 27 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 6 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 8 13 16 13 16 16 10 17 25 17 25 25 19 19 27 14 23 23 13 19 19 18 20 20 24 28 29 28 29 29 20 21 21 15 22 22 11 14 14 17 30 30 22 31 31 21 32 32 26 33 33 34 35 36 35 36 36 3 4 5 4 5 5 27 37 37 26 38 38 118.2807 107.0221 108.498 108.3624 109.5215 104.2344 120.9378 110.3534 105.5874 110.4424 105.3785 102.2063 104.5455 103.8342 118.4052 123.5128 117.4834 118.9451 122.4005 114.1724 123.4218 108.7361 131.015 120.2488 113.6792 106.4214 104.3977 112.155 111.865 107.8038 118.0616 118.2318 123.7065 107.055 128.4735 124.4705 115.7976 116.9348 127.1511 115.6826 121.3057 123.009 120.2615 120.8167 118.92 115.6293 122.7367 121.634 118.4452 121.3708 120.1838 112.2976 112.0379 108.1308 109.2038 107.3616 107.5858 108.8769 109.394 109.6967 109.6165 109.6483 109.5928 118.4243 121.0551 120.5165 123.3667 116.2943 120.3389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 8 8 16 16 7 7 7 8 8 8 13 13 13 9 9 10 10 25 25 9 9 9 10 10 10 17 17 17 19 19 18 18 19 19 15 15 27 27 14 14 1 1 23 23 1 1 14 14 12 12 13 13 11 11 20 20 11 11 18 18 1 1 1 28 28 28 29 29 29 2 2 21 21 2 2 20 20 6 6 15 15 17 17 31 31 13 13 33 33 23 23 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 26 26 26 26 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 18 18 19 19 15 15 19 19 14 14 27 27 14 14 14 14 23 23 23 23 19 19 19 19 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 14 23 14 23 14 23 24 28 29 24 28 29 24 28 29 20 21 20 21 20 21 3 4 5 3 4 5 3 4 5 15 22 11 14 18 20 6 14 13 19 26 38 12 19 12 19 26 33 26 33 6 11 6 11 6 22 6 22 17 30 17 30 34 35 36 34 35 36 34 35 36 15 30 15 30 22 31 22 31 21 32 21 32 18 32 18 32 27 37 27 37 12 38 12 38 -134.879 42.2999 -6.292 170.8868 110.2877 -72.5335 -178.0487 -54.0938 59.7821 51.5086 175.4635 -70.6607 -64.2618 59.6931 173.5689 20.3992 -159.5159 156.7411 -23.174 -91.5312 88.5537 67.2377 -172.9922 -52.7522 -61.8334 57.9366 178.1767 -177.3081 -57.5381 62.702 1.0989 -179.2627 -1.8839 -178.2444 -0.9379 178.9485 1.7665 177.6949 0.9627 -179.847 -0.4843 179.6145 176.7586 -2.3563 -0.3814 -179.4962 -177.9965 1.8636 -0.6844 179.1757 104.643 -71.245 -76.1761 107.9358 -0.1369 -179.7935 179.9623 0.3057 179.8449 0.4262 -0.2795 -179.6983 61.932 -61.4031 -179.7968 -58.8558 177.8092 59.4155 179.8712 56.5361 -61.8576 -179.6873 -0.2796 0.2228 179.6305 179.7429 0.2419 -0.1671 -179.668 -179.8107 0.1462 -0.2301 179.7269 0.1543 -179.8031 179.6646 -0.2928 1.1248 -179.6008 -178.737 0.5374 -0.5681 179.3293 -179.8466 0.0508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 703 A 676 A 1088 703 2963.2919109752 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 676 RedAO= T EigKep= 1.40D-06 NBF= 676 NBsUse= 672 1.00D-06 EigRej= 8.40D-07 NBFU= 672 Berny optimization. local minimum Step number 13 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00305 0.00430 0.00536 0.00792 0.00939 0.01688 0.01724 0.02126 0.02143 0.02173 0.02233 0.02243 0.02293 0.02308 0.02309 0.02319 0.02329 0.02342 0.02416 0.02437 0.02527 0.02796 0.03259 0.03734 0.03889 0.04724 0.05541 0.05990 0.08286 0.08741 0.08820 0.08857 0.08951 0.09007 0.09399 0.11540 0.12218 0.13240 0.15407 0.15860 0.15971 0.15991 0.15999 0.16001 0.16012 0.16019 0.16071 0.17795 0.18388 0.20070 0.22076 0.22430 0.22523 0.23111 0.23480 0.23577 0.24088 0.24377 0.24773 0.24940 0.24973 0.25013 0.25065 0.25117 0.25514 0.25674 0.26575 0.28288 0.29364 0.30276 0.30960 0.34471 0.34682 0.34931 0.34946 0.35136 0.35428 0.35746 0.35765 0.35857 0.35917 0.35925 0.35995 0.37262 0.40101 0.44154 0.44927 0.45674 0.46271 0.46822 0.47304 0.48323 0.48571 0.49466 0.50376 0.51694 0.55333 0.58630 0.59462 0.60074 0.60971 0.61926 0.69495 0.81878 0.89708 0.93539 0.94836 -1.63987558e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.79497 2.79150 3.42608 3.42209 2.76996 2.77075 3.35475 3.59854 2.51801 2.51759 2.51723 2.57926 2.59812 2.63954 2.43709 2.53077 2.52824 2.64410 2.63377 2.79689 2.64667 2.62344 2.87122 2.06356 2.06634 2.63680 2.66009 2.61673 2.04435 2.62552 2.04466 2.04360 2.62089 2.04639 2.06208 2.06005 2.06406 2.62971 2.04503 2.04832 2.05552 1.86339 1.87954 1.89303 1.92360 1.83575 2.10517 1.92856 1.83439 1.93146 1.83331 1.79984 1.81987 1.81866 2.06398 2.16322 2.03557 2.08323 2.12881 1.99674 2.15762 1.89664 2.28861 2.09793 1.98466 1.82300 1.79842 1.97281 1.97054 1.90072 2.05398 2.05987 2.16900 1.87308 2.23552 2.17455 2.01613 2.03801 2.22809 2.01345 2.13168 2.13803 2.09200 2.09918 2.09199 2.01942 2.13457 2.12920 2.06704 2.10703 2.10901 1.94737 1.94677 1.88314 1.90325 1.88815 1.89344 1.89395 1.91745 1.91756 1.91178 1.91203 1.91097 2.06742 2.11234 2.10331 2.15553 2.02565 2.10200 -2.42800 0.66136 -0.19655 2.89281 1.86132 -1.33250 -3.09641 -0.93786 1.04784 0.92326 3.08181 -1.21567 -1.11384 1.04472 3.03042 0.33602 -2.83231 2.71367 -0.45466 -1.61678 1.49808 1.07391 -3.11954 -1.01618 -1.16403 0.92570 3.02906 3.09513 -1.09832 1.00504 0.01619 -3.13397 -0.02747 -3.12563 -0.01362 3.12774 0.02573 3.11834 0.02228 -3.12483 -0.00207 3.13950 3.06634 -0.06922 -0.02168 3.12594 -3.09138 0.03504 0.00050 3.12692 1.93518 -1.15690 -1.21204 1.97907 -0.00224 -3.13565 3.13955 0.00614 3.13580 0.00130 -0.00604 -3.14054 1.08226 -1.05116 -3.12911 -0.99251 -3.12593 1.07931 3.12333 0.98991 -1.08804 3.11792 -0.03079 0.00489 3.13937 -3.11621 0.03138 -0.00326 -3.13886 -3.13578 0.00445 -0.00412 3.13611 0.00255 -3.13768 3.13818 -0.00206 0.01828 -3.13917 -3.10812 0.01762 -0.01839 3.12322 3.13897 -0.00260 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00007 -0.00001 -0.00010 0.00001 -0.00009 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00008 0.00005 0.00008 0.00004 0.00008 0.00004 -0.00010 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00001 -0.00001 0.00000 -0.00007 -0.00002 -0.00004 0.00001 0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00009 -0.00001 0.00001 0.00008 0.00006 -0.00001 -0.00003 0.00010 0.00002 0.00009 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00004 -0.00006 -0.00000 -0.00001 0.00006 0.00005 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00005 0.00004 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00005 0.00006 0.00005 0.00010 0.00008 0.00010 0.00008 0.00010 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00007 0.00007 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00008 0.00011 0.00012 0.00015 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 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 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00006 0.00003 -0.00008 0.00006 -0.00005 0.00007 0.00007 0.00006 0.00011 0.00010 0.00009 0.00007 0.00007 0.00006 0.00019 0.00013 0.00018 0.00012 0.00018 0.00012 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00005 -0.00003 -0.00005 0.00002 0.00007 -0.00001 0.00002 0.00002 0.00001 -0.00010 -0.00013 0.00001 -0.00002 0.00008 0.00008 -0.00002 -0.00002 0.00018 0.00013 0.00021 0.00016 0.00002 0.00000 0.00005 0.00003 0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00005 -0.00005 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 -0.00005 -0.00008 0.00001 -0.00002 0.00005 0.00007 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 2.79498 2.79151 3.42610 3.42211 2.76996 2.77076 3.35477 3.59854 2.51800 2.51758 2.51720 2.57927 2.59811 2.63954 2.43709 2.53078 2.52823 2.64411 2.63377 2.79689 2.64667 2.62345 2.87122 2.06356 2.06633 2.63680 2.66008 2.61672 2.04435 2.62553 2.04466 2.04360 2.62090 2.04639 2.06208 2.06005 2.06406 2.62971 2.04503 2.04832 2.05551 1.86338 1.87952 1.89304 1.92361 1.83579 2.10516 1.92856 1.83440 1.93146 1.83331 1.79984 1.81988 1.81867 2.06399 2.16322 2.03556 2.08324 2.12879 1.99676 2.15762 1.89664 2.28862 2.09792 1.98468 1.82298 1.79842 1.97280 1.97054 1.90072 2.05398 2.05986 2.16901 1.87308 2.23551 2.17456 2.01613 2.03802 2.22808 2.01345 2.13168 2.13803 2.09200 2.09918 2.09199 2.01941 2.13457 2.12921 2.06704 2.10703 2.10901 1.94737 1.94679 1.88313 1.90325 1.88813 1.89343 1.89395 1.91743 1.91756 1.91179 1.91203 1.91097 2.06742 2.11234 2.10331 2.15554 2.02565 2.10200 -2.42795 0.66130 -0.19652 2.89273 1.86138 -1.33255 -3.09634 -0.93779 1.04790 0.92337 3.08191 -1.21558 -1.11376 1.04478 3.03048 0.33621 -2.83218 2.71385 -0.45454 -1.61660 1.49820 1.07388 -3.11958 -1.01622 -1.16406 0.92566 3.02902 3.09511 -1.09835 1.00500 0.01618 -3.13396 -0.02748 -3.12568 -0.01365 3.12769 0.02575 3.11841 0.02227 -3.12481 -0.00205 3.13951 3.06624 -0.06935 -0.02167 3.12592 -3.09130 0.03512 0.00048 3.12690 1.93536 -1.15677 -1.21183 1.97923 -0.00222 -3.13564 3.13959 0.00617 3.13582 0.00134 -0.00605 -3.14053 1.08223 -1.05121 -3.12916 -0.99253 -3.12597 1.07927 3.12332 0.98988 -1.08807 3.11787 -0.03087 0.00490 3.13934 -3.11616 0.03145 -0.00327 -3.13886 -3.13583 0.00441 -0.00415 3.13609 0.00257 -3.13768 3.13818 -0.00207 0.01831 -3.13915 -3.10809 0.01763 -0.01842 3.12320 3.13896 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000844 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.309447e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 4 5 6 6 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 20 21 21 22 23 23 24 24 24 26 26 27 7 8 13 16 9 10 17 25 25 25 25 18 19 15 19 14 27 14 23 19 18 20 24 28 29 20 21 22 30 22 31 32 26 33 34 35 36 27 37 38 1.479 1.4772 1.813 1.8109 1.4658 1.4662 1.7753 1.9043 1.3325 1.3323 1.3321 1.3649 1.3749 1.3968 1.2897 1.3392 1.3379 1.3992 1.3937 1.48 1.4006 1.3883 1.5194 1.092 1.0935 1.3953 1.4077 1.3847 1.0818 1.3894 1.082 1.0814 1.3869 1.0829 1.0912 1.0901 1.0923 1.3916 1.0822 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 13 9 9 9 10 10 17 18 15 14 1 1 14 12 12 13 11 11 18 1 1 1 24 24 28 2 2 20 6 6 15 6 6 11 15 15 17 17 17 22 18 18 21 13 13 26 16 16 16 34 34 35 2 2 2 3 3 4 23 23 27 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 6 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 8 13 16 13 16 16 10 17 25 17 25 25 19 19 27 14 23 23 13 19 19 18 20 20 24 28 29 28 29 29 20 21 21 15 22 22 11 14 14 17 30 30 22 31 31 21 32 32 26 33 33 34 35 36 35 36 36 3 4 5 4 5 5 27 37 37 26 38 38 117.7728 106.7644 107.6896 108.4627 110.2141 105.181 120.6171 110.4981 105.1027 110.6647 105.0408 103.1234 104.271 104.2017 118.2574 123.9434 116.6296 119.3605 121.9716 114.4049 123.6227 108.6697 131.1276 120.2027 113.7124 104.45 103.042 113.0339 112.9034 108.9031 117.6841 118.0218 124.2747 107.3199 128.0857 124.5926 115.5156 116.7691 127.6602 115.362 122.1364 122.5003 119.8628 120.274 119.8624 115.704 122.3018 121.9941 118.4328 120.7238 120.8375 111.5759 111.5417 107.896 109.0481 108.183 108.4861 108.5153 109.8619 109.8681 109.5372 109.5511 109.4904 118.4545 121.0283 120.5109 123.5029 116.0613 120.4358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 8 8 16 16 7 7 7 8 8 8 13 13 13 9 9 10 10 25 25 9 9 9 10 10 10 17 17 17 19 19 18 18 19 19 15 15 27 27 14 14 1 1 23 23 1 1 14 14 12 12 13 13 11 11 20 20 11 11 18 18 1 1 1 28 28 28 29 29 29 2 2 21 21 2 2 20 20 6 6 15 15 17 17 31 31 13 13 33 33 23 23 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 26 26 26 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 18 18 19 19 15 15 19 19 14 14 27 27 14 14 14 14 23 23 23 23 19 19 19 19 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 14 23 14 23 14 23 24 28 29 24 28 29 24 28 29 20 21 20 21 20 21 3 4 5 3 4 5 3 4 5 15 22 11 14 18 20 6 14 13 19 26 38 12 19 12 19 26 33 26 33 6 11 6 11 6 22 6 22 17 30 17 30 34 35 36 34 35 36 34 35 36 15 30 15 30 22 31 22 31 21 32 21 32 18 32 18 32 27 37 27 37 12 38 12 -139.114 37.8934 -11.2614 165.746 106.6459 -76.3467 -177.4114 -53.7353 60.0369 52.8989 176.575 -69.6529 -63.8182 59.8579 173.6301 19.2524 -162.2793 155.4818 -26.0499 -92.6347 85.8336 61.5307 -178.7364 -58.2228 -66.6942 53.0387 173.5524 177.3381 -62.929 57.5847 0.9276 -179.563 -1.5738 -179.0853 -0.7806 179.2064 1.4744 178.6676 1.2768 -179.0394 -0.1186 179.88 175.6881 -3.9661 -1.2424 179.1034 -177.1231 2.0077 0.0285 179.1593 110.8775 -66.2854 -69.4447 113.3925 -0.1285 -179.6594 179.8828 0.3518 179.6683 0.0745 -0.3459 -179.9397 62.0087 -60.2273 -179.2849 -56.8664 -179.1024 61.84 178.9537 56.7177 -62.3399 178.6439 -1.7639 0.2802 179.8724 -178.5455 1.7978 -0.1869 -179.8436 -179.667 0.2548 -0.2359 179.6859 0.146 -179.776 179.8042 -0.1179 1.0476 -179.8609 -178.0822 1.0093 -1.0539 178.9476 179.8498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0462035943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4599,-1.511,.853;-4.3466,.7719,-.3287;-6.0083,-.84,.8531;-4.3823,-1.8307,-.1648;-4.0283,-.8259,1.7127;1.3301,.3556,-1.2579;4.1157,-1.9217,2.093;1.9983,-1.5401,.7993;-4.5808,1.8436,.6231;-5.1103,.6877,-1.5614;.7405,1.3946,.6259;3.5608,2.4141,-.0884;4.0019,.1509,.5016;3.144,1.1704,.1068;-.3974,.9949,-.0494;4.1263,-2.4837,-.4901;-2.6305,.6132,-.659;-.0177,.3471,-1.2204;1.6979,.9762,-.1133;-1.7363,1.1414,.2628;-2.2394,-.0371,-1.8377;-.8989,-.1807,-2.142;5.3464,.4402,.6921;3.5584,-2.1194,-1.8444;-4.7159,-.7956,.5859;5.7797,1.7313,.4664;4.8476,2.6823,.0835;5.2099,-2.3611,-.4517;3.897,-3.5169,-.2171;-2.0507,1.6462,1.1661;-2.9763,-.4265,-2.526;-.5726,-.6752,-3.0458;6.0465,-.3205,1.012;3.781,-1.0899,-2.1226;2.4833,-2.2786,-1.8925;4.0204,-2.7648,-2.5905;6.8175,2.0013,.5955;5.1514,3.7062,-.091; 0.000000 8.218789 0.000000 9.491909 2.599240 0.000000 7.914417 2.607996 2.159029 0.000000 7.568446 2.611856 2.158565 2.158648 0.000000 3.532180 5.767185 7.728948 6.213367 6.239590 0.000000 1.461685 9.204900 10.256816 8.793279 8.226178 4.916810 0.000000 1.462868 6.846518 8.037298 6.459565 6.137107 2.876192 2.510513 0.000000 8.715478 1.452445 3.048301 3.763113 2.935833 6.378950 9.590011 7.400373 0.000000 9.171230 1.452524 2.994968 2.970338 3.765833 6.456034 10.260741 7.814606 2.527580 0.000000 3.986090 5.213171 7.112706 6.104968 5.371520 2.230629 4.954031 3.197546 5.340246 6.286149 0.000000 4.037630 8.079619 10.150937 9.006461 8.446034 3.252865 4.885281 4.343352 8.192512 8.963113 3.082774 0.000000 1.783003 8.412584 10.065218 8.640920 8.179541 3.205705 2.615625 2.638645 8.748899 9.358204 3.492682 2.380050 0.000000 2.801148 7.513790 9.400147 8.107144 7.616194 2.411782 3.801421 3.023078 7.771299 8.435007 2.469133 1.326085 1.389684 0.000000 4.687450 3.965316 5.971865 4.886401 4.427627 2.203007 5.784852 3.589657 4.321330 4.959044 1.382208 4.205061 4.513255 3.549176 0.000000 1.787223 9.078233 10.354490 8.539813 8.608012 4.058406 2.643546 2.661100 9.786705 9.824478 5.267868 4.946719 2.817867 3.830668 5.723534 0.000000 6.625043 1.754708 3.975822 3.047235 3.106393 4.013873 7.714322 5.309345 2.638459 2.639927 3.691227 6.473077 6.749035 5.851669 2.346102 7.434658 0.000000 4.454763 4.440138 6.449490 4.990718 5.105337 1.348264 5.762930 3.421256 5.144014 5.115379 2.254107 4.284762 4.377303 3.526409 1.391127 5.071444 2.685715 0.000000 3.197562 6.051713 7.976020 6.696998 6.274628 1.352964 4.371702 2.693459 6.380983 6.966442 1.279856 2.353410 2.523428 1.475627 2.096312 4.243864 4.377724 2.136490 0.000000 5.863787 2.701811 4.745903 4.002171 3.350459 3.511805 6.854086 4.628766 2.951979 3.862296 2.516062 5.459147 5.827965 4.882919 1.382648 6.933891 1.388629 2.405168 3.458685 0.000000 6.472545 2.715050 4.699925 3.256953 4.053108 3.637482 7.706457 5.212562 3.882668 2.973843 4.122943 6.535300 6.667925 5.849788 2.766961 6.951556 1.401875 2.337659 4.416139 2.460514 0.000000 5.453275 4.010237 5.959133 4.332005 5.006839 2.457098 6.790609 4.346586 5.030006 4.339062 3.581947 5.553255 5.578172 4.819479 2.452077 5.769313 2.414205 1.379990 3.492434 2.869259 1.382125 0.000000 2.718787 9.752255 11.427784 10.026937 9.514755 4.465542 3.009304 3.891379 10.026248 10.699670 4.704274 2.773863 1.388442 2.393039 5.818002 3.381615 8.092424 5.695625 3.774670 7.130343 8.010770 6.886316 0.000000 2.766944 8.552476 10.021698 8.121516 8.478442 3.381605 3.981625 3.123945 9.383037 9.116239 5.137225 4.861715 3.294691 3.847313 5.345014 1.513147 6.868401 4.388745 4.005123 6.565618 6.160372 4.869699 4.022721 0.000000 8.211370 1.852040 1.320445 1.321448 1.320364 6.424834 9.029758 6.758711 2.642970 2.639449 5.879691 8.902806 8.769426 8.116217 4.717954 9.065972 2.807716 5.161594 6.690637 3.568500 3.547147 4.731745 10.138502 8.724832 0.000000 4.005388 10.202630 12.071328 10.786671 10.212220 4.966385 4.331218 5.011142 10.362330 11.126226 5.052958 2.386983 2.378946 2.718592 6.242163 4.627635 8.558521 6.194417 4.191362 7.541887 8.528875 7.420417 1.380468 5.010177 10.796157 0.000000 4.483425 9.399583 11.438903 10.277147 9.682130 4.425577 5.076504 5.143841 9.481043 10.288039 4.338291 1.325682 2.701440 2.277824 5.511335 5.247560 7.794528 5.551947 3.587514 6.764225 7.830156 6.794948 2.376210 5.332432 10.188660 1.385560 0.000000 2.342521 10.057636 11.395743 9.611100 9.611718 4.804556 2.804635 3.543080 10.709492 10.818153 5.936489 5.065015 2.945922 4.129350 6.547218 1.091158 8.388160 5.937386 4.856581 7.812034 7.925496 6.702818 3.028864 2.173829 10.101892 4.232670 5.084634 0.000000 2.315207 9.293175 10.316316 8.449453 8.589319 4.761256 2.815902 2.923425 10.065587 10.030847 5.898943 5.941972 3.739105 4.758510 6.231122 1.092975 7.737066 5.591275 5.003543 7.325652 7.238178 6.151105 4.311157 2.171647 9.068234 5.617444 6.278878 1.764801 0.000000 6.358648 2.875687 4.684096 4.392702 3.212597 4.355543 7.184281 5.165375 2.595229 4.209345 2.854123 5.801054 6.269883 5.322946 2.152899 7.612783 2.175743 3.393567 4.017169 1.081405 3.448393 3.950646 7.509826 7.396257 3.660858 7.862089 7.059230 8.449366 7.996662 0.000000 7.349721 2.853336 4.558721 3.086109 4.385518 4.556807 8.594637 6.086436 4.200575 2.593391 5.202434 7.532868 7.628571 6.851270 3.847706 7.669711 2.164785 3.325127 5.443947 3.431235 1.080943 2.126892 8.965233 6.784746 3.584184 9.501474 8.814041 8.663666 7.881927 4.334022 0.000000 5.670995 4.870162 6.691340 4.914132 5.882779 2.807006 7.066942 4.705590 5.989213 4.964969 4.414675 5.947677 5.847457 5.211366 3.434856 5.646470 3.404632 2.164453 4.059760 3.949801 2.155133 1.080586 7.088806 4.538105 5.510894 7.647135 7.102381 6.558130 6.004574 5.031177 2.471757 0.000000 2.851796 10.535923 12.066964 10.603035 10.111742 5.277692 2.731385 4.233213 10.852392 11.493994 5.589633 3.855863 2.159401 3.386228 6.661829 3.259226 8.885599 6.496384 4.675252 7.954262 8.766764 7.629185 1.082112 4.193492 10.781263 2.139807 3.363949 2.646926 4.043241 8.334041 9.692204 7.771970 0.000000 3.022345 8.528816 10.234567 8.427386 8.704244 2.973923 4.309950 3.452295 9.277087 9.084560 4.792840 4.057638 2.911175 3.238029 5.109132 2.174243 6.793371 4.160340 3.556019 6.411670 6.118352 4.767356 3.565690 1.089414 8.922968 4.319352 4.498174 2.539637 3.087896 7.232562 6.801740 4.469698 3.943327 0.000000 3.013416 7.641860 9.039642 7.093831 7.583466 2.944813 4.321632 2.833145 8.557078 8.159138 4.782474 5.141701 3.733686 4.040958 4.734068 2.169861 6.002958 3.687939 3.791592 5.843571 5.227940 3.987789 4.719012 1.087845 7.756970 5.701719 5.839901 3.084922 2.517743 6.731728 5.799942 3.638671 4.996582 1.774786 0.000000 3.707281 9.361043 10.776680 8.795533 9.330474 4.330227 4.759772 4.132773 10.273555 9.815690 6.197052 5.770019 4.250076 4.850721 6.333195 2.121816 7.705589 5.278902 5.052301 7.519282 6.869622 5.574712 4.775528 1.089323 9.502083 5.714447 6.124155 2.480396 2.492774 8.392061 7.377364 5.066521 4.801807 1.755473 1.756729 0.000000 4.865805 11.269501 13.139237 11.861610 11.263791 6.021235 4.993298 5.983955 11.399458 12.192199 6.107293 3.353253 3.370528 3.797856 7.313218 5.341982 9.631480 7.263150 5.269134 8.603374 9.597002 8.473313 2.147239 5.792682 11.867694 1.080094 2.146211 4.765720 6.296103 8.893665 10.562019 8.662353 2.481744 5.115061 6.579716 6.378907 0.000000 5.565204 9.943751 12.087082 11.025182 10.395237 5.214488 6.125098 6.185340 9.934578 10.797039 5.031287 2.049336 3.783227 3.240233 6.175931 6.286960 8.393317 6.267271 4.402329 7.358297 8.466830 7.478009 3.364318 6.288884 10.866855 2.146129 1.082240 6.078356 7.332380 7.595726 9.437591 7.790516 4.269957 5.385917 6.795743 7.028602 2.480675 0.000000 C15H11F3N2O5S2 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 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4212,1.5407,-.5797;-4.4552,-.7157,.0672;-6.0501,1.0545,-.9714;-4.4461,1.8884,.2089;-4.0417,1.1034,-1.7608;1.1909,-.5189,1.2258;4.1262,2.0811,-1.7406;1.9592,1.5912,-.5713;-4.6721,-1.6642,-1.0112;-5.2604,-.7616,1.2753;.6522,-1.3192,-.7854;3.4301,-2.4686,-.103;3.9255,-.1608,-.4082;3.0391,-1.203,-.1644;-.5025,-.9796,-.1058;4.0547,2.337,.8896;-2.7496,-.6294,.4703;-.1544,-.4804,1.1451;1.5893,-1.0083,.029;-1.8317,-1.0631,-.4772;-2.3903,-.1288,1.7295;-1.0593,-.0473,2.0927;5.2715,-.4513,-.5868;3.4342,1.8278,2.1723;-4.7687,.9547,-.6688;5.6771,-1.768,-.5001;4.718,-2.7393,-.2626;5.137,2.1992,.8729;3.8506,3.3992,.7324;-2.1218,-1.4528,-1.4433;-3.145,.1914,2.434;-.7576,.3319,3.0585;5.9936,.3281,-.7918;3.6315,.7688,2.3348;2.3607,2.0007,2.2032;3.8794,2.3727,3.0038;6.7146,-2.0408,-.6257;5.0001,-3.7823,-.1996; 0.3928863 0.0778756 0.0734176 -89.08827 -89.06800 -24.75555 -24.75522 -24.75511 -19.22433 -19.15792 -19.15789 -19.13714 -19.13626 -14.34313 -14.33818 -10.47065 -10.29875 -10.26257 -10.26137 -10.23674 -10.23553 -10.23122 -10.23094 -10.22015 -10.21706 -10.21349 -10.21255 -10.20557 -10.20201 -10.17033 -8.15394 -8.13346 -6.11653 -6.11573 -6.11463 -6.09634 -6.09527 -6.09384 -1.37372 -1.28200 -1.28176 -1.17493 -1.16028 -1.13833 -1.05606 -1.03205 -0.99166 -0.96514 -0.90288 -0.85530 -0.83432 -0.81602 -0.80734 -0.78487 -0.77450 -0.72775 -0.71008 -0.68691 -0.67049 -0.66506 -0.64813 -0.64553 -0.64503 -0.62843 -0.61375 -0.60983 -0.56819 -0.55155 -0.54721 -0.53582 -0.53167 -0.51871 -0.51611 -0.51555 -0.50926 -0.50199 -0.49560 -0.49070 -0.48220 -0.48058 -0.48012 -0.47467 -0.46827 -0.46200 -0.46140 -0.45567 -0.43810 -0.43317 -0.42925 -0.42087 -0.41092 -0.39916 -0.39527 -0.38816 -0.38012 -0.37245 -0.37147 -0.36599 -0.36418 -0.35318 -0.35094 -0.33740 -0.33345 -0.32781 -0.32122 -0.31862 -0.30133 -0.29261 -0.28696 -0.26911 -0.07221 -0.06639 -0.06185 -0.04678 -0.00005 0.00014 0.00772 0.01685 0.01818 0.01999 0.02290 0.02632 0.03235 0.03613 0.03831 0.03965 0.04348 0.04831 0.05271 0.05412 0.05681 0.05854 0.06148 0.06555 0.06792 0.07114 0.07262 0.07474 0.07851 0.08071 0.08241 0.08494 0.08887 0.09035 0.09373 0.09743 0.10682 0.10746 0.11005 0.11467 0.11875 0.12283 0.12355 0.12414 0.12898 0.13299 0.13615 0.13853 0.14222 0.14629 0.14857 0.15229 0.15334 0.15721 0.16162 0.16323 0.16562 0.16720 0.17118 0.17452 0.17694 0.18142 0.18408 0.18615 0.18976 0.19298 0.19423 0.19539 0.19948 0.20301 0.20418 0.20631 0.20739 0.21169 0.21367 0.21493 0.21790 0.21954 0.22165 0.22565 0.22805 0.23016 0.23519 0.23711 0.24205 0.24270 0.24688 0.24744 0.25299 0.25677 0.26282 0.26490 0.26624 0.27013 0.27233 0.27804 0.28108 0.28397 0.28541 0.28899 0.29256 0.29405 0.29633 0.29890 0.30112 0.30436 0.30873 0.30938 0.31075 0.31687 0.31803 0.32373 0.32755 0.32884 0.33355 0.33829 0.34215 0.34464 0.34900 0.34989 0.35210 0.35537 0.35824 0.36305 0.36637 0.36680 0.37016 0.37288 0.38021 0.38214 0.38850 0.38969 0.39663 0.40137 0.40851 0.41072 0.41252 0.41766 0.41958 0.42436 0.42922 0.43565 0.44151 0.44237 0.44415 0.45057 0.45972 0.46484 0.46879 0.47335 0.48405 0.49150 0.49850 0.50539 0.51177 0.51286 0.52371 0.53050 0.53422 0.54433 0.55032 0.55155 0.55658 0.56689 0.57132 0.57508 0.58636 0.59180 0.59612 0.60132 0.61158 0.61961 0.62124 0.63148 0.64145 0.64816 0.65508 0.65970 0.66628 0.67203 0.67687 0.67834 0.68787 0.69086 0.69653 0.70144 0.70598 0.71485 0.71684 0.72320 0.73141 0.74114 0.74299 0.74651 0.75288 0.75914 0.76590 0.77092 0.77413 0.78411 0.79311 0.79666 0.79901 0.81117 0.82003 0.82243 0.82541 0.84157 0.84418 0.85205 0.86140 0.86660 0.87334 0.88113 0.88798 0.88940 0.89707 0.89929 0.91161 0.92001 0.92314 0.93682 0.94007 0.95329 0.95718 0.96454 0.97518 0.97826 0.98834 0.99003 0.99780 1.00059 1.01265 1.02059 1.02365 1.02822 1.03561 1.04547 1.05020 1.05805 1.06297 1.06612 1.07554 1.08213 1.08800 1.09707 1.10302 1.11118 1.11549 1.13529 1.14089 1.14342 1.15687 1.15754 1.16403 1.16718 1.18370 1.18564 1.19319 1.19376 1.20706 1.21320 1.22304 1.22684 1.24352 1.24881 1.25998 1.26558 1.27723 1.28105 1.28821 1.29471 1.30355 1.33468 1.34029 1.35261 1.37162 1.38636 1.39163 1.40576 1.41237 1.41335 1.42078 1.42386 1.43634 1.44364 1.44922 1.46293 1.47286 1.47817 1.48453 1.49865 1.50530 1.51213 1.51602 1.52782 1.54033 1.55108 1.55250 1.55898 1.57906 1.58729 1.59754 1.60344 1.60674 1.61239 1.63044 1.63644 1.64091 1.65167 1.65768 1.66372 1.67453 1.68005 1.68734 1.69211 1.69937 1.70730 1.71089 1.73013 1.74161 1.74924 1.75043 1.76224 1.77686 1.77792 1.79686 1.80084 1.81177 1.82523 1.83898 1.84043 1.86342 1.87509 1.88656 1.88808 1.90010 1.90245 1.91076 1.91327 1.91932 1.93365 1.93692 1.94337 1.94706 1.95989 1.96700 1.97284 1.98002 2.00443 2.00818 2.01192 2.02602 2.03173 2.03907 2.04454 2.06662 2.08040 2.09887 2.10533 2.11834 2.12917 2.14873 2.15683 2.16628 2.18030 2.19772 2.20628 2.21923 2.22648 2.25679 2.27146 2.29577 2.33104 2.34485 2.35764 2.38162 2.39856 2.41622 2.43001 2.43812 2.47239 2.48197 2.49463 2.53018 2.55312 2.56440 2.56931 2.58522 2.59885 2.62520 2.64731 2.65847 2.65920 2.67257 2.68478 2.69571 2.69983 2.70967 2.72313 2.72484 2.73152 2.73692 2.74592 2.74944 2.75772 2.76857 2.78267 2.78390 2.79107 2.79259 2.79779 2.81404 2.81720 2.81886 2.82476 2.83877 2.84127 2.84872 2.85434 2.86656 2.87379 2.87903 2.88869 2.89018 2.90867 2.91575 2.92403 2.94006 2.94533 2.94883 2.95142 2.98491 2.98582 3.00357 3.00816 3.01604 3.02634 3.03004 3.03911 3.05539 3.07623 3.08312 3.08576 3.10945 3.12835 3.17747 3.18984 3.19823 3.21851 3.24758 3.26363 3.27479 3.31427 3.34511 3.36801 3.41371 3.44729 3.45449 3.48545 3.49661 3.52495 3.52863 3.55155 3.57300 3.60839 3.63024 3.63685 3.66954 3.69232 3.70714 3.71263 3.72671 3.73998 3.74132 3.74180 3.77216 3.78639 3.78947 3.82432 3.84048 3.86354 3.86819 3.89497 3.92202 3.93730 3.99166 4.01840 4.04587 4.08277 4.09618 4.18576 4.19006 4.19292 4.19395 4.21149 4.22816 4.36352 4.44260 4.46554 4.55701 4.82270 4.90936 4.91603 5.02391 5.03466 5.04060 5.05040 5.05768 5.07457 5.07805 5.08734 5.10363 5.14890 5.16814 5.17745 5.23293 5.29853 5.34087 5.54065 5.87657 6.26706 6.29831 6.33138 6.33781 6.34863 6.37793 6.39343 6.75642 6.75816 8.16859 8.22633 17.37657 17.38663 17.41856 17.45060 17.56063 17.57852 23.47511 23.60320 23.66339 23.86386 23.88718 23.91630 23.93435 23.96902 23.99684 24.01992 24.04690 24.06745 24.10653 24.14835 24.18771 35.66581 35.68434 49.84943 49.88635 49.89394 49.91620 49.95509 66.71819 66.72144 66.77291 189.29015 189.36048 1-A. 14.1803 1.6877 7.8761 16.3083 -146.4622 -171.1329 -169.6960 -22.3841 17.2120 12.7112 15.9682 -8.7025 -7.2657 -22.3841 17.2120 12.7112 544.9455 49.0555 29.4680 32.9955 15.0000 33.8702 -41.5946 18.2470 27.1359 57.4440 -13106.0528 -2106.7169 -1206.1518 -901.4191 337.3748 -168.6318 36.0760 140.8583 37.3682 -2532.5038 -2740.0713 -608.6677 225.4798 117.3804 -74.4906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5133,-1.524,.8546;-4.3534,.7594,-.3963;-6.0382,-.7853,.9411;-4.5161,-1.8936,-.1509;-3.9971,-.8627,1.6934;1.381,.3009,-1.2113;4.278,-1.9862,2.0331;2.0387,-1.5413,.9408;-4.6168,1.8683,.5254;-5.1153,.6268,-1.642;.751,1.4868,.5991;3.6063,2.4691,-.0094;4.0487,.175,.5172;3.1812,1.2089,.1484;-.3873,1.0357,-.0731;4.0679,-2.4885,-.5742;-2.6121,.6103,-.7079;.0163,.2994,-1.194;1.7334,1.0174,-.0921;-1.7375,1.2068,.201;-2.2027,-.1277,-1.8345;-.8487,-.2944,-2.0977;5.402,.452,.7031;3.4093,-2.079,-1.8807;-4.7514,-.8161,.5965;5.8415,1.7539,.5144;4.907,2.7258,.1702;5.1524,-2.3616,-.5842;3.8342,-3.5165,-.2837;-2.084,1.7701,1.0571;-2.9381,-.5611,-2.4994;-.496,-.8514,-2.9549;6.0906,-.3286,1.0017;3.6418,-1.045,-2.1405;2.3268,-2.2005,-1.8387;3.7999,-2.7248,-2.6703;6.8834,2.0153,.6453;5.2124,3.7566,.0316; 0.000000 8.286321 0.000000 9.580363 2.648255 0.000000 8.100474 2.669271 2.176625 0.000000 7.585958 2.669224 2.176655 2.175656 0.000000 3.484837 5.810238 7.801156 6.380909 6.222207 0.000000 1.479034 9.377737 10.443106 9.061693 8.357954 4.914204 0.000000 1.477200 6.923865 8.112174 6.654365 6.120281 2.908165 2.530964 0.000000 8.815541 1.465799 3.038889 3.823532 3.034201 6.437980 9.810605 7.489547 0.000000 9.236338 1.466219 3.085205 2.989108 3.820151 6.518726 10.419586 7.908866 2.547060 0.000000 4.093893 5.251162 7.167434 6.303250 5.409413 2.254111 5.153435 3.308176 5.381826 6.338348 0.000000 4.086450 8.150472 10.223062 9.220940 8.474203 3.331302 4.946932 4.409420 8.262372 9.062298 3.080281 0.000000 1.813005 8.471866 10.141416 8.836366 8.197332 3.181217 2.649796 2.676826 8.829454 9.425772 3.550043 2.394926 0.000000 2.842122 7.567614 9.465834 8.304366 7.629310 2.431830 3.868360 3.081694 7.834876 8.507344 2.487201 1.339225 1.399198 0.000000 4.756762 3.988842 6.023055 5.062934 4.444656 2.227703 5.944170 3.681596 4.352026 4.998210 1.396782 4.243546 4.557176 3.579535 0.000000 1.810894 9.027710 10.360027 8.614957 8.534034 3.925024 2.663566 2.703715 9.778311 9.755820 5.308642 5.010964 2.878514 3.870368 5.702648 0.000000 6.672084 1.775259 4.050339 3.194497 3.139153 4.036649 7.856782 5.383074 2.668811 2.671793 3.713063 6.527772 6.786566 5.886736 2.352384 7.365007 0.000000 4.444098 4.465693 6.510916 5.141903 5.078858 1.364884 5.813825 3.469204 5.184946 5.161452 2.272667 4.358829 4.382291 3.556105 1.400559 4.957032 2.690989 0.000000 3.243833 6.099877 8.044553 6.894413 6.289780 1.374866 4.473597 2.776104 6.436651 7.032696 1.289655 2.371080 2.538047 1.480049 2.120870 4.239557 4.407768 2.162945 0.000000 5.954352 2.720331 4.797165 4.178156 3.408253 3.541250 7.052508 4.728483 2.972123 3.891337 2.535574 5.494853 5.885983 4.918899 1.388267 6.925219 1.395336 2.417665 3.488347 0.000000 6.469392 2.735159 4.779899 3.362179 4.025670 3.662721 7.772542 5.262112 3.921907 3.014840 4.153723 6.619628 6.686031 5.891079 2.784222 6.817811 1.407657 2.348747 4.454258 2.478051 0.000000 5.408771 4.035873 6.033748 4.449361 4.960617 2.472236 6.797768 4.373139 5.075088 4.388565 3.606155 5.643158 5.571653 4.852317 2.465987 5.595427 2.420633 1.384711 3.522880 2.885724 1.389365 0.000000 2.737636 9.821949 11.509339 10.227338 9.542117 4.455943 2.996217 3.916817 10.119940 10.776910 4.765840 2.792892 1.393734 2.410920 5.870161 3.472469 8.138881 5.712078 3.796087 7.196742 8.037829 6.890044 0.000000 2.792998 8.397671 9.944465 8.114096 8.313207 3.197803 4.010203 3.182581 9.262298 8.946912 5.092301 4.921992 3.352550 3.870433 5.232941 1.519387 6.698201 4.200135 3.949172 6.451345 5.941790 4.622035 4.129528 0.000000 8.298966 1.904265 1.332476 1.332251 1.332058 6.490233 9.217583 6.837403 2.688740 2.687963 5.964880 9.000638 8.856174 8.199252 4.787807 9.052512 2.883207 5.213561 6.774132 3.651409 3.588794 4.770944 10.232843 8.621461 0.000000 4.034897 10.283702 12.155505 11.001151 10.248635 4.998475 4.328865 5.049859 10.458927 11.223656 5.098222 2.404532 2.388878 2.740114 6.297526 4.725312 8.617721 6.242379 4.217419 7.605119 8.588777 7.468428 1.386917 5.132564 10.900529 0.000000 4.524562 9.483844 11.520416 10.499350 9.720144 4.496812 5.105843 5.198986 9.568941 10.398821 4.357972 1.337887 2.713641 2.297824 5.562872 5.333655 7.860253 5.627430 3.613775 6.815953 7.918951 6.884286 2.387298 5.434710 10.296247 1.391584 0.000000 2.336381 10.006891 11.403584 9.689519 9.547186 4.658923 2.784972 3.562868 10.703366 10.745952 5.965188 5.104562 2.977537 4.143876 6.518590 1.091988 8.314816 5.816611 4.832177 7.798790 7.787946 6.525216 3.104207 2.190741 10.093035 4.314985 5.148961 0.000000 2.317042 9.237565 10.316149 8.507516 8.501793 4.631444 2.811823 2.936735 10.053334 9.955107 5.942880 5.996129 3.783424 4.789839 6.211879 1.093458 7.665830 5.474079 5.000581 7.320340 7.094557 5.966763 4.379566 2.190282 9.043183 5.695838 6.350064 1.778132 0.000000 6.497762 2.878234 4.709503 4.560367 3.316094 4.394422 7.452326 5.289151 2.589894 4.216747 2.885654 5.831419 6.359737 5.372375 2.166890 7.657854 2.177024 3.412010 4.057041 1.081823 3.460839 3.967476 7.609337 7.322799 3.743805 7.944044 7.111542 8.493000 8.047985 0.000000 7.334607 2.858321 4.636582 3.127409 4.334944 4.588840 8.639861 6.128952 4.227255 2.624161 5.234878 7.629676 7.645782 6.898516 3.865669 7.517033 2.165148 3.342592 5.487253 3.443722 1.081990 2.144309 8.991068 6.555684 3.596864 9.566798 8.914965 8.506888 7.714113 4.337386 0.000000 5.571176 4.901148 6.774912 5.010924 5.819313 2.809091 6.997053 4.698550 6.040768 5.024608 4.433150 6.044046 5.810611 5.234185 3.446409 5.401548 3.415188 2.165023 4.081443 3.967002 2.166092 1.081425 7.061528 4.232272 5.542759 7.680284 7.194082 6.309151 5.743504 5.048793 2.501172 0.000000 2.844842 10.593162 12.137512 10.783250 10.125477 5.241479 2.664028 4.229918 10.940796 11.553025 5.654099 3.875607 2.158090 3.399512 6.706661 3.352620 8.918576 6.489408 4.689657 8.017264 8.767160 7.600092 1.082902 4.308324 10.860525 2.153132 3.379593 2.743822 4.111718 8.439830 9.686537 7.701318 0.000000 3.035804 8.379841 10.161981 8.439731 8.548957 2.790270 4.325458 3.508602 9.154178 8.929134 4.719321 4.109919 2.952473 3.245195 4.983678 2.172242 6.625979 3.980882 3.477261 6.284060 5.923968 4.553034 3.664012 1.091204 8.831165 4.440784 4.599886 2.537237 3.097229 7.136797 6.607446 4.221592 4.047581 0.000000 3.019754 7.447647 8.927676 7.054617 7.365957 2.746826 4.340964 2.871046 8.387992 7.963482 4.692793 5.175776 3.762750 4.037686 4.577879 2.171004 5.794176 3.464626 3.709154 5.682302 4.981291 3.712774 4.790944 1.090131 7.612359 5.790268 5.912871 3.095776 2.534123 6.603536 5.553724 3.321764 5.073247 1.776390 0.000000 3.734843 9.153568 10.657958 8.728880 9.127035 4.139357 4.785050 4.188389 10.106957 9.579709 6.141878 5.839064 4.316379 4.878786 6.198373 2.126377 7.489188 5.063683 4.992192 7.373224 6.593546 5.276808 4.902948 1.092252 9.350941 5.862534 6.245310 2.512610 2.514739 8.289641 7.078962 4.695210 4.947021 1.768501 1.771010 0.000000 4.891656 11.354686 13.224946 12.077323 11.303434 6.054950 4.972580 6.017333 11.501790 12.293405 6.155357 3.372502 3.382102 3.821502 7.371517 5.449693 9.693831 7.313358 5.297390 8.670094 9.659198 8.523201 2.154523 5.934143 11.974528 1.082184 2.153317 4.864762 6.384490 8.980198 10.629667 8.696834 2.499897 5.256826 6.686284 6.555205 0.000000 5.607885 10.033550 12.166879 11.251735 10.436242 5.307211 6.152931 6.242321 10.021165 10.920527 5.037741 2.058894 3.797058 3.260398 6.226675 6.377964 8.465793 6.360405 4.429703 7.404802 8.576429 7.594880 3.377385 6.400218 10.977595 2.153972 1.083924 6.149427 7.409194 7.631225 9.564539 7.920798 4.289569 5.499098 6.878388 7.162723 2.490100 0.000000 C15H11F3N2O5S2 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 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4594,1.5502,-.6005;-4.4731,-.7327,.1252;-6.0869,.9463,-1.1356;-4.6007,1.9335,.1111;-4.016,1.0636,-1.7954;1.2271,-.4229,1.2072;4.2762,2.1052,-1.7015;1.9898,1.5943,-.7439;-4.7088,-1.7519,-.9015;-5.2842,-.7013,1.3463;.6608,-1.4352,-.7256;3.4794,-2.5046,-.0931;3.9646,-.1788,-.3948;3.073,-1.23,-.1548;-.4998,-1.0307,-.062;3.9639,2.3769,.9297;-2.7448,-.6345,.5185;-.1358,-.4021,1.1354;1.6184,-1.0418,.0436;-1.8391,-1.1593,-.4042;-2.3751,-.0047,1.7219;-1.0316,.1203,2.053;5.3217,-.4558,-.5502;3.2483,1.8617,2.167;-4.8152,.9297,-.7382;5.7408,-1.7748,-.4609;4.7839,-2.7613,-.2425;5.0458,2.2356,.9718;3.7519,3.4295,.7229;-2.1554,-1.6399,-1.3203;-3.1331,.3775,2.3928;-.7091,.5945,2.9699;6.0293,.3392,-.7502;3.4602,.8058,2.3426;2.1696,2.0005,2.0926;3.6121,2.4298,3.0261;6.7848,-2.0372,-.5727;5.0738,-3.8041,-.1843; 0.3850165 0.0767676 0.0722577 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= 688 688 688 688 688 MxSgAt= 38 MxSgA2= 38. 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= 676 RedAO= T EigKep= 1.52D-06 NBF= 676 NBsUse= 672 1.00D-06 EigRej= 9.21D-07 NBFU= 672 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= 688 688 688 688 688 MxSgAt= 38 MxSgA2= 38. 1 5.57894662e+00 6.63988308e-01 3.09868803e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 9 9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003897483 0.000045275 -0.008740944 0.008402276 0.002682842 -0.002991971 -0.012820089 -0.000936405 0.003113493 0.002622046 -0.010865383 -0.006405348 0.006380522 -0.001272010 0.011110801 0.009862014 -0.007745824 -0.013453665 0.007446805 -0.005809220 0.015078600 -0.015267118 -0.001580224 0.000783794 -0.003747292 0.011475299 0.009821740 -0.009096735 -0.000414550 -0.012780166 -0.002638672 0.006794624 0.012359867 -0.006829955 0.009518768 -0.003498973 0.001941580 0.002886564 0.000833923 -0.005891146 -0.005247097 0.000308219 -0.007705746 0.000419725 0.002103349 0.004412899 -0.007111858 -0.004597599 0.002513499 0.001457702 -0.002210485 -0.007679455 -0.002405786 -0.004019622 0.012913681 0.003393928 0.003543282 -0.000687070 0.003566773 0.005509448 -0.003206460 -0.002653427 -0.005064674 0.001995229 -0.002343006 -0.003608295 0.005327289 -0.003475857 0.000862377 -0.001498802 0.000724561 -0.004790763 -0.000985907 -0.001575087 0.000888550 0.004608083 0.000982316 0.000641923 0.007583445 0.006240472 -0.000089869 0.000561342 0.001802217 0.001983669 -0.001059491 -0.000115889 0.001710251 -0.001204714 0.000011716 0.000052069 -0.001759636 0.000267174 0.000589874 0.000886836 -0.000131367 -0.000327252 -0.000472591 -0.001270814 0.000412191 0.000011818 0.001950879 0.000777252 -0.002090644 0.000537373 0.001017211 0.001361586 -0.001526151 -0.000985394 0.001421062 0.000321437 0.000232989 0.000492027 0.001400311 -0.000169849 0.015267118 0.005358730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2160.11444438959 -2160.11444526328 -0.000000873692 -2160.11444522275 0.000000040532 -2160.11444528425 -0.000000061507 -2160.11444528439 -0.000000000136 -2160.11444528460 -0.000000000214 -2160.11444528456 0.000000000045 -2160.11444528438 0.000000000176 -2160.11444528 8 2.154142204797e+03 -1.096488000312e+04 3.713132325796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548745826 LenY= 7548250914 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) PT45277.500S 2024-08-23T09:12:51.000 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.661035 0.882113 -0.067225 -0.033641 -0.032800 0.119517 -0.210511 -0.238034 -0.191230 -0.180808 0.162017 0.014376 0.442449 -0.552186 -0.286171 -0.548467 -0.167486 1.003585 -0.847894 -0.578931 -0.085242 -0.658248 -0.118809 -0.522210 0.085770 -0.268457 -0.068855 0.274284 0.276206 0.198358 0.206257 0.187062 0.217325 0.181164 0.184277 0.186249 0.191199 0.183960 -0.00000 -89.09123 -89.06933 -24.75561 -24.75546 -24.75540 -19.22353 -19.16022 -19.16005 -19.13862 -19.13698 -14.34652 -14.34321 -10.47397 -10.30312 -10.26642 -10.26596 -10.24191 -10.24131 -10.23643 -10.23366 -10.22230 -10.22066 -10.21784 -10.21652 -10.20899 -10.20490 -10.17185 -8.15587 -8.13410 -6.11845 -6.11778 -6.11663 -6.09697 -6.09598 -6.09449 -1.36553 -1.27747 -1.27737 -1.16208 -1.15259 -1.12885 -1.05072 -1.02487 -0.98585 -0.96023 -0.90059 -0.85122 -0.83060 -0.81278 -0.80428 -0.78337 -0.76976 -0.72521 -0.70793 -0.68541 -0.66800 -0.65921 -0.64781 -0.64101 -0.64063 -0.62593 -0.61269 -0.60774 -0.56571 -0.54996 -0.54523 -0.53277 -0.52879 -0.51579 -0.51349 -0.51064 -0.50712 -0.49877 -0.49419 -0.48993 -0.48175 -0.47944 -0.47894 -0.47574 -0.46799 -0.46210 -0.46091 -0.45526 -0.43709 -0.43296 -0.42878 -0.41976 -0.41090 -0.39798 -0.39774 -0.38707 -0.37788 -0.37254 -0.37051 -0.36409 -0.36136 -0.35216 -0.34809 -0.33582 -0.33081 -0.32823 -0.32067 -0.31799 -0.30195 -0.29361 -0.28702 -0.27009 -0.07750 -0.06850 -0.06581 -0.04813 -0.00359 -0.00143 0.00105 0.01150 0.01565 0.01878 0.02036 0.02379 0.03024 0.03220 0.03447 0.03854 0.04050 0.04431 0.04727 0.05186 0.05327 0.05599 0.05765 0.06385 0.06520 0.06705 0.06868 0.07267 0.07580 0.07751 0.08050 0.08371 0.08783 0.08956 0.09154 0.09721 0.10411 0.10549 0.10847 0.11365 0.11723 0.12034 0.12181 0.12285 0.12663 0.13204 0.13433 0.13641 0.14157 0.14372 0.14640 0.14804 0.15167 0.15481 0.15796 0.15962 0.16159 0.16480 0.16833 0.17224 0.17596 0.17900 0.18081 0.18329 0.18520 0.18850 0.19336 0.19415 0.19771 0.20064 0.20179 0.20398 0.20659 0.21042 0.21238 0.21428 0.21654 0.21734 0.21954 0.22291 0.22706 0.22740 0.23437 0.23656 0.23919 0.24171 0.24473 0.24586 0.25052 0.25380 0.25861 0.26144 0.26438 0.26861 0.26934 0.27797 0.27900 0.28119 0.28345 0.28719 0.28908 0.29136 0.29358 0.29646 0.29928 0.30179 0.30556 0.30864 0.30934 0.31408 0.31591 0.31935 0.32508 0.32694 0.33225 0.33778 0.33960 0.34162 0.34508 0.34906 0.34969 0.35061 0.35460 0.35621 0.36268 0.36366 0.36468 0.37282 0.37480 0.37840 0.38281 0.38498 0.39228 0.39698 0.40355 0.40727 0.41000 0.41122 0.41447 0.41661 0.42014 0.43128 0.43433 0.44027 0.44118 0.44621 0.45592 0.45757 0.46433 0.47008 0.47645 0.48854 0.49155 0.49983 0.50607 0.51011 0.52101 0.52594 0.52706 0.53874 0.54385 0.54525 0.55326 0.56647 0.56708 0.56925 0.58046 0.58605 0.59347 0.59873 0.60837 0.61674 0.62346 0.62982 0.63821 0.64409 0.64934 0.65823 0.66356 0.67052 0.67303 0.67808 0.68240 0.68528 0.69356 0.69867 0.70447 0.71027 0.71359 0.71742 0.72989 0.73583 0.73894 0.74146 0.75194 0.75244 0.76070 0.76479 0.77035 0.77952 0.78930 0.79189 0.79743 0.80857 0.81099 0.81424 0.82654 0.83647 0.84161 0.84755 0.85512 0.85885 0.87154 0.87949 0.88193 0.88605 0.89233 0.89741 0.91229 0.91294 0.92189 0.93241 0.93452 0.95140 0.95385 0.96234 0.96640 0.97144 0.98240 0.98821 0.99325 0.99703 1.00579 1.01448 1.01750 1.02438 1.03021 1.03776 1.04323 1.05024 1.05632 1.06375 1.07862 1.07966 1.08670 1.09568 1.10196 1.10780 1.11128 1.12981 1.13811 1.14085 1.14751 1.15478 1.16243 1.16695 1.17760 1.17879 1.18694 1.19125 1.20026 1.20844 1.21364 1.22652 1.23566 1.24618 1.25487 1.25974 1.26954 1.27235 1.28213 1.28445 1.30181 1.31975 1.33953 1.34769 1.36943 1.38313 1.39000 1.39972 1.40306 1.40977 1.41257 1.41749 1.43274 1.44337 1.44961 1.45875 1.46748 1.47186 1.48078 1.49661 1.49862 1.50976 1.51851 1.52120 1.53807 1.54558 1.54982 1.55349 1.57448 1.57991 1.58805 1.59595 1.60285 1.60780 1.61900 1.62933 1.63275 1.64142 1.64768 1.65107 1.66969 1.67267 1.67834 1.68380 1.69593 1.69994 1.70698 1.72501 1.72939 1.73676 1.74725 1.75391 1.76737 1.77420 1.79158 1.79490 1.80458 1.81416 1.82871 1.83637 1.85256 1.86515 1.87766 1.88129 1.88992 1.89339 1.89947 1.90927 1.91156 1.92312 1.93454 1.93689 1.94229 1.95460 1.95657 1.96823 1.97421 1.99562 2.00049 2.00811 2.01550 2.02094 2.02600 2.03467 2.05697 2.07880 2.08504 2.09621 2.10817 2.11593 2.14341 2.14997 2.15626 2.16726 2.17988 2.19383 2.20866 2.21330 2.24415 2.25993 2.28572 2.31980 2.33150 2.35926 2.37380 2.39294 2.40270 2.41444 2.43196 2.46004 2.47727 2.48135 2.52767 2.54137 2.55731 2.56169 2.56922 2.60093 2.61988 2.63680 2.63998 2.65107 2.67374 2.67984 2.68331 2.69085 2.69623 2.71674 2.72059 2.72747 2.73123 2.73931 2.74557 2.75003 2.76593 2.77652 2.78040 2.78508 2.78783 2.79402 2.80661 2.81140 2.81539 2.81760 2.82751 2.83493 2.84215 2.85412 2.85747 2.86378 2.86982 2.88181 2.88230 2.89506 2.90687 2.91150 2.91869 2.92214 2.93440 2.93841 2.95500 2.97011 2.98476 2.98905 2.99682 3.00895 3.01128 3.02090 3.03648 3.05561 3.06711 3.07654 3.08672 3.10592 3.15511 3.17092 3.17915 3.19764 3.22592 3.23917 3.25230 3.29134 3.31899 3.33743 3.39825 3.42107 3.43667 3.46037 3.48501 3.49495 3.50808 3.52568 3.55417 3.58733 3.61347 3.61866 3.67153 3.67944 3.70834 3.71407 3.72558 3.73068 3.73672 3.73913 3.75393 3.76633 3.78328 3.82176 3.82958 3.85221 3.85529 3.87988 3.90895 3.92860 3.98163 4.01208 4.03247 4.07254 4.07823 4.16748 4.16894 4.17141 4.18470 4.20068 4.21774 4.33981 4.43138 4.45081 4.53793 4.80765 4.89472 4.90121 5.01433 5.02846 5.03423 5.04208 5.05046 5.07108 5.07614 5.08197 5.10424 5.13214 5.14644 5.16787 5.21114 5.27684 5.31674 5.52262 5.83903 6.26112 6.29333 6.32775 6.32989 6.34477 6.36726 6.38180 6.73252 6.73643 8.14134 8.19580 17.36621 17.37441 17.40278 17.43456 17.53754 17.54788 23.44769 23.58706 23.64801 23.84793 23.86354 23.89305 23.91184 23.94287 23.98373 23.99069 24.01720 24.03443 24.08127 24.12202 24.15851 35.63775 35.65947 49.84552 49.88181 49.88775 49.91164 49.94707 66.71425 66.71785 66.76855 189.25878 189.32437 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.561921 0.843054 -0.069844 -0.038776 -0.034707 0.091520 -0.246555 -0.244848 -0.206654 -0.187779 0.140108 0.007641 0.519863 -0.615570 -0.303127 -0.512209 -0.033897 0.940570 -0.788910 -0.574818 -0.172603 -0.613455 -0.000447 -0.513367 0.086586 -0.264379 -0.076600 0.274746 0.276018 0.202487 0.209912 0.190842 0.217531 0.182412 0.184596 0.188006 0.193560 0.187172 -0.00000 5.43804998e+00 7.41029103e-01 3.19293945e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.8221 1.8835 8.1156 16.1389 -151.0793 -171.9179 -170.5226 -23.9082 19.3406 14.2444 13.4273 -7.4113 -6.0160 -23.9082 19.3406 14.2444 541.3138 50.9545 24.2002 31.0556 2.3503 34.6760 -41.8000 19.8101 29.6234 57.8410 -13427.9933 -2174.8308 -1218.5786 -992.0972 398.2210 -175.7077 38.0537 156.7263 44.5293 -2598.6432 -2794.5422 -614.3679 236.9427 126.1569 -74.0021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2160.1144453 4.072E-9 4.079E-6 11.5596849,-3.9268403,-7.6328446,15.8394022,-15.0708463,11.3232529 C01 [X(C15H11F3N2O5S2)] 5.5516344 -1.0737765 -2.888379 -0.000000651 0.000004476 -0.000005592 -0.000001453 -0.000010036 0.000006473 0.000008910 -0.000007783 0.000002204 0.000000783 -0.000000771 0.000002629 -0.000003421 -0.000006368 -0.000005388 0.000002275 0.000002621 0.000006005 0.000005558 -0.000003479 -0.000003430 0.000002141 -0.000003164 -0.000001557 -0.000001727 -0.000001691 0.000007795 -0.000002370 -0.000001812 0.000004810 0.000001050 -0.000002494 0.000002963 0.000004667 0.000003270 0.000002297 0.000003140 0.000000900 -0.000004971 -0.000006666 0.000002931 0.000003648 0.000000201 0.000001583 0.000003756 0.000001250 0.000000222 -0.000010073 0.000000968 0.000000221 0.000002010 -0.000007207 0.000000524 0.000000088 0.000000413 -0.000001817 -0.000005515 -0.000001112 -0.000007976 0.000004742 -0.000004140 0.000000831 0.000004915 0.000001256 0.000000737 -0.000000729 -0.000000214 -0.000001152 -0.000000992 -0.000000094 0.000003492 0.000000584 0.000000616 -0.000007642 0.000013362 0.000001107 0.000003256 -0.000000792 -0.000006343 0.000002504 0.000000907 0.000001743 0.000003546 -0.000006256 0.000001926 0.000002345 -0.000007842 -0.000000164 -0.000002792 0.000004911 -0.000000852 0.000001158 0.000001924 -0.000001658 0.000003816 -0.000000160 0.000001281 0.000001469 -0.000004569 0.000000049 0.000005128 -0.000005419 0.000000807 0.000003096 -0.000006360 0.000000346 0.000005522 -0.000007952 -0.000000684 0.000002768 -0.000001748 -0.000001731 0.000002563 0.000003321 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5133,-1.524,.8546;-4.3534,.7594,-.3963;-6.0382,-.7853,.9411;-4.5161,-1.8936,-.1509;-3.9971,-.8627,1.6934;1.381,.3009,-1.2113;4.278,-1.9862,2.0331;2.0387,-1.5413,.9408;-4.6168,1.8683,.5254;-5.1153,.6268,-1.642;.751,1.4868,.5991;3.6063,2.4691,-.0094;4.0487,.175,.5172;3.1811,1.2089,.1484;-.3873,1.0357,-.0731;4.0679,-2.4885,-.5742;-2.6121,.6103,-.7079;.0163,.2994,-1.194;1.7334,1.0174,-.0921;-1.7375,1.2068,.201;-2.2027,-.1277,-1.8345;-.8487,-.2944,-2.0977;5.402,.452,.7031;3.4093,-2.079,-1.8807;-4.7514,-.8161,.5965;5.8415,1.7539,.5144;4.907,2.7258,.1702;5.1524,-2.3616,-.5842;3.8342,-3.5165,-.2837;-2.084,1.7701,1.0571;-2.9381,-.5611,-2.4994;-.496,-.8514,-2.9549;6.0906,-.3286,1.0017;3.6418,-1.045,-2.1405;2.3268,-2.2005,-1.8387;3.7999,-2.7248,-2.6703;6.8834,2.0153,.6453;5.2124,3.7566,.0316; Gaussian 16 GINC-HORCAJUELO ALCAMI Optimization Oxazosulfyl CONF15 water EM64L-G16RevC.01 108 C1[X(C15H11F3N2O5S2)] 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 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5133,-1.524,.8546;-4.3534,.7594,-.3963;-6.0382,-.7853,.9411;-4.5161,-1.8936,-.1509;-3.9971,-.8627,1.6934;1.381,.3009,-1.2113;4.278,-1.9862,2.0331;2.0387,-1.5413,.9408;-4.6168,1.8683,.5254;-5.1153,.6268,-1.642;.751,1.4868,.5991;3.6063,2.4691,-.0094;4.0487,.175,.5172;3.1812,1.2089,.1484;-.3873,1.0357,-.0731;4.0679,-2.4885,-.5742;-2.6121,.6103,-.7079;.0163,.2994,-1.194;1.7334,1.0174,-.0921;-1.7375,1.2068,.201;-2.2027,-.1277,-1.8345;-.8487,-.2944,-2.0977;5.402,.452,.7031;3.4093,-2.079,-1.8807;-4.7514,-.8161,.5965;5.8415,1.7539,.5144;4.907,2.7258,.1702;5.1524,-2.3616,-.5842;3.8342,-3.5165,-.2837;-2.084,1.7701,1.0571;-2.9381,-.5611,-2.4994;-.496,-.8514,-2.9549;6.0906,-.3286,1.0017;3.6418,-1.045,-2.1405;2.3268,-2.2005,-1.8387;3.7999,-2.7248,-2.6703;6.8834,2.0153,.6453;5.2124,3.7566,.0316; Optimization Oxazosulfyl CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 1 1 1 2 2 2 2 3 4 5 6 6 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 20 21 21 22 23 23 24 24 24 26 26 27 7 8 13 16 9 10 17 25 25 25 25 18 19 15 19 14 27 14 23 19 18 20 24 28 29 20 21 22 30 22 31 32 26 33 34 35 36 27 37 38 1.479 1.4772 1.813 1.8109 1.4658 1.4662 1.7753 1.9043 1.3325 1.3323 1.3321 1.3649 1.3749 1.3968 1.2897 1.3392 1.3379 1.3992 1.3937 1.48 1.4006 1.3883 1.5194 1.092 1.0935 1.3953 1.4077 1.3847 1.0818 1.3894 1.082 1.0814 1.3869 1.0829 1.0912 1.0901 1.0923 1.3916 1.0822 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 13 9 9 9 10 10 17 18 15 14 1 1 14 12 12 13 11 11 18 1 1 1 24 24 28 2 2 20 6 6 15 6 6 11 15 15 17 17 17 22 18 18 21 13 13 26 16 16 16 34 34 35 2 2 2 3 3 4 23 23 27 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 6 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 8 13 16 13 16 16 10 17 25 17 25 25 19 19 27 14 23 23 13 19 19 18 20 20 24 28 29 28 29 29 20 21 21 15 22 22 11 14 14 17 30 30 22 31 31 21 32 32 26 33 33 34 35 36 35 36 36 3 4 5 4 5 5 27 37 37 26 38 38 117.7728 106.7644 107.6896 108.4627 110.2141 105.181 120.6171 110.4981 105.1027 110.6647 105.0408 103.1234 104.271 104.2017 118.2574 123.9434 116.6296 119.3605 121.9716 114.4049 123.6227 108.6697 131.1276 120.2027 113.7124 104.45 103.042 113.0339 112.9034 108.9031 117.6841 118.0218 124.2747 107.3199 128.0857 124.5926 115.5156 116.7691 127.6602 115.362 122.1364 122.5003 119.8628 120.274 119.8624 115.704 122.3018 121.9941 118.4328 120.7238 120.8375 111.5759 111.5417 107.896 109.0481 108.183 108.4861 108.5153 109.8619 109.8681 109.5372 109.5511 109.4904 118.4545 121.0283 120.5109 123.5029 116.0613 120.4358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 8 8 16 16 7 7 7 8 8 8 13 13 13 9 9 10 10 25 25 9 9 9 10 10 10 17 17 17 19 19 18 18 19 19 15 15 27 27 14 14 1 1 23 23 1 1 14 14 12 12 13 13 11 11 20 20 11 11 18 18 1 1 1 28 28 28 29 29 29 2 2 21 21 2 2 20 20 6 6 15 15 17 17 31 31 13 13 33 33 23 23 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 26 26 26 26 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 18 18 19 19 15 15 19 19 14 14 27 27 14 14 14 14 23 23 23 23 19 19 19 19 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 14 23 14 23 14 23 24 28 29 24 28 29 24 28 29 20 21 20 21 20 21 3 4 5 3 4 5 3 4 5 15 22 11 14 18 20 6 14 13 19 26 38 12 19 12 19 26 33 26 33 6 11 6 11 6 22 6 22 17 30 17 30 34 35 36 34 35 36 34 35 36 15 30 15 30 22 31 22 31 21 32 21 32 18 32 18 32 27 37 27 37 12 38 12 38 -139.114 37.8934 -11.2614 165.746 106.6459 -76.3467 -177.4114 -53.7353 60.0369 52.8989 176.575 -69.6529 -63.8182 59.8579 173.6301 19.2524 -162.2793 155.4818 -26.0499 -92.6347 85.8336 61.5307 -178.7364 -58.2228 -66.6942 53.0387 173.5524 177.3381 -62.929 57.5847 0.9276 -179.563 -1.5738 -179.0853 -0.7806 179.2064 1.4744 178.6676 1.2768 -179.0394 -0.1186 179.88 175.6881 -3.9661 -1.2424 179.1034 -177.1231 2.0077 0.0285 179.1593 110.8775 -66.2854 -69.4447 113.3925 -0.1285 -179.6594 179.8828 0.3518 179.6683 0.0745 -0.3459 -179.9397 62.0087 -60.2273 -179.2849 -56.8664 -179.1024 61.84 178.9537 56.7177 -62.3399 178.6439 -1.7639 0.2802 179.8724 -178.5455 1.7978 -0.1869 -179.8436 -179.667 0.2548 -0.2359 179.6859 0.146 -179.776 179.8042 -0.1179 1.0476 -179.8609 -178.0822 1.0093 -1.0539 178.9476 179.8498 -0.1487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00224 0.00240 0.00297 0.00325 0.00399 0.00595 0.01257 0.01537 0.01607 0.01669 0.01793 0.01837 0.01866 0.01943 0.02126 0.02362 0.02629 0.02716 0.02823 0.02877 0.03154 0.03197 0.03379 0.03580 0.03769 0.03854 0.04366 0.04471 0.04614 0.06342 0.07605 0.08226 0.08459 0.08982 0.09458 0.09502 0.10393 0.10398 0.10918 0.11088 0.12108 0.12224 0.12230 0.13081 0.13179 0.13343 0.13604 0.14005 0.14476 0.14669 0.15098 0.15826 0.16189 0.16462 0.16540 0.17039 0.17346 0.17952 0.18797 0.19760 0.20024 0.21004 0.21007 0.21265 0.21657 0.21828 0.22964 0.23479 0.24566 0.25140 0.26221 0.27149 0.29670 0.30875 0.31946 0.32156 0.33626 0.33737 0.34015 0.34242 0.34361 0.34452 0.34730 0.35511 0.36122 0.36182 0.36369 0.36462 0.36533 0.36772 0.37024 0.38966 0.41709 0.42686 0.43567 0.44735 0.45289 0.46860 0.49135 0.50894 0.50962 0.52429 0.52649 0.54287 0.54714 0.55417 0.56731 0.58575 Angle between quadratic step and forces= 74.05 degrees. 1 2 0.00028068 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.79497 2.79150 3.42608 3.42209 2.76996 2.77075 3.35475 3.59854 2.51801 2.51759 2.51723 2.57926 2.59812 2.63954 2.43709 2.53077 2.52824 2.64410 2.63377 2.79689 2.64667 2.62344 2.87122 2.06356 2.06634 2.63680 2.66009 2.61673 2.04435 2.62552 2.04466 2.04360 2.62089 2.04639 2.06208 2.06005 2.06406 2.62971 2.04503 2.04832 2.05552 1.86339 1.87954 1.89303 1.92360 1.83575 2.10517 1.92856 1.83439 1.93146 1.83331 1.79984 1.81987 1.81866 2.06398 2.16322 2.03557 2.08323 2.12881 1.99674 2.15762 1.89664 2.28861 2.09793 1.98466 1.82300 1.79842 1.97281 1.97054 1.90072 2.05398 2.05987 2.16900 1.87308 2.23552 2.17455 2.01613 2.03801 2.22809 2.01345 2.13168 2.13803 2.09200 2.09918 2.09199 2.01942 2.13457 2.12920 2.06704 2.10703 2.10901 1.94737 1.94677 1.88314 1.90325 1.88815 1.89344 1.89395 1.91745 1.91756 1.91178 1.91203 1.91097 2.06742 2.11234 2.10331 2.15553 2.02565 2.10200 -2.42800 0.66136 -0.19655 2.89281 1.86132 -1.33250 -3.09641 -0.93786 1.04784 0.92326 3.08181 -1.21567 -1.11384 1.04472 3.03042 0.33602 -2.83231 2.71367 -0.45466 -1.61678 1.49808 1.07391 -3.11954 -1.01618 -1.16403 0.92570 3.02906 3.09513 -1.09832 1.00504 0.01619 -3.13397 -0.02747 -3.12563 -0.01362 3.12774 0.02573 3.11834 0.02228 -3.12483 -0.00207 3.13950 3.06634 -0.06922 -0.02168 3.12594 -3.09138 0.03504 0.00050 3.12692 1.93518 -1.15690 -1.21204 1.97907 -0.00224 -3.13565 3.13955 0.00614 3.13580 0.00130 -0.00604 -3.14054 1.08226 -1.05116 -3.12911 -0.99251 -3.12593 1.07931 3.12333 0.98991 -1.08804 3.11792 -0.03079 0.00489 3.13937 -3.11621 0.03138 -0.00326 -3.13886 -3.13578 0.00445 -0.00412 3.13611 0.00255 -3.13768 3.13818 -0.00206 0.01828 -3.13917 -3.10812 0.01762 -0.01839 3.12322 3.13897 -0.00260 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00008 0.00003 -0.00010 0.00008 -0.00005 0.00014 0.00015 0.00013 0.00017 0.00018 0.00017 0.00013 0.00014 0.00012 0.00034 0.00027 0.00032 0.00025 0.00032 0.00025 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00005 0.00001 0.00005 0.00003 0.00002 -0.00016 -0.00020 -0.00002 -0.00007 0.00012 0.00012 0.00000 -0.00000 0.00027 0.00022 0.00032 0.00027 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00007 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00007 -0.00010 0.00000 -0.00003 0.00006 0.00007 -0.00002 -0.00000 -0.00005 -0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00004 0.00002 -0.00005 -0.00004 -0.00003 -0.00003 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00008 0.00003 -0.00010 0.00008 -0.00005 0.00014 0.00015 0.00013 0.00017 0.00018 0.00017 0.00013 0.00014 0.00012 0.00034 0.00027 0.00032 0.00025 0.00032 0.00025 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00005 0.00001 0.00005 0.00003 0.00002 -0.00016 -0.00020 -0.00002 -0.00007 0.00012 0.00012 0.00000 -0.00000 0.00027 0.00022 0.00032 0.00027 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00007 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00007 -0.00010 0.00000 -0.00003 0.00006 0.00007 -0.00002 -0.00000 -0.00005 -0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00004 0.00002 -0.00005 -0.00004 -0.00003 -0.00003 2.79498 2.79150 3.42610 3.42211 2.76997 2.77075 3.35476 3.59854 2.51799 2.51759 2.51720 2.57927 2.59810 2.63953 2.43710 2.53077 2.52823 2.64411 2.63377 2.79688 2.64668 2.62345 2.87121 2.06356 2.06634 2.63680 2.66008 2.61672 2.04435 2.62553 2.04466 2.04360 2.62090 2.04639 2.06208 2.06005 2.06406 2.62972 2.04503 2.04832 2.05551 1.86338 1.87950 1.89304 1.92362 1.83580 2.10515 1.92856 1.83440 1.93146 1.83331 1.79983 1.81988 1.81866 2.06399 2.16323 2.03555 2.08324 2.12879 1.99676 2.15762 1.89664 2.28862 2.09792 1.98470 1.82297 1.79840 1.97281 1.97053 1.90072 2.05397 2.05987 2.16900 1.87308 2.23551 2.17456 2.01613 2.03802 2.22808 2.01345 2.13168 2.13804 2.09200 2.09918 2.09199 2.01941 2.13457 2.12920 2.06704 2.10703 2.10901 1.94737 1.94679 1.88313 1.90325 1.88813 1.89343 1.89395 1.91742 1.91757 1.91179 1.91204 1.91097 2.06742 2.11235 2.10331 2.15553 2.02566 2.10199 -2.42795 0.66128 -0.19652 2.89271 1.86140 -1.33256 -3.09627 -0.93771 1.04797 0.92343 3.08200 -1.21551 -1.11371 1.04485 3.03054 0.33636 -2.83204 2.71399 -0.45440 -1.61646 1.49833 1.07389 -3.11958 -1.01622 -1.16406 0.92566 3.02902 3.09511 -1.09835 1.00500 0.01618 -3.13396 -0.02746 -3.12567 -0.01362 3.12771 0.02573 3.11839 0.02229 -3.12477 -0.00204 3.13952 3.06618 -0.06943 -0.02171 3.12587 -3.09126 0.03516 0.00050 3.12692 1.93545 -1.15668 -1.21172 1.97934 -0.00224 -3.13566 3.13958 0.00616 3.13584 0.00137 -0.00604 -3.14051 1.08227 -1.05118 -3.12912 -0.99250 -3.12595 1.07930 3.12334 0.98989 -1.08805 3.11785 -0.03089 0.00489 3.13933 -3.11615 0.03145 -0.00328 -3.13887 -3.13583 0.00441 -0.00415 3.13609 0.00258 -3.13767 3.13819 -0.00205 0.01832 -3.13915 -3.10808 0.01764 -0.01844 3.12318 3.13894 -0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001390 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.418346e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 4 5 6 6 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 20 21 21 22 23 23 24 24 24 26 26 27 7 8 13 16 9 10 17 25 25 25 25 18 19 15 19 14 27 14 23 19 18 20 24 28 29 20 21 22 30 22 31 32 26 33 34 35 36 27 37 38 1.479 1.4772 1.813 1.8109 1.4658 1.4662 1.7753 1.9043 1.3325 1.3323 1.3321 1.3649 1.3749 1.3968 1.2897 1.3392 1.3379 1.3992 1.3937 1.48 1.4006 1.3883 1.5194 1.092 1.0935 1.3953 1.4077 1.3847 1.0818 1.3894 1.082 1.0814 1.3869 1.0829 1.0912 1.0901 1.0923 1.3916 1.0822 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 13 9 9 9 10 10 17 18 15 14 1 1 14 12 12 13 11 11 18 1 1 1 24 24 28 2 2 20 6 6 15 6 6 11 15 15 17 17 17 22 18 18 21 13 13 26 16 16 16 34 34 35 2 2 2 3 3 4 23 23 27 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 6 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 8 13 16 13 16 16 10 17 25 17 25 25 19 19 27 14 23 23 13 19 19 18 20 20 24 28 29 28 29 29 20 21 21 15 22 22 11 14 14 17 30 30 22 31 31 21 32 32 26 33 33 34 35 36 35 36 36 3 4 5 4 5 5 27 37 37 26 38 38 117.7728 106.7644 107.6896 108.4627 110.2141 105.181 120.6171 110.4981 105.1027 110.6647 105.0408 103.1234 104.271 104.2017 118.2574 123.9434 116.6296 119.3605 121.9716 114.4049 123.6227 108.6697 131.1276 120.2027 113.7124 104.45 103.042 113.0339 112.9034 108.9031 117.6841 118.0218 124.2747 107.3199 128.0857 124.5926 115.5156 116.7691 127.6602 115.362 122.1364 122.5003 119.8628 120.274 119.8624 115.704 122.3018 121.9941 118.4328 120.7238 120.8375 111.5759 111.5417 107.896 109.0481 108.183 108.4861 108.5153 109.8619 109.8681 109.5372 109.5511 109.4904 118.4545 121.0283 120.5109 123.5029 116.0613 120.4358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 8 8 16 16 7 7 7 8 8 8 13 13 13 9 9 10 10 25 25 9 9 9 10 10 10 17 17 17 19 19 18 18 19 19 15 15 27 27 14 14 1 1 23 23 1 1 14 14 12 12 13 13 11 11 20 20 11 11 18 18 1 1 1 28 28 28 29 29 29 2 2 21 21 2 2 20 20 6 6 15 15 17 17 31 31 13 13 33 33 23 23 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 26 26 26 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 18 18 19 19 15 15 19 19 14 14 27 27 14 14 14 14 23 23 23 23 19 19 19 19 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 14 23 14 23 14 23 24 28 29 24 28 29 24 28 29 20 21 20 21 20 21 3 4 5 3 4 5 3 4 5 15 22 11 14 18 20 6 14 13 19 26 38 12 19 12 19 26 33 26 33 6 11 6 11 6 22 6 22 17 30 17 30 34 35 36 34 35 36 34 35 36 15 30 15 30 22 31 22 31 21 32 21 32 18 32 18 32 27 37 27 37 12 38 12 -139.114 37.8934 -11.2614 165.746 106.6459 -76.3467 -177.4114 -53.7353 60.0369 52.8989 176.575 -69.6529 -63.8182 59.8579 173.6301 19.2524 -162.2793 155.4818 -26.0499 -92.6347 85.8336 61.5307 -178.7364 -58.2228 -66.6942 53.0387 173.5524 177.3381 -62.929 57.5847 0.9276 -179.563 -1.5738 -179.0853 -0.7806 179.2064 1.4744 178.6676 1.2768 -179.0394 -0.1186 179.88 175.6881 -3.9661 -1.2424 179.1034 -177.1231 2.0077 0.0285 179.1593 110.8775 -66.2854 -69.4447 113.3925 -0.1285 -179.6594 179.8828 0.3518 179.6683 0.0745 -0.3459 -179.9397 62.0087 -60.2273 -179.2849 -56.8664 -179.1024 61.84 178.9537 56.7177 -62.3399 178.6439 -1.7639 0.2802 179.8724 -178.5455 1.7978 -0.1869 -179.8436 -179.667 0.2548 -0.2359 179.6859 0.146 -179.776 179.8042 -0.1179 1.0476 -179.8609 -178.0822 1.0093 -1.0539 178.9476 179.8498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 676 A 676 1088 703 107 107 2937.5305834519 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464212558 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.286321 0.000000 9.580363 2.648255 0.000000 8.100474 2.669271 2.176625 0.000000 7.585958 2.669224 2.176655 2.175656 0.000000 3.484837 5.810238 7.801156 6.380909 6.222207 0.000000 1.479034 9.377737 10.443106 9.061693 8.357954 4.914204 0.000000 1.477200 6.923865 8.112174 6.654365 6.120281 2.908165 2.530964 0.000000 8.815541 1.465799 3.038889 3.823532 3.034201 6.437980 9.810605 7.489547 0.000000 9.236338 1.466219 3.085205 2.989108 3.820151 6.518726 10.419586 7.908866 2.547060 0.000000 4.093893 5.251162 7.167434 6.303250 5.409413 2.254111 5.153435 3.308176 5.381826 6.338348 0.000000 4.086450 8.150472 10.223062 9.220940 8.474203 3.331302 4.946932 4.409420 8.262372 9.062298 3.080281 0.000000 1.813005 8.471866 10.141416 8.836366 8.197332 3.181217 2.649796 2.676826 8.829454 9.425772 3.550043 2.394926 0.000000 2.842122 7.567614 9.465834 8.304366 7.629310 2.431830 3.868360 3.081694 7.834876 8.507344 2.487201 1.339225 1.399198 0.000000 4.756762 3.988842 6.023055 5.062934 4.444656 2.227703 5.944170 3.681596 4.352026 4.998210 1.396782 4.243546 4.557176 3.579535 0.000000 1.810894 9.027710 10.360027 8.614957 8.534034 3.925024 2.663566 2.703715 9.778311 9.755820 5.308642 5.010964 2.878514 3.870368 5.702648 0.000000 6.672084 1.775259 4.050339 3.194497 3.139153 4.036649 7.856782 5.383074 2.668811 2.671793 3.713063 6.527772 6.786566 5.886736 2.352384 7.365007 0.000000 4.444098 4.465693 6.510916 5.141903 5.078858 1.364884 5.813825 3.469204 5.184946 5.161452 2.272667 4.358829 4.382291 3.556105 1.400559 4.957032 2.690989 0.000000 3.243833 6.099877 8.044553 6.894413 6.289780 1.374866 4.473597 2.776104 6.436651 7.032696 1.289655 2.371080 2.538047 1.480049 2.120870 4.239557 4.407768 2.162945 0.000000 5.954352 2.720331 4.797165 4.178156 3.408253 3.541250 7.052508 4.728483 2.972123 3.891337 2.535574 5.494853 5.885983 4.918899 1.388267 6.925219 1.395336 2.417665 3.488347 0.000000 6.469392 2.735159 4.779899 3.362179 4.025670 3.662721 7.772542 5.262112 3.921907 3.014840 4.153723 6.619628 6.686031 5.891079 2.784222 6.817811 1.407657 2.348747 4.454258 2.478051 0.000000 5.408771 4.035873 6.033748 4.449361 4.960617 2.472236 6.797768 4.373139 5.075088 4.388565 3.606155 5.643158 5.571653 4.852317 2.465987 5.595427 2.420633 1.384711 3.522880 2.885724 1.389365 0.000000 2.737636 9.821949 11.509339 10.227338 9.542117 4.455943 2.996217 3.916817 10.119940 10.776910 4.765840 2.792892 1.393734 2.410920 5.870161 3.472469 8.138881 5.712078 3.796087 7.196742 8.037829 6.890044 0.000000 2.792998 8.397671 9.944465 8.114096 8.313207 3.197803 4.010203 3.182581 9.262298 8.946912 5.092301 4.921992 3.352550 3.870433 5.232941 1.519387 6.698201 4.200135 3.949172 6.451345 5.941790 4.622035 4.129528 0.000000 8.298966 1.904265 1.332476 1.332251 1.332058 6.490233 9.217583 6.837403 2.688740 2.687963 5.964880 9.000638 8.856174 8.199252 4.787807 9.052512 2.883207 5.213561 6.774132 3.651409 3.588794 4.770944 10.232843 8.621461 0.000000 4.034897 10.283702 12.155505 11.001151 10.248635 4.998475 4.328865 5.049859 10.458927 11.223656 5.098222 2.404532 2.388878 2.740114 6.297526 4.725312 8.617721 6.242379 4.217419 7.605119 8.588777 7.468428 1.386917 5.132564 10.900529 0.000000 4.524562 9.483844 11.520416 10.499350 9.720144 4.496812 5.105843 5.198986 9.568941 10.398821 4.357972 1.337887 2.713641 2.297824 5.562872 5.333655 7.860253 5.627430 3.613775 6.815953 7.918951 6.884286 2.387298 5.434710 10.296247 1.391584 0.000000 2.336381 10.006891 11.403584 9.689519 9.547186 4.658923 2.784972 3.562868 10.703366 10.745952 5.965188 5.104562 2.977537 4.143876 6.518590 1.091988 8.314816 5.816611 4.832177 7.798790 7.787946 6.525216 3.104207 2.190741 10.093035 4.314985 5.148961 0.000000 2.317042 9.237565 10.316149 8.507516 8.501793 4.631444 2.811823 2.936735 10.053334 9.955107 5.942880 5.996129 3.783424 4.789839 6.211879 1.093458 7.665830 5.474079 5.000581 7.320340 7.094557 5.966763 4.379566 2.190282 9.043183 5.695838 6.350064 1.778132 0.000000 6.497762 2.878234 4.709503 4.560367 3.316094 4.394422 7.452326 5.289151 2.589894 4.216747 2.885654 5.831419 6.359737 5.372375 2.166890 7.657854 2.177024 3.412010 4.057041 1.081823 3.460839 3.967476 7.609337 7.322799 3.743805 7.944044 7.111542 8.493000 8.047985 0.000000 7.334607 2.858321 4.636582 3.127409 4.334944 4.588840 8.639861 6.128952 4.227255 2.624161 5.234878 7.629676 7.645782 6.898516 3.865669 7.517033 2.165148 3.342592 5.487253 3.443722 1.081990 2.144309 8.991068 6.555684 3.596864 9.566798 8.914965 8.506888 7.714113 4.337386 0.000000 5.571176 4.901148 6.774912 5.010924 5.819313 2.809091 6.997053 4.698550 6.040768 5.024608 4.433150 6.044046 5.810611 5.234185 3.446409 5.401548 3.415188 2.165023 4.081443 3.967002 2.166092 1.081425 7.061528 4.232272 5.542759 7.680284 7.194082 6.309151 5.743504 5.048793 2.501172 0.000000 2.844842 10.593162 12.137512 10.783250 10.125477 5.241479 2.664028 4.229918 10.940796 11.553025 5.654099 3.875607 2.158090 3.399512 6.706661 3.352620 8.918576 6.489408 4.689657 8.017264 8.767160 7.600092 1.082902 4.308324 10.860525 2.153132 3.379593 2.743822 4.111718 8.439830 9.686537 7.701318 0.000000 3.035804 8.379841 10.161981 8.439731 8.548957 2.790270 4.325458 3.508602 9.154178 8.929134 4.719321 4.109919 2.952473 3.245195 4.983678 2.172242 6.625979 3.980882 3.477261 6.284060 5.923968 4.553034 3.664012 1.091204 8.831165 4.440784 4.599886 2.537237 3.097229 7.136797 6.607446 4.221592 4.047581 0.000000 3.019754 7.447647 8.927676 7.054617 7.365957 2.746826 4.340964 2.871046 8.387992 7.963482 4.692793 5.175776 3.762750 4.037686 4.577879 2.171004 5.794176 3.464626 3.709154 5.682302 4.981291 3.712774 4.790944 1.090131 7.612359 5.790268 5.912871 3.095776 2.534123 6.603536 5.553724 3.321764 5.073247 1.776390 0.000000 3.734843 9.153568 10.657958 8.728880 9.127035 4.139357 4.785050 4.188389 10.106957 9.579709 6.141878 5.839064 4.316379 4.878786 6.198373 2.126377 7.489188 5.063683 4.992192 7.373224 6.593546 5.276808 4.902948 1.092252 9.350941 5.862534 6.245310 2.512610 2.514739 8.289641 7.078962 4.695210 4.947021 1.768501 1.771010 0.000000 4.891656 11.354686 13.224946 12.077323 11.303434 6.054950 4.972580 6.017333 11.501790 12.293405 6.155357 3.372502 3.382102 3.821502 7.371517 5.449693 9.693831 7.313358 5.297390 8.670094 9.659198 8.523201 2.154523 5.934143 11.974528 1.082184 2.153317 4.864762 6.384490 8.980198 10.629667 8.696834 2.499897 5.256826 6.686284 6.555205 0.000000 5.607885 10.033550 12.166879 11.251735 10.436242 5.307211 6.152931 6.242321 10.021165 10.920527 5.037741 2.058894 3.797058 3.260398 6.226675 6.377964 8.465793 6.360405 4.429703 7.404802 8.576429 7.594880 3.377385 6.400218 10.977595 2.153972 1.083924 6.149427 7.409194 7.631225 9.564539 7.920798 4.289569 5.499098 6.878388 7.162723 2.490100 0.000000 C15H11F3N2O5S2 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 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4594,1.5502,-.6005;-4.4731,-.7327,.1252;-6.0869,.9463,-1.1356;-4.6007,1.9335,.1111;-4.016,1.0636,-1.7954;1.2271,-.4229,1.2072;4.2762,2.1052,-1.7015;1.9898,1.5943,-.7439;-4.7088,-1.7519,-.9015;-5.2842,-.7013,1.3463;.6608,-1.4352,-.7256;3.4794,-2.5046,-.0931;3.9646,-.1788,-.3948;3.073,-1.23,-.1548;-.4998,-1.0307,-.062;3.9639,2.3769,.9297;-2.7448,-.6345,.5185;-.1358,-.4021,1.1354;1.6184,-1.0418,.0436;-1.8391,-1.1593,-.4042;-2.3751,-.0047,1.7219;-1.0316,.1203,2.053;5.3217,-.4558,-.5502;3.2483,1.8617,2.167;-4.8152,.9297,-.7382;5.7408,-1.7748,-.4609;4.7839,-2.7613,-.2425;5.0458,2.2356,.9718;3.7519,3.4295,.7229;-2.1554,-1.6399,-1.3203;-3.1331,.3775,2.3928;-.7091,.5945,2.9699;6.0293,.3392,-.7502;3.4602,.8058,2.3426;2.1696,2.0005,2.0926;3.6121,2.4298,3.0261;6.7848,-2.0372,-.5727;5.0738,-3.8041,-.1843; 0.3850165 0.0767676 0.0722577 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= 676 RedAO= T EigKep= 1.52D-06 NBF= 676 NBsUse= 672 1.00D-06 EigRej= 9.21D-07 NBFU= 672 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= 688 688 688 688 688 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2160.11444528435 -2160.11444528430 0.000000000047 -2160.11444528 2 2.154142204705e+03 -1.096488000499e+04 3.713132327761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548745826 LenY= 7548250914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11808 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.05D-14 1.00D-09 XBig12= 3.60D+02 8.43D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.05D-14 1.00D-09 XBig12= 6.07D+01 9.55D-01. 114 vectors produced by pass 2 Test12= 6.05D-14 1.00D-09 XBig12= 6.76D-01 8.16D-02. 114 vectors produced by pass 3 Test12= 6.05D-14 1.00D-09 XBig12= 4.92D-03 5.03D-03. 114 vectors produced by pass 4 Test12= 6.05D-14 1.00D-09 XBig12= 1.77D-05 4.44D-04. 110 vectors produced by pass 5 Test12= 6.05D-14 1.00D-09 XBig12= 3.97D-08 1.47D-05. 66 vectors produced by pass 6 Test12= 6.05D-14 1.00D-09 XBig12= 7.49D-11 4.92D-07. 6 vectors produced by pass 7 Test12= 6.05D-14 1.00D-09 XBig12= 1.11D-13 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 752 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 356.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 459.232 -16.429 317.643 -15.107 26.152 292.707 471.384 -8.226 344.168 -14.206 33.088 330.750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39229S 2024-08-23T10:36:55.000 -89.09123 -89.06933 -24.75561 -24.75546 -24.75540 -19.22353 -19.16022 -19.16005 -19.13862 -19.13698 -14.34652 -14.34321 -10.47397 -10.30312 -10.26642 -10.26596 -10.24191 -10.24131 -10.23643 -10.23366 -10.22230 -10.22066 -10.21784 -10.21652 -10.20899 -10.20490 -10.17185 -8.15587 -8.13410 -6.11845 -6.11778 -6.11663 -6.09697 -6.09598 -6.09449 -1.36553 -1.27747 -1.27737 -1.16208 -1.15259 -1.12885 -1.05072 -1.02487 -0.98585 -0.96023 -0.90059 -0.85122 -0.83060 -0.81278 -0.80428 -0.78337 -0.76976 -0.72521 -0.70793 -0.68541 -0.66800 -0.65921 -0.64781 -0.64101 -0.64063 -0.62593 -0.61269 -0.60774 -0.56571 -0.54996 -0.54523 -0.53277 -0.52879 -0.51579 -0.51349 -0.51064 -0.50712 -0.49877 -0.49419 -0.48993 -0.48175 -0.47944 -0.47894 -0.47574 -0.46799 -0.46210 -0.46091 -0.45526 -0.43709 -0.43296 -0.42878 -0.41976 -0.41090 -0.39798 -0.39774 -0.38707 -0.37788 -0.37254 -0.37051 -0.36409 -0.36136 -0.35216 -0.34809 -0.33582 -0.33081 -0.32823 -0.32067 -0.31799 -0.30195 -0.29361 -0.28702 -0.27009 -0.07750 -0.06850 -0.06581 -0.04813 -0.00359 -0.00143 0.00105 0.01150 0.01565 0.01878 0.02036 0.02379 0.03024 0.03220 0.03447 0.03854 0.04050 0.04431 0.04727 0.05186 0.05327 0.05599 0.05765 0.06385 0.06520 0.06705 0.06868 0.07267 0.07580 0.07751 0.08050 0.08371 0.08783 0.08956 0.09154 0.09721 0.10411 0.10549 0.10847 0.11365 0.11723 0.12034 0.12181 0.12285 0.12663 0.13204 0.13433 0.13641 0.14157 0.14372 0.14640 0.14804 0.15167 0.15481 0.15796 0.15962 0.16159 0.16480 0.16833 0.17224 0.17596 0.17900 0.18081 0.18329 0.18520 0.18850 0.19336 0.19415 0.19771 0.20064 0.20179 0.20398 0.20659 0.21042 0.21238 0.21428 0.21654 0.21734 0.21954 0.22291 0.22706 0.22740 0.23437 0.23656 0.23919 0.24171 0.24473 0.24586 0.25052 0.25380 0.25861 0.26144 0.26438 0.26861 0.26934 0.27797 0.27900 0.28119 0.28345 0.28719 0.28908 0.29136 0.29358 0.29646 0.29928 0.30179 0.30556 0.30864 0.30934 0.31408 0.31591 0.31935 0.32508 0.32694 0.33225 0.33778 0.33960 0.34162 0.34508 0.34906 0.34969 0.35061 0.35460 0.35621 0.36268 0.36366 0.36468 0.37282 0.37480 0.37840 0.38281 0.38498 0.39228 0.39698 0.40355 0.40727 0.41000 0.41122 0.41447 0.41661 0.42014 0.43128 0.43433 0.44027 0.44118 0.44621 0.45592 0.45757 0.46433 0.47008 0.47645 0.48854 0.49155 0.49983 0.50607 0.51011 0.52101 0.52594 0.52706 0.53874 0.54385 0.54525 0.55326 0.56647 0.56708 0.56925 0.58046 0.58605 0.59347 0.59873 0.60837 0.61674 0.62346 0.62982 0.63821 0.64409 0.64934 0.65823 0.66356 0.67052 0.67303 0.67808 0.68240 0.68528 0.69356 0.69867 0.70447 0.71027 0.71359 0.71742 0.72989 0.73583 0.73894 0.74146 0.75194 0.75244 0.76070 0.76479 0.77035 0.77952 0.78930 0.79189 0.79743 0.80857 0.81099 0.81424 0.82654 0.83647 0.84161 0.84755 0.85512 0.85885 0.87154 0.87949 0.88193 0.88605 0.89233 0.89741 0.91229 0.91294 0.92189 0.93241 0.93452 0.95140 0.95385 0.96234 0.96640 0.97144 0.98240 0.98821 0.99325 0.99703 1.00579 1.01448 1.01750 1.02438 1.03021 1.03776 1.04323 1.05024 1.05632 1.06375 1.07862 1.07966 1.08670 1.09568 1.10196 1.10780 1.11128 1.12981 1.13811 1.14085 1.14751 1.15478 1.16243 1.16695 1.17760 1.17879 1.18694 1.19125 1.20026 1.20844 1.21364 1.22652 1.23566 1.24618 1.25487 1.25974 1.26954 1.27235 1.28213 1.28445 1.30181 1.31975 1.33953 1.34769 1.36943 1.38313 1.39000 1.39972 1.40306 1.40977 1.41257 1.41749 1.43274 1.44337 1.44961 1.45875 1.46748 1.47186 1.48078 1.49661 1.49862 1.50976 1.51851 1.52120 1.53807 1.54558 1.54982 1.55349 1.57448 1.57991 1.58805 1.59595 1.60285 1.60780 1.61900 1.62933 1.63275 1.64142 1.64768 1.65107 1.66969 1.67267 1.67834 1.68380 1.69593 1.69994 1.70698 1.72501 1.72939 1.73676 1.74725 1.75391 1.76737 1.77420 1.79158 1.79490 1.80458 1.81416 1.82871 1.83637 1.85256 1.86515 1.87766 1.88129 1.88992 1.89339 1.89947 1.90927 1.91156 1.92312 1.93454 1.93689 1.94229 1.95460 1.95657 1.96823 1.97421 1.99562 2.00049 2.00811 2.01550 2.02094 2.02600 2.03467 2.05697 2.07880 2.08504 2.09621 2.10817 2.11593 2.14341 2.14997 2.15626 2.16726 2.17988 2.19383 2.20866 2.21330 2.24415 2.25993 2.28572 2.31980 2.33150 2.35926 2.37380 2.39294 2.40270 2.41444 2.43196 2.46004 2.47727 2.48135 2.52767 2.54137 2.55731 2.56169 2.56922 2.60093 2.61988 2.63680 2.63998 2.65107 2.67374 2.67984 2.68331 2.69085 2.69623 2.71674 2.72059 2.72747 2.73123 2.73931 2.74557 2.75003 2.76593 2.77652 2.78040 2.78508 2.78783 2.79402 2.80661 2.81140 2.81539 2.81760 2.82751 2.83493 2.84215 2.85412 2.85747 2.86378 2.86982 2.88181 2.88230 2.89506 2.90687 2.91150 2.91869 2.92214 2.93440 2.93841 2.95500 2.97011 2.98476 2.98905 2.99682 3.00895 3.01128 3.02090 3.03648 3.05561 3.06711 3.07654 3.08672 3.10592 3.15511 3.17092 3.17915 3.19764 3.22592 3.23917 3.25230 3.29134 3.31899 3.33743 3.39825 3.42107 3.43667 3.46037 3.48501 3.49495 3.50808 3.52568 3.55417 3.58733 3.61347 3.61866 3.67153 3.67944 3.70834 3.71407 3.72558 3.73068 3.73672 3.73913 3.75393 3.76633 3.78328 3.82176 3.82958 3.85221 3.85529 3.87988 3.90895 3.92860 3.98163 4.01208 4.03247 4.07254 4.07823 4.16748 4.16894 4.17141 4.18470 4.20068 4.21774 4.33981 4.43138 4.45081 4.53793 4.80765 4.89472 4.90121 5.01433 5.02846 5.03423 5.04208 5.05046 5.07108 5.07614 5.08197 5.10424 5.13214 5.14644 5.16787 5.21114 5.27684 5.31674 5.52262 5.83903 6.26112 6.29333 6.32775 6.32989 6.34477 6.36726 6.38180 6.73252 6.73643 8.14134 8.19580 17.36621 17.37441 17.40278 17.43456 17.53754 17.54788 23.44769 23.58706 23.64801 23.84793 23.86354 23.89305 23.91184 23.94287 23.98373 23.99069 24.01720 24.03443 24.08127 24.12202 24.15851 35.63775 35.65947 49.84552 49.88181 49.88775 49.91164 49.94707 66.71425 66.71785 66.76855 189.25878 189.32437 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.561921 0.843054 -0.069844 -0.038776 -0.034707 0.091520 -0.246555 -0.244848 -0.206654 -0.187779 0.140108 0.007641 0.519863 -0.615570 -0.303127 -0.512209 -0.033897 0.940570 -0.788910 -0.574818 -0.172603 -0.613455 -0.000447 -0.513367 0.086586 -0.264379 -0.076600 0.274746 0.276018 0.202487 0.209912 0.190842 0.217531 0.182412 0.184596 0.188006 0.193560 0.187172 -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 S S F F F O O O O O N N C C C C C C C C C C C C C C C 0.561921 0.843054 -0.069844 -0.038776 -0.034707 0.091520 -0.246555 -0.244848 -0.206654 -0.187779 0.140108 0.007641 0.519863 -0.615570 -0.303127 0.038555 -0.033897 0.940570 -0.788910 -0.372332 0.037309 -0.422613 0.217084 0.041647 0.086586 -0.070819 0.110573 0.00000 5.43804984e+00 7.41028973e-01 3.19293947e+00 4.59231763e+02 -1.64290113e+01 3.17643372e+02 -1.51070196e+01 2.61523909e+01 2.92706718e+02 -8.3150 -4.3508 0.0002 0.0007 0.0009 7.0658 20.4613 21.9304 27.5801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0664 21.7318 27.1024 42.9812 50.8955 62.5027 67.1632 76.8683 107.1583 117.5849 144.5049 179.0593 183.1955 193.4974 203.6185 214.1820 223.3585 249.2400 259.8332 279.0334 286.9220 294.7352 302.3948 320.3484 351.5536 366.3705 394.3205 401.3561 423.9605 434.7958 463.6913 482.7688 502.7615 510.0093 531.7767 532.9373 546.6410 568.6410 576.7643 609.0479 620.4378 651.9861 686.3200 717.7260 748.0961 753.9930 762.7799 767.7544 788.9101 794.7766 821.5590 827.9315 843.1012 908.9624 927.8392 942.2592 971.7189 983.5810 984.6888 1024.6854 1029.7392 1036.4062 1055.1885 1057.6407 1074.2620 1083.3283 1085.2253 1116.3560 1142.4561 1150.8681 1154.8642 1158.3889 1159.8411 1193.7297 1213.8491 1243.5633 1251.0513 1254.1465 1263.9097 1282.8154 1289.7808 1309.2884 1316.3308 1384.3319 1412.0030 1431.2862 1448.6509 1454.9348 1468.2682 1475.7251 1477.9221 1477.9985 1590.8353 1601.1175 1615.1623 1642.6116 1659.9171 3048.6106 3062.1871 3115.1540 3118.3823 3137.5532 3192.4802 3201.8357 3209.1789 3217.7441 3217.9748 3224.1721 10.9311 10.6584 4.8121 16.4261 8.0481 6.7934 5.3151 3.8512 3.3607 11.2658 4.8758 5.2960 13.7116 7.2784 10.9601 4.1494 3.0290 10.7311 1.8343 5.9756 7.8554 10.9487 6.2623 5.7137 8.4933 6.7897 6.8091 8.9644 4.1035 4.0347 5.8144 5.8853 12.7326 7.5401 5.6830 11.3714 16.3883 12.2338 4.4617 6.4498 5.2965 7.4009 5.8854 8.8912 7.2059 12.3113 4.1329 4.0310 1.5258 3.9416 1.4822 1.5921 6.1173 1.4598 6.5215 12.5176 1.3324 1.7676 1.3652 1.4170 4.7013 8.9931 4.4283 2.2083 2.9344 2.4004 2.7151 2.4337 2.5281 4.7106 12.9458 4.2132 1.5552 11.2363 3.1255 4.0206 15.1271 2.3016 1.2529 5.0784 1.4827 1.3740 3.5704 7.7509 1.2080 1.0893 2.5692 3.8305 2.1548 1.0420 2.0772 1.1723 6.8614 5.7000 6.9569 8.2757 9.8629 1.0350 1.0592 1.1038 1.1048 1.1053 1.0909 1.0921 1.0907 1.0981 1.0940 1.0970 0.0026 0.0030 0.0021 0.0179 0.0123 0.0156 0.0141 0.0134 0.0227 0.0918 0.0600 0.1000 0.2711 0.1606 0.2677 0.1122 0.0890 0.3928 0.0730 0.2741 0.3810 0.5604 0.3374 0.3455 0.6185 0.5370 0.6238 0.8508 0.4346 0.4494 0.7366 0.8082 1.8962 1.1555 0.9469 1.9029 2.8853 2.3307 0.8745 1.4096 1.2013 1.8536 1.6333 2.6985 2.3760 4.1237 1.4168 1.3999 0.5595 1.4669 0.5894 0.6430 2.5619 0.7106 3.3078 6.5481 0.7412 1.0075 0.7799 0.8766 2.9371 5.6914 2.9050 1.4554 1.9952 1.6598 1.8840 1.7870 1.9441 3.6760 10.1728 3.3310 1.2326 9.4337 2.7133 3.6634 13.9494 2.1329 1.1792 4.9238 1.4532 1.3877 3.6450 8.7515 1.4190 1.3147 3.1767 4.7774 2.7369 1.3370 2.6731 1.5088 10.2309 8.6093 10.6929 13.1560 16.0113 5.6678 5.8518 6.3107 6.3297 6.4106 6.5509 6.5963 6.6181 6.6990 6.6747 6.7186 1.0333 1.4162 5.1436 0.1470 3.5501 1.8253 2.6887 2.9475 9.2942 0.4978 8.5734 5.5374 10.3725 9.6740 2.5249 2.2921 0.7413 6.1174 5.2255 2.9956 1.3050 1.8244 1.4096 2.0285 9.6358 8.8148 27.9481 13.0251 31.6449 4.5116 9.6629 24.0442 87.5024 101.7371 31.0473 100.1640 1.3885 136.6981 14.2271 50.9287 155.5184 10.8716 118.2960 42.1794 29.7814 20.2223 25.2741 8.1400 94.9734 49.6014 25.8853 47.3183 51.2148 21.5896 13.1087 28.2078 2.9429 27.1651 1.3142 1.2993 286.1875 218.3122 255.5171 55.1085 128.5738 60.9313 147.5448 27.2409 112.2131 291.2348 341.5511 340.6953 33.1390 554.7311 8.9672 227.6811 492.7827 75.8684 21.0566 3.1938 7.6623 28.6910 62.8435 3.5916 6.4159 10.8068 111.4582 87.7764 62.2240 13.5037 0.6989 21.4123 111.6065 39.9463 28.3581 7.2501 96.4207 12.3243 6.0966 12.2443 6.8869 11.4788 10.9300 2.4526 7.2813 4.2469 12.8118 2.4760 0.09 -0.02 -0.08 -0.00 -0.06 -0.09 -0.12 0.01 0.15 -0.15 -0.06 0.24 -0.14 0.21 0.12 -0.02 0.04 0.01 0.09 -0.09 -0.11 0.08 0.01 -0.06 0.06 0.06 -0.22 -0.00 -0.26 -0.09 0.03 0.07 -0.02 -0.02 0.01 0.17 0.04 -0.02 0.02 0.01 0.02 0.06 0.01 0.05 -0.05 0.11 0.04 -0.12 -0.01 -0.00 -0.08 -0.02 0.04 -0.03 0.01 0.05 0.01 0.02 0.04 -0.08 -0.04 -0.03 -0.06 -0.05 -0.00 -0.03 0.04 -0.06 0.06 0.10 0.09 -0.10 -0.11 0.03 0.12 0.01 -0.06 0.16 -0.02 -0.02 0.22 0.11 0.02 -0.11 0.13 0.03 -0.15 0.05 0.06 -0.09 -0.06 -0.07 -0.06 -0.08 -0.02 -0.01 0.06 -0.09 0.03 0.08 0.09 -0.07 0.11 0.11 -0.10 0.12 0.11 -0.11 0.00 -0.09 0.21 -0.04 -0.03 0.30 0.16 0.02 0.07 -0.02 -0.02 0.06 -0.16 -0.17 0.06 -0.13 -0.03 -0.09 -0.21 -0.12 -0.08 0.01 0.12 -0.10 0.27 0.02 0.15 0.17 0.10 -0.04 -0.02 -0.09 0.13 0.03 0.01 0.09 -0.02 0.06 -0.06 -0.09 -0.01 -0.14 0.05 -0.02 0.03 -0.02 0.02 -0.07 -0.01 0.09 -0.06 0.10 -0.06 0.13 -0.00 0.07 -0.02 0.01 0.13 -0.08 -0.01 0.08 -0.08 -0.02 0.06 -0.02 0.02 0.12 -0.05 0.02 0.15 -0.08 0.04 -0.08 0.07 -0.02 -0.04 0.07 -0.14 -0.09 -0.02 -0.03 -0.11 0.00 -0.10 -0.07 -0.10 0.09 -0.12 0.21 0.18 -0.04 0.14 -0.03 0.01 0.01 0.03 0.13 -0.04 0.04 0.19 -0.11 0.10 -0.11 0.14 -0.10 -0.05 0.07 -0.00 0.03 0.00 -0.04 -0.08 0.11 -0.04 -0.16 0.03 -0.16 -0.09 -0.16 0.02 0.02 0.01 -0.02 -0.01 -0.01 -0.01 -0.04 -0.06 -0.02 -0.01 -0.07 -0.01 -0.05 -0.05 -0.03 0.01 0.06 -0.08 0.01 -0.07 0.00 0.08 0.17 0.00 -0.03 0.00 -0.04 0.00 -0.02 -0.01 0.08 0.02 -0.04 0.03 0.06 -0.01 0.01 -0.04 -0.02 0.04 0.03 -0.02 0.05 0.02 0.21 -0.02 -0.03 -0.03 0.00 0.01 -0.03 0.00 0.05 -0.02 0.05 0.04 -0.01 0.04 0.00 -0.04 -0.04 0.04 -0.05 -0.04 0.06 -0.02 -0.01 -0.09 0.35 -0.07 0.03 -0.01 -0.03 -0.05 -0.04 -0.02 -0.07 -0.05 0.01 0.01 0.21 -0.03 -0.16 0.19 -0.01 0.04 0.01 0.07 -0.02 -0.05 -0.07 0.04 -0.06 -0.07 0.08 -0.02 -0.03 -0.15 0.36 -0.08 -0.04 0.34 -0.06 0.17 0.45 -0.12 0.02 -0.05 -0.04 -0.12 -0.06 0.00 0.04 -0.03 -0.00 0.01 0.01 0.01 -0.04 -0.16 0.20 0.45 0.46 0.03 -0.15 -0.39 -0.17 -0.32 0.01 -0.08 0.02 -0.06 0.00 -0.01 -0.03 -0.03 0.03 0.00 0.01 -0.04 0.03 0.01 -0.03 0.03 0.03 -0.04 0.05 0.01 0.05 0.01 0.01 0.02 0.02 -0.00 0.02 0.02 0.01 -0.04 -0.03 0.02 -0.01 0.02 0.01 -0.04 0.01 -0.06 0.00 0.02 -0.02 -0.00 0.02 0.05 -0.06 0.01 -0.07 -0.00 0.00 -0.10 0.02 0.01 0.04 0.05 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.04 0.05 0.09 0.06 0.03 0.09 -0.02 0.05 -0.02 -0.06 0.01 -0.01 0.03 0.10 -0.09 0.00 -0.11 0.01 -0.00 -0.16 0.06 0.00 0.05 0.06 0.03 0.00 0.00 -0.00 -0.03 0.01 -0.00 0.01 -0.00 0.05 0.07 0.12 0.08 0.04 0.11 0.09 0.05 -0.04 -0.06 -0.05 0.03 0.12 0.10 -0.02 0.18 -0.05 0.02 0.15 -0.11 0.04 -0.06 0.02 -0.02 0.16 0.00 -0.01 0.10 0.10 -0.10 -0.09 -0.04 0.03 -0.09 0.00 0.01 -0.05 0.14 -0.08 -0.12 0.06 -0.02 0.00 0.03 -0.01 -0.06 0.07 -0.05 -0.06 0.05 -0.03 0.05 0.05 -0.03 -0.06 -0.12 0.06 -0.06 -0.04 0.01 -0.06 0.11 -0.07 -0.06 0.00 -0.01 -0.07 -0.22 0.11 -0.06 -0.18 0.09 -0.00 -0.04 0.06 -0.08 0.13 -0.07 0.11 -0.03 0.02 -0.07 -0.06 0.08 -0.12 -0.01 0.04 0.04 -0.04 0.05 0.15 0.06 -0.07 -0.06 0.07 -0.04 -0.07 -0.32 0.16 -0.07 -0.25 0.13 0.05 -0.07 0.09 -0.18 0.12 -0.03 -0.07 0.21 -0.16 -0.11 0.12 -0.06 -0.07 -0.11 0.13 -0.18 -0.02 0.05 -0.02 -0.02 -0.02 0.01 0.06 0.05 -0.05 -0.09 -0.07 -0.16 0.06 -0.05 -0.03 0.03 0.00 0.03 -0.16 -0.03 -0.06 -0.03 -0.05 -0.02 -0.05 0.02 -0.05 0.02 0.11 0.07 0.12 0.09 -0.00 0.12 -0.17 0.04 -0.01 -0.04 0.02 0.00 0.02 0.02 -0.02 -0.07 0.01 0.07 -0.11 -0.01 0.02 -0.04 0.03 0.05 -0.02 0.04 -0.11 -0.02 0.01 -0.02 -0.11 0.00 0.15 -0.11 0.06 -0.12 0.06 0.06 -0.21 0.06 0.04 0.04 0.17 0.04 -0.02 -0.03 -0.06 0.01 -0.02 0.06 0.05 0.22 0.06 0.02 0.10 -0.01 0.07 -0.06 -0.07 0.01 -0.04 -0.02 0.26 -0.16 0.07 -0.20 0.12 0.09 -0.35 0.12 0.04 0.06 0.26 0.10 -0.01 -0.03 0.03 -0.08 -0.01 0.02 -0.00 -0.03 0.08 0.07 0.34 0.08 0.03 0.11 -0.02 0.01 0.02 -0.03 -0.03 0.01 0.04 0.06 0.02 0.07 -0.02 0.05 0.05 -0.02 0.05 -0.01 0.06 -0.14 -0.06 -0.04 -0.03 -0.03 0.03 0.06 -0.08 -0.01 0.02 -0.01 -0.00 0.02 -0.04 -0.12 -0.03 -0.01 -0.01 -0.13 -0.02 0.02 0.07 -0.03 -0.01 -0.07 -0.03 -0.09 -0.04 0.05 0.05 -0.03 -0.02 -0.06 -0.02 -0.01 0.03 -0.11 -0.03 -0.03 -0.09 -0.04 -0.13 0.01 0.00 0.06 -0.09 0.01 0.11 -0.13 0.00 0.05 0.21 0.21 -0.01 0.04 0.03 -0.00 0.03 0.02 0.06 0.19 0.01 0.02 -0.01 0.07 0.13 -0.12 -0.04 0.04 -0.00 -0.06 -0.21 0.06 0.02 0.13 -0.11 0.03 0.21 -0.19 0.01 0.08 0.34 0.29 -0.00 -0.00 0.19 -0.08 0.15 0.25 -0.00 0.01 0.04 0.08 0.31 0.02 0.02 -0.06 0.00 -0.02 0.05 0.01 0.01 -0.02 -0.02 -0.01 -0.00 -0.02 0.01 -0.01 -0.02 0.02 -0.02 0.01 -0.04 0.03 -0.06 -0.10 -0.04 -0.00 -0.01 0.14 0.03 0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.02 0.02 -0.01 -0.04 -0.13 0.01 -0.02 0.08 -0.00 -0.03 -0.00 0.01 -0.01 0.02 0.10 0.07 -0.03 0.01 0.01 0.00 0.01 -0.02 0.03 0.01 -0.03 0.02 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.02 0.07 -0.04 0.32 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.05 -0.02 -0.04 -0.16 0.07 -0.10 0.02 0.28 0.08 -0.16 0.02 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.04 0.03 0.01 -0.01 0.13 -0.23 0.31 0.11 -0.02 0.49 -0.09 -0.00 0.36 -0.05 -0.01 -0.03 -0.07 -0.03 -0.05 -0.28 0.00 0.01 0.02 -0.02 -0.00 0.01 0.00 0.02 0.00 0.00 -0.00 0.02 0.01 -0.00 0.02 -0.01 -0.02 -0.06 -0.05 0.06 0.00 -0.01 0.07 0.12 -0.09 -0.01 0.04 0.04 0.04 0.05 0.01 -0.04 -0.05 0.04 0.00 0.12 -0.01 -0.01 -0.09 0.01 -0.01 -0.01 -0.00 -0.03 -0.06 0.13 -0.12 0.05 0.00 -0.02 -0.05 -0.00 -0.02 -0.07 0.00 -0.03 -0.05 -0.01 -0.04 -0.05 0.01 0.01 -0.07 0.01 0.01 -0.08 -0.01 -0.00 -0.11 -0.10 0.07 -0.01 0.00 0.00 0.01 0.02 0.02 -0.00 0.05 0.02 0.15 0.09 -0.40 0.12 0.42 -0.06 0.03 -0.02 -0.06 -0.04 0.01 0.02 -0.07 0.02 0.03 -0.09 -0.03 -0.01 -0.19 -0.39 0.02 0.02 -0.06 0.36 -0.10 -0.02 -0.02 0.02 0.02 0.03 -0.01 0.08 0.03 0.28 -0.11 -0.07 0.03 0.07 -0.06 0.02 0.10 0.01 -0.00 0.13 -0.10 0.05 0.12 -0.11 0.06 0.02 0.05 -0.03 -0.21 -0.04 -0.03 -0.12 -0.11 0.12 0.19 -0.08 0.00 0.06 -0.17 0.01 -0.02 0.25 -0.13 -0.10 -0.04 0.00 -0.03 -0.05 0.00 -0.04 -0.03 -0.02 0.01 0.31 -0.13 -0.07 -0.07 0.02 0.04 0.15 -0.02 0.03 0.21 -0.08 -0.02 0.08 -0.06 0.02 0.28 -0.10 0.04 0.14 -0.01 0.05 0.18 -0.05 -0.04 -0.07 0.02 -0.09 -0.03 0.02 0.08 -0.07 0.03 -0.08 -0.09 0.05 -0.10 -0.07 0.04 -0.07 -0.10 0.02 -0.04 -0.06 0.01 0.01 0.30 -0.10 0.04 0.07 0.03 0.06 0.12 -0.02 -0.01 -0.09 0.04 -0.13 -0.04 0.03 -0.08 0.00 0.02 -0.07 -0.03 0.02 -0.08 -0.11 0.07 -0.12 -0.07 0.05 -0.01 0.02 -0.04 0.04 0.02 0.00 0.00 -0.06 0.01 -0.01 0.05 -0.05 -0.02 0.00 -0.03 0.03 -0.00 -0.03 -0.02 0.04 -0.04 -0.01 0.10 0.01 0.20 0.06 -0.08 -0.09 -0.07 -0.08 -0.07 -0.05 0.02 -0.03 0.00 -0.09 -0.05 0.00 -0.08 -0.04 -0.00 -0.11 -0.03 -0.05 0.09 0.10 -0.15 0.01 0.00 0.03 0.13 0.03 -0.02 0.06 -0.03 -0.01 -0.05 -0.03 -0.03 0.13 0.04 0.04 0.11 0.06 0.01 0.08 -0.03 0.03 0.06 -0.08 -0.09 -0.06 0.01 0.01 -0.01 -0.01 0.04 0.15 -0.02 0.02 0.03 0.07 -0.38 0.05 0.33 -0.09 0.07 -0.05 -0.04 0.15 0.06 0.08 0.12 0.09 0.03 0.05 -0.02 0.04 0.12 -0.33 -0.15 -0.14 -0.04 0.17 -0.11 0.01 -0.24 0.00 0.01 0.06 0.29 -0.00 0.03 0.06 0.03 -0.01 -0.03 -0.07 -0.03 -0.01 -0.02 0.12 -0.06 0.02 -0.09 0.06 0.00 -0.03 0.02 -0.02 -0.07 0.12 0.04 -0.11 -0.08 0.03 0.06 -0.01 -0.07 -0.10 0.06 -0.04 0.01 0.00 0.02 0.05 0.06 0.10 -0.00 -0.07 0.00 0.01 0.06 0.03 -0.01 0.05 -0.00 0.07 0.02 0.08 -0.11 -0.01 -0.04 0.08 -0.05 -0.02 0.02 0.06 0.01 -0.04 0.11 0.00 0.10 -0.03 -0.06 0.08 -0.05 -0.06 0.05 0.01 0.02 0.10 0.09 -0.08 -0.15 -0.12 -0.04 -0.02 -0.01 0.09 0.12 0.01 0.11 0.07 -0.13 0.06 -0.26 0.04 0.23 -0.06 0.07 0.04 0.11 -0.05 -0.07 0.09 -0.07 -0.10 0.03 0.03 -0.02 0.15 0.16 -0.27 -0.20 -0.24 -0.05 0.04 -0.17 -0.04 -0.32 -0.02 0.10 0.17 0.02 0.14 0.07 -0.26 -0.01 0.01 -0.01 0.08 -0.03 -0.08 0.02 -0.09 0.06 0.05 -0.25 0.18 -0.08 0.39 -0.14 0.01 0.11 -0.01 -0.11 0.06 -0.06 -0.02 -0.05 0.06 0.07 -0.30 0.20 -0.02 0.43 -0.16 0.03 0.03 0.02 -0.10 0.04 -0.04 0.03 0.02 -0.01 -0.01 0.06 -0.02 0.03 -0.02 0.03 -0.01 -0.03 0.00 0.04 -0.09 0.01 0.01 0.03 0.02 0.01 0.10 -0.00 0.05 -0.10 0.03 0.00 -0.07 0.01 -0.01 -0.02 0.02 0.03 -0.05 0.05 -0.07 -0.07 -0.05 0.07 -0.03 -0.09 -0.05 -0.08 0.06 -0.12 -0.03 -0.01 -0.01 -0.05 0.03 0.02 -0.02 0.04 0.08 -0.13 0.04 -0.02 -0.08 -0.01 -0.03 0.00 0.02 0.08 -0.09 0.08 -0.12 -0.09 -0.10 -0.06 -0.02 -0.08 -0.07 -0.14 -0.00 -0.06 -0.13 0.11 -0.17 -0.05 -0.03 0.04 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.06 0.03 -0.03 0.12 -0.08 0.00 -0.04 0.01 0.00 0.19 0.01 -0.16 0.04 -0.12 0.02 -0.19 0.14 -0.18 0.14 -0.09 0.08 -0.04 0.06 0.08 0.05 0.06 -0.03 0.07 -0.04 0.13 0.04 0.04 0.06 0.10 0.03 0.05 0.00 0.03 0.02 -0.05 0.00 0.01 -0.14 -0.01 0.00 0.08 0.00 0.06 0.16 0.04 0.05 -0.10 0.01 -0.03 -0.11 -0.01 -0.05 0.01 -0.01 0.12 -0.02 0.08 -0.13 -0.15 -0.12 0.01 0.03 0.03 0.03 -0.06 0.03 -0.05 -0.01 -0.07 0.01 -0.09 0.08 0.06 -0.03 0.07 0.09 -0.13 0.01 -0.06 -0.16 -0.01 -0.09 0.05 -0.01 0.17 -0.05 0.13 -0.23 -0.19 -0.23 -0.11 -0.07 -0.21 -0.18 -0.29 -0.01 0.01 -0.13 0.05 -0.13 -0.03 -0.17 -0.06 0.08 -0.01 0.15 0.01 -0.02 0.06 -0.14 0.07 0.04 0.04 -0.03 0.04 0.04 -0.01 -0.06 -0.04 0.06 0.05 -0.18 -0.06 -0.05 0.38 -0.02 -0.02 0.07 -0.03 0.37 -0.01 0.13 0.02 -0.05 0.04 -0.13 -0.02 0.04 -0.15 0.02 0.10 -0.09 -0.01 0.10 0.02 -0.06 -0.02 -0.01 0.02 -0.01 0.08 -0.00 -0.13 -0.04 -0.06 0.01 -0.04 -0.03 0.09 0.06 -0.03 -0.11 -0.00 -0.02 -0.10 -0.04 -0.04 -0.02 -0.16 0.01 0.08 -0.05 -0.11 -0.08 0.08 -0.01 0.02 -0.17 0.00 -0.00 -0.15 -0.02 -0.04 -0.01 0.01 0.00 -0.01 0.04 0.08 0.08 -0.01 -0.13 -0.05 -0.03 -0.16 -0.06 -0.05 -0.01 -0.14 0.00 0.10 -0.07 -0.14 -0.21 -0.05 -0.09 -0.09 -0.06 -0.23 0.00 -0.17 0.01 -0.05 -0.15 -0.03 -0.14 -0.06 -0.06 0.01 0.00 0.00 0.00 0.02 -0.08 0.04 0.00 0.02 -0.01 -0.00 0.04 -0.02 0.00 0.16 -0.07 0.04 -0.14 0.05 -0.05 0.01 -0.12 -0.04 0.04 -0.02 -0.04 0.05 -0.03 0.00 -0.01 0.02 0.06 -0.03 0.02 -0.05 -0.02 0.05 0.00 -0.05 0.05 0.01 0.10 -0.04 0.01 -0.09 0.01 -0.00 -0.07 0.04 0.01 0.15 -0.07 0.01 0.00 0.01 0.01 0.04 -0.02 -0.01 -0.16 0.08 -0.01 -0.01 0.01 -0.03 0.06 0.01 0.05 0.03 0.09 0.03 0.00 0.01 0.03 0.08 -0.05 0.07 0.04 -0.03 -0.01 -0.23 -0.05 0.14 -0.06 0.02 0.01 0.05 -0.02 -0.02 -0.31 0.16 -0.01 -0.06 0.04 -0.09 0.10 0.00 -0.26 -0.05 -0.03 0.08 0.38 0.29 0.39 -0.16 0.07 0.03 0.13 -0.10 0.13 0.05 -0.07 -0.03 0.00 -0.03 0.02 -0.01 -0.01 -0.01 0.04 -0.03 0.00 -0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.06 -0.01 0.16 0.06 -0.03 -0.11 -0.14 -0.03 -0.01 0.00 0.12 -0.03 0.05 0.01 -0.00 0.04 -0.05 0.01 -0.05 0.00 0.01 -0.04 -0.01 0.02 -0.02 0.01 -0.02 0.04 0.02 -0.06 -0.01 0.01 0.03 -0.05 -0.01 -0.04 0.05 0.00 0.01 0.04 0.03 0.01 -0.02 -0.01 0.03 -0.04 -0.03 -0.01 0.02 0.00 -0.01 0.03 0.08 0.07 0.07 -0.01 -0.00 -0.01 -0.02 -0.02 0.07 -0.05 -0.01 -0.02 0.01 -0.20 -0.08 0.17 -0.03 -0.00 0.05 0.01 -0.03 -0.03 0.05 -0.08 -0.06 -0.01 0.03 0.03 -0.03 0.07 -0.30 -0.04 -0.09 0.11 0.50 0.31 0.48 -0.18 0.06 -0.02 -0.04 0.14 -0.07 -0.02 -0.05 -0.03 0.01 0.01 0.01 -0.04 0.01 -0.10 0.39 -0.22 -0.08 0.01 -0.02 -0.08 0.02 -0.05 0.07 0.25 -0.14 -0.04 -0.03 -0.03 -0.03 0.12 0.04 0.10 -0.16 0.10 0.16 -0.17 0.11 0.03 -0.18 0.10 -0.02 -0.03 -0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.05 -0.04 0.04 -0.03 0.00 0.01 0.04 0.02 -0.00 0.07 0.09 -0.03 0.04 0.01 -0.01 0.05 0.03 0.01 0.05 -0.19 0.11 0.06 -0.12 0.08 -0.01 -0.04 -0.01 -0.03 -0.02 0.01 -0.15 0.08 -0.09 -0.02 -0.04 0.02 -0.02 -0.04 0.02 -0.02 0.03 0.03 -0.06 -0.00 0.02 0.06 0.05 -0.01 0.05 -0.36 0.20 0.05 -0.22 0.13 0.01 -0.05 -0.02 0.10 0.02 0.08 -0.04 -0.17 -0.06 -0.16 0.08 -0.01 -0.02 -0.05 0.03 -0.02 -0.04 0.05 -0.01 -0.02 -0.02 -0.00 -0.00 -0.02 0.01 -0.03 0.00 0.02 -0.03 0.01 0.00 0.01 -0.01 0.01 0.03 0.03 -0.00 0.05 0.02 -0.01 0.02 -0.02 -0.08 0.03 -0.03 0.04 0.01 0.01 -0.01 -0.00 0.05 0.01 -0.03 -0.06 -0.03 -0.03 -0.07 -0.01 -0.03 -0.03 0.01 0.04 0.03 0.04 -0.08 0.00 -0.00 -0.00 -0.01 0.01 0.05 0.03 0.00 -0.01 0.03 0.02 0.03 -0.00 -0.02 -0.02 0.01 -0.02 0.02 0.02 -0.01 0.00 -0.02 0.01 0.03 0.03 0.01 -0.02 -0.01 0.02 0.02 0.06 0.02 -0.00 -0.01 0.03 -0.16 -0.00 0.12 -0.07 -0.03 0.05 0.04 -0.01 -0.03 -0.05 0.01 -0.05 0.01 0.04 -0.03 0.01 -0.01 0.38 0.16 0.39 -0.02 -0.39 -0.20 -0.36 0.45 -0.09 0.03 0.04 0.15 0.04 0.00 -0.01 -0.02 0.08 -0.02 -0.06 0.03 -0.03 -0.02 -0.03 -0.00 -0.00 -0.11 0.07 -0.00 -0.11 0.03 0.11 0.01 0.01 -0.05 0.12 -0.02 -0.02 0.20 0.03 -0.14 0.10 -0.08 -0.10 0.09 -0.06 0.05 -0.06 0.06 0.03 -0.12 -0.03 0.02 -0.05 -0.03 0.05 -0.10 -0.01 0.07 0.06 0.02 -0.08 0.12 -0.02 0.02 0.02 -0.00 0.10 0.07 0.00 0.07 -0.08 0.04 0.06 0.09 -0.01 0.06 -0.03 0.02 0.07 0.02 0.01 0.02 -0.12 0.00 -0.02 -0.01 -0.03 -0.02 -0.06 0.01 0.01 -0.13 0.06 0.02 -0.15 0.01 -0.07 0.27 -0.02 -0.24 0.09 -0.01 0.09 0.11 -0.03 0.07 -0.09 0.07 0.04 -0.01 0.03 0.05 -0.15 0.00 -0.22 -0.09 -0.30 0.00 0.24 0.15 0.24 -0.30 0.05 0.03 -0.12 0.12 0.01 -0.15 0.01 -0.05 -0.03 0.01 -0.03 -0.08 0.00 0.00 0.05 -0.05 0.00 0.05 -0.06 -0.04 0.14 -0.08 0.12 -0.10 0.09 0.03 -0.18 -0.01 -0.05 0.14 0.00 -0.21 -0.04 -0.00 -0.00 -0.13 0.03 0.04 0.27 -0.09 -0.01 -0.01 -0.07 0.01 -0.02 -0.08 0.02 -0.00 -0.09 0.07 0.06 0.07 -0.10 0.00 0.03 0.02 -0.15 0.09 0.10 -0.03 0.10 0.06 0.10 -0.05 0.06 -0.16 0.15 0.06 0.08 -0.02 0.07 0.10 0.00 0.01 -0.02 -0.09 -0.01 0.02 0.10 0.01 0.05 -0.05 0.01 -0.01 0.05 0.00 -0.01 0.06 -0.09 0.09 0.01 -0.18 -0.02 -0.00 0.11 -0.25 0.18 0.07 0.23 -0.09 0.02 0.23 -0.05 0.01 -0.03 -0.13 -0.10 -0.01 0.03 0.00 0.16 0.27 0.20 -0.05 0.07 0.01 -0.01 0.13 0.01 0.00 0.15 -0.03 0.08 -0.04 -0.02 -0.10 0.05 0.03 -0.01 0.10 -0.02 0.32 -0.16 0.04 0.16 0.03 -0.02 -0.08 0.07 -0.08 0.25 0.01 -0.02 0.11 -0.09 0.05 -0.23 0.17 -0.19 -0.13 -0.06 0.08 0.01 -0.00 0.04 -0.11 0.06 -0.01 -0.04 0.05 0.04 -0.10 0.12 0.04 0.09 -0.10 0.06 -0.02 -0.03 0.00 -0.12 -0.02 -0.01 0.06 -0.07 0.04 -0.10 0.11 0.03 -0.00 -0.08 -0.02 -0.07 -0.05 -0.03 0.05 -0.09 -0.00 -0.07 0.13 0.02 0.00 -0.06 0.05 0.12 0.04 0.01 -0.09 0.01 0.02 -0.13 -0.10 0.04 -0.13 -0.06 0.16 0.01 0.00 0.04 -0.03 -0.08 -0.04 -0.13 -0.03 -0.04 0.06 -0.09 0.03 -0.08 0.21 0.13 0.04 0.04 0.01 -0.13 -0.16 -0.12 0.11 -0.07 0.01 -0.06 -0.02 0.01 -0.14 -0.27 0.07 0.01 0.01 -0.00 -0.03 0.02 0.06 -0.10 -0.03 0.10 -0.02 -0.04 -0.01 0.21 -0.11 -0.05 -0.02 -0.02 0.04 0.08 0.02 0.06 -0.08 0.12 -0.11 -0.01 0.02 0.10 -0.17 0.09 -0.12 -0.10 0.05 0.05 -0.04 -0.05 -0.02 -0.04 -0.05 -0.03 -0.06 -0.05 -0.09 0.06 0.01 -0.03 0.14 -0.03 -0.06 0.06 0.06 -0.06 0.07 -0.01 -0.07 -0.11 0.01 -0.09 0.13 0.01 -0.06 -0.00 0.10 -0.05 0.05 0.03 -0.02 -0.01 -0.07 -0.01 -0.01 -0.10 0.07 0.01 -0.06 0.06 0.02 0.02 0.08 0.00 0.04 -0.01 0.34 0.01 -0.23 0.09 -0.07 -0.11 0.17 -0.00 -0.06 -0.09 0.15 -0.03 0.02 0.04 -0.05 0.01 -0.11 -0.18 -0.09 -0.36 0.01 0.18 0.00 0.15 -0.29 0.02 0.07 0.06 0.08 0.11 0.02 0.12 -0.02 0.04 -0.01 -0.02 0.01 0.03 0.01 0.00 -0.11 0.04 -0.14 0.04 -0.06 0.07 -0.10 0.03 -0.07 -0.05 -0.05 0.10 0.00 -0.01 -0.02 -0.11 -0.09 0.11 -0.05 0.01 -0.07 0.06 -0.01 0.03 -0.09 0.01 0.00 0.20 -0.00 0.03 0.17 0.01 -0.00 0.10 -0.00 0.00 -0.03 0.09 -0.04 -0.01 0.01 -0.01 0.12 0.04 -0.02 -0.04 -0.00 -0.03 -0.06 -0.03 -0.02 0.09 0.08 0.04 0.09 0.11 0.03 -0.00 -0.00 0.02 0.19 0.02 -0.02 -0.05 -0.00 -0.03 -0.06 -0.05 -0.03 -0.15 -0.03 -0.03 -0.06 0.07 -0.24 -0.04 0.28 0.00 0.05 -0.10 -0.04 0.12 0.13 0.09 0.11 0.19 0.05 -0.04 0.02 0.02 0.32 0.11 0.02 0.05 0.01 -0.14 -0.18 -0.15 0.09 -0.05 -0.08 -0.04 -0.39 -0.04 -0.04 -0.18 -0.01 0.01 -0.01 -0.08 0.01 -0.01 0.04 -0.14 0.05 0.09 0.03 -0.04 0.05 0.09 0.00 0.08 0.08 -0.07 -0.05 -0.12 -0.11 -0.00 0.01 -0.06 -0.18 -0.07 0.10 -0.16 -0.17 -0.06 0.04 -0.18 0.07 -0.06 0.11 0.03 0.06 0.08 0.02 0.02 0.12 -0.03 0.04 -0.14 0.06 -0.01 -0.05 0.09 0.02 0.27 -0.12 0.07 -0.13 0.05 0.04 0.05 -0.04 0.03 0.20 -0.08 0.07 0.10 -0.04 0.08 -0.13 0.05 0.06 0.01 0.01 -0.02 -0.00 0.14 0.05 0.01 0.00 -0.04 -0.02 -0.03 -0.09 0.03 0.02 -0.02 -0.14 0.10 0.08 -0.03 0.14 0.03 0.34 -0.16 0.11 0.13 -0.02 0.10 -0.19 0.08 0.10 -0.03 0.02 0.02 0.02 0.24 -0.02 -0.03 0.14 -0.02 0.10 0.08 -0.07 -0.10 -0.07 -0.14 0.02 0.06 0.02 0.01 -0.05 0.00 0.03 0.04 0.01 -0.03 -0.03 0.04 -0.04 0.01 -0.02 0.03 -0.03 -0.12 0.03 -0.01 -0.15 -0.01 -0.19 0.03 0.17 -0.08 0.12 0.05 -0.01 0.06 -0.00 0.08 -0.03 0.05 -0.03 0.12 -0.01 0.01 0.13 -0.05 -0.03 0.07 -0.01 0.01 -0.08 -0.03 -0.03 -0.09 -0.05 0.13 -0.08 0.02 0.02 -0.13 -0.03 -0.02 -0.02 0.04 -0.01 -0.10 -0.05 0.02 -0.12 0.04 0.01 -0.13 -0.03 0.01 0.16 -0.09 0.03 -0.04 0.03 0.24 0.01 -0.01 -0.01 0.16 -0.11 -0.01 0.11 -0.07 -0.05 -0.09 0.02 0.17 -0.14 -0.05 0.13 -0.16 -0.07 0.05 -0.13 0.07 -0.02 -0.10 -0.05 0.00 0.18 -0.10 0.08 -0.04 0.04 0.34 -0.04 0.06 0.35 0.09 0.13 0.12 0.16 -0.13 -0.00 0.05 -0.10 -0.11 0.04 0.04 -0.01 -0.00 0.02 0.12 0.02 0.02 -0.10 0.02 -0.06 0.04 -0.08 0.03 -0.07 -0.03 -0.13 0.11 -0.02 -0.06 -0.11 0.04 -0.07 -0.04 0.08 0.12 0.00 -0.12 -0.02 0.05 0.11 -0.09 0.05 -0.09 0.06 -0.12 -0.01 0.07 -0.00 -0.01 0.08 0.06 0.05 -0.01 -0.10 0.01 0.01 0.10 0.04 -0.15 0.04 -0.00 0.01 -0.09 0.03 -0.07 0.13 0.03 0.07 -0.13 0.05 -0.14 0.02 0.05 0.15 -0.15 -0.05 0.02 -0.13 -0.02 -0.00 0.11 -0.00 -0.01 -0.02 -0.07 0.04 0.12 -0.09 0.04 0.02 0.01 -0.04 0.12 0.06 0.03 0.15 0.00 0.21 -0.19 0.05 -0.26 0.08 0.10 0.29 -0.25 -0.05 -0.03 -0.31 -0.01 0.01 0.13 -0.02 -0.00 0.11 -0.02 0.03 0.09 -0.06 0.02 0.23 -0.11 0.04 0.01 -0.10 -0.06 0.02 -0.05 0.09 0.13 0.04 -0.08 -0.11 0.11 -0.08 0.04 -0.07 0.07 -0.06 -0.06 0.13 0.02 0.11 0.02 0.23 -0.11 0.09 0.10 0.12 0.13 0.07 -0.15 -0.11 0.08 0.14 0.06 -0.00 0.01 -0.01 -0.05 0.04 -0.03 -0.05 0.06 0.02 0.08 0.03 -0.07 -0.07 -0.03 -0.05 -0.19 0.00 0.07 -0.09 -0.05 -0.08 -0.04 0.06 0.12 0.07 -0.00 -0.10 -0.05 -0.02 0.06 -0.11 -0.04 -0.16 -0.01 0.06 -0.03 -0.06 0.04 0.00 -0.18 0.01 -0.01 -0.02 0.05 -0.02 0.09 0.01 -0.02 -0.05 -0.03 -0.05 -0.26 -0.04 -0.06 -0.25 -0.05 -0.18 -0.00 -0.02 0.14 -0.16 -0.02 -0.26 0.03 0.05 -0.04 -0.13 0.04 0.00 -0.17 0.04 -0.01 -0.16 0.04 0.00 -0.18 0.06 -0.04 0.19 -0.02 -0.04 -0.16 -0.01 0.07 0.07 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.09 -0.03 -0.04 0.01 -0.06 -0.15 -0.00 0.00 0.01 -0.00 -0.02 -0.00 0.01 0.03 -0.02 0.00 -0.06 -0.16 -0.00 0.01 0.17 0.01 -0.04 0.05 0.00 0.08 -0.04 0.12 0.10 0.09 -0.00 0.06 -0.03 -0.00 0.06 -0.03 0.01 -0.02 0.02 -0.01 -0.11 0.06 -0.00 0.07 -0.04 -0.01 -0.12 0.06 -0.05 -0.03 -0.14 0.00 -0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.04 -0.03 0.10 0.10 -0.10 0.05 0.26 0.14 0.17 -0.03 -0.33 0.18 0.00 0.12 -0.06 -0.02 -0.32 0.17 -0.10 -0.06 -0.41 0.04 -0.03 -0.12 0.01 -0.09 -0.18 -0.17 -0.09 0.08 0.01 0.03 0.04 0.08 -0.01 0.20 -0.08 0.02 0.07 -0.00 -0.02 -0.01 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.02 -0.05 0.08 -0.07 0.04 -0.09 0.02 -0.02 -0.02 0.04 0.03 0.01 -0.02 0.01 -0.01 0.03 0.02 -0.08 0.09 0.02 0.11 0.05 0.03 -0.03 -0.03 -0.13 0.08 0.06 0.03 -0.03 -0.04 -0.06 0.05 -0.03 -0.12 0.08 0.01 0.06 -0.06 -0.02 0.15 -0.04 -0.05 -0.06 0.06 -0.04 0.14 -0.06 0.09 -0.06 -0.05 0.02 -0.01 -0.10 0.00 -0.00 -0.00 0.07 -0.07 -0.02 0.04 -0.03 0.07 0.04 -0.15 -0.11 0.20 0.06 0.01 -0.01 0.46 -0.21 -0.05 -0.07 0.07 -0.03 0.43 -0.21 0.09 -0.09 -0.16 0.06 -0.01 -0.14 0.02 -0.07 -0.19 -0.09 -0.05 -0.03 0.06 -0.11 -0.07 0.00 -0.03 0.19 -0.04 -0.01 -0.02 0.06 -0.03 -0.07 -0.01 0.05 0.07 -0.07 0.00 -0.02 0.05 -0.03 -0.00 -0.12 -0.07 0.01 0.06 -0.02 0.05 -0.05 0.04 0.05 -0.13 -0.05 -0.01 0.06 -0.00 -0.08 0.08 -0.08 -0.02 -0.01 0.10 -0.05 0.09 0.05 0.02 0.05 0.12 0.15 -0.01 0.01 -0.16 -0.05 -0.07 -0.06 0.02 0.09 0.15 -0.08 0.03 -0.16 0.01 -0.03 0.08 -0.09 0.01 0.09 0.03 0.09 0.19 0.08 -0.02 0.00 0.09 -0.03 -0.10 0.01 0.01 -0.00 0.01 -0.01 -0.02 0.05 -0.04 0.11 -0.04 0.01 -0.05 -0.05 -0.11 -0.09 0.01 -0.05 -0.05 -0.29 -0.09 0.21 0.09 0.08 0.26 0.31 -0.18 -0.00 0.10 -0.09 -0.29 0.02 0.02 0.06 0.01 0.01 0.05 0.06 0.07 -0.07 0.04 -0.11 0.19 -0.15 -0.03 -0.22 -0.09 0.07 0.00 -0.06 -0.02 0.01 -0.02 -0.03 -0.02 0.05 0.00 -0.03 0.00 0.04 0.03 0.06 -0.15 0.05 0.09 -0.11 0.04 -0.10 -0.03 0.02 0.08 0.01 -0.05 0.02 0.04 0.07 -0.05 -0.13 0.08 0.01 0.14 0.02 0.10 0.09 -0.08 0.04 0.12 -0.17 -0.00 0.17 -0.02 0.02 0.01 0.00 -0.05 0.01 -0.06 0.04 0.20 -0.05 0.01 -0.10 -0.01 0.00 -0.05 0.04 -0.05 -0.03 -0.05 -0.05 -0.02 0.01 0.13 -0.03 0.07 0.01 -0.01 -0.02 -0.02 -0.00 0.00 0.02 -0.10 -0.09 -0.04 -0.00 0.05 -0.00 -0.19 -0.07 0.19 0.06 0.09 0.06 -0.32 0.16 -0.06 -0.15 -0.00 -0.16 -0.25 0.16 0.24 -0.07 0.28 0.05 0.00 -0.02 0.01 -0.05 -0.04 -0.04 0.00 -0.00 0.00 -0.18 -0.11 -0.13 -0.02 0.24 -0.03 0.02 0.03 0.23 0.14 0.02 0.22 0.07 0.01 -0.21 0.02 0.22 -0.12 -0.18 -0.23 -0.07 -0.04 0.03 -0.00 -0.05 0.02 -0.03 0.00 -0.04 -0.17 0.04 0.26 -0.10 -0.20 -0.22 -0.10 -0.02 0.04 0.04 0.05 0.01 0.03 -0.00 -0.07 -0.02 0.02 -0.16 -0.04 0.04 0.02 0.04 0.05 0.02 0.10 -0.03 -0.06 -0.07 0.08 0.03 -0.06 -0.02 -0.02 0.04 -0.07 -0.08 -0.03 -0.05 -0.03 -0.08 0.06 0.05 0.07 -0.04 0.07 0.01 -0.00 -0.02 0.14 0.06 0.03 0.06 -0.06 -0.10 0.04 -0.01 0.05 0.03 -0.03 -0.01 0.09 0.06 0.04 0.07 -0.12 -0.06 -0.13 -0.15 -0.08 -0.15 0.02 0.09 0.11 -0.02 0.28 0.02 -0.01 -0.07 0.01 -0.03 -0.07 -0.06 -0.04 0.03 0.06 -0.08 -0.10 0.00 -0.01 0.24 -0.08 0.21 -0.10 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.03 0.10 -0.03 0.23 -0.10 -0.06 -0.14 -0.22 0.12 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.05 0.08 -0.04 0.09 -0.09 0.09 -0.09 0.01 -0.18 0.04 -0.07 0.03 0.01 -0.08 0.00 0.07 0.12 0.15 -0.01 0.00 0.04 -0.03 -0.10 0.02 0.03 0.04 0.01 -0.01 0.03 0.01 -0.03 0.03 0.03 -0.02 -0.01 -0.01 -0.09 -0.05 0.01 -0.01 -0.01 0.07 0.00 -0.00 -0.01 0.01 -0.04 0.07 0.07 -0.13 -0.10 0.04 -0.19 0.07 0.33 0.21 0.33 -0.06 0.15 -0.04 -0.01 0.10 0.01 0.03 0.09 -0.08 -0.05 -0.06 0.12 0.07 -0.01 -0.01 -0.01 -0.10 -0.01 -0.14 -0.05 0.15 0.05 0.09 0.20 0.07 -0.14 -0.26 0.00 0.07 -0.14 0.00 -0.01 0.01 0.05 -0.01 -0.02 -0.01 0.03 0.04 -0.04 -0.02 -0.02 0.04 -0.00 -0.04 0.15 0.08 -0.05 -0.03 -0.03 0.17 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.07 0.01 -0.01 0.00 -0.02 -0.14 0.03 0.06 0.34 0.00 -0.01 0.07 -0.01 0.02 0.05 -0.14 -0.18 -0.11 -0.01 -0.02 -0.03 0.03 0.01 0.05 -0.02 -0.03 -0.06 0.02 0.00 -0.01 -0.01 -0.01 -0.05 -0.02 0.00 0.03 -0.03 -0.02 -0.01 -0.02 -0.01 0.07 0.02 0.01 0.03 -0.00 -0.02 -0.05 0.04 -0.01 0.12 -0.14 -0.24 -0.09 0.00 -0.12 0.02 0.08 0.01 -0.03 -0.03 0.00 -0.08 -0.10 0.03 0.04 -0.08 -0.06 -0.34 0.00 0.03 0.29 -0.02 0.02 0.27 0.20 0.20 -0.16 -0.03 -0.01 -0.29 0.05 -0.01 0.20 0.00 0.01 -0.02 0.00 0.30 -0.14 -0.22 -0.11 -0.04 0.20 -0.08 -0.04 0.09 0.01 0.19 0.01 -0.08 0.04 0.02 0.01 -0.01 -0.00 -0.01 0.02 -0.02 -0.05 0.24 0.07 -0.21 -0.11 0.00 0.09 -0.05 -0.00 -0.02 -0.02 -0.00 0.00 0.05 0.00 -0.01 0.01 -0.00 -0.07 0.04 -0.02 -0.02 -0.01 -0.01 0.04 -0.03 0.01 0.08 -0.04 0.00 0.01 -0.01 -0.01 -0.15 0.08 -0.01 -0.24 0.11 0.00 0.17 -0.09 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.17 0.06 -0.06 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.03 -0.01 -0.00 -0.01 0.01 -0.00 -0.13 0.07 -0.03 -0.48 0.23 -0.01 0.26 -0.14 -0.02 -0.00 -0.05 -0.00 0.00 0.04 -0.00 0.01 0.04 0.03 0.03 -0.02 -0.01 0.01 -0.04 0.02 -0.00 0.02 0.00 0.01 -0.02 -0.04 0.07 0.10 -0.13 0.18 0.41 -0.30 -0.31 -0.22 0.43 0.11 -0.20 0.02 0.01 0.03 0.02 0.01 -0.01 -0.00 -0.00 0.02 0.06 0.13 0.04 -0.07 -0.10 0.10 0.00 0.02 0.02 -0.00 -0.02 -0.04 -0.00 0.01 0.05 -0.01 -0.02 -0.05 -0.00 0.01 0.01 -0.02 -0.03 -0.02 -0.01 -0.02 -0.05 0.01 0.01 0.01 0.01 0.01 0.01 0.01 -0.04 -0.04 0.00 -0.04 -0.07 -0.02 -0.01 -0.02 -0.01 0.01 0.03 -0.00 -0.00 0.01 0.09 -0.13 -0.31 -0.02 -0.00 -0.06 0.01 -0.00 0.06 -0.02 -0.03 -0.01 -0.01 -0.02 -0.00 0.05 -0.05 -0.05 -0.01 -0.06 -0.08 -0.09 -0.00 -0.00 -0.01 0.01 0.05 -0.00 0.00 0.05 -0.00 0.00 0.04 0.03 0.03 -0.03 -0.02 0.00 -0.12 0.04 0.01 0.19 -0.01 0.02 -0.01 0.23 -0.10 0.11 -0.23 0.06 -0.10 0.14 -0.08 -0.19 0.02 0.11 0.22 -0.17 0.06 0.00 0.02 -0.00 -0.00 -0.02 -0.00 0.01 -0.14 0.12 -0.00 -0.13 0.04 -0.14 -0.14 -0.00 0.07 0.06 0.06 -0.04 -0.00 -0.02 0.01 -0.07 0.02 -0.05 -0.08 0.05 -0.02 -0.00 0.00 0.00 0.21 -0.12 -0.01 -0.10 -0.01 0.06 -0.12 0.00 0.03 0.03 -0.03 -0.22 0.18 0.08 -0.06 0.10 0.01 0.19 0.02 -0.08 0.04 0.00 0.00 0.00 -0.15 -0.13 0.01 0.11 -0.06 -0.06 0.07 0.00 0.04 -0.01 -0.04 -0.01 0.04 0.02 0.02 0.05 -0.01 -0.24 0.06 0.19 -0.26 0.13 0.02 0.18 -0.00 -0.04 0.10 0.02 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.11 -0.04 -0.08 0.00 -0.01 0.16 0.01 0.01 -0.01 0.03 -0.02 0.00 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.03 -0.05 0.04 0.08 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.01 -0.00 0.00 0.01 -0.02 0.19 -0.01 0.01 -0.03 -0.09 -0.11 -0.02 -0.01 -0.01 0.01 -0.06 -0.18 0.08 -0.05 -0.10 -0.02 -0.02 -0.01 -0.00 0.04 0.08 -0.06 -0.04 -0.09 0.09 0.05 0.09 0.01 0.04 0.05 -0.11 0.07 0.10 -0.07 -0.04 -0.07 -0.02 0.05 0.12 -0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.08 0.02 -0.18 0.01 -0.01 0.17 -0.01 0.00 -0.00 -0.02 -0.02 -0.01 -0.14 0.06 0.09 -0.07 0.10 0.12 0.08 -0.08 -0.10 0.03 0.08 0.40 -0.00 0.00 0.04 -0.00 0.00 0.03 0.02 0.03 -0.02 -0.09 0.03 -0.23 0.15 0.05 0.61 -0.01 0.01 -0.01 -0.11 -0.02 -0.04 0.07 -0.02 0.02 -0.03 0.04 0.04 -0.01 -0.02 -0.05 -0.11 0.04 0.12 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.04 -0.06 -0.07 0.02 0.03 0.06 -0.04 0.13 0.09 0.04 0.03 -0.07 -0.04 -0.03 -0.01 -0.07 0.00 -0.05 -0.12 -0.09 -0.00 0.00 0.01 0.01 0.04 0.15 -0.11 -0.03 -0.00 -0.05 -0.06 0.08 0.13 -0.12 -0.12 -0.10 0.28 -0.11 0.02 0.25 0.08 0.01 -0.03 -0.06 0.07 -0.00 0.00 0.01 0.04 0.03 0.01 0.07 -0.04 -0.09 0.07 -0.00 0.06 0.00 -0.01 0.01 0.02 0.01 0.02 -0.15 -0.17 -0.06 0.29 -0.33 0.15 0.38 0.01 0.00 -0.04 -0.01 0.21 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.08 0.02 -0.09 0.04 0.00 0.29 -0.00 0.00 -0.00 0.07 -0.10 0.08 0.03 0.04 -0.01 -0.01 -0.00 -0.05 -0.03 0.04 0.02 0.00 -0.08 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.05 -0.05 -0.07 0.06 -0.01 0.01 0.04 -0.08 -0.01 -0.04 0.03 0.01 -0.01 0.01 0.02 -0.02 0.02 0.04 -0.14 0.08 0.00 0.00 0.01 0.06 0.35 -0.18 -0.02 0.07 -0.01 0.01 0.03 -0.08 0.06 -0.08 0.06 -0.09 -0.11 0.09 -0.08 0.13 -0.04 0.00 0.02 -0.02 0.00 0.00 0.00 0.01 -0.08 0.04 -0.02 0.02 0.03 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.25 0.16 -0.16 -0.63 0.31 -0.12 -0.06 0.07 -0.00 0.01 -0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.02 0.02 -0.00 -0.12 -0.05 -0.04 -0.09 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.02 0.01 0.07 0.04 -0.01 -0.09 0.03 0.03 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.06 -0.01 0.06 -0.21 -0.28 0.03 0.22 -0.13 0.03 0.07 -0.14 0.04 -0.07 0.02 0.00 0.08 0.12 0.12 0.00 -0.03 -0.01 -0.02 0.02 0.01 0.00 0.03 -0.02 -0.06 -0.02 -0.06 0.07 -0.00 -0.02 0.05 0.02 0.05 0.33 0.23 -0.06 0.00 0.01 0.04 -0.00 0.00 -0.00 -0.05 0.13 -0.02 -0.12 0.11 0.03 0.07 0.03 0.10 0.11 0.13 0.12 -0.06 -0.03 -0.06 0.05 0.01 -0.04 0.04 0.01 0.06 0.31 0.23 -0.12 0.01 -0.02 -0.11 0.00 -0.04 -0.08 -0.15 -0.13 0.20 -0.14 -0.23 -0.04 0.15 0.19 -0.02 0.04 0.18 0.15 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.09 -0.01 0.10 -0.06 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.03 0.05 -0.03 -0.16 0.08 0.07 0.06 -0.08 0.09 -0.06 -0.05 -0.07 0.00 0.00 -0.17 -0.18 -0.20 -0.01 -0.00 -0.01 -0.03 0.00 0.01 0.03 -0.01 0.00 -0.07 -0.03 -0.05 0.05 -0.01 -0.01 0.03 0.02 0.04 0.08 0.11 -0.06 -0.00 -0.02 -0.06 0.00 -0.00 0.00 -0.10 0.05 0.04 -0.02 -0.06 -0.04 -0.18 -0.30 -0.18 0.06 -0.11 -0.09 -0.08 -0.02 -0.05 0.03 -0.02 -0.02 0.03 0.02 0.04 0.19 0.05 0.08 0.08 0.04 0.16 -0.02 -0.00 0.23 0.30 0.24 -0.36 -0.09 0.01 0.22 0.13 -0.02 -0.05 0.00 0.00 0.01 -0.13 0.01 -0.03 -0.07 -0.06 0.01 0.02 0.04 0.11 0.08 -0.04 -0.09 -0.19 -0.06 -0.13 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.03 -0.06 -0.05 -0.03 0.00 0.10 0.11 -0.09 -0.16 -0.00 -0.01 -0.04 -0.00 0.01 -0.05 0.02 0.00 0.04 0.16 -0.02 -0.05 -0.00 -0.00 -0.00 0.26 -0.04 -0.00 -0.18 0.06 0.10 -0.01 -0.05 -0.05 0.25 -0.06 -0.09 -0.01 0.07 0.13 -0.05 0.19 0.37 0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 0.13 -0.07 -0.02 -0.00 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.26 -0.04 -0.11 -0.28 0.00 -0.13 -0.00 0.23 0.35 0.04 0.01 0.12 -0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 -0.02 0.01 0.03 0.02 -0.00 0.11 0.01 0.00 -0.00 0.03 -0.03 0.02 -0.13 -0.04 -0.02 0.03 0.06 0.11 0.09 -0.03 -0.08 -0.01 -0.13 0.14 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.01 0.01 0.01 -0.13 0.12 0.03 -0.06 0.09 -0.03 -0.03 0.10 -0.02 -0.03 -0.13 -0.02 -0.09 0.03 -0.00 0.00 0.00 -0.00 -0.07 0.05 -0.00 0.16 -0.11 0.03 0.43 -0.22 -0.02 0.05 -0.05 0.01 0.08 -0.03 0.01 -0.02 -0.03 -0.09 -0.03 -0.02 -0.00 -0.00 0.00 -0.03 0.11 -0.06 0.03 0.02 0.07 0.06 -0.05 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.08 -0.05 0.01 -0.14 0.10 0.03 -0.44 0.18 -0.17 -0.03 -0.28 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 -0.00 0.03 0.12 -0.14 0.07 -0.06 -0.28 -0.00 -0.03 -0.01 -0.10 0.11 -0.08 0.33 0.10 0.05 -0.09 -0.15 -0.28 -0.24 0.08 0.22 -0.07 -0.12 0.03 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.03 -0.02 0.04 0.04 -0.04 0.00 0.07 -0.12 0.03 0.06 -0.03 0.01 -0.02 0.05 0.03 0.07 0.01 -0.05 0.02 -0.04 -0.02 0.03 -0.00 0.02 0.03 -0.11 0.04 -0.07 0.14 -0.02 0.06 0.26 -0.16 0.02 -0.01 -0.09 0.03 0.05 0.03 0.01 0.07 0.19 -0.08 0.01 0.01 0.00 -0.00 0.01 0.06 -0.24 0.13 -0.08 0.02 0.04 0.05 -0.11 -0.01 0.05 0.15 -0.01 -0.13 -0.04 0.00 0.00 0.10 -0.14 -0.06 0.08 -0.09 0.02 -0.03 0.24 -0.05 -0.05 -0.13 -0.07 -0.01 0.04 0.02 0.06 -0.08 -0.05 -0.00 0.03 -0.06 0.15 -0.10 0.08 -0.11 -0.12 0.01 0.06 0.03 -0.03 0.02 -0.01 0.05 0.01 0.01 -0.01 -0.02 -0.04 -0.03 0.01 0.03 -0.03 -0.00 0.03 0.00 -0.00 -0.02 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.05 -0.04 -0.10 -0.02 0.03 -0.03 -0.19 0.02 -0.18 -0.05 0.01 0.09 0.01 -0.01 -0.09 0.02 -0.04 0.04 -0.01 0.02 0.01 -0.01 -0.02 -0.08 0.07 -0.01 0.12 0.03 0.07 -0.01 -0.00 0.00 -0.00 -0.03 -0.06 0.04 -0.09 -0.01 -0.02 0.00 -0.01 0.01 -0.03 0.01 0.23 -0.01 -0.03 -0.03 0.20 -0.03 -0.15 -0.41 0.06 0.37 0.12 -0.03 0.17 0.02 0.06 0.01 0.04 0.01 0.05 -0.02 -0.08 -0.14 0.09 0.08 0.23 0.03 -0.12 -0.05 -0.17 0.26 0.15 -0.01 -0.07 0.21 -0.14 0.09 -0.06 0.20 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 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 -0.13 0.08 0.01 -0.01 0.03 -0.00 0.00 0.04 0.00 -0.01 -0.07 0.01 0.28 -0.16 0.00 0.00 0.00 0.02 0.10 -0.05 -0.02 -0.24 0.13 0.01 0.12 -0.07 -0.01 -0.05 0.00 -0.01 -0.12 0.07 -0.00 0.05 -0.01 -0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.02 -0.02 -0.02 0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.06 -0.48 0.25 -0.00 0.19 -0.09 0.03 0.53 -0.27 -0.04 -0.02 -0.12 -0.01 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.04 -0.06 0.02 -0.03 -0.10 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 0.01 0.01 -0.00 -0.01 0.02 0.01 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 0.03 0.02 0.02 0.01 0.04 0.03 0.02 0.01 -0.07 -0.01 -0.01 -0.01 -0.07 0.09 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.04 0.02 -0.03 -0.01 -0.03 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.02 0.02 -0.01 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.05 0.01 0.03 0.00 -0.04 -0.01 -0.14 -0.46 0.19 0.50 0.17 -0.13 -0.05 0.01 -0.03 -0.02 0.01 -0.00 -0.00 0.02 0.02 0.01 -0.03 -0.08 0.31 0.03 -0.28 -0.07 -0.27 0.29 0.09 -0.15 0.07 -0.05 0.04 -0.03 -0.00 -0.05 -0.05 0.01 -0.02 0.00 0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.06 -0.03 -0.01 -0.00 0.01 0.02 0.01 0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.03 -0.07 0.02 0.01 -0.02 -0.15 -0.03 -0.00 -0.16 0.07 0.04 0.34 -0.02 0.05 0.02 -0.04 0.04 -0.00 -0.05 -0.00 -0.01 0.03 -0.01 0.02 0.00 0.15 -0.10 -0.03 0.02 0.02 0.01 -0.02 -0.04 0.01 0.01 -0.02 -0.03 0.01 0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.05 -0.01 -0.12 0.03 -0.04 0.07 -0.08 -0.23 0.10 0.25 0.08 -0.09 0.01 -0.06 0.06 0.03 -0.06 0.01 -0.07 -0.04 0.03 0.06 0.04 0.50 0.17 0.02 -0.15 -0.04 -0.14 0.16 0.06 -0.07 0.02 0.02 0.10 0.28 0.07 -0.01 0.35 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.05 0.01 0.01 0.12 -0.01 -0.00 -0.04 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.11 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.05 -0.01 -0.01 -0.09 0.02 0.04 -0.01 -0.03 -0.00 0.03 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.07 0.05 0.44 -0.03 -0.01 0.03 0.01 0.02 -0.03 -0.02 0.00 0.01 0.10 0.09 0.78 0.04 0.03 0.36 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.05 0.03 0.00 0.00 -0.00 0.00 0.05 -0.03 0.01 0.12 -0.07 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.09 0.04 -0.01 -0.11 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 0.01 0.03 -0.02 0.04 0.61 -0.31 0.02 0.60 -0.33 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 0.01 -0.00 0.03 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.30 -0.03 -0.03 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 0.14 -0.01 -0.01 -0.06 0.02 -0.01 -0.05 -0.09 -0.01 -0.03 -0.01 0.05 -0.09 -0.07 -0.11 -0.00 -0.01 -0.00 -0.04 0.00 -0.00 0.02 0.04 0.05 0.09 0.02 0.03 -0.26 -0.11 -0.23 -0.09 0.05 0.09 -0.04 0.10 0.20 -0.04 -0.08 0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.11 -0.01 -0.02 -0.04 0.14 0.01 0.00 0.02 -0.02 -0.03 -0.01 0.02 -0.55 -0.07 -0.17 -0.21 0.03 -0.02 -0.18 0.17 0.22 -0.17 0.03 0.03 -0.02 -0.00 0.03 0.00 0.02 -0.01 0.01 0.02 -0.03 0.10 -0.08 -0.03 -0.10 0.13 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.00 -0.00 0.00 0.02 0.04 -0.02 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.16 0.07 -0.01 0.00 0.02 -0.00 0.00 -0.02 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 0.05 0.85 -0.48 -0.01 0.08 -0.02 0.02 -0.08 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.03 -0.02 0.03 -0.00 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.02 0.15 -0.04 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.05 -0.04 -0.00 0.08 -0.22 0.12 0.20 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.00 0.00 0.06 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.31 -0.02 0.05 -0.01 -0.05 -0.09 -0.03 0.03 0.03 0.11 -0.06 -0.20 -0.19 0.13 0.22 -0.05 -0.09 -0.18 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.04 -0.02 -0.02 -0.00 -0.01 0.01 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.31 -0.07 -0.24 0.11 0.18 0.43 -0.22 -0.29 0.05 0.00 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.03 0.01 -0.03 -0.02 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.13 0.29 0.54 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 -0.03 -0.02 -0.00 0.04 -0.13 -0.21 -0.40 0.05 0.01 -0.02 0.03 0.05 -0.03 -0.06 0.01 0.09 -0.01 -0.07 -0.12 -0.00 -0.00 0.01 0.10 0.01 0.04 0.12 0.04 0.08 -0.22 -0.09 -0.19 -0.01 -0.06 -0.12 -0.05 0.04 0.08 0.00 -0.01 -0.03 0.09 0.09 -0.03 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.08 -0.00 -0.00 0.04 -0.12 0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.02 -0.15 -0.05 -0.08 -0.07 0.07 0.04 0.09 -0.06 -0.03 0.22 0.01 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.07 0.01 0.06 0.04 -0.13 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.11 0.06 0.00 0.10 -0.05 -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 0.01 -0.06 0.03 0.04 0.64 -0.32 -0.03 -0.59 0.32 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.02 -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 -0.01 -0.01 -0.02 -0.03 -0.00 0.19 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 0.01 0.02 0.05 0.01 -0.45 0.10 -0.01 -0.37 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.13 -0.14 -0.08 -0.13 -0.03 -0.14 -0.15 -0.37 -0.28 0.50 0.01 -0.01 -0.04 -0.01 -0.00 -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 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 0.03 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.12 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 0.02 0.11 -0.01 0.00 0.06 -0.01 0.00 0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.12 0.07 0.70 0.02 0.01 0.03 0.00 0.02 0.02 0.05 0.04 -0.07 -0.03 -0.02 -0.20 -0.08 -0.05 -0.62 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.13 0.01 0.01 0.11 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.07 -0.03 -0.36 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.10 0.07 0.65 -0.09 -0.06 -0.61 -0.00 -0.00 -0.00 0.09 0.06 -0.00 0.07 -0.02 0.03 -0.01 -0.07 -0.04 -0.04 -0.03 0.07 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.15 -0.16 -0.13 0.01 0.17 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.00 0.00 0.00 0.14 0.03 0.06 0.00 0.01 0.01 0.01 0.01 0.02 -0.07 0.05 0.10 0.08 -0.08 -0.12 -0.06 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.21 -0.12 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.55 0.17 0.21 -0.01 -0.06 -0.25 -0.53 0.04 0.11 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.04 -0.00 -0.00 -0.04 -0.06 0.01 -0.17 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.03 0.06 -0.17 -0.12 0.25 0.29 -0.00 0.04 -0.00 -0.02 -0.02 -0.01 -0.00 0.02 -0.02 0.00 0.00 -0.20 -0.20 0.04 -0.07 0.32 -0.01 0.13 0.06 -0.01 -0.02 0.02 0.03 -0.04 0.00 0.10 -0.02 -0.00 -0.01 0.03 0.00 0.01 0.08 -0.08 -0.09 0.00 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.01 -0.02 -0.09 -0.09 0.00 0.06 0.03 -0.07 -0.01 0.01 -0.01 0.25 -0.03 -0.01 -0.01 0.07 -0.03 -0.05 -0.03 0.21 -0.02 0.06 0.39 0.13 -0.05 -0.07 0.03 0.03 0.08 0.11 -0.02 -0.05 -0.05 -0.09 0.12 0.01 0.03 -0.01 0.06 0.07 -0.08 0.01 0.05 -0.06 0.28 0.08 -0.13 0.03 0.09 0.10 0.01 0.01 0.03 0.05 0.02 0.00 0.02 -0.01 0.01 -0.00 -0.02 -0.01 -0.01 -0.01 0.02 -0.12 0.04 0.07 0.03 0.02 -0.05 -0.07 -0.00 -0.01 -0.02 -0.06 -0.05 -0.05 0.00 0.07 0.02 0.01 0.02 0.05 0.02 -0.01 0.02 -0.05 0.00 0.15 -0.05 -0.00 -0.03 0.04 0.08 0.04 -0.03 -0.00 -0.12 -0.01 -0.04 0.05 0.00 0.01 0.14 -0.10 -0.16 0.00 -0.04 -0.08 -0.02 0.05 0.08 0.03 -0.01 -0.01 -0.08 -0.14 0.03 -0.04 0.02 0.00 -0.02 0.07 -0.04 -0.09 -0.00 0.01 -0.05 0.22 -0.02 0.06 0.12 0.14 -0.08 -0.11 -0.28 0.37 -0.12 -0.18 0.10 0.09 0.21 0.24 -0.03 -0.08 -0.03 -0.21 0.02 0.12 0.03 -0.11 -0.06 -0.11 0.13 0.07 -0.08 0.02 -0.15 -0.20 0.06 0.10 0.28 -0.01 -0.02 0.01 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.06 0.10 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.10 0.07 -0.02 0.04 -0.13 -0.00 -0.00 -0.05 0.00 -0.00 0.00 0.00 -0.09 0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.07 -0.04 0.00 -0.00 0.00 -0.00 -0.13 0.01 0.01 -0.01 0.07 -0.00 -0.12 -0.26 -0.36 0.16 0.22 0.50 0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.02 -0.06 -0.01 -0.25 -0.06 0.22 0.11 0.21 -0.27 -0.16 0.14 -0.03 -0.18 -0.15 0.05 0.06 0.09 -0.03 -0.01 0.03 -0.03 -0.06 -0.02 -0.01 -0.03 0.01 -0.01 0.00 0.03 0.01 0.01 0.01 -0.03 -0.01 0.02 0.03 -0.02 -0.02 0.04 0.02 -0.01 -0.00 0.02 0.05 0.05 0.05 -0.00 -0.06 -0.05 0.02 0.03 0.05 0.00 -0.01 0.02 -0.02 0.01 0.06 -0.03 0.00 -0.00 -0.01 -0.03 0.04 -0.05 0.02 0.21 0.02 0.07 -0.01 -0.00 -0.01 0.03 -0.02 -0.04 -0.02 0.03 0.05 0.04 -0.03 -0.06 -0.05 -0.01 -0.03 -0.03 -0.08 0.01 -0.03 0.04 -0.01 0.03 -0.10 0.05 -0.08 -0.00 0.01 -0.01 0.13 -0.01 0.06 0.15 0.23 -0.11 -0.12 -0.21 -0.50 0.11 0.18 -0.09 -0.09 -0.19 -0.31 0.02 0.03 0.08 -0.19 0.00 0.15 0.05 -0.16 -0.05 -0.12 0.12 0.07 -0.10 0.04 -0.13 -0.19 0.05 0.15 0.19 -0.02 -0.02 0.02 -0.05 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.05 -0.04 0.10 0.05 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.04 0.03 -0.01 -0.00 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.00 -0.00 0.17 0.08 -0.11 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 0.02 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.03 0.03 -0.01 -0.15 -0.10 0.04 -0.00 0.02 -0.01 -0.03 -0.00 0.00 -0.00 -0.02 0.00 0.18 0.27 0.24 0.04 0.07 -0.07 0.08 -0.01 -0.02 0.01 0.01 0.02 0.05 -0.00 -0.00 0.00 0.06 -0.02 0.06 -0.00 0.36 -0.17 -0.05 0.56 0.30 0.14 -0.30 -0.05 -0.10 0.02 -0.03 -0.03 0.00 0.02 -0.06 0.06 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.03 0.02 0.02 0.05 0.05 -0.07 -0.07 0.02 -0.01 0.01 0.01 0.01 0.02 -0.00 -0.02 -0.02 0.01 0.01 -0.07 -0.06 0.01 -0.01 0.09 -0.03 0.07 0.02 -0.00 -0.01 0.00 0.01 0.02 0.14 -0.09 0.08 0.01 0.03 0.02 0.00 0.00 0.05 -0.05 -0.05 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.05 -0.05 0.02 -0.04 -0.14 0.04 0.01 -0.04 0.02 0.06 -0.00 -0.01 -0.00 0.04 -0.00 -0.00 -0.14 -0.30 0.22 0.25 0.25 -0.18 0.03 0.05 -0.01 -0.02 -0.04 -0.13 0.00 0.00 -0.02 -0.09 -0.00 -0.23 -0.09 0.50 -0.01 0.20 0.11 0.06 0.26 -0.26 0.09 0.14 -0.03 0.02 0.05 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 0.01 -0.02 -0.09 0.01 0.02 0.00 0.00 -0.00 0.03 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.02 0.02 0.04 -0.02 0.09 -0.01 0.00 -0.13 0.01 0.04 -0.02 0.00 -0.01 0.02 0.04 -0.00 -0.01 0.00 0.05 0.01 0.03 0.07 0.01 0.02 0.10 -0.07 -0.10 -0.03 -0.02 -0.04 0.02 0.01 0.03 -0.04 -0.02 -0.04 -0.02 0.11 -0.02 0.00 0.01 -0.00 0.00 -0.06 0.03 0.08 -0.00 -0.00 -0.06 -0.11 0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.14 -0.01 -0.01 0.12 0.04 0.12 -0.29 0.03 0.02 -0.44 0.52 0.04 0.01 0.00 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.10 0.06 -0.04 -0.45 -0.22 0.09 -0.01 0.00 0.00 -0.03 -0.05 0.02 0.00 -0.01 0.01 -0.01 -0.07 -0.03 -0.04 -0.02 0.05 0.02 0.02 0.04 0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 0.07 0.06 0.04 0.01 -0.06 -0.02 0.01 0.01 -0.01 0.03 -0.00 0.01 -0.04 0.00 0.07 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.03 -0.06 -0.01 -0.03 0.05 -0.03 -0.05 -0.00 0.03 0.06 -0.04 -0.03 -0.05 0.04 0.02 0.04 -0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.07 0.20 -0.06 0.03 -0.01 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.10 0.07 0.08 -0.40 -0.14 -0.38 0.62 -0.08 -0.10 -0.23 0.21 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.18 -0.05 0.03 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.15 0.00 -0.04 -0.03 -0.06 -0.04 -0.09 -0.03 0.09 -0.03 -0.01 -0.02 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 0.02 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.04 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.05 0.01 0.03 -0.02 0.01 0.02 0.00 -0.04 -0.06 0.04 0.03 0.06 -0.04 -0.02 -0.05 0.02 -0.01 -0.00 0.00 0.00 0.00 0.45 0.15 -0.02 -0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.07 -0.03 -0.10 0.38 0.17 0.36 -0.57 0.07 0.08 0.11 -0.10 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.08 0.02 -0.02 0.00 0.00 -0.00 0.01 -0.01 -0.05 -0.04 -0.02 -0.06 -0.03 -0.22 -0.19 0.13 0.02 -0.23 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.01 0.03 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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.11 0.36 0.81 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 0.01 0.07 0.04 0.06 -0.10 0.01 0.02 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.05 0.09 -0.03 -0.14 0.03 -0.05 -0.01 0.05 0.02 0.00 0.02 -0.03 0.04 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.11 -0.09 -0.09 -0.01 0.13 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.00 0.03 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.05 -0.01 -0.03 0.01 -0.00 -0.00 -0.01 0.04 0.07 -0.04 -0.03 -0.06 0.05 0.03 0.05 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.25 -0.22 0.13 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.04 0.09 -0.40 -0.18 -0.39 0.62 -0.07 -0.09 -0.08 0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.05 -0.01 -0.06 -0.01 0.01 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.05 0.01 0.01 0.10 -0.11 -0.00 0.01 0.05 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.09 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.03 0.09 -0.01 -0.01 -0.03 0.00 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.13 -0.23 -0.00 0.02 0.01 -0.02 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.16 0.91 -0.11 -0.05 -0.04 0.01 0.35 0.07 -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 -0.04 0.00 -0.01 -0.22 -0.14 0.28 -0.46 0.01 -0.04 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.01 0.01 -0.00 -0.02 0.03 -0.00 -0.02 -0.04 0.01 0.00 0.01 0.02 -0.08 0.01 -0.05 0.01 -0.00 -0.00 0.05 0.01 0.02 0.02 -0.02 -0.02 -0.02 -0.00 -0.01 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.06 -0.00 0.07 -0.02 0.05 -0.00 0.01 -0.00 0.02 -0.03 0.00 0.02 -0.01 -0.00 -0.09 -0.08 0.23 0.19 0.07 -0.02 -0.14 0.02 0.02 -0.14 -0.04 -0.10 0.13 -0.02 -0.03 -0.09 0.14 -0.00 -0.20 -0.07 0.04 0.10 0.09 -0.28 -0.15 0.04 0.09 -0.03 -0.27 0.03 -0.04 -0.03 0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.02 -0.05 0.01 0.01 -0.01 0.03 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.13 -0.01 -0.01 0.03 -0.02 -0.00 -0.09 0.02 0.01 -0.14 0.02 0.00 -0.01 0.06 0.12 0.00 -0.00 0.00 0.05 -0.00 -0.00 0.21 0.05 0.10 -0.00 -0.01 -0.02 -0.07 -0.03 -0.05 -0.09 0.01 0.00 0.05 -0.03 -0.05 0.09 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.02 -0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 -0.47 0.05 0.04 -0.36 -0.09 -0.23 0.39 -0.09 -0.14 0.39 -0.26 -0.04 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.06 -0.02 -0.01 -0.00 0.00 -0.00 -0.02 0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 0.03 -0.00 -0.04 0.14 -0.09 -0.15 -0.05 -0.01 0.01 0.11 -0.02 -0.01 0.05 0.06 -0.03 -0.17 0.13 0.22 0.01 -0.00 -0.00 0.14 0.02 0.06 -0.10 0.03 0.04 -0.05 0.04 0.09 -0.09 -0.01 -0.02 0.05 -0.01 -0.02 -0.05 -0.05 -0.10 -0.07 -0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.03 -0.03 0.01 0.06 -0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.00 0.03 0.42 -0.10 -0.15 0.05 -0.02 -0.03 0.19 -0.10 -0.18 -0.42 0.29 0.04 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.00 -0.06 -0.15 0.02 0.37 0.08 -0.07 0.00 -0.00 0.00 -0.09 0.19 0.40 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 0.01 0.01 -0.03 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.35 -0.36 0.26 -0.01 -0.41 -0.04 0.02 0.04 0.02 0.01 -0.00 -0.04 0.01 0.00 -0.01 -0.03 0.01 0.07 -0.02 -0.04 -0.00 0.00 -0.00 -0.05 -0.01 -0.03 -0.04 0.01 0.01 0.01 -0.01 -0.04 0.07 -0.01 -0.00 -0.02 -0.01 -0.03 -0.01 0.02 0.03 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.03 0.07 0.01 0.01 -0.00 -0.03 0.01 0.00 -0.01 -0.00 0.02 0.01 0.00 -0.03 -0.28 0.07 0.08 0.13 0.05 0.11 0.24 -0.03 -0.03 0.16 -0.12 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.03 0.07 -0.01 -0.19 -0.04 0.03 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -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 -0.01 -0.06 0.01 0.01 -0.08 0.00 0.01 0.14 -0.02 -0.02 0.02 0.07 -0.02 0.08 -0.04 -0.07 0.01 -0.01 0.00 -0.05 -0.01 -0.03 0.13 0.02 0.05 -0.04 0.01 0.05 0.03 -0.01 -0.02 -0.07 0.01 0.01 0.06 0.01 0.02 -0.08 -0.02 0.01 -0.02 0.02 -0.00 0.00 0.00 -0.00 -0.04 -0.04 0.01 0.09 -0.01 -0.01 0.02 0.01 -0.13 -0.04 -0.00 0.12 -0.38 0.07 0.08 -0.07 0.01 0.02 0.00 0.02 0.04 -0.47 0.33 0.05 0.06 0.03 -0.04 -0.03 -0.05 0.06 0.04 -0.03 0.01 -0.07 -0.14 0.02 0.55 0.10 -0.09 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.01 0.04 -0.04 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.00 -0.08 0.07 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 0.07 0.02 -0.55 -0.15 0.04 0.62 0.03 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.07 -0.01 0.22 0.10 -0.19 -0.12 -0.21 0.20 0.13 -0.14 0.04 0.02 0.02 -0.01 -0.10 -0.02 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.03 0.01 0.00 0.18 -0.19 -0.01 -0.16 -0.09 0.03 0.03 0.36 -0.03 -0.01 -0.01 -0.03 0.01 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.03 0.02 -0.03 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.12 -0.14 -0.00 -0.03 0.02 -0.01 -0.00 0.00 0.00 0.02 0.17 -0.02 -0.20 -0.07 0.03 0.02 -0.01 -0.31 -0.03 0.02 0.20 0.18 -0.02 -0.03 -0.08 -0.03 -0.07 -0.10 0.02 0.04 -0.39 0.32 0.01 0.09 0.04 -0.06 -0.04 -0.06 0.06 0.06 -0.04 -0.00 -0.10 -0.29 0.04 0.27 0.04 -0.02 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 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 -0.02 0.01 0.01 0.02 -0.02 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.02 0.00 -0.06 -0.03 -0.06 -0.00 0.00 0.00 0.01 0.05 0.09 0.09 -0.03 -0.04 0.00 0.00 0.00 -0.02 0.01 0.01 -0.03 0.00 0.01 0.07 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.60 -0.11 -0.15 -0.46 -0.16 -0.38 -0.39 0.08 0.13 0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.16 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.04 0.04 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.12 0.68 -0.01 0.12 0.61 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.14 -0.02 -0.08 0.02 -0.14 -0.08 -0.10 -0.07 0.16 -0.00 -0.01 0.00 0.08 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.02 0.05 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.06 0.11 -0.12 0.06 0.01 -0.01 -0.04 0.00 -0.20 0.10 0.05 0.00 0.01 0.02 -0.00 0.00 0.03 0.01 -0.02 -0.03 -0.09 -0.05 -0.10 0.11 -0.13 -0.19 -0.02 0.02 0.03 0.07 0.01 0.02 -0.08 0.02 0.04 0.04 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.02 0.01 0.13 -0.09 -0.01 0.00 -0.02 -0.11 0.00 -0.03 -0.15 0.10 -0.01 0.00 0.03 -0.01 -0.03 0.02 0.01 0.01 0.14 -0.06 -0.01 0.02 0.00 0.02 -0.00 0.03 0.01 0.02 0.02 -0.04 -0.03 -0.07 0.01 0.82 0.09 -0.11 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 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.08 0.04 0.08 -0.02 0.02 0.00 -0.03 -0.02 0.00 -0.01 0.02 0.01 -0.14 -0.06 -0.13 -0.00 0.00 -0.00 -0.08 0.21 0.38 -0.17 0.14 0.26 0.00 -0.07 -0.11 0.24 -0.08 -0.13 -0.16 -0.13 -0.27 0.14 -0.04 -0.06 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.08 -0.02 -0.06 0.43 0.10 0.25 0.27 -0.06 -0.10 0.05 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 0.18 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 0.06 0.03 -0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 -0.04 -0.06 -0.02 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.25 0.06 0.48 -0.02 -0.14 0.57 -0.39 -0.30 0.31 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.06 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 0.69 -0.12 0.68 0.10 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 -0.10 -0.01 0.01 -0.01 -0.10 0.04 0.01 0.01 -0.03 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 0.06 0.02 0.05 0.11 -0.06 -0.01 0.09 0.15 -0.03 -0.15 -0.06 0.03 0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.04 -0.02 -0.07 0.01 -0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.10 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.11 0.02 -0.06 0.08 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 -0.04 -0.02 -0.04 -0.02 0.00 0.00 -0.53 0.51 0.03 0.01 0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 0.06 0.54 -0.06 -0.10 0.09 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 0.02 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.07 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.22 0.06 0.10 0.00 0.00 0.00 0.04 -0.07 -0.14 -0.07 -0.06 -0.12 -0.02 -0.01 -0.02 0.15 0.02 0.05 -0.19 0.02 0.02 0.27 -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 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.42 0.14 0.21 0.02 0.12 0.24 -0.58 0.15 0.25 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.07 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.03 -0.02 -0.03 -0.01 0.10 -0.01 -0.14 0.00 0.02 0.10 -0.10 -0.01 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.02 -0.01 -0.01 0.03 0.01 0.02 0.02 0.04 0.04 -0.02 0.01 0.02 -0.02 -0.00 -0.01 -0.01 0.00 0.01 0.09 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.09 0.01 -0.14 -0.02 0.02 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.08 -0.01 -0.01 0.06 0.03 0.06 0.05 -0.01 -0.01 -0.01 0.13 -0.02 0.01 0.00 -0.01 0.00 0.02 0.02 -0.02 0.01 0.01 0.16 0.40 -0.06 0.78 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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.08 0.01 0.04 -0.00 0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.36 -0.01 -0.31 0.05 0.56 0.35 -0.51 0.22 0.05 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -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 0.02 0.01 0.02 0.01 -0.02 0.00 0.03 0.01 -0.00 -0.03 0.01 0.00 -0.10 -0.05 -0.10 0.01 0.00 0.01 0.12 -0.04 -0.06 0.10 0.00 0.01 0.02 -0.00 -0.00 -0.07 0.05 0.09 -0.10 -0.03 -0.07 -0.04 0.04 0.07 -0.01 -0.01 0.00 0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 -0.00 0.01 -0.03 -0.04 -0.05 -0.02 -0.02 0.35 -0.02 0.00 0.40 0.17 0.38 0.27 -0.01 0.00 -0.03 0.01 0.00 -0.30 -0.11 -0.27 -0.02 -0.21 0.18 -0.09 0.29 -0.13 -0.02 -0.02 0.00 -0.11 -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 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.03 -0.02 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.02 0.03 -0.04 -0.01 -0.03 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.04 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 0.06 0.07 0.08 0.03 0.03 0.12 -0.01 0.00 0.14 0.06 0.13 0.10 -0.00 0.00 -0.01 0.00 0.00 0.49 0.17 0.41 0.04 0.35 -0.28 0.14 -0.44 0.21 -0.01 -0.01 0.00 -0.04 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.15 0.05 0.10 -0.00 0.13 -0.01 0.14 0.12 -0.03 0.03 -0.23 0.02 -0.12 -0.03 -0.07 0.00 -0.00 0.00 -0.03 -0.02 -0.05 0.07 0.01 0.02 -0.26 -0.03 -0.09 0.08 0.01 0.03 0.10 0.03 0.06 -0.11 0.00 -0.00 -0.04 -0.17 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.12 0.35 -0.05 -0.18 -0.18 0.04 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.06 0.04 0.07 -0.09 -0.05 -0.10 0.10 -0.04 -0.06 -0.13 -0.13 0.03 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.49 0.06 0.37 -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 0.02 -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 0.08 0.03 0.05 0.16 -0.12 -0.01 0.15 -0.09 -0.01 -0.01 0.14 -0.01 -0.09 -0.02 -0.05 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.14 -0.03 -0.04 0.07 0.01 0.02 0.07 0.02 0.04 -0.08 0.00 -0.00 -0.27 0.28 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.12 -0.23 0.01 -0.22 0.05 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.03 0.05 -0.06 -0.03 -0.07 0.07 -0.02 -0.04 0.45 -0.36 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.24 0.14 -0.04 0.32 0.19 -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 -0.02 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.10 -0.02 -0.05 0.10 0.01 -0.01 0.22 0.08 -0.04 -0.19 -0.09 0.03 0.28 0.07 0.15 0.00 -0.00 0.00 0.06 0.05 0.10 -0.09 -0.05 -0.10 0.15 0.02 0.02 -0.20 -0.02 -0.05 -0.19 -0.07 -0.14 0.17 0.02 0.05 -0.16 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.13 0.12 -0.03 -0.22 -0.09 0.04 0.00 0.01 0.01 0.00 -0.00 -0.01 0.15 -0.10 -0.16 0.21 0.10 0.22 -0.12 0.08 0.14 0.09 -0.23 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.23 0.01 0.37 0.04 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.02 -0.00 -0.00 0.04 0.01 -0.01 -0.07 -0.01 0.01 0.06 -0.10 -0.18 0.00 -0.00 -0.00 0.08 -0.13 -0.24 -0.26 0.23 0.42 0.09 -0.03 -0.05 -0.18 0.08 0.13 0.02 0.09 0.16 0.24 -0.13 -0.23 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.00 0.02 -0.30 -0.04 -0.10 -0.34 -0.06 -0.12 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 -0.03 0.00 0.04 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.20 -0.09 -0.17 0.05 0.01 -0.01 0.12 0.07 -0.03 -0.27 -0.06 0.03 -0.35 -0.03 -0.07 0.00 -0.00 0.00 -0.08 -0.00 -0.01 0.07 0.03 0.06 0.54 0.10 0.19 0.28 -0.01 0.00 0.14 0.03 0.07 -0.15 -0.01 -0.02 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.07 -0.01 -0.07 -0.05 0.02 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.26 0.10 0.16 -0.13 -0.08 -0.17 0.13 -0.06 -0.10 -0.02 -0.05 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.10 0.00 0.12 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.12 0.57 -0.09 0.51 -0.07 0.04 -0.21 -0.33 -0.48 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.05 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 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.61 -0.09 0.03 -0.16 0.74 -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 0.01 -0.04 0.01 -0.01 0.00 -0.00 -0.03 -0.05 -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 -0.05 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 -0.07 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.49 -0.06 0.02 0.05 -0.28 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 -0.12 0.60 -0.10 -0.08 -0.00 -0.01 0.18 0.26 0.41 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.04 0.01 -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 -0.05 -0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.46 0.06 -0.02 -0.08 0.44 -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 -0.04 0.17 -0.04 0.48 -0.07 0.03 0.18 0.29 0.44 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.39 -0.05 0.01 0.06 -0.30 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 0.08 -0.46 0.07 0.70 -0.09 0.05 0.03 0.08 0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.03 0.01 0.00 0.02 -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 -0.11 -0.12 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.32 -0.09 -0.03 -0.24 0.89 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.06 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.60 0.66 -0.17 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.29 0.07 0.03 -0.07 0.27 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.03 0.05 -0.01 -0.02 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.64 -0.32 -0.57 0.11 0.17 0.33 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.02 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.24 0.27 -0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.86 -0.21 -0.09 0.06 -0.25 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -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 0.29 0.44 0.84 -0.02 0.01 0.02 0.01 0.02 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 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 0.03 -0.01 -0.02 -0.02 -0.04 -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 -0.02 -0.03 -0.05 -0.27 0.14 0.24 0.27 0.40 0.78 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 16 9 9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 298.150 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 16 16 9 9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 31.97207 31.97207 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 420.00615 0.99998 0.00568 8.4E-4 -0.00572 0.9978 0.06606 -4.6E-4 -0.06606 0.99782 asymmetric 1 0.01848 0.00368 0.00347 0.38502 0.07677 0.07226 663709.4 28.87 31.27 38.99 61.84 73.23 89.93 96.63 110.60 154.18 169.18 207.91 257.63 263.58 278.40 292.96 308.16 321.36 358.60 373.84 401.47 412.82 424.06 435.08 460.91 505.81 527.13 567.34 577.46 609.98 625.57 667.15 694.60 723.36 733.79 765.11 766.78 786.49 818.15 829.84 876.28 892.67 938.06 987.46 1032.65 1076.34 1084.83 1097.47 1104.63 1135.07 1143.51 1182.04 1191.21 1213.03 1307.79 1334.95 1355.70 1398.09 1415.15 1416.75 1474.29 1481.57 1491.16 1518.18 1521.71 1545.62 1558.67 1561.40 1606.19 1643.74 1655.84 1661.59 1666.66 1668.75 1717.51 1746.46 1789.21 1799.98 1804.44 1818.48 1845.69 1855.71 1883.77 1893.91 1991.74 2031.56 2059.30 2084.29 2093.33 2112.51 2123.24 2126.40 2126.51 2288.86 2303.65 2323.86 2363.35 2388.25 4386.27 4405.80 4482.01 4486.66 4514.24 4593.27 4606.73 4617.29 4629.62 4629.95 4638.86 0.252794 0.276900 0.277844 0.196233 -2159.861652 -2159.837545 -2159.836601 -2159.918213 173.757 90.124 171.765 0.000 0.000 0.000 0.889 2.981 43.996 0.889 2.981 36.263 171.980 84.162 91.507 1 0.593 1.986 6.628 2 0.593 1.985 6.469 3 0.593 1.984 6.031 4 0.595 1.980 5.117 5 0.595 1.977 4.782 6 0.597 1.972 4.377 7 0.598 1.970 4.235 8 0.599 1.965 3.969 9 0.606 1.944 3.320 10 0.608 1.935 3.140 11 0.616 1.909 2.743 12 0.629 1.868 2.338 13 0.631 1.863 2.296 14 0.635 1.849 2.194 15 0.639 1.835 2.100 16 0.644 1.819 2.008 17 0.649 1.805 1.932 18 0.662 1.764 1.736 19 0.668 1.746 1.663 20 0.679 1.712 1.540 21 0.684 1.698 1.492 22 0.689 1.684 1.447 23 0.694 1.669 1.404 24 0.706 1.635 1.308 25 0.728 1.572 1.159 26 0.739 1.541 1.095 27 0.761 1.482 0.984 28 0.767 1.467 0.958 29 0.786 1.418 0.879 30 0.795 1.394 0.843 31 0.821 1.331 0.755 32 0.839 1.288 0.703 33 0.858 1.244 0.651 34 0.865 1.228 0.634 35 0.887 1.180 0.583 36 0.888 1.177 0.581 37 0.902 1.147 0.551 38 0.925 1.099 0.507 39 0.933 1.082 0.491 40 0.968 1.013 0.434 41 0.980 0.989 0.416 0.548674e-90 -90.260686 -207.832909 0.103795e+27 26.016178 59.904464 0.163359e+11 10.213144 23.516633 0.100000e+01 0.000000 0.000000 0.338328e+09 8.529337 19.639525 0.187801e+08 7.273697 16.748307 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.8221 1.8835 8.1156 16.1389 -151.0793 -171.9179 -170.5226 -23.9082 19.3406 14.2444 13.4273 -7.4113 -6.0160 -23.9082 19.3406 14.2444 541.3137 50.9545 24.2002 31.0556 2.3503 34.6760 -41.8000 19.8101 29.6234 57.8410 -13427.9934 -2174.8308 -1218.5786 -992.0972 398.2210 -175.7076 38.0537 156.7263 44.5293 -2598.6432 -2794.5421 -614.3679 236.9427 126.1569 -74.0021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2160.1144453 1.558E-9 4.079E-6 0.2527936 0.2768998 -2159.8375455 -2159.8366013 -2159.9182126 11.5596844,-3.9268403,-7.6328442,15.8394023,-15.0708469,11.3232531 C01 [X(C15H11F3N2O5S2)] 5.5516343 -1.0737764 -2.888379 2.9695335 0.204502 0.1282016 -0.0525034 2.8578876 -0.2881971 0.2039196 -0.4265294 2.5706717 3.7002253 -0.2266112 0.1228261 -0.4190864 2.2161216 0.3775012 0.0099034 0.3742181 2.5646673 -1.4126969 -0.1317 0.3425956 -0.2933189 -0.457756 0.131925 0.4701571 0.1108262 -0.4935344 -0.3581394 0.0699892 0.0808839 -0.0556146 -1.2248327 -0.2764252 0.0816837 -0.2834731 -0.5642604 -0.5535424 0.0393232 -0.3732418 -0.0231135 -0.4870775 0.2363244 -0.2789573 0.2225665 -1.1049647 -1.6594266 -0.1408318 -0.2587745 0.0094459 -0.409681 -0.3802949 -0.1413674 -0.4020292 -0.8088844 -1.0440727 0.2205502 -0.4499584 0.1198502 -1.1906387 0.2753574 -0.3560532 0.3954776 -1.6547725 -1.8573054 -0.2105085 0.2222421 0.1170332 -1.0263004 0.0389861 0.0325047 0.0207106 -0.8705151 -1.1126081 0.1676607 0.1415509 0.305231 -1.3577971 -0.3424102 0.3659531 -0.5035155 -1.0583331 -1.4444748 0.0450762 -0.3961002 -0.1071101 -0.7437166 -0.057856 -0.532951 0.087803 -1.4122177 -1.2130174 0.082384 0.0424113 0.0183461 -0.4662216 -0.1427927 0.0492785 -0.1363282 -0.5583958 -0.8866195 -0.0181067 -0.0997054 -0.109779 -0.7678948 0.0534086 -0.0593665 0.0829323 -0.3711635 -0.6030404 -0.1330728 -0.0149445 0.0048478 -0.5060372 0.023833 -0.0589731 0.035004 -0.2913521 0.735916 -0.1648289 0.120407 -0.0970274 0.3815164 -0.073558 0.1447109 -0.0769778 0.1495189 0.2953604 0.2124046 0.316287 0.3910156 0.0837775 0.0029111 0.4836279 -0.0101835 0.0533045 -0.1546301 -0.0503087 0.0182789 -0.0164758 -0.2794939 0.080224 0.0112429 0.1781522 0.0902674 -1.01633 0.0156164 0.0593952 0.0278779 -0.3018597 0.0645475 -0.1499735 0.0879934 -0.2236283 1.3090858 0.1314505 0.1620032 -0.2011718 0.190679 0.0182891 -0.2892055 0.0273163 0.2111851 1.174559 -0.1294109 0.0003656 -0.016055 0.6632041 0.4949399 0.1472453 0.4777665 1.1209279 0.3749352 -0.1243198 -0.1664139 0.1661908 -0.0462205 0.0147335 0.3167688 0.0261669 -0.0644693 -0.1564473 0.0369702 0.0605333 -0.2228201 -0.0987209 0.0351435 -0.2751128 0.0222449 -0.051353 -0.2040707 -0.0845341 -0.0953931 -0.0164697 -0.1027177 0.0693745 0.0330957 0.0733145 -0.0251028 0.1235741 0.2131044 -0.0052064 -0.1004152 0.1148144 -0.0562612 0.0613869 -0.0108543 -0.0305293 0.0518442 0.0748098 0.1030976 0.0209817 -0.0055167 -0.150494 -0.0088595 -0.0317346 -0.0826079 1.9268376 0.0505599 -0.030327 0.4647364 2.014815 -0.0983446 -0.2661987 -0.0545292 2.0039003 0.0245596 0.1117924 -0.0010948 0.0184334 -0.4872582 0.0798009 0.0209738 0.0923496 -0.1022921 0.2776588 -0.1481362 0.0726787 0.1578191 0.5790871 -0.0708225 -0.0427906 -0.1301817 0.0722289 -0.0187144 -0.0248942 -0.0372387 0.0046702 0.1153911 -0.0533602 -0.0012308 -0.0425024 0.0080739 0.131658 0.0154639 0.0278751 -0.0205296 -0.019935 0.0510507 0.0079818 -0.0708265 0.0018455 0.154896 0.0111125 0.0151357 0.0075973 0.17665 -0.0334431 0.0065308 -0.036078 0.1394977 0.0956819 -0.032384 -0.046713 -0.0061808 0.172673 -0.0296991 -0.0134647 -0.0304934 0.1460549 0.0988977 0.0198616 0.0334559 0.0176333 0.1668564 -0.0717718 0.0189065 -0.0726897 0.1002841 0.1165848 0.0375122 -0.0134336 0.0464131 0.1015294 0.0161004 -0.013261 0.0193184 0.1650075 0.0901229 -0.0644082 -0.0296619 -0.0405878 -0.0925748 0.0757273 -0.0230835 0.0452303 0.0704697 -0.1097824 -0.0306325 -0.0321589 -0.0343478 0.1147128 0.0359433 0.0205358 0.021877 0.0681848 0.0875848 0.0446038 0.0096265 0.0648803 0.0459607 -0.0747008 0.0385836 -0.1169494 -0.0846353 -0.0047406 -0.0486652 -0.0238184 -0.0411226 0.1072323 0.0077136 -0.0151537 0.0071694 0.1791446 0.0701435 -0.0413939 -0.0056666 -0.0892737 -0.0306571 0.0165961 0.001012 0.0274381 0.137777 458.1287234|15.4473428|321.7716596|20.7891817|24.0479457|289.6814691 -0.000000646 0.000004490 -0.000005590 -0.000001452 -0.000010028 0.000006478 0.000008911 -0.000007783 0.000002205 0.000000784 -0.000000769 0.000002631 -0.000003417 -0.000006368 -0.000005382 0.000002277 0.000002617 0.000006001 0.000005561 -0.000003484 -0.000003426 0.000002129 -0.000003169 -0.000001558 -0.000001726 -0.000001695 0.000007791 -0.000002370 -0.000001812 0.000004811 0.000001054 -0.000002496 0.000002955 0.000004663 0.000003263 0.000002303 0.000003147 0.000000905 -0.000004981 -0.000006672 0.000002932 0.000003646 0.000000209 0.000001587 0.000003761 0.000001251 0.000000221 -0.000010079 0.000000967 0.000000220 0.000002009 -0.000007214 0.000000523 0.000000085 0.000000407 -0.000001810 -0.000005503 -0.000001110 -0.000007977 0.000004740 -0.000004140 0.000000833 0.000004915 0.000001253 0.000000737 -0.000000730 -0.000000217 -0.000001160 -0.000000990 -0.000000094 0.000003494 0.000000584 0.000000610 -0.000007646 0.000013352 0.000001107 0.000003260 -0.000000795 -0.000006340 0.000002503 0.000000907 0.000001745 0.000003546 -0.000006255 0.000001925 0.000002340 -0.000007841 -0.000000164 -0.000002792 0.000004911 -0.000000851 0.000001158 0.000001925 -0.000001657 0.000003815 -0.000000160 0.000001282 0.000001469 -0.000004568 0.000000049 0.000005128 -0.000005418 0.000000806 0.000003096 -0.000006360 0.000000346 0.000005522 -0.000007951 -0.000000683 0.000002768 -0.000001748 -0.000001732 0.000002563 0.000003323 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5133,-1.524,.8546;-4.3534,.7594,-.3963;-6.0382,-.7853,.9411;-4.5161,-1.8936,-.1509;-3.9971,-.8627,1.6934;1.381,.3009,-1.2113;4.278,-1.9862,2.0331;2.0387,-1.5413,.9408;-4.6168,1.8683,.5254;-5.1153,.6268,-1.642;.751,1.4868,.5991;3.6063,2.4691,-.0094;4.0487,.175,.5172;3.1811,1.2089,.1484;-.3873,1.0357,-.0731;4.0679,-2.4885,-.5742;-2.6121,.6103,-.7079;.0163,.2994,-1.194;1.7334,1.0174,-.0921;-1.7375,1.2068,.201;-2.2027,-.1277,-1.8345;-.8487,-.2944,-2.0977;5.402,.452,.7031;3.4093,-2.079,-1.8807;-4.7514,-.8161,.5965;5.8415,1.7539,.5144;4.907,2.7258,.1702;5.1524,-2.3616,-.5842;3.8342,-3.5165,-.2837;-2.084,1.7701,1.0571;-2.9381,-.5611,-2.4994;-.496,-.8514,-2.9549;6.0906,-.3286,1.0017;3.6418,-1.045,-2.1405;2.3268,-2.2005,-1.8387;3.7999,-2.7248,-2.6703;6.8834,2.0153,.6453;5.2124,3.7566,.0316; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H11F3N2O5S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5133,-1.524,.8546;-4.3534,.7594,-.3963;-6.0382,-.7853,.9411;-4.5161,-1.8936,-.1509;-3.9971,-.8627,1.6934;1.381,.3009,-1.2113;4.278,-1.9862,2.0331;2.0387,-1.5413,.9408;-4.6168,1.8683,.5254;-5.1153,.6268,-1.642;.751,1.4868,.5991;3.6063,2.4691,-.0094;4.0487,.175,.5172;3.1812,1.2089,.1484;-.3873,1.0357,-.0731;4.0679,-2.4885,-.5742;-2.6121,.6103,-.7079;.0163,.2994,-1.194;1.7334,1.0174,-.0921;-1.7375,1.2068,.201;-2.2027,-.1277,-1.8345;-.8487,-.2944,-2.0977;5.402,.452,.7031;3.4093,-2.079,-1.8807;-4.7514,-.8161,.5965;5.8415,1.7539,.5144;4.907,2.7258,.1702;5.1524,-2.3616,-.5842;3.8342,-3.5165,-.2837;-2.084,1.7701,1.0571;-2.9381,-.5611,-2.4994;-.496,-.8514,-2.9549;6.0906,-.3286,1.0017;3.6418,-1.045,-2.1405;2.3268,-2.2005,-1.8387;3.7999,-2.7248,-2.6703;6.8834,2.0153,.6453;5.2124,3.7566,.0316; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Oxazosulfyl CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 676 A 676 1088 703 107 107 2937.5305834519 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464212558 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.286321 0.000000 9.580363 2.648255 0.000000 8.100474 2.669271 2.176625 0.000000 7.585958 2.669224 2.176655 2.175656 0.000000 3.484837 5.810238 7.801156 6.380909 6.222207 0.000000 1.479034 9.377737 10.443106 9.061693 8.357954 4.914204 0.000000 1.477200 6.923865 8.112174 6.654365 6.120281 2.908165 2.530964 0.000000 8.815541 1.465799 3.038889 3.823532 3.034201 6.437980 9.810605 7.489547 0.000000 9.236338 1.466219 3.085205 2.989108 3.820151 6.518726 10.419586 7.908866 2.547060 0.000000 4.093893 5.251162 7.167434 6.303250 5.409413 2.254111 5.153435 3.308176 5.381826 6.338348 0.000000 4.086450 8.150472 10.223062 9.220940 8.474203 3.331302 4.946932 4.409420 8.262372 9.062298 3.080281 0.000000 1.813005 8.471866 10.141416 8.836366 8.197332 3.181217 2.649796 2.676826 8.829454 9.425772 3.550043 2.394926 0.000000 2.842122 7.567614 9.465834 8.304366 7.629310 2.431830 3.868360 3.081694 7.834876 8.507344 2.487201 1.339225 1.399198 0.000000 4.756762 3.988842 6.023055 5.062934 4.444656 2.227703 5.944170 3.681596 4.352026 4.998210 1.396782 4.243546 4.557176 3.579535 0.000000 1.810894 9.027710 10.360027 8.614957 8.534034 3.925024 2.663566 2.703715 9.778311 9.755820 5.308642 5.010964 2.878514 3.870368 5.702648 0.000000 6.672084 1.775259 4.050339 3.194497 3.139153 4.036649 7.856782 5.383074 2.668811 2.671793 3.713063 6.527772 6.786566 5.886736 2.352384 7.365007 0.000000 4.444098 4.465693 6.510916 5.141903 5.078858 1.364884 5.813825 3.469204 5.184946 5.161452 2.272667 4.358829 4.382291 3.556105 1.400559 4.957032 2.690989 0.000000 3.243833 6.099877 8.044553 6.894413 6.289780 1.374866 4.473597 2.776104 6.436651 7.032696 1.289655 2.371080 2.538047 1.480049 2.120870 4.239557 4.407768 2.162945 0.000000 5.954352 2.720331 4.797165 4.178156 3.408253 3.541250 7.052508 4.728483 2.972123 3.891337 2.535574 5.494853 5.885983 4.918899 1.388267 6.925219 1.395336 2.417665 3.488347 0.000000 6.469392 2.735159 4.779899 3.362179 4.025670 3.662721 7.772542 5.262112 3.921907 3.014840 4.153723 6.619628 6.686031 5.891079 2.784222 6.817811 1.407657 2.348747 4.454258 2.478051 0.000000 5.408771 4.035873 6.033748 4.449361 4.960617 2.472236 6.797768 4.373139 5.075088 4.388565 3.606155 5.643158 5.571653 4.852317 2.465987 5.595427 2.420633 1.384711 3.522880 2.885724 1.389365 0.000000 2.737636 9.821949 11.509339 10.227338 9.542117 4.455943 2.996217 3.916817 10.119940 10.776910 4.765840 2.792892 1.393734 2.410920 5.870161 3.472469 8.138881 5.712078 3.796087 7.196742 8.037829 6.890044 0.000000 2.792998 8.397671 9.944465 8.114096 8.313207 3.197803 4.010203 3.182581 9.262298 8.946912 5.092301 4.921992 3.352550 3.870433 5.232941 1.519387 6.698201 4.200135 3.949172 6.451345 5.941790 4.622035 4.129528 0.000000 8.298966 1.904265 1.332476 1.332251 1.332058 6.490233 9.217583 6.837403 2.688740 2.687963 5.964880 9.000638 8.856174 8.199252 4.787807 9.052512 2.883207 5.213561 6.774132 3.651409 3.588794 4.770944 10.232843 8.621461 0.000000 4.034897 10.283702 12.155505 11.001151 10.248635 4.998475 4.328865 5.049859 10.458927 11.223656 5.098222 2.404532 2.388878 2.740114 6.297526 4.725312 8.617721 6.242379 4.217419 7.605119 8.588777 7.468428 1.386917 5.132564 10.900529 0.000000 4.524562 9.483844 11.520416 10.499350 9.720144 4.496812 5.105843 5.198986 9.568941 10.398821 4.357972 1.337887 2.713641 2.297824 5.562872 5.333655 7.860253 5.627430 3.613775 6.815953 7.918951 6.884286 2.387298 5.434710 10.296247 1.391584 0.000000 2.336381 10.006891 11.403584 9.689519 9.547186 4.658923 2.784972 3.562868 10.703366 10.745952 5.965188 5.104562 2.977537 4.143876 6.518590 1.091988 8.314816 5.816611 4.832177 7.798790 7.787946 6.525216 3.104207 2.190741 10.093035 4.314985 5.148961 0.000000 2.317042 9.237565 10.316149 8.507516 8.501793 4.631444 2.811823 2.936735 10.053334 9.955107 5.942880 5.996129 3.783424 4.789839 6.211879 1.093458 7.665830 5.474079 5.000581 7.320340 7.094557 5.966763 4.379566 2.190282 9.043183 5.695838 6.350064 1.778132 0.000000 6.497762 2.878234 4.709503 4.560367 3.316094 4.394422 7.452326 5.289151 2.589894 4.216747 2.885654 5.831419 6.359737 5.372375 2.166890 7.657854 2.177024 3.412010 4.057041 1.081823 3.460839 3.967476 7.609337 7.322799 3.743805 7.944044 7.111542 8.493000 8.047985 0.000000 7.334607 2.858321 4.636582 3.127409 4.334944 4.588840 8.639861 6.128952 4.227255 2.624161 5.234878 7.629676 7.645782 6.898516 3.865669 7.517033 2.165148 3.342592 5.487253 3.443722 1.081990 2.144309 8.991068 6.555684 3.596864 9.566798 8.914965 8.506888 7.714113 4.337386 0.000000 5.571176 4.901148 6.774912 5.010924 5.819313 2.809091 6.997053 4.698550 6.040768 5.024608 4.433150 6.044046 5.810611 5.234185 3.446409 5.401548 3.415188 2.165023 4.081443 3.967002 2.166092 1.081425 7.061528 4.232272 5.542759 7.680284 7.194082 6.309151 5.743504 5.048793 2.501172 0.000000 2.844842 10.593162 12.137512 10.783250 10.125477 5.241479 2.664028 4.229918 10.940796 11.553025 5.654099 3.875607 2.158090 3.399512 6.706661 3.352620 8.918576 6.489408 4.689657 8.017264 8.767160 7.600092 1.082902 4.308324 10.860525 2.153132 3.379593 2.743822 4.111718 8.439830 9.686537 7.701318 0.000000 3.035804 8.379841 10.161981 8.439731 8.548957 2.790270 4.325458 3.508602 9.154178 8.929134 4.719321 4.109919 2.952473 3.245195 4.983678 2.172242 6.625979 3.980882 3.477261 6.284060 5.923968 4.553034 3.664012 1.091204 8.831165 4.440784 4.599886 2.537237 3.097229 7.136797 6.607446 4.221592 4.047581 0.000000 3.019754 7.447647 8.927676 7.054617 7.365957 2.746826 4.340964 2.871046 8.387992 7.963482 4.692793 5.175776 3.762750 4.037686 4.577879 2.171004 5.794176 3.464626 3.709154 5.682302 4.981291 3.712774 4.790944 1.090131 7.612359 5.790268 5.912871 3.095776 2.534123 6.603536 5.553724 3.321764 5.073247 1.776390 0.000000 3.734843 9.153568 10.657958 8.728880 9.127035 4.139357 4.785050 4.188389 10.106957 9.579709 6.141878 5.839064 4.316379 4.878786 6.198373 2.126377 7.489188 5.063683 4.992192 7.373224 6.593546 5.276808 4.902948 1.092252 9.350941 5.862534 6.245310 2.512610 2.514739 8.289641 7.078962 4.695210 4.947021 1.768501 1.771010 0.000000 4.891656 11.354686 13.224946 12.077323 11.303434 6.054950 4.972580 6.017333 11.501790 12.293405 6.155357 3.372502 3.382102 3.821502 7.371517 5.449693 9.693831 7.313358 5.297390 8.670094 9.659198 8.523201 2.154523 5.934143 11.974528 1.082184 2.153317 4.864762 6.384490 8.980198 10.629667 8.696834 2.499897 5.256826 6.686284 6.555205 0.000000 5.607885 10.033550 12.166879 11.251735 10.436242 5.307211 6.152931 6.242321 10.021165 10.920527 5.037741 2.058894 3.797058 3.260398 6.226675 6.377964 8.465793 6.360405 4.429703 7.404802 8.576429 7.594880 3.377385 6.400218 10.977595 2.153972 1.083924 6.149427 7.409194 7.631225 9.564539 7.920798 4.289569 5.499098 6.878388 7.162723 2.490100 0.000000 C15H11F3N2O5S2 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 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4594,1.5502,-.6005;-4.4731,-.7327,.1252;-6.0869,.9463,-1.1356;-4.6007,1.9335,.1111;-4.016,1.0636,-1.7954;1.2271,-.4229,1.2072;4.2762,2.1052,-1.7015;1.9898,1.5943,-.7439;-4.7088,-1.7519,-.9015;-5.2842,-.7013,1.3463;.6608,-1.4352,-.7256;3.4794,-2.5046,-.0931;3.9646,-.1788,-.3948;3.073,-1.23,-.1548;-.4998,-1.0307,-.062;3.9639,2.3769,.9297;-2.7448,-.6345,.5185;-.1358,-.4021,1.1354;1.6184,-1.0418,.0436;-1.8391,-1.1593,-.4042;-2.3751,-.0047,1.7219;-1.0316,.1203,2.053;5.3217,-.4558,-.5502;3.2483,1.8617,2.167;-4.8152,.9297,-.7382;5.7408,-1.7748,-.4609;4.7839,-2.7613,-.2425;5.0458,2.2356,.9718;3.7519,3.4295,.7229;-2.1554,-1.6399,-1.3203;-3.1331,.3775,2.3928;-.7091,.5945,2.9699;6.0293,.3392,-.7502;3.4602,.8058,2.3426;2.1696,2.0005,2.0926;3.6121,2.4298,3.0261;6.7848,-2.0372,-.5727;5.0738,-3.8041,-.1843; 0.3850165 0.0767676 0.0722577 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= 676 RedAO= T EigKep= 1.52D-06 NBF= 676 NBsUse= 672 1.00D-06 EigRej= 9.21D-07 NBFU= 672 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= 688 688 688 688 688 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2160.11444528425 -2160.11444528424 0.000000000015 -2160.11444528 2 2.154142204713e+03 -1.096488000486e+04 3.713132327623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548745826 LenY= 7548250914 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. PT538.700S 2024-08-23T10:38:05.000 -89.09123 -89.06933 -24.75561 -24.75546 -24.75540 -19.22353 -19.16022 -19.16005 -19.13862 -19.13698 -14.34652 -14.34321 -10.47397 -10.30312 -10.26642 -10.26596 -10.24191 -10.24131 -10.23643 -10.23366 -10.22230 -10.22066 -10.21784 -10.21652 -10.20899 -10.20490 -10.17185 -8.15587 -8.13410 -6.11845 -6.11778 -6.11663 -6.09697 -6.09598 -6.09449 -1.36553 -1.27747 -1.27737 -1.16208 -1.15259 -1.12885 -1.05072 -1.02487 -0.98585 -0.96023 -0.90059 -0.85122 -0.83060 -0.81278 -0.80428 -0.78337 -0.76976 -0.72521 -0.70793 -0.68541 -0.66800 -0.65921 -0.64781 -0.64101 -0.64063 -0.62593 -0.61269 -0.60774 -0.56571 -0.54996 -0.54523 -0.53277 -0.52879 -0.51579 -0.51349 -0.51064 -0.50712 -0.49877 -0.49419 -0.48993 -0.48175 -0.47944 -0.47894 -0.47574 -0.46799 -0.46210 -0.46091 -0.45526 -0.43709 -0.43296 -0.42878 -0.41976 -0.41090 -0.39798 -0.39774 -0.38707 -0.37788 -0.37254 -0.37051 -0.36409 -0.36136 -0.35216 -0.34809 -0.33582 -0.33081 -0.32823 -0.32067 -0.31799 -0.30195 -0.29361 -0.28702 -0.27009 -0.07750 -0.06850 -0.06581 -0.04813 -0.00359 -0.00143 0.00105 0.01150 0.01565 0.01878 0.02036 0.02379 0.03024 0.03220 0.03447 0.03854 0.04050 0.04431 0.04727 0.05186 0.05327 0.05599 0.05765 0.06385 0.06520 0.06705 0.06868 0.07267 0.07580 0.07751 0.08050 0.08371 0.08783 0.08956 0.09154 0.09721 0.10411 0.10549 0.10847 0.11365 0.11723 0.12034 0.12181 0.12285 0.12663 0.13204 0.13433 0.13641 0.14157 0.14372 0.14640 0.14804 0.15167 0.15481 0.15796 0.15962 0.16159 0.16480 0.16833 0.17224 0.17596 0.17900 0.18081 0.18329 0.18520 0.18850 0.19336 0.19415 0.19771 0.20064 0.20179 0.20398 0.20659 0.21042 0.21238 0.21428 0.21654 0.21734 0.21954 0.22291 0.22706 0.22740 0.23437 0.23656 0.23919 0.24171 0.24473 0.24586 0.25052 0.25380 0.25861 0.26144 0.26438 0.26861 0.26934 0.27797 0.27900 0.28119 0.28345 0.28719 0.28908 0.29136 0.29358 0.29646 0.29928 0.30179 0.30556 0.30864 0.30934 0.31408 0.31591 0.31935 0.32508 0.32694 0.33225 0.33778 0.33960 0.34162 0.34508 0.34906 0.34969 0.35061 0.35460 0.35621 0.36268 0.36366 0.36468 0.37282 0.37480 0.37840 0.38281 0.38498 0.39228 0.39698 0.40355 0.40727 0.41000 0.41122 0.41447 0.41661 0.42014 0.43128 0.43433 0.44027 0.44118 0.44621 0.45592 0.45757 0.46433 0.47008 0.47645 0.48854 0.49155 0.49983 0.50607 0.51011 0.52101 0.52594 0.52706 0.53874 0.54385 0.54525 0.55326 0.56647 0.56708 0.56925 0.58046 0.58605 0.59347 0.59873 0.60837 0.61674 0.62346 0.62982 0.63821 0.64409 0.64934 0.65823 0.66356 0.67052 0.67303 0.67808 0.68240 0.68528 0.69356 0.69867 0.70447 0.71027 0.71359 0.71742 0.72989 0.73583 0.73894 0.74146 0.75194 0.75244 0.76070 0.76479 0.77035 0.77952 0.78930 0.79189 0.79743 0.80857 0.81099 0.81424 0.82654 0.83647 0.84161 0.84755 0.85512 0.85885 0.87154 0.87949 0.88193 0.88605 0.89233 0.89741 0.91229 0.91294 0.92189 0.93241 0.93452 0.95140 0.95385 0.96234 0.96640 0.97144 0.98240 0.98821 0.99325 0.99703 1.00579 1.01448 1.01750 1.02438 1.03021 1.03776 1.04323 1.05024 1.05632 1.06375 1.07862 1.07966 1.08670 1.09568 1.10196 1.10780 1.11128 1.12981 1.13811 1.14085 1.14751 1.15478 1.16243 1.16695 1.17760 1.17879 1.18694 1.19125 1.20026 1.20844 1.21364 1.22652 1.23566 1.24618 1.25487 1.25974 1.26954 1.27235 1.28213 1.28445 1.30181 1.31975 1.33953 1.34769 1.36943 1.38313 1.39000 1.39972 1.40306 1.40977 1.41257 1.41749 1.43274 1.44337 1.44961 1.45875 1.46748 1.47186 1.48078 1.49661 1.49862 1.50976 1.51851 1.52120 1.53807 1.54558 1.54982 1.55349 1.57448 1.57991 1.58805 1.59595 1.60285 1.60780 1.61900 1.62933 1.63275 1.64142 1.64768 1.65107 1.66969 1.67267 1.67834 1.68380 1.69593 1.69994 1.70698 1.72501 1.72939 1.73676 1.74725 1.75391 1.76737 1.77420 1.79158 1.79490 1.80458 1.81416 1.82871 1.83637 1.85256 1.86515 1.87766 1.88129 1.88992 1.89339 1.89947 1.90927 1.91156 1.92312 1.93454 1.93689 1.94229 1.95460 1.95657 1.96823 1.97421 1.99562 2.00049 2.00811 2.01550 2.02094 2.02600 2.03467 2.05697 2.07880 2.08504 2.09621 2.10817 2.11593 2.14341 2.14997 2.15626 2.16726 2.17988 2.19383 2.20866 2.21330 2.24415 2.25993 2.28572 2.31980 2.33150 2.35926 2.37380 2.39294 2.40270 2.41444 2.43196 2.46004 2.47727 2.48135 2.52767 2.54137 2.55731 2.56169 2.56922 2.60093 2.61988 2.63680 2.63998 2.65107 2.67374 2.67984 2.68331 2.69085 2.69623 2.71674 2.72059 2.72747 2.73123 2.73931 2.74557 2.75003 2.76593 2.77652 2.78040 2.78508 2.78783 2.79402 2.80661 2.81140 2.81539 2.81760 2.82751 2.83493 2.84215 2.85412 2.85747 2.86378 2.86982 2.88181 2.88230 2.89506 2.90687 2.91150 2.91869 2.92214 2.93440 2.93841 2.95500 2.97011 2.98476 2.98905 2.99682 3.00895 3.01128 3.02090 3.03648 3.05561 3.06711 3.07654 3.08672 3.10592 3.15511 3.17092 3.17915 3.19764 3.22592 3.23917 3.25230 3.29134 3.31899 3.33743 3.39825 3.42107 3.43667 3.46037 3.48501 3.49495 3.50808 3.52568 3.55417 3.58733 3.61347 3.61866 3.67153 3.67944 3.70834 3.71407 3.72558 3.73068 3.73672 3.73913 3.75393 3.76633 3.78328 3.82176 3.82958 3.85221 3.85529 3.87988 3.90895 3.92860 3.98163 4.01208 4.03247 4.07254 4.07823 4.16748 4.16894 4.17141 4.18470 4.20068 4.21774 4.33981 4.43138 4.45081 4.53793 4.80765 4.89472 4.90121 5.01433 5.02846 5.03423 5.04208 5.05046 5.07108 5.07614 5.08197 5.10424 5.13214 5.14644 5.16787 5.21114 5.27684 5.31674 5.52262 5.83903 6.26112 6.29333 6.32775 6.32989 6.34477 6.36726 6.38180 6.73252 6.73643 8.14134 8.19580 17.36621 17.37441 17.40278 17.43456 17.53754 17.54788 23.44769 23.58706 23.64801 23.84793 23.86354 23.89305 23.91184 23.94287 23.98373 23.99069 24.01720 24.03443 24.08127 24.12202 24.15851 35.63775 35.65947 49.84552 49.88181 49.88775 49.91164 49.94707 66.71425 66.71785 66.76855 189.25878 189.32437 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.561921 0.843054 -0.069844 -0.038776 -0.034707 0.091520 -0.246555 -0.244848 -0.206654 -0.187779 0.140108 0.007641 0.519863 -0.615570 -0.303127 -0.512209 -0.033897 0.940570 -0.788910 -0.574818 -0.172603 -0.613455 -0.000447 -0.513367 0.086586 -0.264379 -0.076600 0.274746 0.276018 0.202487 0.209912 0.190842 0.217531 0.182412 0.184596 0.188006 0.193560 0.187172 -0.00000 13.8221 1.8835 8.1156 16.1389 -151.0793 -171.9179 -170.5226 -23.9082 19.3406 14.2444 13.4273 -7.4113 -6.0160 -23.9082 19.3406 14.2444 541.3137 50.9545 24.2002 31.0556 2.3503 34.6760 -41.8000 19.8101 29.6234 57.8410 -13427.9934 -2174.8308 -1218.5786 -992.0972 398.2210 -175.7076 38.0537 156.7263 44.5293 -2598.6432 -2794.5422 -614.3679 236.9427 126.1569 -74.0021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction OxazosulfylCONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2160.1144453 RMSD=5.534e-10 Dipole=5.5516342,-1.0737764,-2.888379 Quadrupole=11.5596843,-3.9268402,-7.6328442,15.839402,-15.0708468,11.3232531 PG=C01 [X(C15H11F3N2O5S2)] 0 3.5132540254 -1.5239519768 0.8545604658 0 -4.3534395852 0.7593939537 -0.3962732028 0 -6.038201819 -0.7853397033 0.9411225915 0 -4.5160690062 -1.8935975708 -0.1509277771 0 -3.9971320414 -0.8627004551 1.6933702928 0 1.3810448957 0.3008554839 -1.21131659 0 4.2779945704 -1.9861938969 2.0331388959 0 2.0386737217 -1.5412844159 0.9407676893 0 -4.6168233099 1.868287291 0.5254384191 0 -5.1152662399 0.6268055021 -1.6420011387 0 0.7509566236 1.4867643444 0.5991052617 0 3.6063068373 2.4690500787 -0.0093536292 0 4.0487375595 0.1749956389 0.5171840659 0 3.1811495131 1.2089387005 0.1483921221 0 -0.3873236049 1.0356861151 -0.0730900578 0 4.0678925033 -2.488537553 -0.5741764213 0 -2.6121226915 0.610307165 -0.7079369375 0 0.0162708948 0.2993507863 -1.1940209116 0 1.7333827572 1.0173845159 -0.0920753852 0 -1.737467527 1.2068098593 0.200978069 0 -2.2027316367 -0.1277416756 -1.8345162793 0 -0.8487399175 -0.2943759505 -2.0977192109 0 5.401951827 0.4520342025 0.7030712231 0 3.4093255751 -2.0790353209 -1.8807496761 0 -4.7514434574 -0.8161415197 0.5964538406 0 5.8414724459 1.753865387 0.5144020892 0 4.9069889489 2.7258430803 0.1701563171 0 5.1524364525 -2.3616420994 -0.584199488 0 3.8341709366 -3.5164650571 -0.2836775029 0 -2.0839946436 1.7700873039 1.0571191962 0 -2.9381319639 -0.5611242613 -2.4993982962 0 -0.4959769663 -0.8514401853 -2.9548754634 0 6.0905607212 -0.3285566909 1.0016903661 0 3.6417900627 -1.044997778 -2.1404665995 0 2.326806014 -2.2005482613 -1.838666968 0 3.7998826236 -2.7248362382 -2.6703192316 0 6.8834019285 2.0153436964 0.6452967992 0 5.2124331255 3.7565755257 0.0316424693 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H11F3N2O5S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5133,-1.524,.8546;-4.3534,.7594,-.3963;-6.0382,-.7853,.9411;-4.5161,-1.8936,-.1509;-3.9971,-.8627,1.6934;1.381,.3009,-1.2113;4.278,-1.9862,2.0331;2.0387,-1.5413,.9408;-4.6168,1.8683,.5254;-5.1153,.6268,-1.642;.751,1.4868,.5991;3.6063,2.4691,-.0094;4.0487,.175,.5172;3.1812,1.2089,.1484;-.3873,1.0357,-.0731;4.0679,-2.4885,-.5742;-2.6121,.6103,-.7079;.0163,.2994,-1.194;1.7334,1.0174,-.0921;-1.7375,1.2068,.201;-2.2027,-.1277,-1.8345;-.8487,-.2944,-2.0977;5.402,.452,.7031;3.4093,-2.079,-1.8807;-4.7514,-.8161,.5965;5.8415,1.7539,.5144;4.907,2.7258,.1702;5.1524,-2.3616,-.5842;3.8342,-3.5165,-.2837;-2.084,1.7701,1.0571;-2.9381,-.5611,-2.4994;-.496,-.8514,-2.9549;6.0906,-.3286,1.0017;3.6418,-1.045,-2.1405;2.3268,-2.2005,-1.8387;3.7999,-2.7248,-2.6703;6.8834,2.0153,.6453;5.2124,3.7566,.0316; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Oxazosulfyl CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 676 A 676 1088 703 107 107 2937.5305834519 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464212558 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.286321 0.000000 9.580363 2.648255 0.000000 8.100474 2.669271 2.176625 0.000000 7.585958 2.669224 2.176655 2.175656 0.000000 3.484837 5.810238 7.801156 6.380909 6.222207 0.000000 1.479034 9.377737 10.443106 9.061693 8.357954 4.914204 0.000000 1.477200 6.923865 8.112174 6.654365 6.120281 2.908165 2.530964 0.000000 8.815541 1.465799 3.038889 3.823532 3.034201 6.437980 9.810605 7.489547 0.000000 9.236338 1.466219 3.085205 2.989108 3.820151 6.518726 10.419586 7.908866 2.547060 0.000000 4.093893 5.251162 7.167434 6.303250 5.409413 2.254111 5.153435 3.308176 5.381826 6.338348 0.000000 4.086450 8.150472 10.223062 9.220940 8.474203 3.331302 4.946932 4.409420 8.262372 9.062298 3.080281 0.000000 1.813005 8.471866 10.141416 8.836366 8.197332 3.181217 2.649796 2.676826 8.829454 9.425772 3.550043 2.394926 0.000000 2.842122 7.567614 9.465834 8.304366 7.629310 2.431830 3.868360 3.081694 7.834876 8.507344 2.487201 1.339225 1.399198 0.000000 4.756762 3.988842 6.023055 5.062934 4.444656 2.227703 5.944170 3.681596 4.352026 4.998210 1.396782 4.243546 4.557176 3.579535 0.000000 1.810894 9.027710 10.360027 8.614957 8.534034 3.925024 2.663566 2.703715 9.778311 9.755820 5.308642 5.010964 2.878514 3.870368 5.702648 0.000000 6.672084 1.775259 4.050339 3.194497 3.139153 4.036649 7.856782 5.383074 2.668811 2.671793 3.713063 6.527772 6.786566 5.886736 2.352384 7.365007 0.000000 4.444098 4.465693 6.510916 5.141903 5.078858 1.364884 5.813825 3.469204 5.184946 5.161452 2.272667 4.358829 4.382291 3.556105 1.400559 4.957032 2.690989 0.000000 3.243833 6.099877 8.044553 6.894413 6.289780 1.374866 4.473597 2.776104 6.436651 7.032696 1.289655 2.371080 2.538047 1.480049 2.120870 4.239557 4.407768 2.162945 0.000000 5.954352 2.720331 4.797165 4.178156 3.408253 3.541250 7.052508 4.728483 2.972123 3.891337 2.535574 5.494853 5.885983 4.918899 1.388267 6.925219 1.395336 2.417665 3.488347 0.000000 6.469392 2.735159 4.779899 3.362179 4.025670 3.662721 7.772542 5.262112 3.921907 3.014840 4.153723 6.619628 6.686031 5.891079 2.784222 6.817811 1.407657 2.348747 4.454258 2.478051 0.000000 5.408771 4.035873 6.033748 4.449361 4.960617 2.472236 6.797768 4.373139 5.075088 4.388565 3.606155 5.643158 5.571653 4.852317 2.465987 5.595427 2.420633 1.384711 3.522880 2.885724 1.389365 0.000000 2.737636 9.821949 11.509339 10.227338 9.542117 4.455943 2.996217 3.916817 10.119940 10.776910 4.765840 2.792892 1.393734 2.410920 5.870161 3.472469 8.138881 5.712078 3.796087 7.196742 8.037829 6.890044 0.000000 2.792998 8.397671 9.944465 8.114096 8.313207 3.197803 4.010203 3.182581 9.262298 8.946912 5.092301 4.921992 3.352550 3.870433 5.232941 1.519387 6.698201 4.200135 3.949172 6.451345 5.941790 4.622035 4.129528 0.000000 8.298966 1.904265 1.332476 1.332251 1.332058 6.490233 9.217583 6.837403 2.688740 2.687963 5.964880 9.000638 8.856174 8.199252 4.787807 9.052512 2.883207 5.213561 6.774132 3.651409 3.588794 4.770944 10.232843 8.621461 0.000000 4.034897 10.283702 12.155505 11.001151 10.248635 4.998475 4.328865 5.049859 10.458927 11.223656 5.098222 2.404532 2.388878 2.740114 6.297526 4.725312 8.617721 6.242379 4.217419 7.605119 8.588777 7.468428 1.386917 5.132564 10.900529 0.000000 4.524562 9.483844 11.520416 10.499350 9.720144 4.496812 5.105843 5.198986 9.568941 10.398821 4.357972 1.337887 2.713641 2.297824 5.562872 5.333655 7.860253 5.627430 3.613775 6.815953 7.918951 6.884286 2.387298 5.434710 10.296247 1.391584 0.000000 2.336381 10.006891 11.403584 9.689519 9.547186 4.658923 2.784972 3.562868 10.703366 10.745952 5.965188 5.104562 2.977537 4.143876 6.518590 1.091988 8.314816 5.816611 4.832177 7.798790 7.787946 6.525216 3.104207 2.190741 10.093035 4.314985 5.148961 0.000000 2.317042 9.237565 10.316149 8.507516 8.501793 4.631444 2.811823 2.936735 10.053334 9.955107 5.942880 5.996129 3.783424 4.789839 6.211879 1.093458 7.665830 5.474079 5.000581 7.320340 7.094557 5.966763 4.379566 2.190282 9.043183 5.695838 6.350064 1.778132 0.000000 6.497762 2.878234 4.709503 4.560367 3.316094 4.394422 7.452326 5.289151 2.589894 4.216747 2.885654 5.831419 6.359737 5.372375 2.166890 7.657854 2.177024 3.412010 4.057041 1.081823 3.460839 3.967476 7.609337 7.322799 3.743805 7.944044 7.111542 8.493000 8.047985 0.000000 7.334607 2.858321 4.636582 3.127409 4.334944 4.588840 8.639861 6.128952 4.227255 2.624161 5.234878 7.629676 7.645782 6.898516 3.865669 7.517033 2.165148 3.342592 5.487253 3.443722 1.081990 2.144309 8.991068 6.555684 3.596864 9.566798 8.914965 8.506888 7.714113 4.337386 0.000000 5.571176 4.901148 6.774912 5.010924 5.819313 2.809091 6.997053 4.698550 6.040768 5.024608 4.433150 6.044046 5.810611 5.234185 3.446409 5.401548 3.415188 2.165023 4.081443 3.967002 2.166092 1.081425 7.061528 4.232272 5.542759 7.680284 7.194082 6.309151 5.743504 5.048793 2.501172 0.000000 2.844842 10.593162 12.137512 10.783250 10.125477 5.241479 2.664028 4.229918 10.940796 11.553025 5.654099 3.875607 2.158090 3.399512 6.706661 3.352620 8.918576 6.489408 4.689657 8.017264 8.767160 7.600092 1.082902 4.308324 10.860525 2.153132 3.379593 2.743822 4.111718 8.439830 9.686537 7.701318 0.000000 3.035804 8.379841 10.161981 8.439731 8.548957 2.790270 4.325458 3.508602 9.154178 8.929134 4.719321 4.109919 2.952473 3.245195 4.983678 2.172242 6.625979 3.980882 3.477261 6.284060 5.923968 4.553034 3.664012 1.091204 8.831165 4.440784 4.599886 2.537237 3.097229 7.136797 6.607446 4.221592 4.047581 0.000000 3.019754 7.447647 8.927676 7.054617 7.365957 2.746826 4.340964 2.871046 8.387992 7.963482 4.692793 5.175776 3.762750 4.037686 4.577879 2.171004 5.794176 3.464626 3.709154 5.682302 4.981291 3.712774 4.790944 1.090131 7.612359 5.790268 5.912871 3.095776 2.534123 6.603536 5.553724 3.321764 5.073247 1.776390 0.000000 3.734843 9.153568 10.657958 8.728880 9.127035 4.139357 4.785050 4.188389 10.106957 9.579709 6.141878 5.839064 4.316379 4.878786 6.198373 2.126377 7.489188 5.063683 4.992192 7.373224 6.593546 5.276808 4.902948 1.092252 9.350941 5.862534 6.245310 2.512610 2.514739 8.289641 7.078962 4.695210 4.947021 1.768501 1.771010 0.000000 4.891656 11.354686 13.224946 12.077323 11.303434 6.054950 4.972580 6.017333 11.501790 12.293405 6.155357 3.372502 3.382102 3.821502 7.371517 5.449693 9.693831 7.313358 5.297390 8.670094 9.659198 8.523201 2.154523 5.934143 11.974528 1.082184 2.153317 4.864762 6.384490 8.980198 10.629667 8.696834 2.499897 5.256826 6.686284 6.555205 0.000000 5.607885 10.033550 12.166879 11.251735 10.436242 5.307211 6.152931 6.242321 10.021165 10.920527 5.037741 2.058894 3.797058 3.260398 6.226675 6.377964 8.465793 6.360405 4.429703 7.404802 8.576429 7.594880 3.377385 6.400218 10.977595 2.153972 1.083924 6.149427 7.409194 7.631225 9.564539 7.920798 4.289569 5.499098 6.878388 7.162723 2.490100 0.000000 C15H11F3N2O5S2 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 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4594,1.5502,-.6005;-4.4731,-.7327,.1252;-6.0869,.9463,-1.1356;-4.6007,1.9335,.1111;-4.016,1.0636,-1.7954;1.2271,-.4229,1.2072;4.2762,2.1052,-1.7015;1.9898,1.5943,-.7439;-4.7088,-1.7519,-.9015;-5.2842,-.7013,1.3463;.6608,-1.4352,-.7256;3.4794,-2.5046,-.0931;3.9646,-.1788,-.3948;3.073,-1.23,-.1548;-.4998,-1.0307,-.062;3.9639,2.3769,.9297;-2.7448,-.6345,.5185;-.1358,-.4021,1.1354;1.6184,-1.0418,.0436;-1.8391,-1.1593,-.4042;-2.3751,-.0047,1.7219;-1.0316,.1203,2.053;5.3217,-.4558,-.5502;3.2483,1.8617,2.167;-4.8152,.9297,-.7382;5.7408,-1.7748,-.4609;4.7839,-2.7613,-.2425;5.0458,2.2356,.9718;3.7519,3.4295,.7229;-2.1554,-1.6399,-1.3203;-3.1331,.3775,2.3928;-.7091,.5945,2.9699;6.0293,.3392,-.7502;3.4602,.8058,2.3426;2.1696,2.0005,2.0926;3.6121,2.4298,3.0261;6.7848,-2.0372,-.5727;5.0738,-3.8041,-.1843; 0.3850165 0.0767676 0.0722577 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= 676 RedAO= T EigKep= 1.52D-06 NBF= 676 NBsUse= 672 1.00D-06 EigRej= 9.21D-07 NBFU= 672 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= 688 688 688 688 688 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2160.11444528425 -2160.11444528467 -0.000000000419 -2160.11444528 2 2.154142204713e+03 -1.096488000486e+04 3.713132327623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548745826 LenY= 7548250914 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 4.6248 268.08 0.2615 0.000 106 108 0.12742 106 110 0.10938 106 111 -0.11696 107 108 0.65982 -2159.94448665 2 Singlet-A 4.7542 260.79 0.0024 0.000 105 108 0.59719 105 110 0.22956 105 111 0.13946 106 108 0.13974 107 110 -0.15655 3 Singlet-A 4.8431 256.00 0.0295 0.000 105 108 0.17281 106 108 -0.23829 106 111 0.13466 107 108 0.16696 107 110 0.58146 4 Singlet-A 4.8722 254.47 0.0271 0.000 105 109 -0.43973 107 109 0.52410 5 Singlet-A 4.9193 252.04 0.0252 0.000 104 109 -0.10654 105 109 0.50612 107 109 0.44704 6 Singlet-A 5.1749 239.59 0.1321 0.000 106 108 0.58523 106 110 -0.10541 106 111 0.12806 107 110 0.21892 107 111 0.24787 7 Singlet-A 5.3750 230.67 0.0085 0.000 102 108 0.18468 103 108 0.16522 104 109 -0.32313 106 108 0.10227 106 109 0.37828 106 110 0.27633 107 109 -0.10152 107 111 -0.23223 8 Singlet-A 5.4101 229.17 0.0650 0.000 102 108 0.10914 104 108 0.20914 104 109 -0.24585 106 108 -0.17310 106 109 0.18184 106 110 -0.30577 107 110 -0.13391 107 111 0.40351 9 Singlet-A 5.4898 225.84 0.0643 0.000 102 108 -0.10934 103 108 -0.11253 104 108 -0.18396 104 109 0.31821 106 109 0.51907 106 110 -0.18035 10 Singlet-A 5.5067 225.15 0.1846 0.000 102 108 -0.14613 104 108 0.49025 104 109 0.17798 105 108 0.11087 105 110 -0.10532 106 109 0.16770 106 110 0.30457 PT17874.700S 2024-08-23T11:15:59.000 -89.09123 -89.06933 -24.75561 -24.75546 -24.75540 -19.22353 -19.16022 -19.16005 -19.13862 -19.13698 -14.34652 -14.34321 -10.47397 -10.30312 -10.26642 -10.26596 -10.24191 -10.24131 -10.23643 -10.23366 -10.22230 -10.22066 -10.21784 -10.21652 -10.20899 -10.20490 -10.17185 -8.15587 -8.13410 -6.11845 -6.11778 -6.11663 -6.09697 -6.09598 -6.09449 -1.36553 -1.27747 -1.27737 -1.16208 -1.15259 -1.12885 -1.05072 -1.02487 -0.98585 -0.96023 -0.90059 -0.85122 -0.83060 -0.81278 -0.80428 -0.78337 -0.76976 -0.72521 -0.70793 -0.68541 -0.66800 -0.65921 -0.64781 -0.64101 -0.64063 -0.62593 -0.61269 -0.60774 -0.56571 -0.54996 -0.54523 -0.53277 -0.52879 -0.51579 -0.51349 -0.51064 -0.50712 -0.49877 -0.49419 -0.48993 -0.48175 -0.47944 -0.47894 -0.47574 -0.46799 -0.46210 -0.46091 -0.45526 -0.43709 -0.43296 -0.42878 -0.41976 -0.41090 -0.39798 -0.39774 -0.38707 -0.37788 -0.37254 -0.37051 -0.36409 -0.36136 -0.35216 -0.34809 -0.33582 -0.33081 -0.32823 -0.32067 -0.31799 -0.30195 -0.29361 -0.28702 -0.27009 -0.07750 -0.06850 -0.06581 -0.04813 -0.00359 -0.00143 0.00105 0.01150 0.01565 0.01878 0.02036 0.02379 0.03024 0.03220 0.03447 0.03854 0.04050 0.04431 0.04727 0.05186 0.05327 0.05599 0.05765 0.06385 0.06520 0.06705 0.06868 0.07267 0.07580 0.07751 0.08050 0.08371 0.08783 0.08956 0.09154 0.09721 0.10411 0.10549 0.10847 0.11365 0.11723 0.12034 0.12181 0.12285 0.12663 0.13204 0.13433 0.13641 0.14157 0.14372 0.14640 0.14804 0.15167 0.15481 0.15796 0.15962 0.16159 0.16480 0.16833 0.17224 0.17596 0.17900 0.18081 0.18329 0.18520 0.18850 0.19336 0.19415 0.19771 0.20064 0.20179 0.20398 0.20659 0.21042 0.21238 0.21428 0.21654 0.21734 0.21954 0.22291 0.22706 0.22740 0.23437 0.23656 0.23919 0.24171 0.24473 0.24586 0.25052 0.25380 0.25861 0.26144 0.26438 0.26861 0.26934 0.27797 0.27900 0.28119 0.28345 0.28719 0.28908 0.29136 0.29358 0.29646 0.29928 0.30179 0.30556 0.30864 0.30934 0.31408 0.31591 0.31935 0.32508 0.32694 0.33225 0.33778 0.33960 0.34162 0.34508 0.34906 0.34969 0.35061 0.35460 0.35621 0.36268 0.36366 0.36468 0.37282 0.37480 0.37840 0.38281 0.38498 0.39228 0.39698 0.40355 0.40727 0.41000 0.41122 0.41447 0.41661 0.42014 0.43128 0.43433 0.44027 0.44118 0.44621 0.45592 0.45757 0.46433 0.47008 0.47645 0.48854 0.49155 0.49983 0.50607 0.51011 0.52101 0.52594 0.52706 0.53874 0.54385 0.54525 0.55326 0.56647 0.56708 0.56925 0.58046 0.58605 0.59347 0.59873 0.60837 0.61674 0.62346 0.62982 0.63821 0.64409 0.64934 0.65823 0.66356 0.67052 0.67303 0.67808 0.68240 0.68528 0.69356 0.69867 0.70447 0.71027 0.71359 0.71742 0.72989 0.73583 0.73894 0.74146 0.75194 0.75244 0.76070 0.76479 0.77035 0.77952 0.78930 0.79189 0.79743 0.80857 0.81099 0.81424 0.82654 0.83647 0.84161 0.84755 0.85512 0.85885 0.87154 0.87949 0.88193 0.88605 0.89233 0.89741 0.91229 0.91294 0.92189 0.93241 0.93452 0.95140 0.95385 0.96234 0.96640 0.97144 0.98240 0.98821 0.99325 0.99703 1.00579 1.01448 1.01750 1.02438 1.03021 1.03776 1.04323 1.05024 1.05632 1.06375 1.07862 1.07966 1.08670 1.09568 1.10196 1.10780 1.11128 1.12981 1.13811 1.14085 1.14751 1.15478 1.16243 1.16695 1.17760 1.17879 1.18694 1.19125 1.20026 1.20844 1.21364 1.22652 1.23566 1.24618 1.25487 1.25974 1.26954 1.27235 1.28213 1.28445 1.30181 1.31975 1.33953 1.34769 1.36943 1.38313 1.39000 1.39972 1.40306 1.40977 1.41257 1.41749 1.43274 1.44337 1.44961 1.45875 1.46748 1.47186 1.48078 1.49661 1.49862 1.50976 1.51851 1.52120 1.53807 1.54558 1.54982 1.55349 1.57448 1.57991 1.58805 1.59595 1.60285 1.60780 1.61900 1.62933 1.63275 1.64142 1.64768 1.65107 1.66969 1.67267 1.67834 1.68380 1.69593 1.69994 1.70698 1.72501 1.72939 1.73676 1.74725 1.75391 1.76737 1.77420 1.79158 1.79490 1.80458 1.81416 1.82871 1.83637 1.85256 1.86515 1.87766 1.88129 1.88992 1.89339 1.89947 1.90927 1.91156 1.92312 1.93454 1.93689 1.94229 1.95460 1.95657 1.96823 1.97421 1.99562 2.00049 2.00811 2.01550 2.02094 2.02600 2.03467 2.05697 2.07880 2.08504 2.09621 2.10817 2.11593 2.14341 2.14997 2.15626 2.16726 2.17988 2.19383 2.20866 2.21330 2.24415 2.25993 2.28572 2.31980 2.33150 2.35926 2.37380 2.39294 2.40270 2.41444 2.43196 2.46004 2.47727 2.48135 2.52767 2.54137 2.55731 2.56169 2.56922 2.60093 2.61988 2.63680 2.63998 2.65107 2.67374 2.67984 2.68331 2.69085 2.69623 2.71674 2.72059 2.72747 2.73123 2.73931 2.74557 2.75003 2.76593 2.77652 2.78040 2.78508 2.78783 2.79402 2.80661 2.81140 2.81539 2.81760 2.82751 2.83493 2.84215 2.85412 2.85747 2.86378 2.86982 2.88181 2.88230 2.89506 2.90687 2.91150 2.91869 2.92214 2.93440 2.93841 2.95500 2.97011 2.98476 2.98905 2.99682 3.00895 3.01128 3.02090 3.03648 3.05561 3.06711 3.07654 3.08672 3.10592 3.15511 3.17092 3.17915 3.19764 3.22592 3.23917 3.25230 3.29134 3.31899 3.33743 3.39825 3.42107 3.43667 3.46037 3.48501 3.49495 3.50808 3.52568 3.55417 3.58733 3.61347 3.61866 3.67153 3.67944 3.70834 3.71407 3.72558 3.73068 3.73672 3.73913 3.75393 3.76633 3.78328 3.82176 3.82958 3.85221 3.85529 3.87988 3.90895 3.92860 3.98163 4.01208 4.03247 4.07254 4.07823 4.16748 4.16894 4.17141 4.18470 4.20068 4.21774 4.33981 4.43138 4.45081 4.53793 4.80765 4.89472 4.90121 5.01433 5.02846 5.03423 5.04208 5.05046 5.07108 5.07614 5.08197 5.10424 5.13214 5.14644 5.16787 5.21114 5.27684 5.31674 5.52262 5.83903 6.26112 6.29333 6.32775 6.32989 6.34477 6.36726 6.38180 6.73252 6.73643 8.14134 8.19580 17.36621 17.37441 17.40278 17.43456 17.53754 17.54788 23.44769 23.58706 23.64801 23.84793 23.86354 23.89305 23.91184 23.94287 23.98373 23.99069 24.01720 24.03443 24.08127 24.12202 24.15851 35.63775 35.65947 49.84552 49.88181 49.88775 49.91164 49.94707 66.71425 66.71785 66.76855 189.25878 189.32437 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.561921 0.843054 -0.069844 -0.038776 -0.034707 0.091520 -0.246555 -0.244848 -0.206654 -0.187779 0.140108 0.007641 0.519863 -0.615570 -0.303127 -0.512209 -0.033897 0.940570 -0.788910 -0.574818 -0.172603 -0.613455 -0.000447 -0.513367 0.086586 -0.264379 -0.076600 0.274746 0.276018 0.202487 0.209912 0.190842 0.217531 0.182412 0.184596 0.188006 0.193560 0.187172 -0.00000 13.8221 1.8835 8.1156 16.1389 -151.0793 -171.9179 -170.5226 -23.9082 19.3406 14.2444 13.4273 -7.4113 -6.0160 -23.9082 19.3406 14.2444 541.3137 50.9545 24.2002 31.0556 2.3503 34.6760 -41.8000 19.8101 29.6234 57.8410 -13427.9934 -2174.8308 -1218.5786 -992.0972 398.2210 -175.7076 38.0537 156.7263 44.5293 -2598.6432 -2794.5422 -614.3679 236.9427 126.1569 -74.0021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Oxazosulfyl CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2160.1144453 RMSD=5.265e-10 PG=C01 [X(C15H11F3N2O5S2)] 0 3.5132540254 -1.5239519768 0.8545604658 0 -4.3534395852 0.7593939537 -0.3962732028 0 -6.038201819 -0.7853397033 0.9411225915 0 -4.5160690062 -1.8935975708 -0.1509277771 0 -3.9971320414 -0.8627004551 1.6933702928 0 1.3810448957 0.3008554839 -1.21131659 0 4.2779945704 -1.9861938969 2.0331388959 0 2.0386737217 -1.5412844159 0.9407676893 0 -4.6168233099 1.868287291 0.5254384191 0 -5.1152662399 0.6268055021 -1.6420011387 0 0.7509566236 1.4867643444 0.5991052617 0 3.6063068373 2.4690500787 -0.0093536292 0 4.0487375595 0.1749956389 0.5171840659 0 3.1811495131 1.2089387005 0.1483921221 0 -0.3873236049 1.0356861151 -0.0730900578 0 4.0678925033 -2.488537553 -0.5741764213 0 -2.6121226915 0.610307165 -0.7079369375 0 0.0162708948 0.2993507863 -1.1940209116 0 1.7333827572 1.0173845159 -0.0920753852 0 -1.737467527 1.2068098593 0.200978069 0 -2.2027316367 -0.1277416756 -1.8345162793 0 -0.8487399175 -0.2943759505 -2.0977192109 0 5.401951827 0.4520342025 0.7030712231 0 3.4093255751 -2.0790353209 -1.8807496761 0 -4.7514434574 -0.8161415197 0.5964538406 0 5.8414724459 1.753865387 0.5144020892 0 4.9069889489 2.7258430803 0.1701563171 0 5.1524364525 -2.3616420994 -0.584199488 0 3.8341709366 -3.5164650571 -0.2836775029 0 -2.0839946436 1.7700873039 1.0571191962 0 -2.9381319639 -0.5611242613 -2.4993982962 0 -0.4959769663 -0.8514401853 -2.9548754634 0 6.0905607212 -0.3285566909 1.0016903661 0 3.6417900627 -1.044997778 -2.1404665995 0 2.326806014 -2.2005482613 -1.838666968 0 3.7998826236 -2.7248362382 -2.6703192316 0 6.8834019285 2.0153436964 0.6452967992 0 5.2124331255 3.7565755257 0.0316424693 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H11F3N2O5S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5133,-1.524,.8546;-4.3534,.7594,-.3963;-6.0382,-.7853,.9411;-4.5161,-1.8936,-.1509;-3.9971,-.8627,1.6934;1.381,.3009,-1.2113;4.278,-1.9862,2.0331;2.0387,-1.5413,.9408;-4.6168,1.8683,.5254;-5.1153,.6268,-1.642;.751,1.4868,.5991;3.6063,2.4691,-.0094;4.0487,.175,.5172;3.1812,1.2089,.1484;-.3873,1.0357,-.0731;4.0679,-2.4885,-.5742;-2.6121,.6103,-.7079;.0163,.2994,-1.194;1.7334,1.0174,-.0921;-1.7375,1.2068,.201;-2.2027,-.1277,-1.8345;-.8487,-.2944,-2.0977;5.402,.452,.7031;3.4093,-2.079,-1.8807;-4.7514,-.8161,.5965;5.8415,1.7539,.5144;4.907,2.7258,.1702;5.1524,-2.3616,-.5842;3.8342,-3.5165,-.2837;-2.084,1.7701,1.0571;-2.9381,-.5611,-2.4994;-.496,-.8514,-2.9549;6.0906,-.3286,1.0017;3.6418,-1.045,-2.1405;2.3268,-2.2005,-1.8387;3.7999,-2.7248,-2.6703;6.8834,2.0153,.6453;5.2124,3.7566,.0316; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Oxazosulfyl CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1330 A 1168 A 1168 1715 1330 107 107 2937.5305834519 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464212558 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.286321 0.000000 9.580363 2.648255 0.000000 8.100474 2.669271 2.176625 0.000000 7.585958 2.669224 2.176655 2.175656 0.000000 3.484837 5.810238 7.801156 6.380909 6.222207 0.000000 1.479034 9.377737 10.443106 9.061693 8.357954 4.914204 0.000000 1.477200 6.923865 8.112174 6.654365 6.120281 2.908165 2.530964 0.000000 8.815541 1.465799 3.038889 3.823532 3.034201 6.437980 9.810605 7.489547 0.000000 9.236338 1.466219 3.085205 2.989108 3.820151 6.518726 10.419586 7.908866 2.547060 0.000000 4.093893 5.251162 7.167434 6.303250 5.409413 2.254111 5.153435 3.308176 5.381826 6.338348 0.000000 4.086450 8.150472 10.223062 9.220940 8.474203 3.331302 4.946932 4.409420 8.262372 9.062298 3.080281 0.000000 1.813005 8.471866 10.141416 8.836366 8.197332 3.181217 2.649796 2.676826 8.829454 9.425772 3.550043 2.394926 0.000000 2.842122 7.567614 9.465834 8.304366 7.629310 2.431830 3.868360 3.081694 7.834876 8.507344 2.487201 1.339225 1.399198 0.000000 4.756762 3.988842 6.023055 5.062934 4.444656 2.227703 5.944170 3.681596 4.352026 4.998210 1.396782 4.243546 4.557176 3.579535 0.000000 1.810894 9.027710 10.360027 8.614957 8.534034 3.925024 2.663566 2.703715 9.778311 9.755820 5.308642 5.010964 2.878514 3.870368 5.702648 0.000000 6.672084 1.775259 4.050339 3.194497 3.139153 4.036649 7.856782 5.383074 2.668811 2.671793 3.713063 6.527772 6.786566 5.886736 2.352384 7.365007 0.000000 4.444098 4.465693 6.510916 5.141903 5.078858 1.364884 5.813825 3.469204 5.184946 5.161452 2.272667 4.358829 4.382291 3.556105 1.400559 4.957032 2.690989 0.000000 3.243833 6.099877 8.044553 6.894413 6.289780 1.374866 4.473597 2.776104 6.436651 7.032696 1.289655 2.371080 2.538047 1.480049 2.120870 4.239557 4.407768 2.162945 0.000000 5.954352 2.720331 4.797165 4.178156 3.408253 3.541250 7.052508 4.728483 2.972123 3.891337 2.535574 5.494853 5.885983 4.918899 1.388267 6.925219 1.395336 2.417665 3.488347 0.000000 6.469392 2.735159 4.779899 3.362179 4.025670 3.662721 7.772542 5.262112 3.921907 3.014840 4.153723 6.619628 6.686031 5.891079 2.784222 6.817811 1.407657 2.348747 4.454258 2.478051 0.000000 5.408771 4.035873 6.033748 4.449361 4.960617 2.472236 6.797768 4.373139 5.075088 4.388565 3.606155 5.643158 5.571653 4.852317 2.465987 5.595427 2.420633 1.384711 3.522880 2.885724 1.389365 0.000000 2.737636 9.821949 11.509339 10.227338 9.542117 4.455943 2.996217 3.916817 10.119940 10.776910 4.765840 2.792892 1.393734 2.410920 5.870161 3.472469 8.138881 5.712078 3.796087 7.196742 8.037829 6.890044 0.000000 2.792998 8.397671 9.944465 8.114096 8.313207 3.197803 4.010203 3.182581 9.262298 8.946912 5.092301 4.921992 3.352550 3.870433 5.232941 1.519387 6.698201 4.200135 3.949172 6.451345 5.941790 4.622035 4.129528 0.000000 8.298966 1.904265 1.332476 1.332251 1.332058 6.490233 9.217583 6.837403 2.688740 2.687963 5.964880 9.000638 8.856174 8.199252 4.787807 9.052512 2.883207 5.213561 6.774132 3.651409 3.588794 4.770944 10.232843 8.621461 0.000000 4.034897 10.283702 12.155505 11.001151 10.248635 4.998475 4.328865 5.049859 10.458927 11.223656 5.098222 2.404532 2.388878 2.740114 6.297526 4.725312 8.617721 6.242379 4.217419 7.605119 8.588777 7.468428 1.386917 5.132564 10.900529 0.000000 4.524562 9.483844 11.520416 10.499350 9.720144 4.496812 5.105843 5.198986 9.568941 10.398821 4.357972 1.337887 2.713641 2.297824 5.562872 5.333655 7.860253 5.627430 3.613775 6.815953 7.918951 6.884286 2.387298 5.434710 10.296247 1.391584 0.000000 2.336381 10.006891 11.403584 9.689519 9.547186 4.658923 2.784972 3.562868 10.703366 10.745952 5.965188 5.104562 2.977537 4.143876 6.518590 1.091988 8.314816 5.816611 4.832177 7.798790 7.787946 6.525216 3.104207 2.190741 10.093035 4.314985 5.148961 0.000000 2.317042 9.237565 10.316149 8.507516 8.501793 4.631444 2.811823 2.936735 10.053334 9.955107 5.942880 5.996129 3.783424 4.789839 6.211879 1.093458 7.665830 5.474079 5.000581 7.320340 7.094557 5.966763 4.379566 2.190282 9.043183 5.695838 6.350064 1.778132 0.000000 6.497762 2.878234 4.709503 4.560367 3.316094 4.394422 7.452326 5.289151 2.589894 4.216747 2.885654 5.831419 6.359737 5.372375 2.166890 7.657854 2.177024 3.412010 4.057041 1.081823 3.460839 3.967476 7.609337 7.322799 3.743805 7.944044 7.111542 8.493000 8.047985 0.000000 7.334607 2.858321 4.636582 3.127409 4.334944 4.588840 8.639861 6.128952 4.227255 2.624161 5.234878 7.629676 7.645782 6.898516 3.865669 7.517033 2.165148 3.342592 5.487253 3.443722 1.081990 2.144309 8.991068 6.555684 3.596864 9.566798 8.914965 8.506888 7.714113 4.337386 0.000000 5.571176 4.901148 6.774912 5.010924 5.819313 2.809091 6.997053 4.698550 6.040768 5.024608 4.433150 6.044046 5.810611 5.234185 3.446409 5.401548 3.415188 2.165023 4.081443 3.967002 2.166092 1.081425 7.061528 4.232272 5.542759 7.680284 7.194082 6.309151 5.743504 5.048793 2.501172 0.000000 2.844842 10.593162 12.137512 10.783250 10.125477 5.241479 2.664028 4.229918 10.940796 11.553025 5.654099 3.875607 2.158090 3.399512 6.706661 3.352620 8.918576 6.489408 4.689657 8.017264 8.767160 7.600092 1.082902 4.308324 10.860525 2.153132 3.379593 2.743822 4.111718 8.439830 9.686537 7.701318 0.000000 3.035804 8.379841 10.161981 8.439731 8.548957 2.790270 4.325458 3.508602 9.154178 8.929134 4.719321 4.109919 2.952473 3.245195 4.983678 2.172242 6.625979 3.980882 3.477261 6.284060 5.923968 4.553034 3.664012 1.091204 8.831165 4.440784 4.599886 2.537237 3.097229 7.136797 6.607446 4.221592 4.047581 0.000000 3.019754 7.447647 8.927676 7.054617 7.365957 2.746826 4.340964 2.871046 8.387992 7.963482 4.692793 5.175776 3.762750 4.037686 4.577879 2.171004 5.794176 3.464626 3.709154 5.682302 4.981291 3.712774 4.790944 1.090131 7.612359 5.790268 5.912871 3.095776 2.534123 6.603536 5.553724 3.321764 5.073247 1.776390 0.000000 3.734843 9.153568 10.657958 8.728880 9.127035 4.139357 4.785050 4.188389 10.106957 9.579709 6.141878 5.839064 4.316379 4.878786 6.198373 2.126377 7.489188 5.063683 4.992192 7.373224 6.593546 5.276808 4.902948 1.092252 9.350941 5.862534 6.245310 2.512610 2.514739 8.289641 7.078962 4.695210 4.947021 1.768501 1.771010 0.000000 4.891656 11.354686 13.224946 12.077323 11.303434 6.054950 4.972580 6.017333 11.501790 12.293405 6.155357 3.372502 3.382102 3.821502 7.371517 5.449693 9.693831 7.313358 5.297390 8.670094 9.659198 8.523201 2.154523 5.934143 11.974528 1.082184 2.153317 4.864762 6.384490 8.980198 10.629667 8.696834 2.499897 5.256826 6.686284 6.555205 0.000000 5.607885 10.033550 12.166879 11.251735 10.436242 5.307211 6.152931 6.242321 10.021165 10.920527 5.037741 2.058894 3.797058 3.260398 6.226675 6.377964 8.465793 6.360405 4.429703 7.404802 8.576429 7.594880 3.377385 6.400218 10.977595 2.153972 1.083924 6.149427 7.409194 7.631225 9.564539 7.920798 4.289569 5.499098 6.878388 7.162723 2.490100 0.000000 C15H11F3N2O5S2 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 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4594,1.5502,-.6005;-4.4731,-.7327,.1252;-6.0869,.9463,-1.1356;-4.6007,1.9335,.1111;-4.016,1.0636,-1.7954;1.2271,-.4229,1.2072;4.2762,2.1052,-1.7015;1.9898,1.5943,-.7439;-4.7088,-1.7519,-.9015;-5.2842,-.7013,1.3463;.6608,-1.4352,-.7256;3.4794,-2.5046,-.0931;3.9646,-.1788,-.3948;3.073,-1.23,-.1548;-.4998,-1.0307,-.062;3.9639,2.3769,.9297;-2.7448,-.6345,.5185;-.1358,-.4021,1.1354;1.6184,-1.0418,.0436;-1.8391,-1.1593,-.4042;-2.3751,-.0047,1.7219;-1.0316,.1203,2.053;5.3217,-.4558,-.5502;3.2483,1.8617,2.167;-4.8152,.9297,-.7382;5.7408,-1.7748,-.4609;4.7839,-2.7613,-.2425;5.0458,2.2356,.9718;3.7519,3.4295,.7229;-2.1554,-1.6399,-1.3203;-3.1331,.3775,2.3928;-.7091,.5945,2.9699;6.0293,.3392,-.7502;3.4602,.8058,2.3426;2.1696,2.0005,2.0926;3.6121,2.4298,3.0261;6.7848,-2.0372,-.5727;5.0738,-3.8041,-.1843; 0.3850165 0.0767676 0.0722577 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= 1168 RedAO= T EigKep= 1.03D-06 NBF= 1168 NBsUse= 1163 1.00D-06 EigRej= 8.94D-07 NBFU= 1163 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= 1272 1272 1272 1272 1272 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2160.11769916579 -2160.20819701630 -0.090497850513 -2160.29220027731 -0.084003261007 -2160.30120428770 -0.009004010395 -2160.30159123729 -0.000386949591 -2160.30161236830 -0.000021131008 -2160.30161542522 -0.000003056923 -2160.30161573269 -0.000000307467 -2160.30161576245 -0.000000029763 -2160.30161576449 -0.000000002038 -2160.30161576466 -0.000000000166 -2160.30161576461 0.000000000050 -2160.30161576500 -0.000000000389 -2160.30161576 13 2.153380384060e+03 -1.096574145802e+04 3.714568430956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546187082 LenY= 7544416852 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. PT18551.600S 2024-08-23T11:56:55.000 -89.07091 -89.05145 -24.75126 -24.75101 -24.75093 -19.22176 -19.15720 -19.15704 -19.13688 -19.13540 -14.34429 -14.34036 -10.46627 -10.29997 -10.26332 -10.26263 -10.23761 -10.23634 -10.23308 -10.23116 -10.21933 -10.21729 -10.21339 -10.21338 -10.20612 -10.20222 -10.16963 -8.12974 -8.11039 -6.09270 -6.09191 -6.09146 -6.07317 -6.07292 -6.07186 -1.35708 -1.27041 -1.27032 -1.15684 -1.13693 -1.11478 -1.03877 -1.01462 -0.98185 -0.95582 -0.89604 -0.84636 -0.82586 -0.80758 -0.79955 -0.77905 -0.76380 -0.71957 -0.70226 -0.68078 -0.66399 -0.65329 -0.64400 -0.63527 -0.63503 -0.62237 -0.60789 -0.60156 -0.56179 -0.54310 -0.54172 -0.52906 -0.52386 -0.51134 -0.50936 -0.50539 -0.50247 -0.49443 -0.48957 -0.48224 -0.47754 -0.47585 -0.47531 -0.47276 -0.46481 -0.45830 -0.45747 -0.45234 -0.43466 -0.43030 -0.42622 -0.41747 -0.40808 -0.39601 -0.39535 -0.38485 -0.37587 -0.37123 -0.36888 -0.36256 -0.36036 -0.35088 -0.34737 -0.33333 -0.33025 -0.32626 -0.31933 -0.31668 -0.30024 -0.29222 -0.28528 -0.26818 -0.07667 -0.06786 -0.06513 -0.04668 -0.00275 -0.00146 0.00406 0.01340 0.01550 0.01853 0.02066 0.02409 0.03072 0.03245 0.03431 0.03734 0.04126 0.04424 0.04858 0.05184 0.05401 0.05519 0.05723 0.06291 0.06515 0.06703 0.07001 0.07176 0.07440 0.07627 0.07972 0.08264 0.08610 0.08769 0.09022 0.09648 0.10339 0.10389 0.10772 0.11158 0.11626 0.11897 0.12009 0.12105 0.12519 0.12990 0.13202 0.13439 0.14058 0.14212 0.14546 0.14655 0.14929 0.15357 0.15608 0.15781 0.16063 0.16458 0.16556 0.16975 0.17390 0.17692 0.17801 0.18021 0.18403 0.18638 0.18809 0.18860 0.19271 0.19662 0.19805 0.19894 0.20107 0.20550 0.20726 0.20870 0.20960 0.21152 0.21438 0.21909 0.22172 0.22211 0.22821 0.23019 0.23228 0.23620 0.23671 0.24220 0.24375 0.24494 0.25160 0.25425 0.25787 0.26075 0.26166 0.26589 0.26975 0.27183 0.27472 0.27734 0.28072 0.28289 0.28616 0.28769 0.29183 0.29274 0.29535 0.29634 0.29976 0.30194 0.30437 0.30505 0.31023 0.31617 0.31860 0.32139 0.32400 0.32511 0.32812 0.33056 0.33381 0.33789 0.33955 0.34180 0.34449 0.34759 0.34870 0.35528 0.35610 0.35915 0.36308 0.36608 0.36659 0.37518 0.37844 0.37903 0.38133 0.38513 0.39082 0.39295 0.39510 0.39687 0.39869 0.40450 0.40610 0.40850 0.41299 0.41348 0.41811 0.41995 0.42344 0.42977 0.43204 0.43565 0.43865 0.44975 0.45193 0.45356 0.45598 0.45881 0.46118 0.46485 0.46767 0.47427 0.47711 0.48612 0.48759 0.48824 0.49392 0.49853 0.50229 0.50758 0.51231 0.51875 0.51902 0.52815 0.53254 0.53603 0.53984 0.54194 0.54642 0.55026 0.55674 0.55844 0.56213 0.56661 0.56815 0.56936 0.57769 0.57913 0.58148 0.59094 0.59455 0.59759 0.59935 0.60614 0.60763 0.61037 0.61309 0.61842 0.61996 0.62331 0.62681 0.63045 0.63533 0.63867 0.64580 0.64810 0.64881 0.65493 0.66117 0.66328 0.66610 0.66735 0.67211 0.67795 0.68022 0.68345 0.68583 0.69023 0.69588 0.70196 0.70349 0.70902 0.71032 0.71655 0.72011 0.72138 0.72648 0.73057 0.73471 0.73776 0.74402 0.74812 0.75256 0.75619 0.75899 0.76278 0.77063 0.77397 0.78404 0.78833 0.79031 0.79364 0.80064 0.80835 0.81134 0.81727 0.82385 0.82935 0.83120 0.83778 0.84143 0.84910 0.85159 0.85421 0.85666 0.86684 0.86909 0.87740 0.88280 0.88986 0.89456 0.90361 0.91067 0.91332 0.91561 0.92321 0.92599 0.93309 0.93686 0.94542 0.94979 0.95565 0.96171 0.96597 0.97074 0.97628 0.97972 0.98366 0.98972 0.99607 0.99762 0.99979 1.00644 1.00825 1.01301 1.01629 1.02381 1.02498 1.03544 1.03968 1.04749 1.04916 1.05670 1.05754 1.06361 1.07065 1.07421 1.07898 1.08410 1.08585 1.09319 1.09569 1.09860 1.10319 1.11443 1.11644 1.11997 1.12582 1.13343 1.13395 1.13791 1.14060 1.14422 1.14678 1.14911 1.15422 1.15924 1.16166 1.16513 1.16919 1.17165 1.17604 1.18214 1.18743 1.19600 1.19609 1.19903 1.20319 1.20495 1.20707 1.21480 1.21929 1.22605 1.23019 1.23321 1.23829 1.24257 1.24852 1.25057 1.25454 1.25786 1.25894 1.26482 1.26946 1.27596 1.28009 1.28400 1.28701 1.29392 1.29677 1.30120 1.30663 1.31257 1.31389 1.31757 1.32037 1.32161 1.32678 1.33220 1.33638 1.33852 1.34296 1.34957 1.35617 1.36354 1.37088 1.37187 1.37983 1.38535 1.38687 1.39111 1.39467 1.39764 1.40393 1.41022 1.41679 1.41754 1.42128 1.42651 1.43194 1.43395 1.43621 1.44349 1.44672 1.45338 1.45721 1.46127 1.46309 1.46656 1.47153 1.48026 1.48659 1.48886 1.49476 1.49849 1.50025 1.51014 1.51396 1.51814 1.52059 1.52499 1.52696 1.53313 1.54086 1.54958 1.55490 1.55628 1.57163 1.57486 1.58467 1.59020 1.59398 1.59943 1.60441 1.60834 1.61131 1.62594 1.63187 1.63678 1.64303 1.65034 1.65620 1.66574 1.67207 1.67706 1.67947 1.69056 1.69725 1.70216 1.71032 1.71275 1.72237 1.72972 1.74050 1.74261 1.75427 1.76137 1.76717 1.76943 1.78135 1.79204 1.80092 1.80873 1.81362 1.82434 1.82825 1.84156 1.84961 1.85034 1.87001 1.87768 1.88404 1.88642 1.89715 1.90630 1.91141 1.91437 1.92864 1.93436 1.93677 1.94165 1.95183 1.95664 1.97796 1.98505 1.99638 2.00187 2.01352 2.01749 2.02713 2.03192 2.03825 2.04239 2.05252 2.06004 2.06307 2.06917 2.07654 2.08507 2.09108 2.09637 2.11606 2.12268 2.12904 2.13321 2.14327 2.14780 2.15475 2.16074 2.16425 2.17012 2.17599 2.18033 2.19892 2.20522 2.20649 2.22400 2.23205 2.25025 2.25577 2.25864 2.26672 2.27401 2.28115 2.29065 2.29554 2.31061 2.31731 2.33058 2.33912 2.35258 2.36497 2.38120 2.38284 2.38779 2.39483 2.41064 2.41569 2.43317 2.44215 2.45698 2.46517 2.47302 2.49399 2.49825 2.50305 2.50848 2.51852 2.53027 2.53885 2.54254 2.56812 2.57458 2.58694 2.59796 2.61503 2.62323 2.63006 2.64109 2.65726 2.65942 2.67900 2.69023 2.70904 2.72126 2.73021 2.74987 2.75591 2.76887 2.77165 2.79065 2.79409 2.80644 2.80831 2.82681 2.83555 2.84279 2.85200 2.86514 2.86518 2.87223 2.89202 2.89566 2.90268 2.91205 2.91619 2.92331 2.93149 2.94120 2.95461 2.95566 2.96706 2.96923 2.97651 2.99031 2.99557 2.99963 3.00577 3.01265 3.03643 3.04472 3.05038 3.05977 3.07665 3.09088 3.09469 3.10463 3.11308 3.13848 3.14213 3.14683 3.15403 3.16823 3.17827 3.18499 3.19841 3.20557 3.21616 3.21924 3.22352 3.22840 3.23720 3.24205 3.24943 3.25257 3.26294 3.26543 3.27274 3.28046 3.28883 3.29996 3.30234 3.30657 3.31193 3.31669 3.32472 3.32950 3.33376 3.34510 3.35433 3.35949 3.36260 3.37395 3.38882 3.39080 3.40224 3.41280 3.42945 3.43770 3.44310 3.45426 3.45936 3.46108 3.47336 3.48292 3.48661 3.49165 3.49810 3.51926 3.52312 3.52654 3.53317 3.54025 3.54228 3.54824 3.56069 3.56293 3.56498 3.58034 3.58789 3.59631 3.60146 3.60541 3.61015 3.62216 3.62920 3.63830 3.64490 3.64731 3.65717 3.66813 3.66943 3.67567 3.67924 3.68612 3.69321 3.69876 3.70716 3.72161 3.73059 3.74060 3.75052 3.75271 3.76529 3.77154 3.77942 3.78537 3.79458 3.80448 3.81021 3.82171 3.83110 3.83897 3.84958 3.85569 3.86983 3.89009 3.90827 3.91370 3.92325 3.93860 3.94659 3.98661 3.99953 4.00746 4.05736 4.07504 4.08755 4.09259 4.10850 4.12522 4.13037 4.15805 4.16155 4.17311 4.19131 4.20652 4.22681 4.23946 4.24522 4.26138 4.27339 4.27892 4.29855 4.30195 4.30387 4.31177 4.32193 4.33168 4.33637 4.33900 4.35163 4.36001 4.36981 4.39028 4.40055 4.42241 4.42325 4.43215 4.44915 4.45379 4.46638 4.47247 4.48193 4.48724 4.50478 4.51038 4.52542 4.52873 4.54057 4.56203 4.56451 4.57610 4.59048 4.59988 4.61873 4.62474 4.63310 4.64287 4.64881 4.65722 4.66486 4.66773 4.67658 4.68519 4.68964 4.69872 4.70500 4.71335 4.71514 4.72438 4.73611 4.74293 4.74866 4.76396 4.77208 4.78386 4.79441 4.84632 4.85240 4.86093 4.90957 4.93563 4.94147 4.95521 4.96252 4.96786 4.99841 5.00821 5.00865 5.02747 5.03270 5.03799 5.04815 5.04910 5.05422 5.06532 5.08206 5.08364 5.08614 5.09980 5.11094 5.11886 5.12795 5.13521 5.15059 5.15476 5.15925 5.16640 5.17586 5.19995 5.21115 5.22042 5.23043 5.23738 5.25600 5.27097 5.28002 5.28422 5.30856 5.31146 5.32492 5.36180 5.37013 5.38051 5.39308 5.40083 5.42488 5.45046 5.47940 5.48498 5.50446 5.51744 5.54964 5.56681 5.62466 5.63215 5.64044 5.65594 5.66530 5.67296 5.69798 5.72548 5.77098 5.77910 5.78165 5.78813 5.80415 5.82155 5.82475 5.84351 5.85222 5.88739 5.89337 5.90639 5.92778 5.93172 5.97080 5.98444 5.99399 6.05422 6.10926 6.12481 6.17148 6.29031 6.34529 6.38499 6.39362 6.43557 6.44842 6.46786 6.49667 6.50306 6.51964 6.55907 6.56462 6.56486 6.57669 6.59022 6.59522 6.59922 6.65308 6.65428 6.66453 6.68326 6.68503 6.69387 6.70708 6.79170 6.79367 6.79908 6.80656 6.80816 6.81578 6.84687 6.92164 6.93814 7.02049 7.07087 7.09615 7.11550 7.13678 7.14571 7.17142 7.17705 7.18811 7.19347 7.24324 7.24932 7.25347 7.26360 7.28851 7.29276 7.29707 7.30045 7.33079 7.34081 7.34437 7.35575 7.36826 7.38020 7.39488 7.41873 7.43031 7.44142 7.45699 7.47323 7.47798 7.48511 7.49154 7.51795 7.52592 7.53862 7.57539 7.58546 7.62069 7.62470 7.63838 7.65251 7.68436 7.70197 7.71592 7.72390 7.75092 7.78557 7.82885 7.83030 7.83271 7.85033 7.86489 7.90584 7.93624 7.93760 7.94004 7.94697 7.95555 7.96904 7.99813 8.07060 8.07905 8.09600 8.16033 8.18196 8.20081 8.20357 8.21988 8.24063 8.27445 8.31833 8.32834 8.43868 8.44819 8.51397 8.58096 8.63804 8.78532 8.97591 8.98387 9.12088 9.13766 9.31399 10.37181 10.43974 10.49515 10.64418 10.65597 10.69946 11.09799 11.16814 11.49044 11.53456 14.31554 14.33611 14.34147 14.34975 14.36414 14.36754 14.41408 14.42266 14.43641 14.44788 14.45523 14.46193 14.46381 14.47705 14.49300 14.50564 14.52630 14.54064 14.61579 14.62545 14.68555 14.74930 14.76797 14.91955 15.28025 17.83379 17.87875 17.96026 17.97759 18.18970 18.22107 19.26036 19.26293 19.27871 19.30392 19.31411 19.32011 19.32090 19.33359 19.37636 19.40602 19.40914 19.45144 19.57061 19.82783 19.83481 24.12308 24.18728 24.23062 24.36574 24.47082 24.86486 24.88936 24.99931 25.08099 25.19101 25.36111 25.37527 25.43006 25.66996 25.77604 36.29803 36.36522 50.05211 50.09397 50.13307 50.17311 50.26884 66.94453 66.98264 66.98366 190.05371 190.10980 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.655214 0.893929 -0.366975 -0.391389 -0.387714 -0.550518 -0.608573 -0.486163 -0.492334 -0.462517 -1.000069 -1.062170 0.447758 0.388556 0.310554 -0.319996 -0.351826 0.482137 0.423215 0.069097 -0.235494 0.075177 0.208351 -0.410039 1.195940 -0.214842 0.191478 0.201695 0.204219 0.188276 0.172732 0.187418 0.172738 0.182447 0.183864 0.165129 0.169747 0.170948 -0.00000 13.6379 1.8933 7.8960 15.8721 -150.0040 -170.5186 -168.8478 -22.9297 18.3898 13.7445 13.1194 -7.3951 -5.7243 -22.9297 18.3898 13.7445 524.6732 51.1352 21.8055 28.7787 2.6397 32.6272 -42.8537 19.9848 27.7427 54.6601 -13310.0384 -2162.7601 -1212.4126 -951.6549 371.3610 -164.5980 35.1448 148.3346 38.9160 -2577.4016 -2757.3450 -609.1187 228.8167 121.6721 -66.6019 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Single Point Oxazosulfyl CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2160.3016158 RMSD=2.383e-09 Dipole=5.475678,-1.0692384,-2.8050066 Quadrupole=11.2564297,-3.9668135,-7.2896162,15.1948281,-14.3292251,10.9416931 PG=C01 [X(C15H11F3N2O5S2)] 0 3.5132540254 -1.5239519768 0.8545604658 0 -4.3534395852 0.7593939537 -0.3962732028 0 -6.038201819 -0.7853397033 0.9411225915 0 -4.5160690062 -1.8935975708 -0.1509277771 0 -3.9971320414 -0.8627004551 1.6933702928 0 1.3810448957 0.3008554839 -1.21131659 0 4.2779945704 -1.9861938969 2.0331388959 0 2.0386737217 -1.5412844159 0.9407676893 0 -4.6168233099 1.868287291 0.5254384191 0 -5.1152662399 0.6268055021 -1.6420011387 0 0.7509566236 1.4867643444 0.5991052617 0 3.6063068373 2.4690500787 -0.0093536292 0 4.0487375595 0.1749956389 0.5171840659 0 3.1811495131 1.2089387005 0.1483921221 0 -0.3873236049 1.0356861151 -0.0730900578 0 4.0678925033 -2.488537553 -0.5741764213 0 -2.6121226915 0.610307165 -0.7079369375 0 0.0162708948 0.2993507863 -1.1940209116 0 1.7333827572 1.0173845159 -0.0920753852 0 -1.737467527 1.2068098593 0.200978069 0 -2.2027316367 -0.1277416756 -1.8345162793 0 -0.8487399175 -0.2943759505 -2.0977192109 0 5.401951827 0.4520342025 0.7030712231 0 3.4093255751 -2.0790353209 -1.8807496761 0 -4.7514434574 -0.8161415197 0.5964538406 0 5.8414724459 1.753865387 0.5144020892 0 4.9069889489 2.7258430803 0.1701563171 0 5.1524364525 -2.3616420994 -0.584199488 0 3.8341709366 -3.5164650571 -0.2836775029 0 -2.0839946436 1.7700873039 1.0571191962 0 -2.9381319639 -0.5611242613 -2.4993982962 0 -0.4959769663 -0.8514401853 -2.9548754634 0 6.0905607212 -0.3285566909 1.0016903661 0 3.6417900627 -1.044997778 -2.1404665995 0 2.326806014 -2.2005482613 -1.838666968 0 3.7998826236 -2.7248362382 -2.6703192316 0 6.8834019285 2.0153436964 0.6452967992 0 5.2124331255 3.7565755257 0.0316424693