Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 76 77 364 (5D, 7F) def2SVP 99 99 C1[X(C11H14BN4O5)] C1[X(C11H14BN4O5)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 278.95250000000004 0 2 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.4548,.8619,-.0779;-4.6018,.2653,-.0588;-4.5531,1.6191,.0794;-5.449,-.4119,-.0943;-5.3441,2.3546,.1834;-3.3001,-.1699,-.1539;-2.946,-1.1438,-.1669;-3.2157,1.9544,.0645;-2.807,2.8766,.1819;.948,.289,-1.4991;.9262,2.3721,-.0681;1.7386,1.4326,-.9221;-.8532,.8063,-.0519;2.9154,1.5931,-1.1368;-.6338,.0232,.9626;-.2806,-1.5713,1.6492;-1.0357,-1.5358,2.4362;1.1026,-1.2974,2.1;-.6579,-2.3441,.4581;1.4475,-1.4066,3.2491;-1.8199,-2.4809,.1041;.36,-2.8629,-.1985;1.9056,-.8744,1.1196;3.2624,-.6248,1.4687;3.7536,-.2871,.5499;3.3262,.1522,2.2434;3.7364,-1.5422,1.8444;.0734,-3.4789,-1.4498;1.0425,-3.7405,-1.8856;-.5479,-4.3739,-1.3055;-.4515,-2.7651,-2.0996;-.2636,2.1292,.3165;-.2487,.0152,-1.1714;1.4229,-.3314,-2.2301;1.3746,3.2961,.2323; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=19_TS_2COOMe.log chk=19_TS_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=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 coments 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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 13 15 16 16 16 18 18 19 19 22 23 24 24 24 28 28 28 6 8 13 3 4 6 5 8 7 21 9 12 33 34 12 32 35 14 15 32 33 16 17 18 19 20 23 21 22 28 24 25 26 27 29 30 31 1.336 1.339 1.6028 1.3617 1.0852 1.3758 1.0851 1.3788 1.0364 1.769 1.0155 1.5053 1.2706 1.07 1.5073 1.2738 1.07 1.2069 1.3002 1.4945 1.4982 1.7716 1.0912 1.4803 1.4691 1.2048 1.3359 1.2224 1.3178 1.4238 1.4231 1.0952 1.0992 1.0988 1.0943 1.099 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 33 12 12 32 10 10 11 1 1 1 15 15 32 13 15 15 15 17 17 18 16 16 20 16 16 21 7 19 18 23 23 23 25 25 26 22 22 22 29 29 30 11 10 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 16 16 16 16 16 16 18 18 18 19 19 19 21 22 23 24 24 24 24 24 24 28 28 28 28 28 28 32 33 8 13 13 4 6 6 5 8 8 2 7 7 21 3 9 9 33 34 34 32 35 35 11 14 14 15 32 33 32 33 33 16 17 18 19 18 19 19 20 23 23 21 22 22 19 28 24 25 26 27 26 27 27 29 30 31 30 31 31 13 13 106.0586 127.3306 126.4711 130.6667 106.7181 122.6151 131.1127 105.9854 122.9018 110.5127 120.6842 128.4166 157.7982 110.7251 121.6382 127.5861 124.0249 117.9876 117.9876 123.7535 118.1232 118.1232 114.057 123.021 122.9162 101.6626 111.5647 114.1666 105.9129 101.3551 119.5037 151.4153 96.4458 97.9188 96.1996 114.8952 115.0932 125.7451 122.7663 113.3736 123.8175 122.5353 114.3754 123.0863 124.3949 116.9177 116.6553 106.0187 110.6241 110.4071 110.3231 110.5387 108.9135 105.9689 110.5313 109.5677 110.9901 110.0514 109.6693 117.5731 117.3186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 33 33 34 34 12 34 32 32 35 35 12 35 1 32 33 1 15 33 1 15 32 13 13 13 15 15 17 17 19 19 15 15 17 17 18 18 16 20 16 22 16 21 19 19 19 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 19 19 22 22 22 23 23 23 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 21 12 12 12 12 33 33 12 12 12 12 32 32 15 15 15 32 32 32 33 33 33 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 23 23 21 21 22 22 28 28 28 24 24 24 2 7 2 7 3 9 3 9 15 32 33 15 32 33 5 8 5 8 1 7 1 7 1 9 1 9 21 21 19 11 14 11 14 13 13 10 14 10 14 13 13 16 16 16 11 11 11 10 10 10 17 18 19 20 23 20 23 20 23 21 22 21 22 21 22 24 24 7 7 28 28 29 30 31 25 26 27 -0.0416 -173.4823 175.8551 2.4144 -0.0087 177.5904 -175.9514 1.6477 -55.8985 -168.3936 52.3398 119.1961 6.7011 -132.5655 -0.3125 179.7861 179.8243 -0.077 0.0759 172.8732 -179.8009 -7.0036 0.0549 -177.3656 -179.8566 2.723 22.4975 -149.6543 -9.9974 -8.9944 171.8581 171.0056 -8.1419 -5.885 174.115 10.6067 -170.2448 -169.3933 9.7552 3.0042 -176.9958 97.2573 -146.0566 -20.6355 -155.7656 94.4367 -18.927 156.1867 -95.386 20.3963 -133.5796 110.0974 -17.3753 121.389 -56.3196 20.465 -157.2436 -135.0515 47.2399 -71.9917 107.3923 28.1197 -152.4964 -176.4059 2.9781 -178.3419 3.9773 53.5077 -125.8226 -172.3463 7.0338 173.7112 -65.9558 55.0129 -179.7444 -60.1314 60.5023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 385 A 364 A 623 385 1745.4478537283 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. saddle point Step number 12 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01689 0.00109 0.00162 0.00198 0.00308 0.00382 0.00575 0.00682 0.00757 0.00948 0.01068 0.01258 0.01322 0.01397 0.01656 0.01756 0.01877 0.02022 0.02074 0.02395 0.02825 0.02893 0.03356 0.03648 0.03926 0.04042 0.04560 0.04858 0.04986 0.05409 0.05632 0.06174 0.07569 0.08153 0.08228 0.08449 0.08476 0.09456 0.09919 0.10152 0.10537 0.10773 0.10913 0.11825 0.12353 0.13130 0.13279 0.13379 0.15360 0.15622 0.17325 0.17779 0.18953 0.18977 0.19219 0.19392 0.20650 0.21541 0.22181 0.23290 0.23882 0.24124 0.24505 0.24991 0.25397 0.25579 0.27419 0.28686 0.29439 0.29716 0.34619 0.34653 0.34744 0.34902 0.35582 0.35831 0.35928 0.37051 0.37358 0.38440 0.38577 0.38931 0.39172 0.39509 0.40216 0.40572 0.42544 0.43789 0.46153 0.47477 0.48693 0.48848 0.53075 0.60078 0.66498 0.76303 0.82926 0.92146 0.93037 2.482701544e-12 -1.21487071e-08 Linear search 1 2 0.00017919 0.00000018 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.52575 2.52993 3.03179 2.57349 2.05083 2.60116 2.05046 2.60598 1.95663 3.35354 1.91996 2.83294 2.39908 2.08817 2.83517 2.40388 2.08802 2.29420 2.45856 2.83799 2.84167 3.35391 2.06129 2.79049 2.76706 2.28083 2.52470 2.31208 2.49719 2.68195 2.68075 2.07018 2.07755 2.07816 2.06978 2.07695 2.07866 1.85006 2.23926 2.19055 2.27995 1.86268 2.14055 2.28727 1.84898 2.14694 1.92892 2.10107 2.24430 2.73548 1.93412 2.10510 2.24248 2.15277 2.00019 2.13008 2.14891 2.00346 2.13073 2.01463 2.13497 2.13337 1.75246 1.92380 1.98857 1.86498 1.79579 2.09447 2.64071 1.68676 1.67848 1.66920 2.00096 2.00787 2.21484 2.14593 1.97957 2.15624 2.14099 2.00283 2.13935 2.16221 2.03104 2.03770 1.84994 1.93266 1.93131 1.92230 1.93111 1.89662 1.85049 1.93775 1.90447 1.92649 1.93109 1.91284 2.04169 2.03937 -0.00320 -3.01374 3.05380 0.04326 0.00182 3.08978 -3.05822 0.02973 -0.99787 -2.96047 0.90894 2.04378 0.08118 -2.33260 -0.00637 3.13739 3.13731 -0.00212 0.00338 3.00025 -3.13633 -0.13946 0.00022 -3.08239 -3.13942 0.06115 0.44435 -2.54002 -0.22339 -0.20817 2.95552 2.95101 -0.16850 -0.06599 3.05675 0.21333 -2.95033 -2.91502 0.20450 0.05669 -3.09908 1.69292 -2.58279 -0.36177 -2.71292 1.68132 -0.34970 2.69110 -1.71200 0.35449 -2.31442 1.94807 -0.28834 2.02464 -1.06118 0.27525 -2.81057 -2.48155 0.71581 -1.28714 1.84788 0.45901 -2.68916 -3.06868 0.06635 3.11072 0.02528 0.95820 -2.17631 -2.94617 0.18886 3.10895 -1.08150 1.02861 -3.05191 -0.96734 1.13686 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -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 0.00001 -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 -0.00001 -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 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00016 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00005 0.00001 0.00001 0.00015 -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 -0.00004 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00028 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00009 0.00002 -0.00002 0.00003 0.00006 -0.00001 0.00008 -0.00008 0.00011 -0.00004 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00003 0.00005 -0.00000 0.00000 -0.00003 -0.00002 0.00027 0.00028 0.00029 0.00031 0.00031 0.00032 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00096 -0.00093 0.00119 0.00006 0.00008 0.00006 0.00008 -0.00001 -0.00000 -0.00008 -0.00009 -0.00007 -0.00008 0.00003 0.00002 0.00037 0.00036 0.00040 0.00005 0.00013 0.00004 -0.00005 -0.00012 -0.00005 -0.00040 -0.00043 -0.00041 0.00014 0.00010 0.00017 0.00013 0.00016 0.00013 0.00016 0.00014 0.00005 0.00003 0.00006 0.00004 0.00005 0.00001 -0.00036 -0.00034 -0.00002 -0.00003 0.00012 0.00013 0.00012 -0.00010 -0.00011 -0.00011 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00016 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00005 0.00001 0.00001 0.00015 -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 -0.00004 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00028 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00009 0.00002 -0.00002 0.00003 0.00006 -0.00001 0.00008 -0.00008 0.00011 -0.00004 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00003 0.00005 -0.00000 0.00000 -0.00003 -0.00002 0.00027 0.00028 0.00029 0.00031 0.00031 0.00032 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00096 -0.00093 0.00119 0.00006 0.00008 0.00006 0.00008 -0.00001 -0.00000 -0.00008 -0.00009 -0.00007 -0.00008 0.00003 0.00002 0.00037 0.00036 0.00040 0.00005 0.00013 0.00004 -0.00005 -0.00012 -0.00005 -0.00040 -0.00043 -0.00041 0.00014 0.00010 0.00017 0.00013 0.00016 0.00013 0.00016 0.00014 0.00005 0.00003 0.00006 0.00004 0.00005 0.00001 -0.00036 -0.00034 -0.00002 -0.00003 0.00012 0.00013 0.00012 -0.00010 -0.00011 -0.00011 2.52575 2.52993 3.03181 2.57349 2.05083 2.60116 2.05046 2.60599 1.95664 3.35339 1.91996 2.83293 2.39908 2.08817 2.83517 2.40387 2.08801 2.29419 2.45851 2.83800 2.84168 3.35406 2.06129 2.79049 2.76705 2.28083 2.52469 2.31208 2.49719 2.68195 2.68075 2.07018 2.07755 2.07816 2.06978 2.07695 2.07866 1.85006 2.23922 2.19059 2.27995 1.86268 2.14054 2.28727 1.84898 2.14694 1.92892 2.10106 2.24430 2.73576 1.93412 2.10512 2.24247 2.15277 2.00020 2.13008 2.14892 2.00346 2.13073 2.01463 2.13497 2.13337 1.75238 1.92382 1.98856 1.86500 1.79585 2.09446 2.64079 1.68669 1.67859 1.66916 2.00097 2.00788 2.21480 2.14594 1.97957 2.15625 2.14101 2.00282 2.13934 2.16217 2.03105 2.03770 1.84993 1.93265 1.93131 1.92230 1.93112 1.89662 1.85049 1.93775 1.90447 1.92649 1.93109 1.91284 2.04170 2.03938 -0.00320 -3.01372 3.05383 0.04331 0.00182 3.08978 -3.05825 0.02971 -0.99760 -2.96019 0.90923 2.04408 0.08149 -2.33228 -0.00636 3.13739 3.13731 -0.00212 0.00338 3.00022 -3.13634 -0.13950 0.00022 -3.08240 -3.13942 0.06114 0.44340 -2.54095 -0.22220 -0.20810 2.95559 2.95107 -0.16842 -0.06599 3.05674 0.21325 -2.95042 -2.91509 0.20442 0.05672 -3.09906 1.69329 -2.58243 -0.36137 -2.71287 1.68145 -0.34966 2.69105 -1.71212 0.35444 -2.31483 1.94764 -0.28875 2.02478 -1.06108 0.27542 -2.81044 -2.48139 0.71594 -1.28699 1.84801 0.45906 -2.68913 -3.06862 0.06638 3.11077 0.02529 0.95784 -2.17665 -2.94618 0.18883 3.10907 -1.08137 1.02873 -3.05201 -0.96745 1.13675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000827 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.073167e-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 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 13 15 16 16 16 18 18 19 19 22 23 24 24 24 28 28 28 6 8 13 3 4 6 5 8 7 21 9 12 33 34 12 32 35 14 15 32 33 16 17 18 19 20 23 21 22 28 24 25 26 27 29 30 31 1.3366 1.3388 1.6044 1.3618 1.0853 1.3765 1.0851 1.379 1.0354 1.7746 1.016 1.4991 1.2695 1.105 1.5003 1.2721 1.1049 1.214 1.301 1.5018 1.5037 1.7748 1.0908 1.4767 1.4643 1.207 1.336 1.2235 1.3215 1.4192 1.4186 1.0955 1.0994 1.0997 1.0953 1.0991 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 33 12 12 32 10 10 11 1 1 1 15 15 32 13 15 15 15 17 17 18 16 16 20 16 16 21 7 19 18 23 23 23 25 25 26 22 22 22 29 29 30 11 10 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 16 16 16 16 16 16 18 18 18 19 19 19 21 22 23 24 24 24 24 24 24 28 28 28 28 28 28 32 33 8 13 13 4 6 6 5 8 8 2 7 7 21 3 9 9 33 34 34 32 35 35 11 14 14 15 32 33 32 33 33 16 17 18 19 18 19 19 20 23 23 21 22 22 19 28 24 25 26 27 26 27 27 29 30 31 30 31 31 13 13 106.0007 128.3001 125.5091 130.6317 106.724 122.6442 131.0507 105.9388 123.0104 110.5191 120.3825 128.5888 156.7315 110.8171 120.6135 128.4847 123.3446 114.6027 122.0448 123.1235 114.7901 122.0819 115.4295 122.3248 122.233 100.4087 110.2256 113.9369 106.8552 102.8914 120.0045 151.3014 96.6444 96.1698 95.6382 114.6463 115.0424 126.9008 122.953 113.4212 123.5435 122.6699 114.7535 122.5755 123.8853 116.3701 116.7516 105.9935 110.7331 110.6557 110.1394 110.6447 108.6684 106.0252 111.025 109.1183 110.3798 110.6432 109.5979 116.9801 116.8471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 33 33 34 34 12 34 32 32 35 35 12 35 1 32 33 1 15 33 1 15 32 13 13 13 15 15 17 17 19 19 15 15 17 17 18 18 16 20 16 22 16 21 19 19 19 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 19 19 22 22 22 23 23 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 21 12 12 12 12 33 33 12 12 12 12 32 32 15 15 15 32 32 32 33 33 33 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 23 23 21 21 22 22 28 28 28 24 24 2 7 2 7 3 9 3 9 15 32 33 15 32 33 5 8 5 8 1 7 1 7 1 9 1 9 21 21 19 11 14 11 14 13 13 10 14 10 14 13 13 16 16 16 11 11 11 10 10 10 17 18 19 20 23 20 23 20 23 21 22 21 22 21 22 24 24 7 7 28 28 29 30 31 25 26 -0.1831 -172.6746 174.97 2.4785 0.1044 177.0311 -175.2233 1.7035 -57.1738 -169.6225 52.0782 117.0999 4.6512 -133.6481 -0.3652 179.7591 179.7545 -0.1213 0.1936 171.9015 -179.6986 -7.9907 0.0126 -176.6082 -179.8757 3.5035 25.4596 -145.5325 -12.7996 -11.9271 169.3386 169.0802 -9.6542 -3.7809 175.1387 12.223 -169.0414 -167.0186 11.717 3.2482 -177.5644 96.9971 -147.9831 -20.7279 -155.4391 96.3324 -20.0362 154.1887 -98.0905 20.3109 -132.6066 111.6162 -16.5204 116.0033 -60.8014 15.7707 -161.034 -142.1824 41.0129 -73.7479 105.8755 26.2992 -154.0774 -175.8222 3.8013 178.2312 1.4482 54.9011 -124.6931 -168.8029 10.821 178.1297 -61.9656 58.9352 -174.8616 -55.4246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0281264306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.4548,.8619,-.0779;-4.6018,.2653,-.0588;-4.5531,1.6191,.0794;-5.449,-.4119,-.0943;-5.3441,2.3546,.1834;-3.3001,-.1699,-.1539;-2.946,-1.1438,-.1669;-3.2157,1.9544,.0645;-2.807,2.8766,.1819;.948,.289,-1.4991;.9262,2.3721,-.0681;1.7386,1.4326,-.9221;-.8532,.8063,-.0519;2.9154,1.5931,-1.1368;-.6338,.0232,.9626;-.2806,-1.5713,1.6492;-1.0357,-1.5358,2.4362;1.1026,-1.2974,2.1;-.6579,-2.3441,.4581;1.4476,-1.4066,3.2491;-1.8199,-2.4809,.1041;.36,-2.8629,-.1985;1.9055,-.8744,1.1196;3.2624,-.6248,1.4687;3.7536,-.2871,.5499;3.3263,.1522,2.2434;3.7364,-1.5422,1.8444;.0734,-3.4789,-1.4498;1.0425,-3.7405,-1.8856;-.5479,-4.3739,-1.3055;-.4515,-2.7651,-2.0996;-.2636,2.1292,.3165;-.2487,.0152,-1.1714;1.4229,-.3314,-2.2301;1.3746,3.2961,.2323; 0.000000 2.228408 0.000000 2.236283 1.361655 0.000000 3.253971 1.085248 2.226616 0.000000 3.262568 2.230375 1.085086 2.782364 0.000000 1.335951 1.375822 2.196543 2.163376 3.265650 0.000000 2.066880 2.176932 3.205779 2.608876 4.255843 1.036396 0.000000 1.339036 2.188465 1.378833 3.257672 2.168874 2.137164 3.118569 0.000000 2.061743 3.177695 2.154181 4.227377 2.590156 3.104330 4.037923 1.015488 0.000000 3.731865 5.733678 5.875587 6.586868 6.832798 4.479551 4.357875 4.749211 4.860219 0.000000 3.703007 5.915872 5.532768 6.956696 6.275332 4.932629 5.231248 4.165066 3.775473 2.527409 0.000000 4.315440 6.504498 6.373630 7.466590 7.227464 5.342905 5.399455 5.078500 4.895604 1.505273 1.507345 0.000000 1.602788 3.787449 3.790403 4.754775 4.756104 2.636410 2.862893 2.629338 2.856297 2.367719 2.370310 2.804789 0.000000 5.522185 7.709257 7.566867 8.664311 8.398849 6.534990 6.541200 6.258114 6.011018 2.387984 2.388692 1.206898 3.999743 0.000000 2.258786 4.104507 4.322945 4.949068 5.313125 2.897050 2.825603 3.347050 3.670763 2.938112 3.002228 3.341666 1.300241 4.412315 0.000000 3.691945 4.996336 5.558520 5.576495 6.572674 3.785820 3.253526 4.853579 5.321637 3.857722 4.467230 4.439857 2.979050 5.290517 1.771613 0.000000 3.752761 4.710191 5.280112 5.210015 6.226720 3.701536 3.252501 4.749636 5.261991 4.769831 5.039074 5.271269 3.421893 6.177965 2.182531 1.091224 0.000000 4.696859 6.296203 6.676454 6.965839 7.653063 5.072910 4.642543 5.776275 6.032112 3.936233 4.265801 4.121954 3.589040 4.702995 2.460189 1.480308 2.177631 0.000000 3.714059 4.757163 5.569795 5.195558 6.641769 3.476038 2.658329 5.017436 5.652491 3.652762 5.002898 4.680985 3.197367 5.550981 2.420542 1.469105 2.169973 2.624967 0.000000 5.607444 7.094516 7.430311 7.728595 8.346931 5.970738 5.571481 6.571503 6.771652 5.066590 5.055151 5.054219 4.592088 5.512664 3.406540 2.360769 2.616118 1.204773 3.619585 0.000000 3.407370 3.912435 4.927539 4.182204 5.983956 2.756486 1.768969 4.649939 5.448230 4.231282 5.578777 5.388100 3.429943 6.368679 2.900752 2.363122 2.635692 3.731641 1.222437 4.660646 0.000000 4.670301 5.867290 6.656140 6.305854 7.739814 4.544321 3.726411 6.005168 6.566366 3.460047 5.267210 4.568999 3.867366 5.221727 3.265790 2.343654 3.263559 2.878404 1.317757 3.897387 2.233740 0.000000 4.843684 6.710664 7.000959 7.468442 7.991225 5.405238 5.026444 5.945010 6.095735 3.021290 3.593039 3.085286 3.436261 3.492863 2.697867 2.354823 3.289617 1.335943 3.027966 2.242268 4.182219 2.842557 0.000000 6.106449 8.060482 8.249080 8.853144 9.197845 6.775399 6.441195 7.112719 7.124198 3.872895 4.098931 3.502977 4.615030 3.439228 3.982012 3.671688 4.498869 2.348590 4.398394 2.659896 5.580068 4.026465 1.423124 0.000000 6.344965 8.395735 8.535581 9.226027 9.480533 7.089680 6.792094 7.337026 7.292932 3.521631 3.930376 3.030614 4.772870 2.661413 4.417659 4.374034 5.296656 3.232846 4.868333 3.722486 6.006274 4.325638 2.021099 1.095166 0.000000 6.269985 8.256321 8.301720 9.098863 9.179780 7.054008 6.843288 7.126938 7.020640 4.436380 4.003905 3.765727 4.812914 3.697465 4.164016 4.041391 4.681147 2.658332 5.029141 2.640249 6.163855 4.883922 2.082171 1.099173 1.801040 0.000000 6.914138 8.741524 9.045660 9.455596 10.019884 7.442308 6.989858 7.982871 8.068827 4.723067 5.184263 4.527043 5.493220 4.403629 4.725064 4.021796 4.808630 2.657470 4.676995 2.688939 5.897633 4.161422 2.079224 1.098807 1.803095 1.788446 0.000000 5.207244 6.149057 7.052051 6.460703 8.126790 4.899891 4.026766 6.529301 7.165965 3.868359 6.072125 5.212873 4.601633 5.822346 4.310900 3.656203 4.483988 4.291707 2.337202 5.316222 2.644784 1.423814 4.091658 5.180044 5.265922 6.116036 5.293373 0.000000 6.056420 7.158328 7.993534 7.511878 9.067439 5.882693 5.060112 7.373419 7.929650 4.049092 6.378181 5.307909 5.256341 5.702243 5.008713 4.353245 5.277991 4.675147 3.214683 5.654760 3.706569 2.020435 4.241510 5.087874 5.020698 6.117003 5.099240 1.094338 0.000000 5.705767 6.285723 7.339935 6.417583 8.395931 5.155011 4.180957 7.002945 7.738546 4.900751 7.015168 6.252206 5.338398 6.901242 4.948275 4.081174 4.721494 4.877058 2.691160 5.790567 2.681073 2.081495 4.913892 6.022420 6.216632 6.934638 6.024522 1.098996 1.807478 0.000000 4.610318 5.529276 6.386838 5.876541 7.440416 4.316856 3.547711 5.882006 6.525531 3.412770 5.693576 4.878962 4.136329 5.590813 4.145449 3.938018 4.735569 4.712309 2.600328 5.836168 2.609464 2.069391 4.415189 5.577359 5.553702 6.453268 5.881266 1.098741 1.797031 1.796635 0.000000 2.561893 4.736576 4.326255 5.789249 5.087236 3.837652 4.259347 2.968066 2.654441 2.854961 1.273778 2.455241 1.494499 3.536276 2.233767 3.933195 4.303625 4.097382 4.492864 4.902027 4.870357 5.057223 3.791008 4.620023 4.693700 4.528580 5.640299 5.889301 6.403792 6.708322 5.461460 0.000000 2.603757 4.500015 4.760779 5.327900 5.768123 3.221922 3.102903 3.753879 4.069955 1.270575 2.855348 2.453684 1.498172 3.535837 2.168459 3.236316 4.004926 3.774988 2.896344 4.943640 3.213398 3.098457 3.268138 4.439284 4.367203 4.945695 5.234587 3.519862 4.035111 4.401247 2.938147 2.585224 0.000000 4.592663 6.431789 6.697085 7.196677 7.670172 5.161760 4.899447 5.657513 5.831119 1.070000 3.497217 2.218655 3.349566 2.669554 3.814337 4.414588 5.410154 4.448102 3.950600 5.583813 4.537033 3.415524 3.427633 4.141375 3.628050 4.885645 4.839409 3.512352 3.447491 4.591329 3.074668 3.922313 2.008792 0.000000 4.548193 6.707283 6.162261 7.772923 6.784510 5.832221 6.208049 4.785354 4.202971 3.496005 1.070000 2.222047 3.353030 2.673633 3.908791 5.332776 5.832110 4.966089 5.999433 5.587635 6.602620 6.256832 4.296758 4.523893 4.312730 4.211545 5.620082 7.100847 7.355856 8.055320 6.746141 2.013035 3.920412 4.384566 0.000000 C11H14BN4O5(2) 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 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.3816,.5087,.1184;-4.2807,-.6516,.2319;-4.5642,.6312,.5898;-4.9221,-1.5241,.1605;-5.4968,1.0996,.8867;-2.9352,-.6951,-.0523;-2.3474,-1.523,-.2602;-3.3723,1.3199,.5101;-3.2029,2.2937,.7427;.835,1.0931,-1.6813;.4674,2.8737,.0743;1.3739,2.3197,-.9951;-.8307,.8923,-.0106;2.4306,2.8252,-1.2857;-.285,.0684,.8343;.5543,-1.446,1.2094;-.0736,-1.7274,2.0564;1.8674,-.867,1.5724;.2344,-2.1221,-.055;2.3778,-1.0334,2.651;-.8895,-2.5231,-.3201;1.2554,-2.2462,-.8788;2.3975,-.1096,.608;3.6783,.4531,.8694;3.94,1.0352,-.0206;3.6419,1.104,1.7543;4.4177,-.3412,1.0417;.974,-2.7399,-2.1843;1.9114,-2.6629,-2.7438;.6288,-3.7821,-2.1361;.2019,-2.1159,-2.6551;-.558,2.2629,.5191;-.1966,.4588,-1.2969;1.3526,.7332,-2.5458;.6986,3.8351,.4832; 0.4002845 0.2639799 0.2108043 -19.30742 -19.29521 -19.24979 -19.24500 -19.23669 -14.54328 -14.52834 -14.41720 -14.41221 -10.43792 -10.42257 -10.38538 -10.37411 -10.37368 -10.37223 -10.35310 -10.34190 -10.33464 -10.32685 -10.32322 -6.83358 -1.21276 -1.19585 -1.17510 -1.13266 -1.11320 -1.10305 -1.03285 -1.00179 -0.95492 -0.89593 -0.88907 -0.82313 -0.78945 -0.77831 -0.76555 -0.75019 -0.69960 -0.69654 -0.67594 -0.65335 -0.65067 -0.62767 -0.62136 -0.59520 -0.58846 -0.58504 -0.57421 -0.56793 -0.56676 -0.56436 -0.55317 -0.55037 -0.53977 -0.52522 -0.51638 -0.50617 -0.50206 -0.49132 -0.49026 -0.46976 -0.45846 -0.44846 -0.44595 -0.43874 -0.43309 -0.40025 -0.39461 -0.38664 -0.38217 -0.37803 -0.37212 -0.36627 -0.35985 -0.35089 -0.27385 -0.27263 0.00052 0.05853 0.06716 0.07152 0.07998 0.12314 0.14109 0.15380 0.15910 0.16586 0.17117 0.17820 0.18534 0.20437 0.20923 0.21356 0.21475 0.21937 0.22805 0.23106 0.23403 0.24034 0.24958 0.26026 0.27872 0.28396 0.29645 0.30235 0.32198 0.32683 0.33439 0.35980 0.36634 0.37723 0.38529 0.40152 0.40890 0.41500 0.42514 0.43508 0.43849 0.45473 0.48074 0.49746 0.50300 0.51009 0.51155 0.52381 0.52731 0.53257 0.53855 0.54942 0.56188 0.56555 0.57476 0.58025 0.58549 0.59631 0.61235 0.61361 0.62259 0.64007 0.64447 0.66144 0.66810 0.68079 0.68618 0.69785 0.70204 0.71141 0.71553 0.72257 0.72727 0.73144 0.73731 0.74125 0.74474 0.75692 0.75833 0.76015 0.76411 0.76794 0.77531 0.77744 0.78486 0.79178 0.79983 0.80673 0.81454 0.82138 0.82615 0.83542 0.84698 0.86551 0.88267 0.89476 0.91102 0.91869 0.92224 0.93290 0.95417 0.96950 0.97531 0.99165 1.02498 1.04613 1.06351 1.07413 1.08748 1.09123 1.10064 1.11703 1.13113 1.13875 1.14899 1.16635 1.17255 1.18046 1.18771 1.19668 1.20875 1.22365 1.23226 1.24051 1.24561 1.24828 1.26243 1.27935 1.29889 1.30694 1.31950 1.33111 1.34615 1.35164 1.37320 1.38080 1.38461 1.41135 1.42599 1.43634 1.44187 1.45806 1.47956 1.48217 1.51160 1.52288 1.52836 1.53811 1.56655 1.58553 1.59551 1.60125 1.61007 1.61297 1.65197 1.66466 1.66691 1.68143 1.69367 1.69836 1.70072 1.71466 1.73949 1.75509 1.76391 1.77635 1.79321 1.80937 1.81573 1.82767 1.83633 1.84421 1.86230 1.86816 1.87606 1.88465 1.88716 1.89178 1.91651 1.92063 1.93352 1.94137 1.94845 1.97154 1.97347 1.97928 1.99445 1.99546 2.00607 2.01064 2.01763 2.03199 2.04271 2.05696 2.06808 2.07531 2.08638 2.09807 2.09892 2.11160 2.12507 2.15083 2.19287 2.22178 2.22963 2.24343 2.24770 2.26379 2.26986 2.28336 2.30898 2.32753 2.34113 2.36999 2.39921 2.41146 2.41347 2.42484 2.43106 2.44220 2.44428 2.46151 2.50011 2.51469 2.52091 2.52618 2.54582 2.56233 2.61304 2.62229 2.62977 2.63438 2.67278 2.69486 2.71402 2.73611 2.73891 2.75436 2.75901 2.76469 2.76905 2.78236 2.79345 2.80226 2.81269 2.82572 2.82945 2.83984 2.88468 2.89422 2.91157 2.91788 2.93021 2.94314 2.95653 2.96567 2.99160 2.99644 3.00579 3.03136 3.05729 3.06904 3.07840 3.11682 3.14177 3.17570 3.18728 3.22128 3.24508 3.25838 3.27314 3.28302 3.30092 3.32012 3.33829 3.43855 3.50986 3.53775 3.55625 3.58138 3.62426 3.68590 3.70170 3.74328 3.75816 3.77019 3.78804 -19.30667 -19.29503 -19.24816 -19.24371 -19.23463 -14.54298 -14.52805 -14.41816 -14.41299 -10.43841 -10.42332 -10.38566 -10.37405 -10.37400 -10.37220 -10.35312 -10.34190 -10.32597 -10.32579 -10.32254 -6.83141 -1.21087 -1.19466 -1.17473 -1.13023 -1.11010 -1.09977 -1.03218 -1.00162 -0.95552 -0.89556 -0.87439 -0.82207 -0.78057 -0.77747 -0.76312 -0.74988 -0.69815 -0.69518 -0.67233 -0.65140 -0.64869 -0.62478 -0.62064 -0.58867 -0.58599 -0.58313 -0.57353 -0.56583 -0.56468 -0.56195 -0.55266 -0.54918 -0.53625 -0.52324 -0.51123 -0.50200 -0.49525 -0.48935 -0.48525 -0.46479 -0.45190 -0.44671 -0.44106 -0.43650 -0.43087 -0.39542 -0.39014 -0.38263 -0.37716 -0.37173 -0.36998 -0.36360 -0.35346 -0.33491 -0.27387 -0.05278 0.01090 0.06196 0.07138 0.07406 0.08892 0.12376 0.15239 0.15855 0.15997 0.16821 0.17149 0.18203 0.19199 0.20511 0.20990 0.21472 0.21572 0.21997 0.22869 0.23257 0.23484 0.24210 0.25089 0.26103 0.27955 0.28487 0.29690 0.30515 0.32279 0.32897 0.33814 0.36134 0.36831 0.37933 0.39197 0.40481 0.41095 0.41831 0.42652 0.43784 0.44059 0.45968 0.48682 0.50057 0.50497 0.51157 0.51241 0.52451 0.52819 0.53309 0.53915 0.55173 0.56276 0.56650 0.57784 0.58122 0.58986 0.59846 0.61319 0.61512 0.62575 0.64075 0.64615 0.66314 0.67068 0.68255 0.68760 0.69860 0.70321 0.71187 0.71945 0.72509 0.72776 0.73507 0.73814 0.74219 0.74628 0.75778 0.75981 0.76134 0.76725 0.77203 0.77703 0.78032 0.78728 0.79286 0.80265 0.80736 0.81523 0.82319 0.82885 0.83829 0.84808 0.86721 0.88401 0.89561 0.91230 0.91955 0.92398 0.93402 0.95520 0.97055 0.97931 0.99364 1.02726 1.04680 1.06509 1.07693 1.08788 1.09186 1.10173 1.11848 1.13195 1.14093 1.15070 1.16876 1.17444 1.18198 1.19092 1.19904 1.21038 1.22479 1.23364 1.24134 1.24765 1.25001 1.26383 1.28107 1.30046 1.30901 1.32110 1.33320 1.34850 1.35374 1.37449 1.38359 1.39114 1.41449 1.42819 1.43813 1.44378 1.46012 1.48142 1.48689 1.51550 1.52494 1.53211 1.54114 1.56871 1.58647 1.59596 1.60217 1.61095 1.61485 1.65472 1.66522 1.66854 1.68332 1.69443 1.69970 1.70471 1.71663 1.74085 1.75729 1.76617 1.77746 1.79398 1.81032 1.81676 1.83069 1.84221 1.84598 1.86374 1.87028 1.87778 1.88561 1.88811 1.89321 1.91908 1.92258 1.93427 1.94210 1.95023 1.97209 1.97701 1.98557 1.99565 1.99624 2.00663 2.01241 2.01974 2.03596 2.04427 2.05856 2.07074 2.07847 2.08809 2.09944 2.10031 2.11230 2.12602 2.15223 2.20025 2.22274 2.23147 2.24532 2.24923 2.26755 2.27269 2.29059 2.31059 2.33770 2.34303 2.37070 2.40242 2.41227 2.41381 2.43030 2.43485 2.44310 2.44773 2.46288 2.50303 2.51694 2.52144 2.52762 2.54718 2.56649 2.61399 2.62489 2.63186 2.64350 2.67422 2.69934 2.71723 2.73761 2.74422 2.75496 2.75987 2.76543 2.77182 2.78595 2.79715 2.80587 2.81421 2.82693 2.83072 2.84213 2.88990 2.89502 2.91310 2.91894 2.93096 2.94384 2.95825 2.96656 2.99333 2.99665 3.00807 3.03361 3.05792 3.07086 3.08007 3.11784 3.14279 3.17613 3.19035 3.22145 3.24646 3.26018 3.27413 3.28489 3.30318 3.32309 3.34223 3.43880 3.51078 3.53877 3.55821 3.58198 3.62478 3.68640 3.70231 3.74549 3.75945 3.77162 3.79013 2-A. -6.9209 -0.9692 -0.9890 7.0581 -92.6938 -120.0641 -126.5557 -8.6041 -8.3022 9.9707 20.4107 -6.9596 -13.4511 -8.6041 -8.3022 9.9707 -116.0736 -28.3193 -40.1244 -29.8183 0.5064 20.7404 -8.2821 -12.5786 -1.6559 21.4527 -3106.2880 -2216.0008 -1137.7210 -82.6894 -84.8604 -115.4759 78.9986 -81.7440 68.8109 -986.6403 -903.9305 -536.5922 111.3215 2.9300 1.0265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.4299,.8178,-.0799;-4.5861,.2533,-.0225;-4.5135,1.6037,.1381;-5.4446,-.41,-.0497;-5.2913,2.3482,.2726;-3.2932,-.1997,-.1562;-2.9505,-1.1764,-.1812;-3.1714,1.9183,.098;-2.73,2.8238,.2302;.9414,.2806,-1.567;.9158,2.3656,-.1242;1.7125,1.4226,-.9768;-.8265,.763,-.0707;2.8957,1.5875,-1.1929;-.6237,-.0097,.9562;-.2987,-1.6043,1.6645;-1.0667,-1.5578,2.4377;1.0668,-1.2943,2.1334;-.666,-2.3693,.4712;1.3734,-1.2832,3.3008;-1.8265,-2.5178,.1132;.3548,-2.8809,-.194;1.9048,-.9635,1.1469;3.2273,-.6139,1.5227;3.7263,-.2887,.6034;3.2198,.2028,2.2586;3.7471,-1.4781,1.9613;.0672,-3.4144,-1.4773;1.0249,-3.7559,-1.8844;-.6394,-4.2532,-1.4063;-.3623,-2.6226,-2.1086;-.263,2.1102,.2801;-.2365,-.0265,-1.2064;1.487,-.2935,-2.3376;1.427,3.3144,.1195; 0.000000 2.229540 0.000000 2.237473 1.361833 0.000000 3.255227 1.085253 2.226478 0.000000 3.264009 2.229973 1.085057 2.781138 0.000000 1.336570 1.376477 2.197297 2.164269 3.266217 0.000000 2.063573 2.178216 3.205343 2.612535 4.255396 1.035402 0.000000 1.338782 2.188090 1.379025 3.257272 2.170121 2.136640 3.115102 0.000000 2.051813 3.180550 2.162815 4.231353 2.605457 3.099656 4.027334 1.015998 0.000000 3.723687 5.739236 5.866298 6.599943 6.819513 4.489157 4.380610 4.729609 4.814229 0.000000 3.686662 5.894276 5.488735 6.940012 6.219814 4.929239 5.243794 4.117598 3.691512 2.535720 0.000000 4.281369 6.476892 6.327619 7.445933 7.174366 5.325642 5.397372 5.025285 4.812063 1.499125 1.500309 0.000000 1.604353 3.794213 3.787329 4.764716 4.750253 2.649226 2.878306 2.619427 2.821420 2.365862 2.367913 2.775434 0.000000 5.494897 7.689421 7.527831 8.652025 8.351913 6.524690 6.545299 6.211762 5.933169 2.380677 2.380710 1.214036 3.974235 0.000000 2.240714 4.089903 4.289860 4.940947 5.273872 2.898187 2.840526 3.308221 3.604472 2.983300 3.029768 3.353489 1.301014 4.422201 0.000000 3.667658 4.967701 5.512310 5.553825 6.518092 3.775503 3.259036 4.807755 5.251287 3.941186 4.520465 4.492621 2.982183 5.343815 1.774813 0.000000 3.720276 4.660327 5.211899 5.164368 6.147509 3.678274 3.248449 4.689029 5.180534 4.842474 5.087928 5.316569 3.425749 6.226946 2.188100 1.090786 0.000000 4.646188 6.244823 6.596921 6.924312 7.560155 5.044759 4.637834 5.694359 5.915781 4.023578 4.302895 4.179992 3.560238 4.765936 2.427724 1.476664 2.171116 0.000000 3.684178 4.742243 5.540674 5.190868 6.609668 3.464503 2.658439 4.979917 5.593416 3.709443 5.027568 4.704594 3.182905 5.577788 2.409288 1.464263 2.164724 2.630806 0.000000 5.505285 6.994241 7.279530 7.646731 8.171562 5.907677 5.552526 6.415730 6.567567 5.130989 5.025296 5.072871 4.515857 5.545372 3.332720 2.361408 2.602719 1.206965 3.653071 0.000000 3.395301 3.913172 4.920122 4.190469 5.975640 2.756322 1.774618 4.635489 5.418722 4.279632 5.605771 5.407411 3.434756 6.392112 2.906521 2.361174 2.627170 3.734876 1.223501 4.682281 0.000000 4.631224 5.853608 6.627364 6.305455 7.709688 4.527438 3.718864 5.962463 6.499144 3.496281 5.276889 4.580021 3.832579 5.236470 3.244050 2.347489 3.270602 2.905349 1.321456 3.975351 2.232533 0.000000 4.844352 6.706634 6.985849 7.466670 7.969640 5.412937 5.038091 5.930597 6.055129 3.137038 3.698201 3.200088 3.453005 3.600545 2.709083 2.352407 3.293782 1.336011 3.006970 2.241372 4.172154 2.806586 0.000000 6.051633 8.011731 8.170331 8.815612 9.105124 6.745837 6.433032 7.027423 6.998387 3.946121 4.114987 3.562263 4.568175 3.511502 3.939025 3.665145 4.490672 2.345961 4.398251 2.654482 5.581398 4.041944 1.418594 0.000000 6.292145 8.353540 8.467142 9.194948 9.401118 7.061053 6.781099 7.259818 7.177129 3.576399 3.933714 3.079140 4.721147 2.726984 4.373232 4.365517 5.286651 3.228877 4.862021 3.715045 6.003609 4.326962 2.017148 1.095493 0.000000 6.145397 8.132447 8.140155 8.987470 8.999187 6.957829 6.776901 6.961165 6.810545 4.453365 3.957765 3.771956 4.702332 3.732972 4.063697 3.999759 4.637404 2.625321 4.990969 2.589098 6.121210 4.871601 2.079736 1.099390 1.799474 0.000000 6.898845 8.739309 9.003312 9.469575 9.959219 7.462165 7.038393 7.929267 7.965938 4.838795 5.209613 4.602848 5.483609 4.480097 4.719177 4.058683 4.838022 2.692172 4.742412 2.732614 5.963375 4.256884 2.079039 1.099717 1.805267 1.786624 0.000000 5.108836 6.100938 6.983800 6.437691 8.061204 4.834416 3.974238 6.434848 7.046600 3.798047 5.996666 5.133698 4.497570 5.753335 4.241569 3.644330 4.478789 4.304799 2.329478 5.392393 2.630509 1.419225 4.033637 5.179665 5.242969 6.081120 5.395842 0.000000 6.009276 7.143107 7.968060 7.511036 9.044750 5.854850 5.035706 7.330429 7.865307 4.049795 6.370512 5.302257 5.209419 5.703516 4.982015 4.356120 5.280770 4.712091 3.214142 5.755097 3.695116 2.017941 4.214300 5.131321 5.050531 6.136195 5.233315 1.095283 0.000000 5.539049 6.148177 7.190087 6.300817 8.248481 5.003622 4.038377 6.838212 7.558611 4.804187 6.918959 6.158887 5.194381 6.830612 4.856831 4.069714 4.714208 4.918926 2.659856 5.918491 2.594160 2.083608 4.879978 6.064226 6.230262 6.941254 6.187379 1.099073 1.801674 0.000000 4.497522 5.519351 6.335768 5.913046 7.394211 4.274644 3.536248 5.777540 6.382746 3.228264 5.518570 4.685142 3.978877 5.401766 4.035925 3.908646 4.722177 4.669253 2.609992 5.836801 2.662968 2.060766 4.300128 5.486976 5.433187 6.315650 5.895917 1.099982 1.805297 1.796924 0.000000 2.548589 4.714689 4.282913 5.771370 5.033987 3.835077 4.270468 2.920420 2.568643 2.865213 1.272076 2.440266 1.501801 3.524226 2.254131 3.964209 4.330752 4.098010 4.501628 4.828773 4.887796 5.051412 3.859754 4.598554 4.666238 4.436458 5.637659 5.806723 6.383890 6.593797 5.302365 0.000000 2.606318 4.516466 4.770480 5.348717 5.777319 3.236688 3.120739 3.754584 4.050312 1.269539 2.867242 2.439544 1.503748 3.523649 2.197010 3.276485 4.039011 3.802696 2.913400 4.948283 3.236717 3.085829 3.316790 4.448711 4.364436 4.899461 5.292536 3.412312 3.994964 4.250651 2.751381 2.602941 0.000000 4.655600 6.522337 6.762698 7.300314 7.728987 5.255240 5.012074 5.703038 5.838998 1.105014 3.506614 2.201762 3.406999 2.614012 3.922304 4.574241 5.560877 4.600917 4.102944 5.725699 4.683329 3.545654 3.572841 4.246576 3.696484 4.937007 4.999188 3.535018 3.522417 4.590088 2.982876 3.961305 2.078809 0.000000 4.598772 6.748890 6.181944 7.817835 6.789222 5.891116 6.278558 4.805753 4.187357 3.504875 1.104931 2.204986 3.409445 2.619440 3.994394 5.436767 5.944002 5.042402 6.067046 5.591157 6.678333 6.295179 4.425357 4.543299 4.301530 4.179907 5.634087 7.048092 7.359760 7.991692 6.588984 2.081374 3.960628 4.365488 0.000000 C11H14BN4O5(2) 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 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.3395,.5122,.1103;-4.2656,-.6036,.2377;-4.5072,.6748,.6402;-4.9311,-1.4571,.1577;-5.4206,1.1561,.974;-2.9287,-.6718,-.0832;-2.3626,-1.5065,-.3174;-3.2998,1.3349,.5498;-3.0814,2.292,.8116;.8437,1.1277,-1.7213;.4899,2.8755,.0815;1.379,2.3243,-.9939;-.784,.8821,-.0219;2.4482,2.828,-1.2715;-.2689,.0376,.8232;.5251,-1.5059,1.1935;-.1262,-1.7873,2.0219;1.8207,-.9247,1.5987;.2087,-2.1413,-.0872;2.2607,-1.0184,2.7187;-.9155,-2.5324,-.3705;1.2309,-2.2527,-.9172;2.4195,-.232,.6258;3.6523,.3903,.9508;3.9353,.9774,.0703;3.5377,1.0485,1.8239;4.4198,-.3641,1.1769;.9228,-2.6326,-2.2494;1.8755,-2.6398,-2.7898;.4589,-3.6285,-2.2782;.2354,-1.8926,-2.6852;-.5289,2.2569,.5261;-.1671,.4672,-1.329;1.4113,.8481,-2.6272;.779,3.8745,.4548; 0.3949340 0.2657619 0.2139110 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= 385 385 385 385 385 MxSgAt= 35 MxSgA2= 35. 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 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= 385 385 385 385 385 MxSgAt= 35 MxSgA2= 35. 1 0.7652 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. 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. 10564 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 2.79D-01 8.74D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 5.10D-02 5.65D-02. 102 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 1.51D-03 5.52D-03. 102 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 3.84D-05 1.05D-03. 102 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 6.15D-07 9.01D-05. 102 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 6.67D-09 7.81D-06. 102 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 5.81D-11 5.29D-07. 79 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 4.62D-13 5.38D-08. 23 vectors produced by pass 8 Test12= 4.40D-14 1.00D-09 XBig12= 4.50D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 816 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 216.424 22.841 196.127 -16.516 -7.231 159.678 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 C C C H H N H N H C C C B O H C H C C O O O O C H H H C H H H N N H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 1 1 -0.01261 -0.00060 0.00091 -0.00007 -0.00002 0.00685 -0.00027 0.00755 -0.00022 0.01032 0.01624 -0.01147 0.06170 0.01915 0.00410 0.18199 -0.01002 -0.04003 -0.03640 0.03380 0.02393 0.01144 0.00281 0.00081 0.00002 0.00034 0.00035 -0.00090 0.00003 0.00082 0.00083 -0.01500 -0.01913 -0.00088 -0.00120 -14.18140 -0.66893 1.02232 -0.30067 -0.09701 2.21314 -1.21633 2.43867 -0.99883 11.59977 18.25807 -12.89081 88.49622 -11.61153 18.32758 204.59537 -44.76741 -45.00676 -40.92611 -20.48967 -14.50811 -6.93289 -1.70303 0.90559 0.08077 1.50076 1.55930 -1.01388 0.12243 3.66096 3.72282 -4.84513 -6.18014 -3.94653 -5.38347 -5.06028 -0.23869 0.36479 -0.10729 -0.03462 0.78970 -0.43402 0.87018 -0.35641 4.13909 6.51493 -4.59976 31.57765 -4.14328 6.53974 73.00472 -15.97412 -16.05953 -14.60345 -7.31122 -5.17685 -2.47383 -0.60769 0.32314 0.02882 0.53551 0.55640 -0.36178 0.04369 1.30632 1.32839 -1.72886 -2.20523 -1.40822 -1.92096 -4.73040 -0.22313 0.34101 -0.10029 -0.03236 0.73822 -0.40572 0.81345 -0.33318 3.86927 6.09024 -4.29991 29.51916 -3.87319 6.11342 68.24567 -14.93280 -15.01264 -13.65148 -6.83462 -4.83938 -2.31256 -0.56807 0.30207 0.02694 0.50060 0.52013 -0.33820 0.04084 1.22116 1.24180 -1.61616 -2.06147 -1.31642 -1.79573 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 0.005053 0.000993 -0.001672 0.001393 0.001223 -0.005559 0.005656 -0.014660 -0.000395 0.000741 0.003196 0.006142 -0.026038 -0.048713 -0.015120 -0.109086 -0.004999 0.003220 -0.009814 -0.183689 -0.124805 -0.060414 0.021014 0.002742 0.001423 0.000911 0.002712 -0.002687 -0.001014 -0.001653 -0.001632 0.006397 0.005640 -0.002607 -0.004778 0.006133 -0.002202 -0.002672 -0.000397 -0.000526 -0.014502 -0.001711 -0.016036 0.001693 -0.005235 -0.019846 0.000600 0.007937 0.004409 0.034150 0.421956 -0.011682 -0.008668 0.010885 0.292992 0.250842 0.072543 0.009009 -0.000872 -0.000195 0.000291 -0.001306 -0.001655 -0.001132 0.000332 -0.001712 0.013796 0.006581 -0.001925 0.007171 -0.011187 0.001209 0.004345 -0.000996 -0.000696 0.020061 -0.003945 0.030696 -0.001297 0.004494 0.016650 -0.006743 0.018101 0.044304 -0.019030 -0.312871 0.016681 0.005448 -0.001071 -0.109304 -0.126037 -0.012129 -0.030023 -0.001870 -0.001228 -0.001201 -0.001406 0.004342 0.002146 0.001321 0.003344 -0.020194 -0.012221 0.004532 -0.002392 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 0.002237 -0.000840 -0.000281 0.000538 -0.000878 -0.005653 -0.002388 -0.000970 -0.001380 -0.030878 -0.037549 0.009064 -0.051061 -0.078553 -0.044721 -0.467433 -0.002262 0.022820 -0.000603 -0.025208 -0.059786 -0.033183 -0.024403 0.000977 0.000935 0.002279 0.001003 -0.000648 -0.000544 0.000041 -0.000116 0.050250 0.031471 -0.002097 -0.000042 -0.010711 0.002492 -0.000819 0.000306 -0.000320 0.017489 0.001788 -0.002757 -0.000041 0.032279 0.061649 -0.009631 0.055216 0.092518 0.022528 0.131513 -0.040651 0.013365 0.004077 0.002384 0.016009 0.014852 -0.000447 -0.001085 -0.000448 0.000801 -0.000492 -0.000214 -0.001505 -0.000257 0.000133 -0.055889 -0.036867 -0.002189 0.003023 -0.000043 -0.001412 -0.003149 0.000020 -0.000011 -0.012970 0.002089 -0.008910 0.001151 -0.029669 -0.039333 0.006745 -0.079166 -0.130176 -0.036442 -0.229438 -0.026659 -0.003683 0.008187 0.167753 -0.084410 -0.073123 -0.007853 -0.000906 -0.001114 -0.000183 -0.000442 0.000468 0.001169 0.002834 0.000899 0.055238 0.031240 0.000354 0.002964 0.4474 -0.0424 0.8933 -0.3167 0.9266 0.2026 0.8364 0.3736 -0.4011 -0.0165 0.0054 0.0112 -2.221 0.719 1.501 -0.792 0.257 0.536 -0.741 0.24 0.501 1 C 13 -0.0253 0.9353 0.3529 0.7534 0.2499 -0.6082 0.6571 -0.2504 0.711 -0.0027 -0.0013 0.004 -0.364 -0.174 0.538 -0.13 -0.062 0.192 -0.121 -0.058 0.179 2 C 13 0.2354 0.9017 0.3628 0.9676 -0.2525 -4.0E-4 -0.0913 -0.3511 0.9319 -0.004 -0.0016 0.0056 -0.538 -0.215 0.753 -0.192 -0.077 0.269 -0.18 -0.072 0.251 3 C 13 -0.1437 0.0897 0.9855 -0.2481 0.9608 -0.1237 0.958 0.2623 0.1159 -0.001 -5.0E-4 0.0016 -0.554 -0.287 0.841 -0.198 -0.102 0.3 -0.185 -0.096 0.281 4 H 1 0.3854 0.7824 0.4892 -0.0855 -0.4976 0.8632 0.9188 -0.3745 -0.1248 -0.001 -7.0E-4 0.0016 -0.515 -0.351 0.866 -0.184 -0.125 0.309 -0.172 -0.117 0.289 5 H 1 -0.0313 0.9439 0.3288 0.9027 0.1679 -0.3962 0.4292 -0.2844 0.8573 -0.0188 -0.0143 0.0331 -0.726 -0.551 1.277 -0.259 -0.197 0.456 -0.242 -0.184 0.426 6 N 14 -0.2372 -0.5412 0.8068 0.1402 0.8027 0.5797 0.9613 -0.2506 0.1146 -0.0059 -6.0E-4 0.0065 -3.133 -0.331 3.464 -1.118 -0.118 1.236 -1.045 -0.11 1.155 7 H 1 0.384 0.9044 0.1861 0.9218 -0.3872 -0.0203 -0.0538 -0.1794 0.9823 -0.0183 -0.0142 0.0325 -0.705 -0.547 1.252 -0.252 -0.195 0.447 -0.235 -0.183 0.418 8 N 14 -0.3689 -0.414 0.8322 0.8389 0.2373 0.4899 -0.4003 0.8788 0.2597 -0.0019 -8.0E-4 0.0027 -0.988 -0.432 1.42 -0.353 -0.154 0.507 -0.33 -0.144 0.474 9 H 1 0.6508 0.7583 0.0395 -0.4803 0.3708 0.7949 0.5881 -0.5363 0.6054 -0.0333 -0.0288 0.0621 -4.466 -3.871 8.337 -1.593 -1.381 2.975 -1.49 -1.291 2.781 10 C 13 0.7835 0.188 -0.5923 0.1232 0.8872 0.4446 0.6091 -0.4213 0.672 -0.0524 -0.0448 0.0972 -7.034 -6.007 13.041 -2.51 -2.144 4.653 -2.346 -2.004 4.35 11 C 13 0.4792 -0.5 0.7214 -0.2054 0.7351 0.646 0.8534 0.4577 -0.2495 -0.0178 0.004 0.0138 -2.391 0.536 1.855 -0.853 0.191 0.662 -0.797 0.179 0.619 12 C 13 -0.1117 0.6876 0.7174 0.8926 0.3867 -0.2317 0.4368 -0.6145 0.657 -0.0664 -0.0625 0.1289 -11.364 -10.699 22.063 -4.055 -3.818 7.873 -3.79 -3.569 7.359 13 B 11 -0.2215 0.6694 0.7091 0.8794 0.4514 -0.1514 0.4214 -0.59 0.6887 -0.1075 -0.105 0.2125 7.778 7.595 -15.373 2.775 2.71 -5.485 2.594 2.533 -5.128 14 O 17 0.8827 0.4349 -0.1781 -0.0334 0.4362 0.8992 -0.4687 0.7878 -0.3996 -0.0417 -0.0375 0.0792 -22.248 -20.032 42.28 -7.939 -7.148 15.087 -7.421 -6.682 14.103 15 H 1 0.7401 0.5434 0.3962 -0.4627 -0.0161 0.8864 -0.4881 0.8393 -0.2395 -0.3819 -0.3773 0.7592 -51.248 -50.635 101.884 -18.287 -18.068 36.355 -17.095 -16.89 33.985 16 C 13 0.6176 0.5009 0.6064 -0.5794 0.8111 -0.0799 -0.5319 -0.3019 0.7912 -0.0467 -0.0074 0.0542 -24.941 -3.969 28.91 -8.899 -1.416 10.316 -8.319 -1.324 9.643 17 H 1 -0.6208 0.7202 0.3096 -0.168 -0.508 0.8448 0.7658 0.4725 0.4363 -0.0299 0.005 0.0249 -4.015 0.672 3.343 -1.433 0.24 1.193 -1.339 0.224 1.115 18 C 13 0.8685 0.1864 -0.4594 0.4928 -0.4256 0.7589 0.0541 0.8855 0.4615 -0.0121 -0.003 0.0151 -1.624 -0.405 2.028 -0.579 -0.144 0.724 -0.542 -0.135 0.677 19 C 13 0.8821 0.1948 -0.4288 0.4691 -0.2812 0.8372 -0.0425 0.9397 0.3395 -0.1904 -0.1643 0.3547 13.778 11.89 -25.669 4.916 4.243 -9.159 4.596 3.966 -8.562 20 O 17 -0.2769 0.1602 0.9474 0.9489 0.2011 0.2433 -0.1516 0.9664 -0.2077 -0.145 -0.1334 0.2784 10.491 9.651 -20.142 3.744 3.444 -7.187 3.5 3.219 -6.719 21 O 17 0.9505 0.2862 0.1208 -0.2421 0.4388 0.8654 -0.1947 0.8518 -0.4864 -0.0685 -0.0534 0.1219 4.958 3.861 -8.819 1.769 1.378 -3.147 1.654 1.288 -2.942 22 O 17 0.1261 0.2573 0.9581 0.6126 0.7395 -0.2792 0.7803 -0.6221 0.0644 -0.0322 -0.0082 0.0404 2.329 0.596 -2.926 0.831 0.213 -1.044 0.777 0.199 -0.976 23 O 17 0.1016 0.4471 0.8887 -0.3487 0.8526 -0.3892 0.9317 0.2704 -0.2425 -0.0024 -9.0E-4 0.0033 -0.329 -0.115 0.444 -0.117 -0.041 0.158 -0.11 -0.038 0.148 24 C 13 -0.0426 0.5526 0.8323 -0.5442 0.6858 -0.4832 0.8378 0.4736 -0.2716 -0.0019 -2.0E-4 0.0021 -1.038 -0.081 1.119 -0.37 -0.029 0.399 -0.346 -0.027 0.373 25 H 1 -0.5756 0.575 0.5814 0.3044 -0.5092 0.805 0.759 0.6404 0.118 -0.0022 -8.0E-4 0.003 -1.161 -0.418 1.578 -0.414 -0.149 0.563 -0.387 -0.139 0.526 26 H 1 -0.0911 0.7395 0.6669 0.2542 -0.6303 0.7336 0.9628 0.2364 -0.1306 -0.0018 -0.0012 0.003 -0.976 -0.638 1.614 -0.348 -0.228 0.576 -0.326 -0.213 0.538 27 H 1 0.9007 0.4345 -0.0014 -0.4329 0.897 -0.0894 -0.0376 0.0811 0.996 -0.003 -0.0014 0.0044 -0.402 -0.186 0.589 -0.144 -0.067 0.21 -0.134 -0.062 0.196 28 C 13 0.8728 0.4405 0.2103 -0.3301 0.85 -0.4105 -0.3596 0.2888 0.8873 -0.0017 -0.0015 0.0031 -0.881 -0.792 1.673 -0.314 -0.283 0.597 -0.294 -0.264 0.558 29 H 1 -0.3829 0.6999 -0.603 0.9233 0.3124 -0.2237 -0.0318 0.6423 0.7658 -0.0021 -0.0016 0.0037 -1.137 -0.841 1.979 -0.406 -0.3 0.706 -0.379 -0.281 0.66 30 H 1 0.4197 0.893 -0.1627 0.9074 -0.4171 0.0517 0.0217 0.1693 0.9853 -0.0019 -0.0016 0.0035 -1.03 -0.838 1.868 -0.368 -0.299 0.667 -0.344 -0.28 0.623 31 H 1 0.5434 -0.5178 0.6608 -0.5828 0.3338 0.7409 0.6042 0.7877 0.1203 -0.1094 0.0487 0.0608 -4.221 1.877 2.344 -1.506 0.67 0.836 -1.408 0.626 0.782 32 N 14 0.5521 -0.5121 0.6579 -0.2401 0.658 0.7137 0.7984 0.552 -0.2404 -0.0675 0.029 0.0385 -2.603 1.118 1.485 -0.929 0.399 0.53 -0.868 0.373 0.495 33 N 14 0.7901 0.5901 0.1659 -0.5357 0.7962 -0.2812 -0.298 0.1333 0.9452 -0.0046 -6.0E-4 0.0053 -2.472 -0.341 2.813 -0.882 -0.122 1.004 -0.825 -0.114 0.938 34 H 1 -2.72290665e+00 -3.81310897e-01 -3.89112370e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 6 6 6 1 1 7 1 7 1 6 6 6 5 8 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 7 1 1 0.001968048 -0.000353200 0.000468228 -0.000536128 0.000058024 0.000092886 -0.000685579 -0.000118688 -0.000019710 -0.000059528 0.000065959 0.000050407 -0.000082990 -0.000094645 -0.000015458 -0.001108502 -0.000235687 -0.000256131 0.000613957 0.000611450 0.000055199 -0.000920261 0.000200049 -0.000012483 0.001132509 -0.000805232 0.000071652 -0.013242017 0.009652376 0.011103646 -0.011952207 -0.016248605 -0.002458187 -0.016256180 -0.002675914 0.003649157 0.003426733 0.000257043 -0.000875920 0.009979225 0.001536551 -0.001828522 -0.001156098 -0.001750799 0.001982651 0.000401115 0.000250552 -0.002607997 0.000277094 -0.000290229 -0.000163007 -0.003431406 -0.000670001 -0.002227600 -0.001422239 0.005792542 0.004486993 0.001928990 0.000479010 0.002522717 -0.000761756 -0.002480849 -0.000994269 0.002438838 -0.004026548 -0.003837249 0.002751238 -0.000734310 0.001004210 -0.002385331 -0.000504647 -0.000537584 -0.000339513 0.000536024 -0.000096815 0.000174323 -0.000014080 0.000018812 0.000221572 -0.000189433 0.000447208 -0.000460765 0.003351795 0.002763081 0.000435284 -0.001234853 0.000418188 0.000250525 -0.000269161 -0.000658428 -0.000545100 0.000659407 0.000238513 -0.002459340 -0.001268166 -0.000777500 -0.002486657 0.000692243 0.001720340 0.017630918 -0.009400178 -0.016095539 0.016661227 0.019222201 0.002368508 0.019222201 0.005097075 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7648 0.7647 0.7649 0.7647 0.7654 0.7656 0.7648 0.7651 0.7649 0.7648 open 1 1 1 -1046.45637096071 -1046.45640675726 -0.000035796553 -1046.45640903796 -0.000002280699 -1046.45640918458 -0.000000146625 -1046.45640928205 -0.000000097464 -1046.45640928594 -0.000000003897 -1046.45640928768 -0.000000001734 -1046.45640928790 -0.000000000225 -1046.45640928801 -0.000000000107 -1046.45640928807 -0.000000000058 -1046.45640928808 -0.000000000013 -1046.45640928809 -0.000000000014 -1046.45640929 12 0.7649 1.036961579360e+03 -5.934137287346e+03 2.105226503453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572558032 LenY= 1572409366 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7649 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 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 C C C H H N H N H C C C B O H C H C C O O O O C H H H C H H H N N H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 1 1 -0.01251 -0.00056 0.00089 -0.00007 -0.00003 0.00626 -0.00027 0.00732 -0.00022 0.01048 0.01575 -0.01144 0.06268 0.01931 0.00478 0.17742 -0.01002 -0.04070 -0.03683 0.03306 0.02493 0.01084 -0.00024 0.00021 0.00001 0.00040 0.00044 -0.00071 -0.00000 0.00070 0.00098 -0.01393 -0.01858 -0.00089 -0.00117 -14.05955 -0.63178 0.99819 -0.31839 -0.11324 2.02115 -1.18844 2.36425 -1.00559 11.78379 17.70722 -12.85523 89.91111 -11.70587 21.37668 199.45337 -44.78647 -45.75943 -41.40757 -20.03799 -15.11461 -6.57202 0.14483 0.23658 0.03058 1.79418 1.95165 -0.80308 -0.01318 3.13838 4.37589 -4.50162 -6.00227 -3.96916 -5.23540 -5.01680 -0.22543 0.35618 -0.11361 -0.04041 0.72120 -0.42407 0.84362 -0.35882 4.20475 6.31838 -4.58707 32.08252 -4.17695 7.62773 71.16992 -15.98093 -16.32810 -14.77525 -7.15005 -5.39327 -2.34506 0.05168 0.08442 0.01091 0.64021 0.69640 -0.28656 -0.00470 1.11985 1.56143 -1.60629 -2.14176 -1.41629 -1.86812 -4.68976 -0.21074 0.33296 -0.10620 -0.03777 0.67418 -0.39642 0.78863 -0.33543 3.93065 5.90649 -4.28804 29.99112 -3.90466 7.13049 66.53048 -14.93916 -15.26370 -13.81208 -6.68396 -5.04169 -2.19219 0.04831 0.07891 0.01020 0.59847 0.65100 -0.26788 -0.00440 1.04685 1.45964 -1.50158 -2.00214 -1.32397 -1.74634 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 0.004867 0.000824 -0.001669 0.001421 0.001169 -0.005354 0.005545 -0.014773 -0.000412 0.003021 0.004118 0.006475 -0.025736 -0.052296 -0.018830 -0.128397 -0.003156 0.004356 -0.009571 -0.177204 -0.130321 -0.059411 0.018591 0.002621 0.001430 0.000858 0.002706 -0.002871 -0.001018 -0.001617 -0.001716 0.004157 0.001942 -0.002048 -0.004107 0.005989 -0.002198 -0.002446 -0.000425 -0.000484 -0.012761 -0.001745 -0.015215 0.001675 -0.004562 -0.018682 -0.000034 0.009424 0.015106 0.037456 0.445926 -0.010870 -0.012291 0.009915 0.309144 0.266123 0.080130 0.010014 -0.000733 -0.000208 0.000322 -0.001292 -0.001683 -0.001162 -0.000108 -0.001692 0.015160 0.006964 -0.002166 0.006768 -0.010855 0.001373 0.004115 -0.000996 -0.000685 0.018115 -0.003799 0.029988 -0.001263 0.001541 0.014564 -0.006440 0.016312 0.037190 -0.018626 -0.317530 0.014026 0.007936 -0.000344 -0.131940 -0.135802 -0.020719 -0.028605 -0.001888 -0.001223 -0.001180 -0.001415 0.004554 0.002181 0.001725 0.003409 -0.019317 -0.008906 0.004215 -0.002661 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 0.002709 -0.000993 -0.000368 0.000505 -0.000911 -0.006722 -0.002656 -0.001269 -0.001322 -0.031810 -0.035957 0.009754 -0.050734 -0.079987 -0.042021 -0.457615 -0.001262 0.022925 0.000371 -0.071232 -0.061346 -0.029420 -0.025682 0.000865 0.001024 0.002373 0.000991 -0.000656 -0.000511 0.000166 -0.000179 0.048506 0.032971 -0.001682 0.000679 -0.010586 0.002493 -0.000718 0.000313 -0.000366 0.017070 0.001907 -0.001250 0.000033 0.031379 0.058571 -0.009906 0.054014 0.087711 0.020645 0.122654 -0.041545 0.012121 0.003781 -0.012103 0.014421 0.010406 0.000009 -0.001016 -0.000424 0.000761 -0.000319 -0.000274 -0.001535 -0.000141 0.000033 -0.054558 -0.038407 -0.002446 0.002666 0.000730 -0.001643 -0.003280 0.000022 0.000021 -0.014498 0.002058 -0.010669 0.001203 -0.028169 -0.036768 0.007976 -0.078130 -0.133228 -0.037161 -0.225774 -0.026395 -0.002366 0.010287 0.140087 -0.075751 -0.064162 -0.006637 -0.000805 -0.001049 -0.000148 -0.000392 -0.000177 0.001075 0.002785 0.000502 0.052142 0.030199 -0.000047 0.002324 0.4537 -0.084 0.8872 -0.312 0.9175 0.2465 0.8348 0.3887 -0.39 -0.0163 0.0053 0.0111 -2.192 0.706 1.486 -0.782 0.252 0.53 -0.731 0.236 0.496 1 C 13 0.0087 0.9333 0.359 0.7799 0.2184 -0.5866 0.6259 -0.285 0.7259 -0.0028 -0.0013 0.0042 -0.381 -0.178 0.559 -0.136 -0.064 0.2 -0.127 -0.059 0.187 2 C 13 0.2612 0.8862 0.3827 0.9625 -0.2691 -0.0338 -0.073 -0.3772 0.9233 -0.004 -0.0015 0.0055 -0.533 -0.207 0.74 -0.19 -0.074 0.264 -0.178 -0.069 0.247 3 C 13 -0.1421 0.0806 0.9866 -0.23 0.9667 -0.1122 0.9628 0.2429 0.1188 -0.001 -5.0E-4 0.0016 -0.555 -0.292 0.847 -0.198 -0.104 0.302 -0.185 -0.097 0.282 4 H 1 0.4127 0.7677 0.4902 -0.0798 -0.5056 0.8591 0.9074 -0.3936 -0.1474 -0.001 -7.0E-4 0.0016 -0.513 -0.354 0.866 -0.183 -0.126 0.309 -0.171 -0.118 0.289 5 H 1 -0.0066 0.9287 0.3708 0.9008 0.1665 -0.4011 0.4343 -0.3313 0.8376 -0.0185 -0.0142 0.0327 -0.714 -0.548 1.261 -0.255 -0.195 0.45 -0.238 -0.183 0.421 6 N 14 -0.261 -0.5583 0.7875 0.1492 0.7827 0.6043 0.9537 -0.2752 0.121 -0.0059 -7.0E-4 0.0066 -3.143 -0.354 3.496 -1.121 -0.126 1.248 -1.048 -0.118 1.166 7 H 1 0.3991 0.893 0.2078 0.9167 -0.3936 -0.0692 -0.02 -0.2181 0.9757 -0.0183 -0.0141 0.0324 -0.704 -0.545 1.25 -0.251 -0.195 0.446 -0.235 -0.182 0.417 8 N 14 -0.3926 -0.4207 0.8178 0.8364 0.2065 0.5078 -0.3825 0.8834 0.2708 -0.0019 -7.0E-4 0.0026 -1.013 -0.383 1.396 -0.361 -0.137 0.498 -0.338 -0.128 0.466 9 H 1 0.6462 0.7623 0.0348 -0.4593 0.3522 0.8155 0.6094 -0.543 0.5778 -0.0328 -0.0283 0.0611 -4.403 -3.797 8.201 -1.571 -1.355 2.926 -1.469 -1.267 2.735 10 C 13 0.778 0.1921 -0.5982 0.124 0.8864 0.446 0.6159 -0.4212 0.6657 -0.0498 -0.0422 0.092 -6.683 -5.665 12.348 -2.385 -2.021 4.406 -2.229 -1.89 4.119 11 C 13 0.4733 -0.5331 0.7013 -0.1915 0.7148 0.6726 0.8598 0.4526 -0.2363 -0.0192 0.0049 0.0143 -2.575 0.652 1.923 -0.919 0.233 0.686 -0.859 0.217 0.641 12 C 13 -0.1468 0.6649 0.7324 0.8877 0.4153 -0.199 0.4365 -0.6209 0.6511 -0.0654 -0.0616 0.127 -11.204 -10.543 21.748 -3.998 -3.762 7.76 -3.737 -3.517 7.254 13 B 11 -0.2023 0.6567 0.7265 0.8901 0.4327 -0.1433 0.4085 -0.6177 0.672 -0.1077 -0.1053 0.213 7.79 7.62 -15.409 2.78 2.719 -5.498 2.598 2.542 -5.14 14 O 17 0.8998 0.412 -0.1437 -0.0493 0.4231 0.9048 -0.4335 0.807 -0.401 -0.0414 -0.0371 0.0785 -22.071 -19.809 41.879 -7.875 -7.068 14.944 -7.362 -6.607 13.969 15 H 1 0.7277 0.523 0.4439 -0.4992 -0.0401 0.8656 -0.4704 0.8514 -0.2319 -0.3825 -0.3778 0.7603 -51.322 -50.699 102.021 -18.313 -18.091 36.403 -17.119 -16.911 34.03 16 C 13 0.6113 0.4826 0.6272 -0.5642 0.8215 -0.0821 -0.5549 -0.3037 0.7745 -0.0468 -0.0074 0.0541 -24.957 -3.93 28.887 -8.905 -1.402 10.307 -8.325 -1.311 9.636 17 H 1 -0.5898 0.7731 0.2336 -0.2673 -0.4598 0.8468 0.762 0.437 0.4779 -0.0305 0.0054 0.0251 -4.092 0.724 3.368 -1.46 0.258 1.202 -1.365 0.241 1.124 18 C 13 0.8497 0.2153 -0.4813 0.5196 -0.4967 0.6951 0.0894 0.8408 0.5339 -0.0116 -0.0049 0.0165 -1.559 -0.653 2.212 -0.556 -0.233 0.789 -0.52 -0.218 0.738 19 C 13 0.9012 0.2312 -0.3665 0.4125 -0.199 0.8889 -0.1326 0.9523 0.2747 -0.1906 -0.1689 0.3595 13.789 12.223 -26.011 4.92 4.361 -9.282 4.599 4.077 -8.676 20 O 17 -0.2782 0.132 0.9514 0.949 0.1907 0.251 -0.1483 0.9727 -0.1783 -0.1505 -0.1388 0.2894 10.892 10.046 -20.938 3.887 3.585 -7.471 3.633 3.351 -6.984 21 O 17 0.9558 0.2563 0.1444 -0.2376 0.3833 0.8925 -0.1734 0.8874 -0.4272 -0.0657 -0.051 0.1168 4.756 3.693 -8.449 1.697 1.318 -3.015 1.586 1.232 -2.818 22 O 17 0.1253 0.2387 0.963 0.6404 0.7218 -0.2623 0.7577 -0.6496 0.0624 -0.0302 -0.0104 0.0406 2.189 0.75 -2.938 0.781 0.267 -1.049 0.73 0.25 -0.98 23 O 17 0.1189 0.3883 0.9138 -0.3273 0.8842 -0.3332 0.9374 0.2595 -0.2322 -0.0024 -7.0E-4 0.0031 -0.317 -0.101 0.418 -0.113 -0.036 0.149 -0.106 -0.034 0.139 24 C 13 -0.0655 0.5558 0.8287 -0.5392 0.6791 -0.4981 0.8396 0.4795 -0.2552 -0.0019 -3.0E-4 0.0021 -1.01 -0.134 1.144 -0.36 -0.048 0.408 -0.337 -0.045 0.382 25 H 1 0.5975 -0.5957 -0.5367 0.2824 -0.4701 0.8362 0.7505 0.6512 0.1127 -0.0022 -8.0E-4 0.003 -1.169 -0.448 1.618 -0.417 -0.16 0.577 -0.39 -0.15 0.54 26 H 1 -0.116 0.7406 0.6619 0.2218 -0.6302 0.744 0.9682 0.2331 -0.0912 -0.0018 -0.0012 0.003 -0.959 -0.628 1.587 -0.342 -0.224 0.566 -0.32 -0.21 0.529 27 H 1 0.9128 0.4063 0.0417 -0.407 0.9134 0.0084 -0.0346 -0.0247 0.9991 -0.0032 -0.0014 0.0046 -0.426 -0.187 0.613 -0.152 -0.067 0.219 -0.142 -0.062 0.204 28 C 13 0.8953 0.3652 0.2553 -0.2578 0.8918 -0.3718 -0.3634 0.267 0.8925 -0.0017 -0.0015 0.0031 -0.888 -0.781 1.669 -0.317 -0.279 0.595 -0.296 -0.26 0.557 29 H 1 -0.3471 0.7592 -0.5506 0.9378 0.283 -0.201 -0.0032 0.5861 0.8102 -0.0022 -0.0015 0.0037 -1.176 -0.82 1.996 -0.42 -0.293 0.712 -0.392 -0.273 0.666 30 H 1 0.6824 0.7273 -0.0729 0.731 -0.6794 0.064 0.003 0.0969 0.9953 -0.0019 -0.0015 0.0035 -1.019 -0.826 1.845 -0.364 -0.295 0.658 -0.34 -0.275 0.615 31 H 1 0.5538 -0.5083 0.6595 -0.5921 0.3164 0.7412 0.5854 0.8009 0.1257 -0.1053 0.0465 0.0588 -4.062 1.795 2.268 -1.45 0.64 0.809 -1.355 0.599 0.756 32 N 14 0.5833 -0.5083 0.6335 -0.1909 0.6723 0.7153 0.7895 0.5382 -0.2951 -0.0685 0.0297 0.0388 -2.642 1.147 1.495 -0.943 0.409 0.534 -0.881 0.382 0.499 33 N 14 0.7468 0.6273 0.221 -0.5726 0.7754 -0.2663 -0.3384 0.0723 0.9382 -0.0042 -9.0E-4 0.0051 -2.233 -0.484 2.717 -0.797 -0.173 0.97 -0.745 -0.162 0.906 34 H 1 PT33473.600S 2024-09-26T18:36:55.000 -19.30579 -19.29486 -19.25050 -19.24687 -19.23645 -14.54282 -14.52913 -14.42246 -14.41824 -10.43817 -10.42292 -10.38597 -10.37464 -10.37375 -10.37286 -10.34986 -10.34182 -10.33663 -10.33363 -10.33036 -6.83911 -1.21207 -1.19622 -1.17533 -1.13118 -1.11285 -1.10237 -1.03297 -1.00567 -0.95948 -0.89679 -0.89071 -0.82196 -0.78964 -0.77771 -0.76813 -0.75101 -0.70148 -0.69943 -0.67678 -0.65291 -0.64875 -0.62834 -0.62055 -0.59583 -0.58771 -0.58543 -0.57484 -0.56852 -0.56675 -0.56447 -0.55336 -0.54984 -0.53922 -0.52587 -0.51660 -0.50566 -0.50245 -0.49143 -0.49020 -0.47089 -0.45803 -0.44853 -0.44755 -0.43910 -0.43135 -0.40050 -0.39540 -0.38794 -0.38206 -0.38064 -0.37451 -0.36846 -0.36044 -0.35187 -0.27872 -0.27664 -0.00361 0.05705 0.06532 0.07089 0.07777 0.12439 0.14300 0.15522 0.15977 0.16564 0.17064 0.17776 0.18124 0.20223 0.20733 0.21284 0.21530 0.21997 0.22683 0.23042 0.23466 0.24146 0.24643 0.25903 0.27636 0.28343 0.29547 0.30044 0.32259 0.32573 0.33350 0.35928 0.36161 0.37530 0.38222 0.39931 0.40834 0.41205 0.42045 0.43425 0.43599 0.45451 0.48060 0.49749 0.50258 0.50804 0.51026 0.52260 0.52737 0.53294 0.53908 0.54957 0.56088 0.56408 0.57528 0.58187 0.58663 0.59700 0.60976 0.61245 0.61872 0.63763 0.64549 0.65683 0.66467 0.68127 0.68318 0.69579 0.70151 0.71114 0.71403 0.72325 0.72754 0.72941 0.73547 0.73819 0.74299 0.74861 0.75653 0.75958 0.76409 0.76763 0.77657 0.77851 0.78230 0.79084 0.79697 0.80668 0.81474 0.82160 0.82468 0.83642 0.84836 0.86461 0.88410 0.89497 0.90792 0.91605 0.92217 0.93486 0.95412 0.96495 0.97412 0.98870 1.02697 1.04638 1.05620 1.06618 1.08416 1.09240 1.09931 1.11198 1.12683 1.13192 1.15284 1.16355 1.16788 1.17704 1.18545 1.19344 1.21205 1.22249 1.22976 1.23778 1.24245 1.24572 1.27024 1.27301 1.29095 1.30554 1.31499 1.32923 1.34535 1.35163 1.36955 1.37837 1.39214 1.41394 1.42791 1.43518 1.43910 1.45911 1.47719 1.48261 1.51005 1.52056 1.52322 1.53025 1.54946 1.58263 1.59004 1.60074 1.60347 1.60863 1.64545 1.65880 1.66366 1.68496 1.68790 1.69075 1.69960 1.70946 1.74270 1.74790 1.76198 1.77524 1.79969 1.81179 1.81610 1.82408 1.83299 1.84402 1.85722 1.86729 1.86866 1.87992 1.88431 1.89030 1.89404 1.89725 1.93392 1.93770 1.94690 1.96336 1.96856 1.97580 1.98367 1.99560 2.00155 2.00690 2.01211 2.02105 2.03704 2.04809 2.05623 2.06893 2.08302 2.09111 2.09952 2.10762 2.12476 2.15297 2.19325 2.21369 2.22410 2.23844 2.24573 2.25130 2.26643 2.28307 2.30473 2.32309 2.33643 2.36534 2.39359 2.40617 2.41267 2.42323 2.42686 2.43815 2.44136 2.46104 2.50064 2.50815 2.52094 2.52798 2.54318 2.56664 2.60426 2.61413 2.62572 2.63451 2.64865 2.68497 2.70997 2.72977 2.73699 2.75590 2.76001 2.76403 2.76719 2.78127 2.79443 2.80279 2.81384 2.82145 2.82369 2.84205 2.88304 2.89626 2.90459 2.91667 2.91876 2.93330 2.95756 2.96507 2.97938 2.98955 2.99386 3.01188 3.03187 3.06832 3.08122 3.12032 3.13820 3.18241 3.19154 3.20769 3.23442 3.25631 3.27205 3.28032 3.30034 3.32348 3.33123 3.43358 3.49528 3.54002 3.55700 3.56189 3.61860 3.68477 3.69835 3.74317 3.74764 3.77046 3.78802 -19.30506 -19.29466 -19.24880 -19.24558 -19.23434 -14.54253 -14.52885 -14.42338 -14.41902 -10.43868 -10.42371 -10.38625 -10.37458 -10.37408 -10.37283 -10.34987 -10.34183 -10.33262 -10.32969 -10.32800 -6.83695 -1.21018 -1.19501 -1.17497 -1.12874 -1.10967 -1.09899 -1.03232 -1.00551 -0.96008 -0.89640 -0.87544 -0.82107 -0.78090 -0.77684 -0.76594 -0.75070 -0.70002 -0.69808 -0.67289 -0.65102 -0.64660 -0.62558 -0.61983 -0.58931 -0.58537 -0.58334 -0.57414 -0.56628 -0.56483 -0.56220 -0.55286 -0.54860 -0.53573 -0.52393 -0.51111 -0.50197 -0.49497 -0.48956 -0.48484 -0.46567 -0.45283 -0.44607 -0.44180 -0.43703 -0.42938 -0.39877 -0.38898 -0.38344 -0.37654 -0.37440 -0.37268 -0.36490 -0.35357 -0.33741 -0.27884 -0.05629 0.00671 0.06051 0.06983 0.07260 0.08751 0.12502 0.15487 0.15813 0.16020 0.16843 0.17115 0.18161 0.18829 0.20319 0.20875 0.21365 0.21584 0.22087 0.22736 0.23186 0.23555 0.24279 0.24801 0.26010 0.27719 0.28443 0.29594 0.30309 0.32371 0.32790 0.33722 0.36161 0.36347 0.37834 0.38767 0.40157 0.40997 0.41563 0.42154 0.43585 0.43905 0.45976 0.48652 0.50147 0.50399 0.50966 0.51101 0.52366 0.52813 0.53337 0.53969 0.55196 0.56168 0.56522 0.57832 0.58264 0.59122 0.59848 0.61145 0.61288 0.62198 0.63858 0.64682 0.65859 0.66708 0.68242 0.68527 0.69685 0.70252 0.71188 0.71848 0.72513 0.72836 0.73284 0.73647 0.73935 0.74392 0.75037 0.75780 0.76132 0.76600 0.77209 0.77816 0.77951 0.78547 0.79199 0.79991 0.80728 0.81625 0.82261 0.82705 0.83949 0.84979 0.86618 0.88562 0.89567 0.90940 0.91737 0.92338 0.93614 0.95513 0.96606 0.97829 0.99038 1.02921 1.04710 1.05802 1.06900 1.08428 1.09332 1.10017 1.11313 1.12800 1.13399 1.15480 1.16484 1.17015 1.17887 1.18913 1.19586 1.21337 1.22353 1.23116 1.23931 1.24432 1.24749 1.27158 1.27444 1.29254 1.30773 1.31654 1.33120 1.34769 1.35331 1.37107 1.38593 1.39512 1.41711 1.42990 1.43657 1.44155 1.46160 1.47876 1.48704 1.51415 1.52464 1.52572 1.53184 1.55182 1.58364 1.59106 1.60171 1.60478 1.60946 1.64830 1.65985 1.66469 1.68676 1.68908 1.69317 1.70136 1.71161 1.74434 1.74974 1.76416 1.77631 1.80037 1.81248 1.81691 1.83093 1.83494 1.84551 1.85837 1.86974 1.87156 1.88155 1.88478 1.89132 1.89510 1.89946 1.93460 1.93897 1.94868 1.96529 1.97267 1.97713 1.98797 1.99613 2.00241 2.00752 2.01585 2.02334 2.03912 2.04960 2.05949 2.06999 2.08565 2.09270 2.10079 2.10889 2.12598 2.15437 2.20101 2.21502 2.22628 2.23975 2.24741 2.25279 2.26962 2.29312 2.30539 2.33311 2.34068 2.36598 2.39767 2.40700 2.41313 2.42737 2.43062 2.43986 2.44341 2.46238 2.50304 2.51035 2.52231 2.52802 2.54452 2.56957 2.60503 2.61454 2.63039 2.64049 2.65050 2.69368 2.71316 2.73057 2.74259 2.75705 2.76082 2.76471 2.76992 2.78464 2.79841 2.80660 2.81540 2.82301 2.82513 2.84396 2.88862 2.89689 2.90514 2.91757 2.91999 2.93392 2.95874 2.96646 2.98012 2.99113 2.99432 3.01403 3.03418 3.07045 3.08302 3.12119 3.13938 3.18297 3.19432 3.20795 3.23690 3.25713 3.27340 3.28198 3.30239 3.32687 3.33482 3.43383 3.49617 3.54101 3.55861 3.56289 3.61911 3.68536 3.69877 3.74536 3.74904 3.77178 3.79017 2-A. -2.70708342e+00 -2.74351635e-01 -3.69881155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8807 -0.6973 -0.9401 6.9796 -93.6123 -120.7228 -126.8633 -8.4333 -8.0944 9.4210 20.1205 -6.9900 -13.1305 -8.4333 -8.0944 9.4210 -111.2770 -24.4766 -43.3882 -29.3000 -2.5948 24.9184 -8.8735 -11.4040 0.6685 18.7008 -3058.2415 -2220.5748 -1198.0759 -82.4794 -76.2178 -110.3798 71.2843 -86.0392 70.5036 -981.0571 -887.9932 -543.4580 109.7295 4.1125 -0.5310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1046.4564093 0.76486 0. 0.750168 8.689E-9 2.109E-6 10.8463766,1.8226077,-12.6689843,-11.4120241,-0.1282825,5.1617741 C01 [X(C11H14B1N4O5)] -2.6437732 0.3353202 -0.6621219 -0.000001221 -0.000000165 0.000003772 -0.000000593 -0.000000876 0.000001363 0.000000054 0.000001890 0.000001395 -0.000000026 0.000000481 0.000001321 0.000000402 0.000000560 0.000001619 -0.000000310 -0.000000305 -0.000004726 -0.000000063 0.000001325 0.000008685 0.000001264 -0.000000182 0.000000951 0.000001038 0.000000617 0.000000289 0.000000755 -0.000000636 -0.000004519 0.000002538 0.000003149 0.000000285 -0.000000678 0.000000132 -0.000000449 0.000005599 -0.000000618 -0.000000077 -0.000000675 0.000000288 -0.000001504 -0.000010127 -0.000000621 -0.000000725 0.000003235 0.000000162 -0.000001470 0.000000398 0.000000366 -0.000000243 0.000001185 -0.000001628 0.000000566 -0.000005046 -0.000000766 0.000002757 0.000001032 -0.000000904 -0.000001015 0.000004910 -0.000000134 -0.000002259 -0.000000017 -0.000000225 -0.000000819 -0.000000737 0.000000017 -0.000000333 0.000000646 -0.000001770 -0.000000966 0.000000173 -0.000001146 -0.000001214 0.000000559 -0.000000251 -0.000001165 0.000000452 -0.000000583 -0.000000721 -0.000000791 -0.000000337 -0.000001010 -0.000000944 -0.000000412 -0.000000411 -0.000001015 -0.000000055 0.000000186 -0.000000290 -0.000000254 0.000000631 0.000001876 0.000000208 -0.000000066 0.000000078 0.000004912 -0.000001774 -0.000002446 0.000001332 0.000002266 -0.000001217 -0.000003572 -0.000000618 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.4299,.8178,-.0799;-4.5861,.2533,-.0225;-4.5135,1.6037,.1381;-5.4446,-.41,-.0497;-5.2913,2.3482,.2726;-3.2932,-.1997,-.1562;-2.9505,-1.1764,-.1812;-3.1714,1.9183,.098;-2.73,2.8238,.2302;.9414,.2806,-1.567;.9158,2.3656,-.1242;1.7125,1.4227,-.9768;-.8265,.763,-.0707;2.8957,1.5875,-1.1929;-.6237,-.0097,.9562;-.2987,-1.6043,1.6645;-1.0667,-1.5578,2.4377;1.0668,-1.2943,2.1334;-.666,-2.3693,.4712;1.3734,-1.2832,3.3008;-1.8265,-2.5178,.1132;.3548,-2.8809,-.194;1.9048,-.9635,1.1469;3.2273,-.6139,1.5227;3.7263,-.2887,.6034;3.2198,.2028,2.2586;3.7471,-1.4781,1.9613;.0672,-3.4144,-1.4773;1.0249,-3.7559,-1.8844;-.6394,-4.2532,-1.4063;-.3623,-2.6226,-2.1086;-.263,2.1102,.2801;-.2365,-.0265,-1.2064;1.487,-.2935,-2.3376;1.427,3.3144,.1195; Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 99 C1[X(C11H14BN4O5)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.4299,.8178,-.0799;-4.5861,.2533,-.0225;-4.5135,1.6037,.1381;-5.4446,-.41,-.0497;-5.2913,2.3482,.2726;-3.2932,-.1997,-.1562;-2.9505,-1.1764,-.1812;-3.1714,1.9183,.098;-2.73,2.8238,.2302;.9414,.2806,-1.567;.9158,2.3656,-.1242;1.7125,1.4226,-.9768;-.8265,.763,-.0707;2.8957,1.5875,-1.1929;-.6237,-.0097,.9562;-.2987,-1.6043,1.6645;-1.0667,-1.5578,2.4377;1.0668,-1.2943,2.1334;-.666,-2.3693,.4712;1.3734,-1.2832,3.3008;-1.8265,-2.5178,.1132;.3548,-2.8809,-.194;1.9048,-.9635,1.1469;3.2273,-.6139,1.5227;3.7263,-.2887,.6034;3.2198,.2028,2.2586;3.7471,-1.4781,1.9613;.0672,-3.4144,-1.4773;1.0249,-3.7559,-1.8844;-.6394,-4.2532,-1.4063;-.3623,-2.6226,-2.1086;-.263,2.1102,.2801;-.2365,-.0265,-1.2064;1.487,-.2935,-2.3376;1.427,3.3144,.1195; coments 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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "19_TS_2COOMe.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 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 13 15 16 16 16 18 18 19 19 22 23 24 24 24 28 28 28 6 8 13 3 4 6 5 8 7 21 9 12 33 34 12 32 35 14 15 32 33 16 17 18 19 20 23 21 22 28 24 25 26 27 29 30 31 1.3366 1.3388 1.6044 1.3618 1.0853 1.3765 1.0851 1.379 1.0354 1.7746 1.016 1.4991 1.2695 1.105 1.5003 1.2721 1.1049 1.214 1.301 1.5018 1.5037 1.7748 1.0908 1.4767 1.4643 1.207 1.336 1.2235 1.3215 1.4192 1.4186 1.0955 1.0994 1.0997 1.0953 1.0991 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 33 12 12 32 10 10 11 1 1 1 15 15 32 13 15 15 15 17 17 18 16 16 20 16 16 21 7 19 18 23 23 23 25 25 26 22 22 22 29 29 30 11 10 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 16 16 16 16 16 16 18 18 18 19 19 19 21 22 23 24 24 24 24 24 24 28 28 28 28 28 28 32 33 8 13 13 4 6 6 5 8 8 2 7 7 21 3 9 9 33 34 34 32 35 35 11 14 14 15 32 33 32 33 33 16 17 18 19 18 19 19 20 23 23 21 22 22 19 28 24 25 26 27 26 27 27 29 30 31 30 31 31 13 13 106.0007 128.3001 125.5091 130.6317 106.724 122.6442 131.0507 105.9388 123.0104 110.5191 120.3825 128.5888 156.7315 110.8171 120.6135 128.4847 123.3446 114.6027 122.0448 123.1235 114.7901 122.0819 115.4295 122.3248 122.233 100.4087 110.2256 113.9369 106.8552 102.8914 120.0045 151.3014 96.6444 96.1698 95.6382 114.6463 115.0424 126.9008 122.953 113.4212 123.5435 122.6699 114.7535 122.5755 123.8853 116.3701 116.7516 105.9935 110.7331 110.6557 110.1394 110.6447 108.6684 106.0252 111.025 109.1183 110.3798 110.6432 109.5979 116.9801 116.8471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 33 33 34 34 12 34 32 32 35 35 12 35 1 32 33 1 15 33 1 15 32 13 13 13 15 15 17 17 19 19 15 15 17 17 18 18 16 20 16 22 16 21 19 19 19 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 19 19 22 22 22 23 23 23 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 21 12 12 12 12 33 33 12 12 12 12 32 32 15 15 15 32 32 32 33 33 33 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 23 23 21 21 22 22 28 28 28 24 24 24 2 7 2 7 3 9 3 9 15 32 33 15 32 33 5 8 5 8 1 7 1 7 1 9 1 9 21 21 19 11 14 11 14 13 13 10 14 10 14 13 13 16 16 16 11 11 11 10 10 10 17 18 19 20 23 20 23 20 23 21 22 21 22 21 22 24 24 7 7 28 28 29 30 31 25 26 27 -0.1831 -172.6746 174.97 2.4785 0.1044 177.0311 -175.2233 1.7035 -57.1738 -169.6225 52.0782 117.0999 4.6512 -133.6481 -0.3652 179.7591 179.7545 -0.1213 0.1936 171.9015 -179.6986 -7.9907 0.0126 -176.6082 -179.8757 3.5035 25.4596 -145.5325 -12.7996 -11.9271 169.3386 169.0802 -9.6542 -3.7809 175.1387 12.223 -169.0414 -167.0186 11.717 3.2482 -177.5644 96.9971 -147.9831 -20.7279 -155.4391 96.3324 -20.0362 154.1887 -98.0905 20.3109 -132.6066 111.6162 -16.5204 116.0033 -60.8014 15.7707 -161.034 -142.1824 41.0129 -73.7479 105.8755 26.2992 -154.0774 -175.8222 3.8013 178.2312 1.4482 54.9011 -124.6931 -168.8029 10.821 178.1297 -61.9656 58.9352 -174.8616 -55.4246 65.1373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01520 0.00088 0.00152 0.00268 0.00304 0.00439 0.00590 0.00696 0.00754 0.00948 0.01071 0.01232 0.01298 0.01373 0.01599 0.01700 0.01845 0.02038 0.02098 0.02394 0.02836 0.02910 0.03317 0.03708 0.03979 0.04112 0.04568 0.04829 0.04970 0.05429 0.05630 0.06176 0.07544 0.08183 0.08277 0.08460 0.08496 0.09764 0.10038 0.10364 0.10537 0.10822 0.10986 0.11994 0.12734 0.12936 0.13350 0.13450 0.15160 0.15530 0.17281 0.18075 0.19053 0.19092 0.19362 0.19449 0.20483 0.21936 0.22061 0.23676 0.23958 0.24307 0.24611 0.25321 0.25801 0.25916 0.28033 0.28523 0.29277 0.29957 0.33256 0.33646 0.34532 0.34586 0.34664 0.34720 0.35656 0.35726 0.36017 0.37154 0.37498 0.38459 0.38591 0.39670 0.39730 0.40652 0.42442 0.44603 0.46004 0.47300 0.48713 0.49359 0.53054 0.60033 0.66069 0.76278 0.82440 0.88477 0.91804 R22 R19 A32 D65 D68 1 0.82942 -0.21553 -0.20887 0.14570 0.14001 D64 D56 D59 D69 D13 Angle between quadratic step and forces= 77.85 degrees. 1 2 0.00018460 0.00000020 0.00000007 0.00000002 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 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 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 2.52575 2.52993 3.03179 2.57349 2.05083 2.60116 2.05046 2.60598 1.95663 3.35354 1.91996 2.83294 2.39908 2.08817 2.83517 2.40388 2.08802 2.29420 2.45856 2.83799 2.84167 3.35391 2.06129 2.79049 2.76706 2.28083 2.52470 2.31208 2.49719 2.68195 2.68075 2.07018 2.07755 2.07816 2.06978 2.07695 2.07866 1.85006 2.23926 2.19055 2.27995 1.86268 2.14055 2.28727 1.84898 2.14694 1.92892 2.10107 2.24430 2.73548 1.93412 2.10510 2.24248 2.15277 2.00019 2.13008 2.14891 2.00346 2.13073 2.01463 2.13497 2.13337 1.75246 1.92380 1.98857 1.86498 1.79579 2.09447 2.64071 1.68676 1.67848 1.66920 2.00096 2.00787 2.21484 2.14593 1.97957 2.15624 2.14099 2.00283 2.13935 2.16221 2.03104 2.03770 1.84994 1.93266 1.93131 1.92230 1.93111 1.89662 1.85049 1.93775 1.90447 1.92649 1.93109 1.91284 2.04169 2.03937 -0.00320 -3.01374 3.05380 0.04326 0.00182 3.08978 -3.05822 0.02973 -0.99787 -2.96047 0.90894 2.04378 0.08118 -2.33260 -0.00637 3.13739 3.13731 -0.00212 0.00338 3.00025 -3.13633 -0.13946 0.00022 -3.08239 -3.13942 0.06115 0.44435 -2.54002 -0.22339 -0.20817 2.95552 2.95101 -0.16850 -0.06599 3.05675 0.21333 -2.95033 -2.91502 0.20450 0.05669 -3.09908 1.69292 -2.58279 -0.36177 -2.71292 1.68132 -0.34970 2.69110 -1.71200 0.35449 -2.31442 1.94807 -0.28834 2.02464 -1.06118 0.27525 -2.81057 -2.48155 0.71581 -1.28714 1.84788 0.45901 -2.68916 -3.06868 0.06635 3.11072 0.02528 0.95820 -2.17631 -2.94617 0.18886 3.10895 -1.08150 1.02861 -3.05191 -0.96734 1.13686 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -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 0.00001 -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 -0.00001 -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 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00016 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00006 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 -0.00004 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00029 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 0.00002 -0.00002 0.00004 0.00006 -0.00001 0.00006 -0.00007 0.00008 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 0.00004 -0.00000 -0.00002 -0.00002 -0.00004 0.00030 0.00030 0.00031 0.00033 0.00033 0.00034 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00112 -0.00110 0.00140 0.00004 0.00005 0.00005 0.00006 0.00002 0.00001 -0.00006 -0.00007 -0.00005 -0.00006 0.00002 0.00001 0.00042 0.00042 0.00046 0.00007 0.00015 0.00005 -0.00007 -0.00015 -0.00007 -0.00045 -0.00046 -0.00045 -0.00000 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00017 0.00016 0.00007 0.00007 0.00008 0.00008 0.00002 0.00001 -0.00042 -0.00042 -0.00002 -0.00002 0.00004 0.00004 0.00004 -0.00028 -0.00029 -0.00029 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00016 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00007 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 -0.00004 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00029 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 0.00002 -0.00002 0.00004 0.00006 -0.00001 0.00006 -0.00007 0.00008 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 0.00004 -0.00000 -0.00002 -0.00002 -0.00004 0.00030 0.00030 0.00031 0.00033 0.00033 0.00034 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00112 -0.00110 0.00140 0.00004 0.00005 0.00005 0.00006 0.00002 0.00001 -0.00006 -0.00007 -0.00005 -0.00006 0.00002 0.00001 0.00042 0.00042 0.00046 0.00007 0.00015 0.00005 -0.00007 -0.00015 -0.00007 -0.00045 -0.00046 -0.00045 -0.00000 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00017 0.00016 0.00007 0.00007 0.00008 0.00008 0.00002 0.00001 -0.00042 -0.00042 -0.00002 -0.00002 0.00004 0.00004 0.00004 -0.00028 -0.00029 -0.00029 2.52575 2.52993 3.03181 2.57349 2.05083 2.60116 2.05046 2.60598 1.95664 3.35339 1.91996 2.83294 2.39908 2.08816 2.83517 2.40387 2.08801 2.29419 2.45853 2.83799 2.84168 3.35398 2.06129 2.79049 2.76705 2.28083 2.52469 2.31208 2.49719 2.68195 2.68075 2.07018 2.07755 2.07816 2.06978 2.07695 2.07866 1.85006 2.23922 2.19059 2.27995 1.86269 2.14054 2.28727 1.84898 2.14694 1.92892 2.10106 2.24430 2.73577 1.93412 2.10512 2.24246 2.15277 2.00019 2.13008 2.14892 2.00346 2.13073 2.01463 2.13497 2.13337 1.75237 1.92382 1.98855 1.86501 1.79585 2.09447 2.64077 1.68669 1.67856 1.66917 2.00096 2.00788 2.21482 2.14594 1.97956 2.15624 2.14101 2.00282 2.13934 2.16216 2.03104 2.03769 1.84993 1.93265 1.93132 1.92229 1.93112 1.89662 1.85049 1.93775 1.90447 1.92649 1.93109 1.91284 2.04170 2.03938 -0.00319 -3.01372 3.05383 0.04330 0.00182 3.08976 -3.05825 0.02970 -0.99757 -2.96017 0.90925 2.04411 0.08151 -2.33226 -0.00637 3.13739 3.13731 -0.00212 0.00338 3.00023 -3.13634 -0.13949 0.00022 -3.08238 -3.13942 0.06116 0.44323 -2.54112 -0.22199 -0.20812 2.95557 2.95105 -0.16844 -0.06597 3.05676 0.21327 -2.95040 -2.91508 0.20444 0.05671 -3.09907 1.69334 -2.58238 -0.36131 -2.71286 1.68147 -0.34965 2.69103 -1.71216 0.35443 -2.31487 1.94761 -0.28879 2.02464 -1.06120 0.27528 -2.81056 -2.48153 0.71582 -1.28698 1.84804 0.45908 -2.68909 -3.06859 0.06643 3.11074 0.02528 0.95778 -2.17672 -2.94618 0.18884 3.10899 -1.08146 1.02865 -3.05219 -0.96763 1.13657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000920 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.466972e-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 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 13 15 16 16 16 18 18 19 19 22 23 24 24 24 28 28 28 6 8 13 3 4 6 5 8 7 21 9 12 33 34 12 32 35 14 15 32 33 16 17 18 19 20 23 21 22 28 24 25 26 27 29 30 31 1.3366 1.3388 1.6044 1.3618 1.0853 1.3765 1.0851 1.379 1.0354 1.7746 1.016 1.4991 1.2695 1.105 1.5003 1.2721 1.1049 1.214 1.301 1.5018 1.5037 1.7748 1.0908 1.4767 1.4643 1.207 1.336 1.2235 1.3215 1.4192 1.4186 1.0955 1.0994 1.0997 1.0953 1.0991 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 33 12 12 32 10 10 11 1 1 1 15 15 32 13 15 15 15 17 17 18 16 16 20 16 16 21 7 19 18 23 23 23 25 25 26 22 22 22 29 29 30 11 10 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 16 16 16 16 16 16 18 18 18 19 19 19 21 22 23 24 24 24 24 24 24 28 28 28 28 28 28 32 33 8 13 13 4 6 6 5 8 8 2 7 7 21 3 9 9 33 34 34 32 35 35 11 14 14 15 32 33 32 33 33 16 17 18 19 18 19 19 20 23 23 21 22 22 19 28 24 25 26 27 26 27 27 29 30 31 30 31 31 13 13 106.0007 128.3001 125.5091 130.6317 106.724 122.6442 131.0507 105.9388 123.0104 110.5191 120.3825 128.5888 156.7315 110.8171 120.6135 128.4847 123.3446 114.6027 122.0448 123.1235 114.7901 122.0819 115.4295 122.3248 122.233 100.4087 110.2256 113.9369 106.8552 102.8914 120.0045 151.3014 96.6444 96.1698 95.6382 114.6463 115.0424 126.9008 122.953 113.4212 123.5435 122.6699 114.7535 122.5755 123.8853 116.3701 116.7516 105.9935 110.7331 110.6557 110.1394 110.6447 108.6684 106.0252 111.025 109.1183 110.3798 110.6432 109.5979 116.9801 116.8471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 33 33 34 34 12 34 32 32 35 35 12 35 1 32 33 1 15 33 1 15 32 13 13 13 15 15 17 17 19 19 15 15 17 17 18 18 16 20 16 22 16 21 19 19 19 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 19 19 22 22 22 23 23 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 21 12 12 12 12 33 33 12 12 12 12 32 32 15 15 15 32 32 32 33 33 33 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 23 23 21 21 22 22 28 28 28 24 24 2 7 2 7 3 9 3 9 15 32 33 15 32 33 5 8 5 8 1 7 1 7 1 9 1 9 21 21 19 11 14 11 14 13 13 10 14 10 14 13 13 16 16 16 11 11 11 10 10 10 17 18 19 20 23 20 23 20 23 21 22 21 22 21 22 24 24 7 7 28 28 29 30 31 25 26 -0.1831 -172.6746 174.97 2.4785 0.1044 177.0311 -175.2233 1.7035 -57.1738 -169.6225 52.0782 117.0999 4.6512 -133.6481 -0.3652 179.7591 179.7545 -0.1213 0.1936 171.9015 -179.6986 -7.9907 0.0126 -176.6082 -179.8757 3.5035 25.4596 -145.5325 -12.7996 -11.9271 169.3386 169.0802 -9.6542 -3.7809 175.1387 12.223 -169.0414 -167.0186 11.717 3.2482 -177.5644 96.9971 -147.9831 -20.7279 -155.4391 96.3324 -20.0362 154.1887 -98.0905 20.3109 -132.6066 111.6162 -16.5204 116.0033 -60.8014 15.7707 -161.034 -142.1824 41.0129 -73.7479 105.8755 26.2992 -154.0774 -175.8222 3.8013 178.2312 1.4482 54.9011 -124.6931 -168.8029 10.821 178.1297 -61.9656 58.9352 -174.8616 -55.4246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 364 A 364 623 385 77 76 1745.5208833972 35 35 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0280881525 0.000000 2.229540 0.000000 2.237473 1.361833 0.000000 3.255227 1.085253 2.226478 0.000000 3.264009 2.229973 1.085057 2.781138 0.000000 1.336570 1.376477 2.197297 2.164269 3.266217 0.000000 2.063573 2.178216 3.205343 2.612535 4.255396 1.035402 0.000000 1.338782 2.188090 1.379025 3.257272 2.170121 2.136640 3.115102 0.000000 2.051813 3.180550 2.162815 4.231353 2.605457 3.099656 4.027334 1.015998 0.000000 3.723687 5.739236 5.866298 6.599943 6.819513 4.489157 4.380610 4.729609 4.814229 0.000000 3.686662 5.894276 5.488735 6.940012 6.219814 4.929239 5.243794 4.117598 3.691512 2.535720 0.000000 4.281369 6.476892 6.327619 7.445933 7.174366 5.325642 5.397372 5.025285 4.812063 1.499125 1.500309 0.000000 1.604353 3.794213 3.787329 4.764716 4.750253 2.649226 2.878306 2.619427 2.821420 2.365862 2.367913 2.775434 0.000000 5.494897 7.689421 7.527831 8.652025 8.351913 6.524690 6.545299 6.211762 5.933169 2.380677 2.380710 1.214036 3.974235 0.000000 2.240714 4.089903 4.289860 4.940947 5.273872 2.898187 2.840526 3.308221 3.604472 2.983300 3.029768 3.353489 1.301014 4.422201 0.000000 3.667658 4.967701 5.512310 5.553825 6.518092 3.775503 3.259036 4.807755 5.251287 3.941186 4.520465 4.492621 2.982183 5.343815 1.774813 0.000000 3.720276 4.660327 5.211899 5.164368 6.147509 3.678274 3.248449 4.689029 5.180534 4.842474 5.087928 5.316569 3.425749 6.226946 2.188100 1.090786 0.000000 4.646188 6.244823 6.596921 6.924312 7.560155 5.044759 4.637834 5.694359 5.915781 4.023578 4.302895 4.179992 3.560238 4.765936 2.427724 1.476664 2.171116 0.000000 3.684178 4.742243 5.540674 5.190868 6.609668 3.464503 2.658439 4.979917 5.593416 3.709443 5.027568 4.704594 3.182905 5.577788 2.409288 1.464263 2.164724 2.630806 0.000000 5.505285 6.994241 7.279530 7.646731 8.171562 5.907677 5.552526 6.415730 6.567567 5.130989 5.025296 5.072871 4.515857 5.545372 3.332720 2.361408 2.602719 1.206965 3.653071 0.000000 3.395301 3.913172 4.920122 4.190469 5.975640 2.756322 1.774618 4.635489 5.418722 4.279632 5.605771 5.407411 3.434756 6.392112 2.906521 2.361174 2.627170 3.734876 1.223501 4.682281 0.000000 4.631224 5.853608 6.627364 6.305455 7.709688 4.527438 3.718864 5.962463 6.499144 3.496281 5.276889 4.580021 3.832579 5.236470 3.244050 2.347489 3.270602 2.905349 1.321456 3.975351 2.232533 0.000000 4.844352 6.706634 6.985849 7.466670 7.969640 5.412937 5.038091 5.930597 6.055129 3.137038 3.698201 3.200088 3.453005 3.600545 2.709083 2.352407 3.293782 1.336011 3.006970 2.241372 4.172154 2.806586 0.000000 6.051633 8.011731 8.170331 8.815612 9.105124 6.745837 6.433032 7.027423 6.998387 3.946121 4.114987 3.562263 4.568175 3.511502 3.939025 3.665145 4.490672 2.345961 4.398251 2.654482 5.581398 4.041944 1.418594 0.000000 6.292145 8.353540 8.467142 9.194948 9.401118 7.061053 6.781099 7.259818 7.177129 3.576399 3.933714 3.079140 4.721147 2.726984 4.373232 4.365517 5.286651 3.228877 4.862021 3.715045 6.003609 4.326962 2.017148 1.095493 0.000000 6.145397 8.132447 8.140155 8.987470 8.999187 6.957829 6.776901 6.961165 6.810545 4.453365 3.957765 3.771956 4.702332 3.732972 4.063697 3.999759 4.637404 2.625321 4.990969 2.589098 6.121210 4.871601 2.079736 1.099390 1.799474 0.000000 6.898845 8.739309 9.003312 9.469575 9.959219 7.462165 7.038393 7.929267 7.965938 4.838795 5.209613 4.602848 5.483609 4.480097 4.719177 4.058683 4.838022 2.692172 4.742412 2.732614 5.963375 4.256884 2.079039 1.099717 1.805267 1.786624 0.000000 5.108836 6.100938 6.983800 6.437691 8.061204 4.834416 3.974238 6.434848 7.046600 3.798047 5.996666 5.133698 4.497570 5.753335 4.241569 3.644330 4.478789 4.304799 2.329478 5.392393 2.630509 1.419225 4.033637 5.179665 5.242969 6.081120 5.395842 0.000000 6.009276 7.143107 7.968060 7.511036 9.044750 5.854850 5.035706 7.330429 7.865307 4.049795 6.370512 5.302257 5.209419 5.703516 4.982015 4.356120 5.280770 4.712091 3.214142 5.755097 3.695116 2.017941 4.214300 5.131321 5.050531 6.136195 5.233315 1.095283 0.000000 5.539049 6.148177 7.190087 6.300817 8.248481 5.003622 4.038377 6.838212 7.558611 4.804187 6.918959 6.158887 5.194381 6.830612 4.856831 4.069714 4.714208 4.918926 2.659856 5.918491 2.594160 2.083608 4.879978 6.064226 6.230262 6.941254 6.187379 1.099073 1.801674 0.000000 4.497522 5.519351 6.335768 5.913046 7.394211 4.274644 3.536248 5.777540 6.382746 3.228264 5.518570 4.685142 3.978877 5.401766 4.035925 3.908646 4.722177 4.669253 2.609992 5.836801 2.662968 2.060766 4.300128 5.486976 5.433187 6.315650 5.895917 1.099982 1.805297 1.796924 0.000000 2.548589 4.714689 4.282913 5.771370 5.033987 3.835077 4.270468 2.920420 2.568643 2.865213 1.272076 2.440266 1.501801 3.524226 2.254131 3.964209 4.330752 4.098010 4.501628 4.828773 4.887796 5.051412 3.859754 4.598554 4.666238 4.436458 5.637659 5.806723 6.383890 6.593797 5.302365 0.000000 2.606318 4.516466 4.770480 5.348717 5.777319 3.236688 3.120739 3.754584 4.050312 1.269539 2.867242 2.439544 1.503748 3.523649 2.197010 3.276485 4.039011 3.802696 2.913400 4.948283 3.236717 3.085829 3.316790 4.448711 4.364436 4.899461 5.292536 3.412312 3.994964 4.250651 2.751381 2.602941 0.000000 4.655600 6.522337 6.762698 7.300314 7.728987 5.255240 5.012074 5.703038 5.838998 1.105014 3.506614 2.201762 3.406999 2.614012 3.922304 4.574241 5.560877 4.600917 4.102944 5.725699 4.683329 3.545654 3.572841 4.246576 3.696484 4.937007 4.999188 3.535018 3.522417 4.590088 2.982876 3.961305 2.078809 0.000000 4.598772 6.748890 6.181944 7.817835 6.789222 5.891116 6.278558 4.805753 4.187357 3.504875 1.104931 2.204986 3.409445 2.619440 3.994394 5.436767 5.944002 5.042402 6.067046 5.591157 6.678333 6.295179 4.425357 4.543299 4.301530 4.179907 5.634087 7.048092 7.359760 7.991692 6.588984 2.081374 3.960628 4.365488 0.000000 C11H14BN4O5(2) 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 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.3395,.5122,.1103;-4.2656,-.6036,.2377;-4.5072,.6748,.6402;-4.9311,-1.4571,.1577;-5.4206,1.1561,.974;-2.9287,-.6718,-.0832;-2.3626,-1.5065,-.3174;-3.2998,1.3349,.5498;-3.0814,2.292,.8116;.8437,1.1277,-1.7213;.4899,2.8755,.0815;1.379,2.3243,-.9939;-.784,.8821,-.0219;2.4482,2.828,-1.2715;-.2689,.0376,.8232;.5251,-1.5059,1.1935;-.1262,-1.7873,2.0219;1.8207,-.9247,1.5987;.2087,-2.1413,-.0872;2.2607,-1.0184,2.7187;-.9155,-2.5324,-.3705;1.2309,-2.2527,-.9172;2.4195,-.232,.6258;3.6523,.3903,.9508;3.9353,.9774,.0703;3.5377,1.0485,1.8239;4.4198,-.3641,1.1769;.9228,-2.6326,-2.2494;1.8755,-2.6398,-2.7898;.4589,-3.6285,-2.2782;.2354,-1.8926,-2.6852;-.5289,2.2569,.5261;-.1671,.4672,-1.329;1.4113,.8481,-2.6272;.779,3.8745,.4548; 0.3949340 0.2657619 0.2139110 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 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= 385 385 385 385 385 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1046.45640928811 -1046.45640929 1 0.7649 1.036961577512e+03 -5.934137288287e+03 2.105226506242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572558032 LenY= 1572409366 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7649 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10557 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 1.90D+02 5.22D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 3.74D+01 7.36D-01. 105 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 1.56D+00 2.24D-01. 105 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 3.44D-02 2.48D-02. 105 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 5.89D-04 2.56D-03. 105 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 7.65D-06 2.73D-04. 105 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 8.39D-08 2.24D-05. 81 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 7.94D-10 1.65D-06. 22 vectors produced by pass 8 Test12= 4.40D-14 1.00D-09 XBig12= 7.00D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 4.40D-14 1.00D-09 XBig12= 5.65D-14 1.33D-08. 2 vectors produced by pass 10 Test12= 4.40D-14 1.00D-09 XBig12= 5.90D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 843 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.970 13.344 183.114 -12.607 -4.112 137.486 215.937 24.687 195.923 -17.467 -5.331 162.241 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 C C C H H N H N H C C C B O H C H C C O O O O C H H H C H H H N N H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 1 1 -0.01251 -0.00056 0.00089 -0.00007 -0.00003 0.00626 -0.00027 0.00732 -0.00022 0.01048 0.01575 -0.01144 0.06268 0.01931 0.00478 0.17742 -0.01002 -0.04070 -0.03683 0.03306 0.02493 0.01084 -0.00024 0.00021 0.00001 0.00040 0.00044 -0.00071 -0.00000 0.00070 0.00098 -0.01393 -0.01858 -0.00089 -0.00117 -14.05958 -0.63178 0.99819 -0.31839 -0.11324 2.02114 -1.18843 2.36425 -1.00559 11.78405 17.70750 -12.85557 89.91115 -11.70611 21.37657 199.45335 -44.78648 -45.75957 -41.40759 -20.03811 -15.11457 -6.57203 0.14480 0.23657 0.03058 1.79417 1.95166 -0.80308 -0.01318 3.13838 4.37590 -4.50173 -6.00237 -3.96921 -5.23548 -5.01681 -0.22544 0.35618 -0.11361 -0.04041 0.72119 -0.42406 0.84362 -0.35882 4.20484 6.31848 -4.58719 32.08253 -4.17703 7.62769 71.16991 -15.98093 -16.32815 -14.77526 -7.15010 -5.39325 -2.34506 0.05167 0.08441 0.01091 0.64021 0.69640 -0.28656 -0.00470 1.11985 1.56143 -1.60633 -2.14180 -1.41631 -1.86815 -4.68977 -0.21074 0.33296 -0.10620 -0.03777 0.67418 -0.39642 0.78863 -0.33543 3.93074 5.90659 -4.28816 29.99113 -3.90474 7.13046 66.53048 -14.93916 -15.26375 -13.81208 -6.68399 -5.04168 -2.19219 0.04830 0.07891 0.01020 0.59847 0.65100 -0.26788 -0.00440 1.04685 1.45964 -1.50162 -2.00218 -1.32399 -1.74637 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 0.004867 0.000824 -0.001669 0.001421 0.001169 -0.005354 0.005545 -0.014773 -0.000412 0.003021 0.004118 0.006475 -0.025736 -0.052297 -0.018830 -0.128397 -0.003156 0.004356 -0.009571 -0.177204 -0.130321 -0.059411 0.018591 0.002621 0.001430 0.000858 0.002706 -0.002871 -0.001018 -0.001617 -0.001716 0.004158 0.001941 -0.002048 -0.004107 0.005989 -0.002198 -0.002446 -0.000425 -0.000484 -0.012761 -0.001745 -0.015215 0.001675 -0.004562 -0.018682 -0.000035 0.009424 0.015105 0.037456 0.445926 -0.010870 -0.012291 0.009915 0.309145 0.266122 0.080130 0.010014 -0.000733 -0.000208 0.000322 -0.001292 -0.001683 -0.001162 -0.000108 -0.001692 0.015160 0.006964 -0.002166 0.006768 -0.010855 0.001373 0.004115 -0.000996 -0.000685 0.018115 -0.003799 0.029988 -0.001263 0.001541 0.014564 -0.006440 0.016312 0.037192 -0.018626 -0.317530 0.014026 0.007936 -0.000344 -0.131941 -0.135801 -0.020719 -0.028605 -0.001888 -0.001223 -0.001180 -0.001415 0.004554 0.002181 0.001725 0.003409 -0.019318 -0.008906 0.004215 -0.002661 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 0.002709 -0.000993 -0.000368 0.000505 -0.000911 -0.006722 -0.002656 -0.001269 -0.001322 -0.031811 -0.035958 0.009754 -0.050734 -0.079988 -0.042021 -0.457615 -0.001262 0.022925 0.000371 -0.071232 -0.061346 -0.029420 -0.025682 0.000865 0.001024 0.002373 0.000991 -0.000656 -0.000511 0.000166 -0.000179 0.048506 0.032971 -0.001682 0.000679 -0.010586 0.002493 -0.000718 0.000313 -0.000366 0.017070 0.001907 -0.001250 0.000033 0.031380 0.058572 -0.009906 0.054014 0.087712 0.020645 0.122654 -0.041545 0.012121 0.003781 -0.012103 0.014421 0.010406 0.000009 -0.001016 -0.000424 0.000761 -0.000319 -0.000274 -0.001535 -0.000141 0.000033 -0.054559 -0.038408 -0.002446 0.002666 0.000730 -0.001643 -0.003280 0.000022 0.000021 -0.014498 0.002058 -0.010669 0.001203 -0.028169 -0.036768 0.007976 -0.078130 -0.133230 -0.037161 -0.225774 -0.026395 -0.002366 0.010287 0.140087 -0.075751 -0.064162 -0.006637 -0.000805 -0.001049 -0.000148 -0.000392 -0.000177 0.001075 0.002785 0.000502 0.052142 0.030200 -0.000047 0.002324 0.4537 -0.084 0.8872 -0.312 0.9175 0.2465 0.8348 0.3887 -0.39 -0.0163 0.0053 0.0111 -2.192 0.706 1.486 -0.782 0.252 0.53 -0.731 0.236 0.496 1 C 13 0.0087 0.9333 0.359 0.7799 0.2184 -0.5866 0.6259 -0.285 0.7259 -0.0028 -0.0013 0.0042 -0.381 -0.178 0.559 -0.136 -0.064 0.2 -0.127 -0.059 0.187 2 C 13 0.2612 0.8862 0.3827 0.9625 -0.2691 -0.0338 -0.073 -0.3772 0.9233 -0.004 -0.0015 0.0055 -0.533 -0.207 0.74 -0.19 -0.074 0.264 -0.178 -0.069 0.247 3 C 13 -0.1421 0.0806 0.9866 -0.23 0.9667 -0.1122 0.9628 0.2429 0.1188 -0.001 -5.0E-4 0.0016 -0.555 -0.292 0.847 -0.198 -0.104 0.302 -0.185 -0.097 0.282 4 H 1 0.4127 0.7677 0.4902 -0.0798 -0.5056 0.8591 0.9074 -0.3936 -0.1474 -0.001 -7.0E-4 0.0016 -0.513 -0.354 0.866 -0.183 -0.126 0.309 -0.171 -0.118 0.289 5 H 1 -0.0066 0.9287 0.3708 0.9008 0.1665 -0.4011 0.4343 -0.3313 0.8376 -0.0185 -0.0142 0.0327 -0.714 -0.548 1.261 -0.255 -0.195 0.45 -0.238 -0.183 0.421 6 N 14 -0.261 -0.5583 0.7875 0.1492 0.7827 0.6043 0.9537 -0.2752 0.121 -0.0059 -7.0E-4 0.0066 -3.143 -0.354 3.496 -1.121 -0.126 1.248 -1.048 -0.118 1.166 7 H 1 0.3991 0.893 0.2078 0.9167 -0.3936 -0.0692 -0.02 -0.2181 0.9757 -0.0183 -0.0141 0.0324 -0.704 -0.545 1.25 -0.251 -0.195 0.446 -0.235 -0.182 0.417 8 N 14 -0.3927 -0.4207 0.8178 0.8364 0.2065 0.5078 -0.3825 0.8834 0.2708 -0.0019 -7.0E-4 0.0026 -1.013 -0.383 1.396 -0.361 -0.137 0.498 -0.338 -0.128 0.466 9 H 1 0.6463 0.7623 0.0348 -0.4593 0.3522 0.8155 0.6094 -0.543 0.5778 -0.0328 -0.0283 0.0611 -4.403 -3.798 8.201 -1.571 -1.355 2.926 -1.469 -1.267 2.736 10 C 13 0.778 0.1922 -0.5982 0.124 0.8864 0.446 0.6159 -0.4212 0.6657 -0.0498 -0.0422 0.092 -6.683 -5.665 12.348 -2.385 -2.021 4.406 -2.229 -1.89 4.119 11 C 13 0.4733 -0.5331 0.7013 -0.1915 0.7148 0.6726 0.8598 0.4526 -0.2363 -0.0192 0.0049 0.0143 -2.575 0.652 1.923 -0.919 0.233 0.686 -0.859 0.217 0.641 12 C 13 -0.1468 0.6649 0.7324 0.8877 0.4153 -0.199 0.4365 -0.6209 0.6511 -0.0654 -0.0616 0.127 -11.204 -10.543 21.748 -3.998 -3.762 7.76 -3.737 -3.517 7.254 13 B 11 -0.2023 0.6567 0.7265 0.8901 0.4327 -0.1433 0.4085 -0.6177 0.672 -0.1077 -0.1053 0.213 7.79 7.62 -15.41 2.78 2.719 -5.499 2.598 2.542 -5.14 14 O 17 0.8998 0.412 -0.1437 -0.0493 0.4231 0.9048 -0.4335 0.807 -0.401 -0.0414 -0.0371 0.0785 -22.071 -19.809 41.879 -7.875 -7.068 14.944 -7.362 -6.607 13.969 15 H 1 0.7277 0.523 0.4439 -0.4992 -0.0401 0.8656 -0.4704 0.8514 -0.2319 -0.3825 -0.3778 0.7603 -51.322 -50.699 102.021 -18.313 -18.091 36.403 -17.119 -16.911 34.03 16 C 13 0.6113 0.4826 0.6272 -0.5642 0.8215 -0.0821 -0.5549 -0.3037 0.7745 -0.0468 -0.0074 0.0541 -24.957 -3.93 28.887 -8.905 -1.402 10.307 -8.325 -1.311 9.636 17 H 1 -0.5898 0.7731 0.2336 -0.2673 -0.4598 0.8468 0.762 0.437 0.4779 -0.0305 0.0054 0.0251 -4.092 0.724 3.368 -1.46 0.258 1.202 -1.365 0.241 1.124 18 C 13 0.8497 0.2153 -0.4813 0.5196 -0.4967 0.6951 0.0894 0.8408 0.5339 -0.0116 -0.0049 0.0165 -1.559 -0.653 2.212 -0.556 -0.233 0.789 -0.52 -0.218 0.738 19 C 13 0.9012 0.2312 -0.3665 0.4126 -0.199 0.8889 -0.1326 0.9523 0.2747 -0.1906 -0.1689 0.3595 13.789 12.223 -26.012 4.92 4.361 -9.282 4.599 4.077 -8.677 20 O 17 -0.2782 0.132 0.9514 0.949 0.1907 0.251 -0.1483 0.9727 -0.1783 -0.1505 -0.1388 0.2894 10.892 10.046 -20.938 3.887 3.585 -7.471 3.633 3.351 -6.984 21 O 17 0.9558 0.2563 0.1444 -0.2376 0.3833 0.8925 -0.1734 0.8874 -0.4272 -0.0657 -0.051 0.1168 4.756 3.693 -8.449 1.697 1.318 -3.015 1.586 1.232 -2.818 22 O 17 0.1253 0.2387 0.963 0.6404 0.7218 -0.2623 0.7577 -0.6496 0.0624 -0.0302 -0.0104 0.0406 2.189 0.75 -2.938 0.781 0.267 -1.049 0.73 0.25 -0.98 23 O 17 0.1189 0.3883 0.9138 -0.3273 0.8842 -0.3332 0.9374 0.2595 -0.2322 -0.0024 -7.0E-4 0.0031 -0.317 -0.101 0.418 -0.113 -0.036 0.149 -0.106 -0.034 0.139 24 C 13 -0.0655 0.5558 0.8287 -0.5392 0.6791 -0.4981 0.8396 0.4795 -0.2552 -0.0019 -3.0E-4 0.0021 -1.01 -0.134 1.144 -0.36 -0.048 0.408 -0.337 -0.045 0.382 25 H 1 0.5975 -0.5957 -0.5367 0.2824 -0.4701 0.8362 0.7505 0.6512 0.1127 -0.0022 -8.0E-4 0.003 -1.169 -0.448 1.618 -0.417 -0.16 0.577 -0.39 -0.15 0.54 26 H 1 -0.116 0.7406 0.6619 0.2218 -0.6302 0.744 0.9682 0.2331 -0.0912 -0.0018 -0.0012 0.003 -0.959 -0.628 1.587 -0.342 -0.224 0.566 -0.32 -0.21 0.529 27 H 1 0.9128 0.4063 0.0417 -0.407 0.9134 0.0084 -0.0346 -0.0247 0.9991 -0.0032 -0.0014 0.0046 -0.426 -0.187 0.613 -0.152 -0.067 0.219 -0.142 -0.062 0.204 28 C 13 0.8953 0.3652 0.2553 -0.2577 0.8918 -0.3718 -0.3634 0.267 0.8925 -0.0017 -0.0015 0.0031 -0.888 -0.781 1.669 -0.317 -0.279 0.595 -0.296 -0.26 0.557 29 H 1 -0.3471 0.7592 -0.5506 0.9378 0.283 -0.201 -0.0032 0.5861 0.8102 -0.0022 -0.0015 0.0037 -1.176 -0.82 1.996 -0.42 -0.293 0.712 -0.392 -0.273 0.666 30 H 1 0.6824 0.7274 -0.0729 0.731 -0.6794 0.064 0.003 0.0969 0.9953 -0.0019 -0.0015 0.0035 -1.019 -0.826 1.845 -0.364 -0.295 0.658 -0.34 -0.275 0.615 31 H 1 0.5538 -0.5083 0.6595 -0.5921 0.3164 0.7412 0.5854 0.8009 0.1257 -0.1053 0.0465 0.0588 -4.062 1.795 2.268 -1.45 0.64 0.809 -1.355 0.599 0.756 32 N 14 0.5833 -0.5083 0.6335 -0.1909 0.6723 0.7153 0.7895 0.5382 -0.2951 -0.0685 0.0297 0.0388 -2.642 1.147 1.495 -0.943 0.409 0.534 -0.881 0.382 0.499 33 N 14 0.7468 0.6273 0.221 -0.5726 0.7754 -0.2663 -0.3384 0.0723 0.9382 -0.0042 -9.0E-4 0.0051 -2.233 -0.484 2.717 -0.797 -0.173 0.97 -0.745 -0.162 0.906 34 H 1 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT12667.200S 2024-09-26T18:54:51.000 -19.30579 -19.29486 -19.25050 -19.24687 -19.23645 -14.54282 -14.52913 -14.42246 -14.41824 -10.43817 -10.42292 -10.38597 -10.37464 -10.37375 -10.37286 -10.34986 -10.34183 -10.33663 -10.33363 -10.33036 -6.83911 -1.21207 -1.19622 -1.17533 -1.13118 -1.11285 -1.10237 -1.03297 -1.00567 -0.95948 -0.89679 -0.89071 -0.82196 -0.78964 -0.77771 -0.76813 -0.75101 -0.70148 -0.69943 -0.67678 -0.65291 -0.64875 -0.62834 -0.62055 -0.59583 -0.58771 -0.58543 -0.57484 -0.56852 -0.56675 -0.56447 -0.55336 -0.54984 -0.53922 -0.52587 -0.51660 -0.50566 -0.50245 -0.49143 -0.49020 -0.47089 -0.45803 -0.44853 -0.44755 -0.43910 -0.43135 -0.40050 -0.39540 -0.38794 -0.38206 -0.38064 -0.37451 -0.36846 -0.36044 -0.35187 -0.27872 -0.27664 -0.00361 0.05705 0.06532 0.07089 0.07777 0.12439 0.14300 0.15522 0.15977 0.16564 0.17064 0.17776 0.18124 0.20223 0.20733 0.21284 0.21530 0.21997 0.22683 0.23042 0.23466 0.24146 0.24643 0.25903 0.27636 0.28343 0.29547 0.30044 0.32259 0.32573 0.33350 0.35928 0.36161 0.37530 0.38222 0.39931 0.40834 0.41205 0.42045 0.43425 0.43599 0.45451 0.48060 0.49749 0.50258 0.50804 0.51026 0.52260 0.52737 0.53294 0.53908 0.54957 0.56088 0.56408 0.57528 0.58187 0.58663 0.59700 0.60976 0.61245 0.61872 0.63763 0.64549 0.65683 0.66467 0.68127 0.68318 0.69579 0.70151 0.71114 0.71403 0.72325 0.72754 0.72941 0.73547 0.73819 0.74299 0.74861 0.75653 0.75958 0.76409 0.76763 0.77657 0.77851 0.78230 0.79084 0.79697 0.80668 0.81474 0.82160 0.82468 0.83642 0.84836 0.86461 0.88410 0.89497 0.90792 0.91605 0.92217 0.93486 0.95412 0.96495 0.97412 0.98870 1.02697 1.04638 1.05620 1.06618 1.08416 1.09240 1.09931 1.11198 1.12683 1.13192 1.15284 1.16355 1.16788 1.17704 1.18545 1.19344 1.21205 1.22249 1.22976 1.23778 1.24245 1.24572 1.27024 1.27301 1.29095 1.30554 1.31499 1.32923 1.34535 1.35163 1.36955 1.37837 1.39214 1.41394 1.42791 1.43518 1.43910 1.45911 1.47719 1.48261 1.51005 1.52056 1.52322 1.53025 1.54946 1.58263 1.59004 1.60074 1.60347 1.60863 1.64545 1.65880 1.66366 1.68496 1.68790 1.69075 1.69960 1.70946 1.74270 1.74790 1.76198 1.77524 1.79969 1.81179 1.81610 1.82408 1.83299 1.84402 1.85722 1.86729 1.86866 1.87992 1.88431 1.89030 1.89404 1.89725 1.93392 1.93770 1.94690 1.96336 1.96856 1.97580 1.98367 1.99560 2.00155 2.00690 2.01211 2.02105 2.03704 2.04809 2.05623 2.06893 2.08302 2.09111 2.09952 2.10762 2.12476 2.15297 2.19325 2.21369 2.22410 2.23844 2.24573 2.25130 2.26643 2.28307 2.30473 2.32309 2.33643 2.36534 2.39359 2.40617 2.41267 2.42323 2.42686 2.43815 2.44136 2.46104 2.50064 2.50815 2.52094 2.52798 2.54318 2.56664 2.60426 2.61413 2.62572 2.63451 2.64865 2.68497 2.70997 2.72977 2.73699 2.75590 2.76001 2.76403 2.76719 2.78127 2.79443 2.80279 2.81384 2.82145 2.82369 2.84205 2.88304 2.89626 2.90459 2.91667 2.91876 2.93330 2.95756 2.96507 2.97938 2.98955 2.99386 3.01188 3.03187 3.06832 3.08122 3.12032 3.13820 3.18241 3.19154 3.20769 3.23442 3.25631 3.27205 3.28032 3.30034 3.32348 3.33123 3.43358 3.49528 3.54002 3.55700 3.56189 3.61860 3.68477 3.69835 3.74317 3.74764 3.77046 3.78802 -19.30506 -19.29466 -19.24880 -19.24558 -19.23434 -14.54253 -14.52885 -14.42338 -14.41902 -10.43868 -10.42371 -10.38625 -10.37458 -10.37408 -10.37283 -10.34987 -10.34183 -10.33262 -10.32969 -10.32800 -6.83695 -1.21018 -1.19501 -1.17497 -1.12874 -1.10967 -1.09899 -1.03232 -1.00551 -0.96008 -0.89640 -0.87544 -0.82107 -0.78090 -0.77684 -0.76594 -0.75070 -0.70002 -0.69808 -0.67289 -0.65102 -0.64660 -0.62558 -0.61983 -0.58931 -0.58537 -0.58334 -0.57414 -0.56628 -0.56483 -0.56220 -0.55286 -0.54860 -0.53573 -0.52393 -0.51111 -0.50197 -0.49497 -0.48956 -0.48484 -0.46567 -0.45283 -0.44607 -0.44180 -0.43703 -0.42938 -0.39877 -0.38898 -0.38344 -0.37654 -0.37440 -0.37268 -0.36490 -0.35357 -0.33741 -0.27884 -0.05629 0.00671 0.06051 0.06983 0.07260 0.08751 0.12502 0.15487 0.15813 0.16020 0.16843 0.17115 0.18161 0.18829 0.20319 0.20875 0.21365 0.21584 0.22087 0.22736 0.23186 0.23555 0.24279 0.24801 0.26010 0.27719 0.28443 0.29594 0.30309 0.32371 0.32790 0.33722 0.36161 0.36347 0.37834 0.38767 0.40157 0.40997 0.41563 0.42154 0.43585 0.43905 0.45976 0.48652 0.50147 0.50399 0.50966 0.51101 0.52366 0.52813 0.53337 0.53969 0.55196 0.56168 0.56522 0.57832 0.58264 0.59122 0.59848 0.61145 0.61288 0.62198 0.63858 0.64682 0.65859 0.66708 0.68242 0.68527 0.69685 0.70252 0.71188 0.71848 0.72513 0.72836 0.73284 0.73647 0.73935 0.74392 0.75037 0.75780 0.76132 0.76600 0.77209 0.77816 0.77951 0.78547 0.79199 0.79991 0.80728 0.81625 0.82261 0.82705 0.83949 0.84979 0.86618 0.88562 0.89567 0.90940 0.91737 0.92338 0.93614 0.95513 0.96606 0.97829 0.99038 1.02921 1.04710 1.05802 1.06900 1.08428 1.09332 1.10017 1.11313 1.12800 1.13399 1.15480 1.16484 1.17015 1.17887 1.18913 1.19586 1.21337 1.22353 1.23116 1.23931 1.24432 1.24749 1.27158 1.27444 1.29254 1.30773 1.31654 1.33120 1.34769 1.35331 1.37107 1.38593 1.39512 1.41711 1.42990 1.43657 1.44155 1.46160 1.47876 1.48704 1.51415 1.52464 1.52572 1.53184 1.55182 1.58364 1.59106 1.60171 1.60478 1.60946 1.64830 1.65985 1.66469 1.68676 1.68908 1.69317 1.70136 1.71161 1.74434 1.74974 1.76416 1.77631 1.80037 1.81248 1.81691 1.83093 1.83494 1.84551 1.85837 1.86974 1.87156 1.88155 1.88478 1.89132 1.89510 1.89946 1.93460 1.93897 1.94868 1.96529 1.97267 1.97713 1.98797 1.99613 2.00241 2.00752 2.01585 2.02334 2.03912 2.04960 2.05949 2.06999 2.08565 2.09270 2.10079 2.10889 2.12598 2.15437 2.20101 2.21502 2.22628 2.23975 2.24741 2.25279 2.26962 2.29312 2.30539 2.33311 2.34068 2.36598 2.39767 2.40700 2.41313 2.42737 2.43062 2.43986 2.44341 2.46238 2.50304 2.51035 2.52231 2.52802 2.54452 2.56957 2.60503 2.61454 2.63039 2.64049 2.65050 2.69368 2.71316 2.73057 2.74259 2.75705 2.76082 2.76471 2.76992 2.78464 2.79841 2.80660 2.81540 2.82301 2.82513 2.84396 2.88862 2.89689 2.90514 2.91757 2.91999 2.93392 2.95874 2.96646 2.98012 2.99113 2.99432 3.01403 3.03418 3.07045 3.08302 3.12119 3.13938 3.18297 3.19432 3.20795 3.23690 3.25713 3.27340 3.28198 3.30239 3.32687 3.33482 3.43383 3.49617 3.54102 3.55861 3.56289 3.61911 3.68536 3.69877 3.74536 3.74904 3.77178 3.79017 2-A. -2.70708289e+00 -2.74350402e-01 -3.69881288e-01 2.05969866e+02 1.33443759e+01 1.83113819e+02 -1.26069653e+01 -4.11167735e+00 1.37486493e+02 -354.8871 -7.2013 -1.8385 -0.0008 -0.0007 -0.0004 5.5455 37.8079 46.7383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -354.8869 37.7996 46.7243 60.0037 63.6999 81.5552 86.7978 90.9939 110.0894 115.8898 124.5814 142.8554 159.6616 177.0588 191.1115 199.4013 211.9838 266.2326 272.0869 327.4807 332.0668 337.8714 388.9520 407.9984 429.8821 448.5617 508.8577 544.7508 592.8508 635.5504 638.7067 665.2119 693.1882 714.5692 734.3247 740.9177 750.9931 760.5440 800.5357 815.5044 872.9075 877.3876 895.5207 898.4750 913.6090 923.4487 929.3849 946.4638 958.5825 995.5125 1003.8007 1077.0493 1081.9544 1109.0322 1126.2444 1129.4211 1156.8386 1182.0418 1185.1522 1185.5946 1219.3943 1223.0992 1294.4228 1298.8804 1300.4022 1354.5960 1357.0365 1357.6319 1369.9848 1395.9374 1469.4229 1472.3241 1476.7701 1478.8844 1483.4983 1487.1626 1488.1183 1523.7836 1575.8128 1629.7267 1669.5734 1719.1981 1763.4622 1779.0270 1833.3145 1845.6022 3063.9467 3064.3979 3071.9698 3077.8859 3163.5234 3169.5364 3207.4000 3208.7107 3245.9632 3307.7493 3322.0758 3327.3746 3649.7883 3.7645 5.7415 7.1191 8.5680 5.0427 4.7614 4.3659 5.4837 5.1943 4.0484 5.1912 1.2878 4.7879 2.0532 1.6797 3.7293 3.3886 6.3713 4.9099 6.3243 4.2185 5.0999 5.6129 5.6422 11.0486 5.6247 3.6351 9.0394 2.0872 2.0829 3.4026 4.0468 3.6991 3.3619 7.4178 4.2863 1.3011 1.1694 7.1823 5.6119 2.2089 1.3506 2.3123 2.6092 1.3381 2.8057 2.0942 4.0618 2.7738 1.9918 1.6017 1.4836 1.8904 2.3314 6.9350 3.6193 2.2363 1.7629 1.2963 1.3006 1.4439 1.5333 2.9900 2.7508 2.4121 1.6959 1.4498 1.4674 4.1536 2.8462 1.0417 1.0494 2.2641 1.1252 1.0927 1.2216 1.4844 5.6493 5.0730 1.3689 3.1754 10.0888 5.6328 6.6761 10.9428 10.5775 1.0319 1.0317 1.0905 1.0912 1.1079 1.1084 1.1082 1.1083 1.0901 1.0933 1.0929 1.1125 1.0836 0.2793 0.0048 0.0092 0.0182 0.0121 0.0187 0.0194 0.0268 0.0371 0.0320 0.0475 0.0155 0.0719 0.0379 0.0361 0.0874 0.0897 0.2661 0.2142 0.3996 0.2741 0.3430 0.5003 0.5534 1.2030 0.6668 0.5546 1.5805 0.4322 0.4957 0.8178 1.0551 1.0473 1.0114 2.3567 1.3863 0.4323 0.3985 2.7119 2.1989 0.9916 0.6126 1.0926 1.2410 0.6580 1.4096 1.0657 2.1438 1.5017 1.1630 0.9509 1.0140 1.3039 1.6895 5.1828 2.7201 1.7633 1.4513 1.0727 1.0771 1.2650 1.3514 2.9517 2.7343 2.4032 1.8335 1.5730 1.5935 4.5931 3.2678 1.3252 1.3403 2.9092 1.4499 1.4168 1.5918 1.9367 7.7284 7.4221 2.1422 5.2150 17.5688 10.3206 12.4491 21.6696 21.2279 5.7075 5.7083 6.0632 6.0903 6.5326 6.5605 6.7169 6.7232 6.7671 7.0477 7.1066 7.2570 8.5043 141.9965 3.0424 1.0219 0.3638 3.3021 0.8730 0.2426 0.5271 1.2294 0.5337 1.5322 0.9622 9.7327 1.2073 3.4229 12.3715 1.3092 9.2702 28.5804 28.2172 19.4035 20.3286 8.2665 4.0761 10.9341 31.9856 6.7800 3.5580 17.7647 15.8466 1.3302 1.7703 11.9059 10.7167 10.3518 8.6465 0.8242 108.5783 2.1343 14.2659 34.5541 39.1739 5.2104 15.5524 19.6856 9.3561 17.4185 3.4813 23.5402 10.0256 12.1112 46.6249 86.9543 20.5776 39.9779 47.8768 102.0273 21.2412 1.1080 1.0625 1.0897 4.8549 17.2329 26.1399 148.0494 47.0747 10.8335 3.5667 205.5441 329.5104 7.9496 6.3734 27.9738 31.7059 28.3668 16.1629 111.8040 3.0411 19.2090 282.1141 155.7957 7.2394 34.3141 417.4380 234.2311 380.6318 34.1297 27.5039 55.3752 49.8132 13.8277 7.1781 8.5549 2.1375 1.1292 14.7697 607.2265 12.6076 132.8678 0.04 -0.05 0.05 0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.00 0.01 -0.02 0.02 0.02 -0.03 0.01 -0.03 0.02 0.03 -0.05 0.05 0.04 -0.02 0.02 0.04 -0.02 0.02 0.01 -0.00 0.00 0.02 -0.06 0.03 0.00 -0.01 0.00 0.01 -0.02 -0.06 -0.01 0.01 -0.00 0.30 -0.77 -0.22 -0.19 0.37 -0.09 -0.01 0.05 -0.05 -0.04 0.04 -0.01 -0.03 0.05 0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.03 0.02 0.03 -0.01 0.02 -0.01 0.00 0.04 -0.01 0.01 0.03 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.02 0.03 0.01 -0.03 0.00 0.06 -0.14 0.07 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 -0.06 0.05 0.03 0.01 0.01 0.05 -0.02 0.17 0.07 -0.03 0.22 0.06 -0.03 0.21 0.10 -0.06 0.32 0.02 0.01 0.03 0.01 0.02 -0.03 0.06 -0.01 0.12 0.07 -0.02 0.13 -0.00 -0.03 -0.09 0.05 -0.00 -0.11 0.02 -0.03 -0.11 0.02 0.02 -0.06 0.03 -0.05 -0.13 0.01 0.03 -0.06 -0.07 -0.04 -0.05 -0.12 -0.05 -0.09 -0.11 -0.02 0.05 0.00 0.01 -0.08 -0.18 -0.04 0.08 0.02 0.00 -0.15 0.04 0.04 -0.04 -0.06 0.02 0.11 -0.12 0.07 0.22 -0.07 0.09 0.25 -0.22 0.05 0.22 -0.10 0.10 0.27 0.11 0.07 -0.06 0.14 0.12 -0.02 0.15 0.06 -0.11 0.10 0.06 -0.07 0.04 0.02 -0.09 -0.01 -0.01 -0.07 -0.02 -0.05 -0.09 0.07 -0.00 -0.12 -0.01 -0.01 -0.00 0.01 -0.03 0.04 0.01 -0.05 0.08 0.02 -0.04 0.05 0.02 -0.06 0.12 -0.00 -0.01 -0.01 0.00 -0.00 -0.03 -0.00 -0.03 0.05 -0.00 -0.03 0.07 0.03 -0.01 0.03 0.04 -0.04 0.07 0.06 -0.05 0.09 -0.01 -0.00 -0.01 0.09 -0.09 0.15 -0.02 -0.02 -0.03 0.01 -0.01 -0.06 0.00 0.01 -0.06 -0.05 0.11 -0.03 0.01 -0.01 -0.05 -0.23 0.44 0.07 0.00 -0.01 -0.04 -0.01 -0.02 -0.07 0.09 -0.16 -0.13 0.01 -0.01 -0.09 0.17 -0.29 -0.22 -0.19 0.27 -0.33 -0.01 0.09 0.32 -0.04 -0.02 -0.07 -0.05 -0.04 -0.08 -0.06 -0.02 -0.06 -0.04 -0.01 -0.05 0.01 -0.02 0.02 -0.00 0.02 -0.01 0.05 0.00 0.04 0.06 -0.06 0.10 0.09 -0.01 0.03 0.03 0.08 -0.11 0.08 0.06 -0.04 -0.01 0.12 -0.20 0.09 0.09 -0.04 0.04 0.03 -0.07 0.01 0.02 -0.09 0.12 0.01 0.05 0.15 -0.02 0.12 0.01 0.09 -0.00 0.02 0.01 0.09 -0.07 0.17 -0.07 0.10 -0.05 0.08 -0.21 0.35 -0.25 0.06 -0.11 0.05 -0.01 -0.12 0.01 -0.01 -0.12 0.01 -0.04 -0.06 0.02 -0.02 -0.11 0.00 -0.10 0.08 0.05 -0.03 -0.05 -0.01 -0.01 -0.16 0.02 -0.01 -0.14 -0.02 -0.11 0.03 0.01 -0.08 -0.06 -0.04 -0.27 0.14 -0.09 -0.05 0.14 0.19 -0.00 -0.15 0.02 0.01 -0.21 0.04 -0.07 -0.12 0.01 0.05 -0.10 0.00 0.11 -0.08 0.16 0.09 -0.01 0.07 -0.02 0.13 -0.03 0.00 0.00 0.13 -0.00 0.01 0.06 -0.03 0.04 -0.13 -0.05 0.03 -0.12 -0.04 0.05 -0.21 -0.07 0.04 -0.18 -0.01 0.02 -0.02 -0.01 0.03 -0.01 -0.03 0.01 0.01 -0.05 0.01 0.03 -0.09 -0.07 -0.02 0.14 -0.14 0.09 0.02 -0.12 -0.02 0.01 -0.05 0.08 0.00 -0.15 -0.11 -0.01 -0.09 0.04 0.07 -0.06 0.02 0.11 -0.11 0.03 0.04 0.02 0.01 0.03 -0.00 0.00 0.05 0.04 0.01 0.03 -0.02 0.05 -0.01 0.08 -0.06 -0.01 0.08 0.02 -0.08 0.20 0.06 -0.07 0.16 0.03 -0.20 0.27 -0.00 -0.04 0.29 0.17 -0.07 0.14 -0.06 -0.11 0.23 -0.12 -0.01 0.11 -0.09 -0.15 0.12 0.02 0.13 -0.10 0.13 -0.09 -0.04 0.03 -0.17 -0.07 -0.07 0.24 -0.19 0.13 0.03 -0.04 0.02 0.04 -0.05 0.09 -0.01 0.01 -0.13 0.06 -0.07 0.19 -0.03 0.05 -0.26 0.06 -0.08 0.18 0.07 -0.10 0.28 -0.01 0.02 -0.16 -0.04 0.06 -0.29 0.02 -0.01 0.00 -0.03 0.02 -0.05 -0.02 0.03 -0.04 0.03 -0.02 0.02 -0.05 0.08 -0.09 0.06 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.03 0.04 -0.00 0.02 -0.00 -0.07 0.02 0.08 0.00 -0.05 0.05 -0.06 0.13 -0.07 0.09 -0.11 0.04 0.10 -0.14 0.08 0.14 -0.14 0.09 0.08 -0.14 0.08 0.07 -0.15 0.10 -0.13 0.21 -0.08 -0.16 0.30 -0.15 -0.07 0.18 -0.12 -0.20 0.20 0.02 -0.00 0.00 -0.02 0.03 -0.03 0.03 0.02 -0.03 0.01 -0.06 0.04 -0.07 0.02 -0.02 -0.02 0.02 0.00 0.18 0.03 0.08 -0.05 0.02 -0.01 0.32 0.03 0.14 -0.13 0.02 -0.06 0.19 0.01 -0.09 0.27 0.03 0.06 -0.17 0.04 0.09 -0.30 0.06 0.04 0.01 0.00 -0.01 0.04 0.04 0.02 0.06 0.03 -0.03 -0.04 0.05 0.03 0.12 0.02 -0.04 -0.05 0.00 -0.04 -0.04 0.02 -0.05 -0.03 -0.01 -0.01 -0.05 -0.01 -0.06 -0.03 0.02 -0.04 -0.07 -0.02 -0.06 -0.01 -0.02 -0.08 -0.04 -0.07 0.07 -0.03 -0.15 0.21 0.02 -0.13 0.17 0.00 -0.28 0.27 -0.04 -0.10 0.30 0.15 -0.05 -0.11 -0.03 -0.05 -0.16 -0.03 -0.09 -0.09 0.00 -0.02 -0.09 -0.04 -0.00 -0.03 -0.00 0.06 0.02 -0.04 0.08 0.07 0.01 -0.02 -0.01 0.07 -0.05 0.06 0.11 -0.03 0.02 0.06 -0.11 0.06 -0.11 -0.00 -0.00 0.09 -0.15 0.08 -0.26 0.00 0.02 0.20 0.04 0.03 0.23 -0.11 0.09 -0.07 -0.18 0.13 -0.16 -0.11 -0.02 0.03 0.03 -0.01 0.04 -0.04 -0.03 -0.01 -0.04 0.04 0.10 -0.04 -0.06 -0.07 -0.03 0.02 0.07 -0.01 -0.00 -0.05 -0.02 -0.02 -0.07 -0.01 -0.01 -0.02 0.06 0.02 -0.07 -0.04 0.02 -0.01 0.06 0.08 -0.18 0.14 -0.07 0.03 0.01 -0.04 -0.03 0.04 -0.09 -0.04 0.04 -0.08 -0.04 0.08 -0.10 -0.03 0.02 -0.12 -0.08 0.27 -0.09 0.01 0.32 -0.09 0.10 0.29 -0.10 -0.02 0.29 -0.12 -0.06 0.03 0.03 0.09 -0.11 0.01 0.08 -0.15 -0.04 0.00 0.08 -0.02 0.03 -0.02 -0.08 -0.00 -0.16 0.16 0.00 0.01 0.18 0.04 -0.26 0.24 -0.00 0.07 0.28 0.06 -0.16 -0.00 -0.02 -0.24 -0.04 -0.04 0.08 0.03 0.03 0.24 -0.00 0.05 0.03 -0.10 0.05 -0.15 -0.03 -0.05 -0.07 -0.04 0.02 -0.02 -0.12 -0.01 -0.09 0.01 0.04 0.02 -0.08 0.03 0.09 0.02 -0.05 0.11 -0.02 -0.05 0.09 -0.00 -0.01 0.05 0.04 -0.06 0.03 0.01 0.02 0.03 0.09 -0.04 0.04 -0.01 -0.07 0.16 -0.01 0.02 0.09 0.07 0.15 0.15 0.06 0.16 -0.06 0.09 0.11 0.11 0.13 0.26 0.01 -0.04 -0.05 0.01 -0.09 -0.06 -0.02 -0.03 -0.01 0.03 -0.04 -0.07 -0.12 -0.08 -0.05 0.03 -0.13 0.03 0.08 -0.12 0.09 -0.23 0.01 -0.11 0.00 -0.05 -0.06 -0.06 0.07 0.07 0.04 0.10 0.04 -0.12 0.12 0.13 0.09 0.17 0.07 -0.08 -0.02 0.00 -0.13 -0.06 0.01 0.08 0.02 -0.05 0.17 0.01 -0.06 0.01 0.01 -0.05 -0.01 -0.08 0.04 -0.01 -0.01 0.01 0.01 -0.09 -0.06 -0.02 0.02 0.03 -0.02 -0.09 -0.06 -0.02 -0.07 0.09 -0.02 -0.07 0.09 -0.04 -0.01 0.04 0.01 -0.03 0.06 0.03 0.04 0.01 0.02 -0.02 -0.01 0.05 0.04 0.10 -0.12 -0.02 -0.02 -0.06 -0.06 -0.18 -0.13 -0.09 -0.22 0.07 -0.04 -0.17 -0.07 -0.09 -0.25 0.15 0.22 0.03 0.18 0.35 0.08 0.20 0.20 -0.15 0.14 0.25 0.10 -0.01 -0.11 -0.00 0.02 -0.03 -0.08 0.01 0.07 -0.06 -0.03 -0.10 0.09 0.04 -0.01 0.08 0.04 -0.00 -0.06 0.02 -0.01 -0.03 0.04 0.00 -0.12 0.00 -0.02 -0.07 0.05 0.00 0.02 0.06 0.00 0.00 0.02 -0.01 0.06 0.01 -0.01 0.07 0.15 -0.20 0.20 -0.05 0.08 -0.11 0.03 -0.04 0.02 0.04 0.01 0.13 0.00 -0.01 -0.02 0.00 0.03 0.21 -0.08 0.03 -0.02 -0.03 -0.04 -0.01 -0.06 0.01 -0.05 -0.05 0.02 -0.03 -0.01 -0.01 -0.07 -0.03 -0.01 -0.06 -0.02 0.03 0.01 -0.10 0.03 -0.06 -0.10 0.05 -0.12 -0.09 -0.05 -0.18 -0.11 0.15 -0.19 -0.11 0.07 -0.02 0.04 0.10 -0.02 0.06 0.15 0.01 0.05 0.10 -0.10 0.04 0.12 -0.00 -0.03 0.08 -0.04 0.13 -0.16 0.23 0.24 -0.35 0.31 -0.13 0.16 -0.26 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.02 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 0.02 -0.01 0.03 0.02 0.02 -0.04 -0.00 -0.01 0.01 0.02 0.05 -0.06 -0.02 -0.01 0.02 0.00 0.00 0.00 0.03 0.02 -0.05 -0.01 -0.02 0.00 0.01 0.24 -0.42 -0.18 -0.21 0.43 -0.33 -0.12 0.07 0.58 0.02 0.03 0.02 0.03 0.04 0.04 0.03 0.03 -0.01 0.03 0.04 0.03 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.03 -0.03 -0.02 0.02 -0.02 -0.11 0.06 -0.16 -0.02 -0.08 0.12 -0.07 -0.09 0.10 0.04 -0.14 0.24 -0.06 -0.14 0.19 -0.06 0.02 -0.06 -0.01 0.04 -0.03 -0.13 0.01 -0.10 -0.19 0.02 -0.10 0.15 -0.11 0.10 0.13 -0.12 0.12 0.08 -0.04 0.04 -0.07 0.01 -0.08 -0.04 0.13 -0.13 -0.18 0.02 -0.01 0.02 0.01 0.01 0.02 0.02 0.02 0.02 0.01 0.00 -0.02 0.07 -0.00 0.04 -0.01 -0.01 -0.04 0.17 -0.03 -0.01 -0.03 0.02 0.02 0.02 0.01 0.03 0.00 0.01 0.08 -0.07 -0.02 0.02 0.07 -0.04 -0.00 -0.01 0.09 -0.03 0.02 0.01 -0.00 -0.19 0.05 -0.25 0.13 -0.01 0.15 0.17 -0.02 0.04 -0.05 0.01 0.07 -0.05 0.01 0.25 -0.19 0.19 0.22 -0.18 0.23 0.02 -0.03 0.04 0.02 -0.02 -0.03 0.01 -0.02 -0.04 0.02 -0.02 -0.05 -0.00 -0.02 -0.07 0.03 -0.03 0.03 0.04 -0.02 0.03 0.01 -0.03 0.01 0.00 -0.03 0.01 -0.03 0.03 -0.04 -0.02 0.02 -0.04 -0.01 0.01 -0.02 0.02 -0.01 0.01 0.02 -0.04 0.02 0.07 -0.02 -0.01 0.00 0.00 0.02 -0.00 0.03 0.03 0.02 -0.03 0.00 -0.02 0.01 0.02 0.01 0.01 0.01 -0.05 0.13 -0.03 -0.01 -0.11 0.06 0.04 -0.07 -0.02 -0.03 0.06 0.01 -0.16 0.23 0.08 -0.08 -0.10 0.11 0.09 0.13 -0.16 -0.02 0.09 -0.00 0.04 -0.30 0.11 -0.46 0.30 -0.11 0.35 0.42 -0.03 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.05 0.04 -0.06 -0.04 0.03 -0.06 -0.02 0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.01 0.01 0.01 -0.02 0.01 -0.02 -0.03 0.02 -0.00 0.01 -0.01 0.01 0.02 -0.01 -0.03 0.01 -0.00 -0.04 0.01 -0.00 0.02 -0.01 0.01 0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 0.02 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.00 -0.00 0.06 0.02 0.03 -0.05 -0.03 -0.02 -0.00 0.02 0.01 -0.01 -0.02 -0.03 0.02 -0.00 -0.01 -0.03 0.05 0.08 -0.13 -0.05 -0.04 0.07 0.02 -0.18 0.28 0.11 -0.16 -0.10 0.14 0.12 0.20 -0.13 0.03 0.03 0.03 -0.02 0.51 -0.06 0.46 -0.17 -0.07 -0.32 -0.20 0.18 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.03 -0.02 0.02 0.01 0.00 0.00 0.05 -0.07 0.03 0.03 -0.03 -0.01 0.04 -0.02 -0.04 0.01 -0.02 -0.02 0.04 -0.00 -0.07 0.03 -0.06 0.03 0.05 -0.06 0.04 0.06 -0.05 -0.01 0.07 -0.05 -0.02 -0.02 0.02 -0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.05 -0.05 0.02 0.01 -0.01 0.02 0.05 0.01 0.05 0.02 -0.04 0.05 -0.01 -0.08 0.01 -0.01 0.00 0.08 0.00 0.12 -0.03 0.02 0.01 0.07 -0.03 0.29 -0.11 -0.01 0.03 -0.02 -0.08 0.04 0.06 -0.02 -0.03 -0.08 -0.03 -0.14 -0.15 0.08 0.07 -0.14 -0.07 -0.06 -0.05 -0.10 -0.09 0.03 -0.19 0.26 -0.14 0.28 -0.27 0.13 -0.46 -0.37 0.13 0.01 -0.04 0.01 0.03 -0.02 -0.01 -0.05 0.06 -0.08 -0.04 -0.00 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.02 -0.00 0.04 -0.03 -0.04 0.02 0.01 -0.07 0.03 -0.02 0.10 -0.01 0.02 -0.03 0.03 0.02 -0.01 0.01 -0.03 0.29 -0.05 0.02 -0.16 -0.03 -0.09 0.05 -0.06 -0.25 0.16 -0.04 -0.16 -0.03 -0.01 0.08 0.19 -0.16 0.06 -0.11 0.06 0.12 -0.51 0.18 -0.16 -0.01 0.36 0.26 -0.12 -0.29 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.02 -0.06 -0.08 0.20 -0.19 0.02 -0.09 -0.16 0.02 -0.06 -0.23 0.07 -0.24 -0.17 0.07 -0.18 -0.12 -0.06 0.15 -0.16 -0.06 0.09 -0.08 -0.08 0.18 -0.10 -0.06 0.13 0.16 -0.01 0.04 0.09 0.01 -0.04 0.16 0.02 0.01 -0.04 0.04 -0.10 0.10 0.13 -0.05 0.15 -0.02 -0.19 0.01 0.01 -0.00 -0.06 0.01 -0.06 0.00 -0.03 0.09 0.09 -0.03 -0.01 -0.01 -0.04 0.10 0.09 -0.04 0.01 0.07 -0.04 -0.04 -0.03 -0.04 0.07 -0.04 0.03 -0.11 -0.15 -0.02 -0.18 0.03 0.10 -0.15 0.03 0.09 -0.14 -0.06 -0.01 -0.04 -0.10 -0.02 -0.12 -0.08 0.00 -0.02 -0.08 0.02 0.04 0.02 0.04 -0.13 -0.00 0.13 -0.12 0.23 -0.09 0.11 0.07 0.00 -0.02 -0.01 0.13 -0.08 0.09 0.02 0.04 0.02 0.01 0.05 0.14 -0.03 0.10 0.01 -0.06 0.11 0.06 0.11 -0.08 0.11 0.13 -0.06 -0.03 0.10 -0.06 -0.07 0.10 -0.03 -0.02 -0.05 0.03 -0.09 0.03 -0.04 -0.08 -0.02 -0.00 -0.03 0.03 -0.02 -0.06 -0.04 0.05 -0.01 -0.21 -0.08 -0.01 0.09 -0.01 -0.06 -0.02 -0.09 0.01 -0.05 0.14 0.15 -0.02 -0.01 -0.01 -0.08 0.14 0.15 -0.03 -0.01 0.12 -0.09 -0.06 -0.01 -0.10 0.09 -0.05 0.07 -0.16 -0.24 -0.00 -0.27 0.01 0.17 -0.23 0.08 0.19 -0.19 -0.13 0.01 -0.05 -0.23 -0.03 -0.21 -0.23 0.06 -0.03 -0.15 0.10 0.12 -0.02 -0.02 0.05 -0.05 -0.02 0.01 0.03 -0.10 0.08 -0.11 0.05 -0.09 -0.09 0.04 -0.03 -0.10 -0.03 0.05 -0.14 -0.05 0.06 -0.06 -0.07 0.08 -0.14 -0.08 0.11 -0.12 0.04 -0.03 -0.11 0.04 -0.01 -0.16 0.01 -0.02 -0.24 0.01 0.01 0.01 0.10 -0.10 -0.06 0.10 -0.19 -0.00 0.15 -0.17 0.08 -0.10 0.09 0.14 -0.01 0.08 -0.06 -0.28 0.07 0.02 -0.01 -0.01 0.10 -0.14 0.01 0.03 -0.00 0.03 -0.04 -0.01 -0.02 -0.01 -0.01 0.05 -0.06 -0.01 0.05 -0.06 -0.00 -0.04 0.02 0.02 0.05 0.04 0.03 -0.05 -0.01 -0.01 -0.09 0.10 0.08 -0.08 0.06 0.04 -0.06 0.09 -0.02 -0.06 0.14 0.03 0.03 0.15 -0.04 -0.12 0.10 -0.05 -0.14 0.22 -0.15 0.12 0.18 -0.05 0.11 -0.07 0.09 -0.15 -0.22 0.18 -0.28 -0.02 0.09 0.05 0.02 0.01 -0.01 -0.05 -0.01 -0.01 0.07 -0.02 -0.05 -0.08 -0.06 -0.03 0.03 0.07 0.04 0.07 0.10 0.01 -0.07 0.05 0.05 -0.14 0.06 0.05 0.06 -0.06 -0.02 -0.07 -0.00 -0.10 -0.01 0.00 -0.04 0.01 -0.04 -0.04 -0.00 0.05 0.08 -0.02 -0.19 -0.11 -0.01 -0.06 0.06 0.04 -0.15 0.07 -0.03 -0.01 -0.05 0.08 -0.01 0.03 0.12 0.10 -0.10 0.09 0.01 -0.07 0.08 0.06 0.03 -0.09 -0.03 -0.10 -0.11 -0.13 0.16 0.07 -0.01 0.29 -0.21 -0.27 0.25 -0.19 -0.20 0.19 -0.10 0.00 0.08 -0.18 -0.09 -0.05 -0.18 0.04 0.21 -0.13 0.02 0.14 0.06 -0.10 0.03 -0.00 -0.00 -0.07 0.11 -0.11 0.03 -0.14 0.04 -0.17 -0.03 -0.12 -0.09 -0.12 -0.00 0.05 -0.01 0.02 0.05 -0.19 0.04 0.12 0.06 0.09 0.11 -0.14 -0.09 -0.07 -0.19 -0.13 -0.06 0.02 -0.07 -0.08 0.12 -0.09 -0.08 -0.08 0.13 -0.01 0.08 0.06 0.05 0.03 0.07 -0.02 0.01 0.02 0.11 0.09 -0.08 -0.09 -0.04 0.10 0.20 -0.05 0.08 -0.00 -0.07 0.06 -0.02 -0.04 0.01 -0.04 0.10 0.02 0.01 -0.00 -0.01 -0.05 0.14 -0.03 -0.08 0.13 -0.01 0.04 -0.02 -0.05 -0.06 -0.06 -0.03 0.04 -0.01 0.02 0.09 -0.13 -0.09 0.07 -0.05 -0.03 0.05 -0.15 0.02 0.09 -0.27 -0.05 -0.11 -0.25 0.07 0.19 -0.19 0.08 0.25 0.01 0.10 -0.00 0.09 -0.00 0.18 -0.20 0.19 -0.10 0.10 0.04 0.09 0.00 -0.05 -0.05 -0.02 -0.01 0.02 0.03 0.00 0.02 -0.04 0.01 0.07 0.06 0.03 0.05 -0.03 -0.04 -0.05 -0.04 -0.05 -0.00 0.03 -0.02 -0.06 0.08 -0.03 -0.05 -0.00 0.01 0.09 -0.01 0.08 0.01 0.01 0.02 0.04 -0.02 0.05 0.01 0.02 -0.06 -0.08 0.09 -0.16 -0.07 -0.00 0.09 0.01 -0.05 -0.08 -0.07 -0.00 -0.01 0.11 0.05 0.04 -0.03 0.22 0.11 0.03 -0.01 0.07 0.19 -0.04 -0.08 -0.15 -0.13 -0.08 -0.00 -0.17 -0.12 0.09 -0.10 -0.05 0.16 -0.21 -0.21 0.15 -0.19 -0.15 0.09 0.12 -0.05 -0.22 0.20 0.04 -0.09 0.20 -0.08 -0.34 0.15 -0.06 -0.28 -0.00 0.05 0.02 -0.07 0.07 0.03 0.03 -0.02 0.13 -0.07 0.11 -0.03 -0.01 0.08 0.06 0.03 0.01 -0.04 -0.05 -0.01 -0.02 0.08 -0.02 -0.10 -0.09 -0.06 -0.07 0.05 0.07 0.06 0.09 0.10 0.07 -0.06 0.04 0.09 -0.13 0.06 0.07 -0.07 0.07 -0.18 0.08 -0.15 0.09 -0.03 -0.01 -0.04 0.01 -0.04 -0.03 -0.02 0.05 0.09 -0.07 0.21 0.18 -0.00 0.09 -0.03 -0.07 0.10 -0.09 -0.05 0.02 -0.02 0.08 0.07 -0.01 -0.05 -0.05 -0.02 0.04 0.07 0.19 0.05 -0.03 -0.06 -0.05 -0.04 -0.05 -0.08 -0.04 0.01 -0.04 -0.01 0.05 -0.13 -0.08 0.03 -0.08 -0.04 0.03 0.04 -0.00 -0.07 0.03 0.03 -0.08 0.06 -0.01 -0.10 0.03 0.00 -0.04 -0.12 0.01 -0.16 0.21 -0.21 0.07 -0.19 0.21 -0.31 0.25 -0.27 0.27 0.02 -0.07 -0.03 -0.02 -0.01 0.01 0.03 0.00 0.00 -0.05 0.01 0.04 0.06 0.04 0.02 -0.03 -0.05 -0.03 -0.03 -0.06 0.03 0.05 -0.04 -0.04 0.09 -0.06 -0.03 0.07 -0.10 0.07 -0.05 0.06 -0.09 0.01 -0.03 -0.01 0.01 -0.01 0.04 -0.00 0.02 0.01 -0.04 0.11 -0.04 0.11 -0.05 -0.06 0.09 0.02 -0.06 -0.10 0.01 -0.20 0.18 0.09 0.06 -0.39 -0.21 -0.12 0.07 0.23 0.40 0.13 0.02 -0.00 -0.02 0.03 -0.15 -0.04 -0.02 -0.03 0.07 0.01 0.02 -0.10 -0.04 -0.02 -0.08 -0.05 0.02 0.04 0.01 0.03 -0.01 -0.00 -0.05 0.05 0.01 0.09 0.00 -0.00 0.07 0.12 -0.04 0.16 -0.14 0.13 -0.08 0.14 -0.21 0.15 -0.11 0.13 -0.24 0.01 -0.06 -0.03 -0.02 -0.00 0.02 0.03 0.01 0.02 -0.06 0.02 0.06 0.06 0.05 0.05 -0.03 -0.05 -0.04 -0.06 -0.07 -0.03 0.04 -0.03 -0.06 0.09 -0.04 -0.04 0.01 -0.15 -0.18 0.07 -0.18 -0.15 0.05 -0.18 -0.15 -0.01 0.11 0.14 -0.04 0.21 0.20 0.02 0.11 0.09 -0.02 0.04 -0.00 -0.07 0.08 -0.02 0.00 0.01 0.03 -0.02 0.01 -0.01 0.05 0.02 0.02 -0.00 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.05 0.02 0.01 -0.03 -0.01 0.13 0.10 -0.07 0.13 0.11 -0.26 -0.35 -0.28 0.36 -0.20 -0.33 -0.01 0.03 0.02 0.04 -0.01 0.02 0.00 -0.01 0.02 0.08 -0.04 0.05 -0.01 -0.06 0.06 0.02 0.05 -0.05 0.04 0.06 -0.03 -0.03 0.05 -0.04 -0.03 0.04 -0.02 -0.08 0.05 0.06 -0.02 -0.07 -0.05 0.20 -0.08 0.14 0.03 -0.16 0.15 0.07 0.10 -0.07 0.02 -0.29 0.13 -0.01 -0.00 0.01 0.14 -0.23 0.05 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.07 -0.08 -0.17 -0.09 0.07 0.06 -0.42 0.29 -0.22 -0.38 0.13 -0.33 0.01 -0.04 0.00 -0.03 -0.01 0.01 0.01 -0.00 0.01 -0.05 0.00 0.04 0.03 0.02 0.03 -0.03 -0.03 -0.03 -0.06 -0.04 -0.05 0.02 -0.03 -0.04 0.02 -0.02 -0.07 -0.25 -0.12 0.14 0.25 0.22 -0.04 -0.04 0.09 0.08 0.04 -0.05 -0.03 -0.05 0.17 0.20 -0.01 0.26 0.14 -0.01 0.04 -0.01 -0.15 0.24 -0.06 -0.01 0.02 0.02 -0.01 0.03 -0.01 0.02 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.01 0.34 0.00 -0.22 -0.25 -0.31 -0.09 -0.22 0.01 0.12 0.26 0.16 0.10 0.02 0.01 0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 -0.01 -0.03 0.01 -0.03 -0.02 0.03 -0.02 0.02 -0.00 -0.05 0.02 -0.04 -0.03 -0.01 -0.02 -0.06 -0.00 0.00 0.06 -0.01 -0.04 -0.03 0.03 0.01 0.02 -0.10 0.10 0.14 -0.07 0.08 -0.06 -0.02 -0.03 0.09 0.36 0.14 -0.00 0.04 -0.04 -0.39 0.64 -0.15 -0.01 0.02 0.02 -0.01 0.03 -0.02 0.03 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.01 0.02 0.02 0.07 0.04 -0.01 -0.12 -0.00 0.23 -0.16 -0.13 0.14 -0.21 -0.02 0.01 -0.02 0.04 0.01 -0.00 0.03 0.01 -0.02 0.02 0.02 -0.03 0.01 0.01 -0.07 0.03 -0.01 0.02 0.05 0.00 -0.00 0.03 0.01 0.03 0.07 0.00 0.03 -0.02 -0.00 0.05 -0.06 -0.07 -0.02 0.03 0.09 -0.08 -0.11 -0.05 0.01 0.10 0.02 -0.01 -0.20 0.39 0.14 0.01 -0.00 -0.02 -0.40 0.63 -0.14 -0.01 0.05 0.02 -0.01 0.04 -0.02 0.02 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.13 -0.01 -0.05 0.04 0.05 0.01 -0.17 0.12 -0.08 -0.13 0.18 0.00 -0.00 0.01 -0.05 0.07 -0.24 0.06 -0.07 0.24 -0.13 0.16 -0.59 0.13 -0.16 0.58 0.04 -0.04 0.17 0.03 -0.04 0.12 -0.04 0.05 -0.18 0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.02 0.01 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.01 -0.00 -0.01 0.02 -0.02 0.02 -0.09 -0.00 0.00 -0.01 0.01 0.01 -0.02 -0.04 0.04 -0.10 -0.01 0.04 -0.12 0.02 -0.03 0.06 0.02 -0.03 0.06 0.03 -0.02 0.06 0.03 -0.01 0.02 0.01 -0.00 -0.01 -0.02 0.02 -0.01 0.03 -0.04 0.04 -0.02 -0.01 -0.00 -0.01 0.00 -0.01 -0.43 0.20 0.26 -0.14 -0.01 0.21 0.08 -0.44 0.25 -0.19 0.26 0.06 0.02 0.05 0.04 0.03 -0.08 -0.06 0.07 -0.01 -0.03 -0.04 -0.04 -0.03 0.08 -0.06 -0.03 0.08 0.04 0.00 0.02 0.07 0.00 -0.01 0.04 -0.01 0.15 0.12 0.01 -0.00 -0.03 -0.11 0.05 0.00 -0.02 0.02 -0.04 -0.17 0.03 -0.02 -0.13 0.03 -0.01 0.05 0.00 -0.01 -0.05 -0.05 0.12 -0.09 -0.07 0.07 -0.11 -0.02 0.02 -0.08 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.03 -0.09 -0.01 0.03 -0.09 0.01 -0.02 0.04 0.00 -0.03 0.07 0.02 -0.01 0.04 0.02 -0.01 0.04 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.24 0.21 0.25 0.11 0.05 -0.10 0.41 -0.57 -0.07 0.06 -0.02 0.01 -0.10 0.32 -0.17 -0.00 0.00 0.05 0.00 -0.13 0.02 0.00 -0.08 0.06 -0.03 -0.00 -0.01 -0.06 -0.03 -0.01 -0.02 -0.02 0.02 -0.06 -0.05 0.01 -0.08 -0.05 0.00 -0.01 0.02 0.08 -0.03 0.07 0.04 -0.03 0.03 -0.00 -0.01 0.08 0.18 0.02 -0.02 0.03 -0.01 0.00 -0.05 -0.01 0.05 -0.05 -0.06 0.03 -0.04 0.06 -0.06 0.26 0.00 -0.00 0.02 -0.01 -0.00 0.00 0.10 -0.11 0.35 0.06 -0.11 0.36 -0.03 0.05 -0.12 -0.06 0.05 -0.17 -0.04 0.04 -0.12 -0.06 0.04 -0.09 0.04 -0.05 -0.02 -0.02 -0.01 0.06 -0.03 0.10 -0.09 0.07 -0.06 0.08 0.05 -0.01 0.00 0.27 0.20 0.13 -0.00 0.01 0.07 0.14 -0.24 0.10 -0.04 0.08 0.02 -0.02 0.10 -0.01 -0.01 -0.03 -0.00 0.04 -0.04 -0.02 -0.03 -0.03 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.00 0.02 0.02 0.02 -0.03 -0.01 0.00 0.01 0.01 0.02 -0.00 -0.01 -0.02 0.02 0.02 0.02 0.01 -0.01 -0.08 0.01 0.01 -0.02 -0.06 -0.01 -0.03 -0.04 0.01 -0.08 0.21 -0.23 0.14 0.09 -0.14 0.31 0.01 -0.01 0.04 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.03 -0.03 0.12 0.03 -0.03 0.12 -0.01 0.01 -0.02 -0.02 0.00 -0.02 0.00 -0.01 0.01 -0.10 0.10 -0.31 0.08 0.19 0.14 0.13 -0.12 -0.18 -0.22 -0.09 0.05 0.02 0.00 0.01 -0.26 -0.12 0.06 0.03 0.19 0.07 0.03 -0.02 0.03 -0.05 0.10 0.01 -0.01 0.06 0.01 -0.01 0.07 -0.02 -0.00 -0.02 0.00 0.02 -0.03 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.01 0.02 0.02 0.01 -0.01 -0.04 0.01 0.00 -0.00 0.17 -0.14 -0.25 0.09 0.29 0.14 0.24 0.19 0.25 0.28 -0.20 -0.12 0.01 -0.01 0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.04 -0.04 0.13 0.04 -0.04 0.15 -0.00 0.01 -0.01 -0.03 0.01 -0.04 0.00 -0.00 -0.01 -0.03 0.03 -0.10 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.06 -0.02 0.01 -0.18 -0.14 -0.13 -0.32 -0.39 -0.32 -0.17 -0.02 0.00 -0.02 0.02 -0.15 0.11 0.08 -0.12 -0.10 0.02 0.13 0.16 0.01 0.01 0.04 -0.05 0.15 0.09 0.05 0.02 -0.15 -0.04 -0.12 0.20 0.16 -0.05 0.21 0.14 -0.07 0.01 0.02 0.07 -0.12 -0.04 -0.16 -0.06 0.05 0.21 -0.07 0.03 0.21 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.03 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.01 0.02 -0.03 0.09 0.00 -0.02 0.05 -0.11 0.12 -0.48 -0.13 0.13 -0.53 -0.01 0.01 -0.01 -0.01 0.02 -0.06 -0.02 0.03 -0.07 0.15 -0.18 0.56 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.02 0.03 -0.02 0.03 -0.01 -0.01 0.01 0.09 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.05 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.01 -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 -0.00 -0.00 -0.03 -0.00 0.02 -0.01 0.06 -0.04 0.05 0.05 -0.04 0.06 -0.01 0.01 -0.02 -0.00 0.00 -0.02 -0.02 0.02 -0.09 0.07 -0.09 0.31 0.09 -0.13 0.42 0.01 -0.01 0.04 0.00 0.00 -0.02 -0.01 0.01 -0.03 0.21 -0.24 0.75 0.00 0.01 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.02 0.01 -0.02 0.05 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.04 0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.02 0.02 -0.06 0.00 0.01 -0.02 0.02 -0.01 0.03 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.01 -0.02 -0.00 0.00 -0.00 -0.06 -0.16 -0.18 0.23 0.01 -0.25 0.28 -0.14 -0.26 -0.09 0.44 0.17 -0.01 -0.24 -0.07 0.06 -0.14 0.10 -0.16 0.02 -0.01 0.04 0.06 0.00 0.03 -0.07 -0.09 -0.10 -0.06 -0.02 0.01 0.04 0.09 -0.27 -0.16 0.02 -0.11 -0.04 0.06 0.02 0.05 0.13 -0.06 -0.02 0.01 -0.02 0.06 0.26 -0.04 0.01 0.17 -0.00 0.02 0.01 0.01 -0.02 0.01 -0.01 0.02 -0.00 0.00 0.03 -0.06 0.01 -0.10 0.29 0.04 -0.00 0.06 0.03 0.01 0.03 -0.06 0.09 -0.09 -0.01 0.01 -0.09 0.00 -0.03 -0.12 0.01 0.00 -0.23 -0.02 0.06 -0.12 0.10 -0.03 0.13 -0.06 0.10 0.01 -0.03 -0.03 -0.10 0.09 -0.11 0.12 -0.24 0.20 -0.24 0.00 0.03 -0.03 -0.09 0.14 -0.29 0.02 -0.08 0.05 -0.17 0.17 -0.02 -0.01 -0.00 -0.00 -0.01 0.10 -0.02 -0.01 -0.00 -0.01 0.03 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.02 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.01 -0.04 0.01 0.00 -0.01 0.06 -0.04 0.12 0.09 -0.12 0.06 -0.18 0.31 -0.12 -0.15 0.10 -0.35 -0.05 -0.03 0.06 0.03 0.02 -0.02 0.03 0.01 0.02 -0.01 0.03 0.15 -0.04 -0.02 -0.11 0.02 -0.04 -0.05 0.12 -0.08 0.25 -0.00 0.04 -0.00 0.08 0.01 0.04 0.06 0.01 0.02 -0.01 0.00 -0.06 -0.01 0.00 0.00 -0.10 -0.04 0.05 -0.01 -0.01 -0.00 -0.36 0.35 0.47 0.00 0.11 -0.06 0.29 -0.18 0.06 0.02 -0.04 -0.04 0.03 -0.12 0.05 -0.00 0.03 -0.04 -0.00 0.03 -0.02 -0.02 0.02 -0.00 0.00 -0.02 0.09 -0.05 -0.03 0.00 -0.15 -0.08 -0.06 0.03 0.03 -0.03 0.00 0.01 -0.04 -0.00 0.00 -0.00 0.02 -0.00 0.03 0.01 -0.00 0.01 0.01 -0.00 -0.02 0.03 0.00 0.02 0.02 -0.00 -0.08 0.00 0.25 -0.09 0.19 -0.12 0.11 -0.02 -0.00 -0.00 -0.01 0.04 -0.10 0.00 -0.01 0.09 0.10 -0.10 0.50 -0.12 0.09 -0.39 0.01 -0.02 -0.05 0.15 -0.13 0.59 -0.01 0.02 0.00 0.06 -0.03 0.13 -0.01 0.01 -0.02 0.02 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.10 -0.15 -0.16 0.01 -0.04 0.00 -0.11 0.09 -0.05 -0.02 0.02 0.01 0.00 0.04 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 0.03 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.00 0.07 -0.07 0.06 -0.05 0.06 -0.09 0.03 0.01 0.00 -0.04 0.00 -0.08 0.03 -0.03 0.06 0.13 -0.17 0.41 -0.04 0.13 -0.37 -0.02 0.03 0.04 -0.12 0.07 -0.25 0.01 -0.02 -0.02 -0.02 -0.04 0.07 0.02 -0.02 0.04 -0.05 0.01 -0.05 0.01 -0.01 0.01 0.02 0.04 -0.03 0.01 0.00 -0.01 -0.04 0.23 0.20 -0.08 0.03 0.06 0.02 -0.12 0.09 0.06 -0.04 0.03 -0.04 -0.04 -0.02 -0.00 -0.01 0.09 -0.09 -0.01 0.01 0.12 0.02 -0.01 -0.02 0.04 -0.11 0.03 0.02 -0.01 0.21 0.09 0.09 -0.05 -0.06 0.04 -0.05 -0.04 0.06 0.01 -0.01 -0.05 -0.09 -0.07 -0.24 -0.05 0.02 0.07 -0.05 -0.01 0.06 0.00 -0.03 0.01 -0.01 0.00 -0.00 -0.17 0.17 -0.14 0.14 -0.15 0.22 0.08 0.02 -0.03 -0.06 -0.00 -0.06 -0.00 -0.03 0.05 0.13 -0.19 0.31 -0.02 0.18 -0.29 -0.02 0.07 0.06 -0.17 0.11 -0.34 0.01 -0.06 -0.03 -0.08 -0.07 0.06 -0.01 -0.05 0.03 -0.06 0.01 -0.01 0.02 -0.01 0.01 0.09 0.09 -0.09 0.01 0.01 -0.01 0.23 0.19 -0.07 0.08 0.01 -0.04 0.16 -0.03 -0.00 -0.05 0.04 -0.04 0.03 0.00 0.03 -0.00 0.02 -0.09 0.07 0.01 -0.01 -0.09 -0.01 -0.00 0.02 -0.04 0.12 -0.05 -0.03 0.01 -0.23 -0.10 -0.09 0.05 0.06 -0.04 0.04 0.04 -0.06 -0.01 0.01 0.04 0.06 0.05 0.16 0.03 -0.01 -0.06 0.04 -0.00 -0.05 -0.00 -0.06 -0.01 -0.02 0.01 0.07 -0.29 0.07 -0.18 0.02 -0.11 0.24 0.01 -0.00 -0.01 0.02 0.02 0.04 -0.05 0.02 -0.02 -0.04 0.09 -0.22 0.00 -0.04 0.21 0.01 -0.00 -0.05 0.12 -0.12 0.53 -0.02 -0.02 0.01 -0.03 -0.02 0.01 0.04 -0.05 0.06 -0.06 0.04 -0.05 0.01 -0.01 -0.00 0.04 0.01 -0.03 0.00 0.00 -0.00 0.19 -0.01 -0.09 -0.00 -0.03 0.00 -0.06 -0.00 -0.03 -0.01 0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.00 0.04 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.02 -0.33 0.26 -0.27 0.26 -0.21 0.37 -0.02 0.02 -0.03 -0.02 -0.03 -0.02 0.04 -0.02 -0.01 0.01 -0.06 0.08 0.02 -0.02 -0.08 -0.02 0.01 0.05 -0.07 0.09 -0.32 0.02 0.03 0.02 -0.03 0.05 -0.03 -0.01 0.11 0.17 0.01 -0.10 -0.16 -0.01 0.02 -0.03 -0.01 -0.10 0.05 0.03 0.01 -0.00 0.12 -0.31 -0.20 0.01 -0.04 -0.01 -0.12 0.04 -0.09 -0.02 0.01 0.01 0.01 0.04 -0.01 0.00 -0.00 -0.01 0.04 -0.00 0.01 -0.04 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.03 0.03 0.04 0.09 0.02 -0.01 -0.03 0.02 0.01 -0.01 -0.06 0.12 0.09 -0.01 -0.09 -0.09 0.07 0.35 0.15 0.53 -0.31 -0.01 -0.06 -0.01 0.04 0.01 -0.02 -0.02 0.06 -0.01 -0.00 -0.05 0.01 0.14 -0.03 -0.10 -0.13 -0.00 -0.05 0.02 -0.02 0.07 -0.43 0.01 0.08 0.01 0.07 0.09 -0.04 0.09 -0.10 -0.05 -0.00 0.13 0.05 -0.02 -0.01 -0.01 -0.08 -0.09 0.02 -0.03 -0.02 0.01 -0.28 -0.41 -0.12 0.01 -0.04 -0.01 -0.17 0.11 -0.11 -0.01 -0.00 0.01 0.01 0.04 -0.01 0.00 -0.00 0.01 0.03 0.00 0.01 -0.04 -0.01 -0.00 -0.00 0.00 -0.02 0.02 0.01 0.00 0.04 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.01 0.03 0.03 0.03 0.09 0.02 -0.00 -0.02 0.02 0.00 -0.02 0.03 0.02 -0.04 0.02 0.06 0.03 -0.29 0.13 -0.36 0.12 0.03 0.26 -0.01 0.08 0.04 -0.17 -0.24 -0.01 0.24 -0.14 -0.11 -0.27 -0.17 -0.13 0.31 -0.13 0.03 -0.16 0.10 0.01 0.05 0.07 0.63 0.11 0.16 0.02 -0.10 0.19 0.10 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.03 -0.00 0.00 -0.00 0.07 0.08 -0.02 0.01 0.01 0.02 0.07 0.05 0.09 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.03 0.01 0.01 0.01 -0.00 0.02 -0.02 -0.01 0.00 -0.05 -0.02 -0.02 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.07 -0.02 0.00 0.01 -0.02 -0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 -0.02 -0.05 -0.00 -0.03 0.02 0.01 -0.02 -0.01 -0.01 0.04 0.03 -0.00 -0.02 0.01 0.01 0.02 0.04 0.02 -0.07 -0.06 -0.01 0.02 -0.03 -0.00 -0.01 -0.03 -0.09 -0.01 0.01 0.01 0.04 0.01 -0.03 0.02 -0.01 0.01 0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.02 -0.05 0.00 -0.00 -0.00 0.00 0.07 -0.27 -0.24 0.09 0.01 0.12 0.29 0.42 0.41 0.02 0.07 -0.06 -0.10 0.06 0.00 -0.03 -0.00 -0.07 -0.10 -0.04 -0.01 0.15 0.02 0.03 0.04 -0.02 0.11 -0.09 -0.06 0.00 -0.25 -0.12 -0.09 -0.00 0.03 -0.05 -0.01 0.01 -0.06 0.01 -0.03 -0.13 -0.12 -0.09 -0.35 -0.07 0.00 0.02 -0.07 -0.01 0.03 -0.01 0.03 0.00 0.00 0.00 0.01 -0.08 0.07 -0.07 0.09 -0.01 0.02 -0.04 -0.00 -0.03 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.10 0.10 0.06 -0.09 -0.17 -0.03 0.01 -0.06 -0.00 0.03 -0.02 -0.13 -0.01 0.06 0.03 0.02 0.07 -0.03 -0.08 0.06 -0.11 -0.09 0.09 -0.08 0.08 -0.10 0.11 0.02 -0.02 0.02 -0.01 0.02 -0.02 0.29 0.09 -0.03 -0.00 0.00 0.00 0.03 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -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 0.00 0.01 0.00 0.03 0.33 -0.41 0.29 0.31 -0.22 0.47 -0.07 -0.01 -0.04 0.02 0.01 -0.01 0.03 -0.00 -0.01 -0.24 0.20 0.13 -0.17 -0.33 -0.06 0.01 -0.11 -0.01 0.05 -0.04 -0.20 -0.02 0.11 0.05 0.03 0.12 -0.02 0.02 -0.03 0.05 0.02 -0.05 0.03 -0.03 0.04 -0.04 0.04 0.05 -0.01 0.01 -0.01 0.01 0.59 0.35 -0.06 -0.01 0.00 -0.00 0.05 -0.14 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.01 0.00 -0.15 0.15 -0.11 -0.19 0.09 -0.18 -0.06 -0.02 -0.02 0.04 -0.03 -0.02 -0.04 0.02 0.01 0.48 -0.36 -0.22 0.05 0.18 0.05 -0.03 0.05 0.02 -0.04 0.05 0.03 0.03 -0.00 -0.00 0.28 -0.02 -0.11 0.02 -0.01 -0.02 0.02 0.03 0.01 -0.00 -0.01 0.00 -0.13 -0.10 -0.00 -0.01 -0.00 0.00 0.54 0.29 -0.10 -0.01 0.01 0.00 0.04 -0.10 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 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 0.02 0.02 0.01 0.01 -0.04 -0.00 -0.05 0.03 0.07 -0.08 -0.04 0.03 -0.02 -0.03 -0.02 -0.00 0.09 0.04 -0.01 -0.16 0.07 0.07 0.40 0.57 0.07 0.05 -0.02 -0.01 0.18 0.07 -0.09 -0.06 -0.06 0.00 -0.37 -0.03 0.09 0.03 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.01 0.02 -0.10 0.10 0.16 -0.00 -0.00 -0.00 0.33 -0.04 -0.16 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 0.02 -0.04 -0.04 0.02 -0.04 -0.05 0.09 0.17 -0.06 -0.11 -0.02 0.13 0.00 -0.01 -0.02 0.01 -0.01 -0.00 -0.07 -0.02 0.01 0.26 -0.20 -0.12 -0.27 -0.37 -0.03 -0.06 0.01 0.02 -0.16 -0.05 0.05 0.08 0.04 -0.00 0.49 0.00 -0.15 0.02 -0.01 -0.02 -0.02 -0.03 -0.02 -0.00 0.01 0.01 -0.02 0.22 0.19 0.00 -0.00 -0.00 -0.07 -0.23 -0.10 0.00 -0.02 0.02 -0.03 0.09 0.04 0.01 0.01 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.03 -0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.02 0.01 -0.06 -0.05 -0.00 -0.05 -0.06 0.15 0.23 -0.02 -0.17 -0.08 0.22 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.00 0.00 0.04 -0.05 -0.02 -0.05 -0.05 -0.00 -0.01 0.00 0.00 0.01 0.02 -0.05 0.02 0.01 -0.00 0.13 0.00 -0.04 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.06 0.04 0.00 0.00 -0.00 -0.08 -0.08 -0.05 0.17 0.02 -0.18 0.18 -0.02 -0.21 -0.12 -0.03 0.04 -0.03 0.02 0.12 0.02 0.01 -0.01 0.01 -0.00 -0.02 0.05 0.11 0.30 -0.25 -0.14 -0.06 0.25 0.11 0.09 0.02 0.02 -0.04 0.24 0.18 0.03 0.25 0.10 -0.00 -0.10 -0.11 -0.28 0.06 0.05 -0.01 -0.03 -0.13 -0.40 0.02 0.03 -0.21 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.04 0.06 0.00 -0.05 -0.03 0.07 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.00 0.01 0.04 -0.06 -0.02 -0.00 0.03 0.01 0.00 -0.00 -0.00 0.05 0.02 -0.03 0.01 0.01 0.00 0.08 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.08 -0.07 -0.08 -0.42 -0.36 -0.44 0.07 0.03 0.00 0.01 0.02 0.06 0.01 -0.00 0.02 0.03 0.01 0.01 0.02 0.06 0.19 0.20 0.10 0.03 -0.18 -0.08 -0.09 0.07 0.02 0.06 -0.20 -0.17 -0.01 -0.22 -0.09 0.03 -0.08 -0.07 -0.16 0.07 0.06 0.11 0.01 -0.10 -0.28 0.04 0.02 -0.18 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.06 -0.00 0.02 -0.06 -0.12 -0.02 -0.08 0.07 0.04 0.25 -0.38 -0.16 0.21 0.61 0.12 0.07 -0.13 -0.05 0.26 -0.02 -0.13 -0.01 0.13 0.04 0.22 0.12 -0.04 -0.02 0.00 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.15 0.05 -0.05 0.00 0.00 -0.00 -0.23 -0.08 0.10 0.01 0.00 0.00 0.01 0.05 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 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 0.00 0.01 0.06 -0.02 -0.02 0.00 -0.02 -0.00 0.00 -0.02 0.00 0.00 -0.02 -0.04 0.04 0.00 -0.04 0.01 0.01 0.04 0.01 -0.14 -0.05 0.01 -0.10 -0.04 0.01 -0.49 0.19 0.17 -0.09 -0.00 0.02 0.12 0.07 -0.01 0.44 0.27 -0.05 0.06 -0.04 -0.02 0.54 -0.09 -0.19 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.05 -0.04 0.00 -0.00 0.00 0.00 0.09 0.04 -0.05 -0.00 0.01 0.01 0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.03 -0.02 0.01 0.00 -0.00 0.01 0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 0.03 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -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 -0.03 0.01 0.03 -0.05 -0.02 -0.06 0.10 0.04 0.16 -0.23 -0.10 0.55 0.09 0.13 -0.43 -0.35 -0.25 -0.01 0.06 -0.02 0.02 -0.14 0.03 0.11 -0.00 0.27 -0.09 -0.15 -0.25 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.05 0.03 -0.02 0.02 0.01 0.03 -0.05 -0.02 -0.08 0.11 0.05 -0.27 -0.05 -0.07 0.21 0.18 0.12 -0.02 0.12 -0.05 0.04 -0.28 0.07 0.21 -0.01 0.53 -0.17 -0.29 -0.50 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 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -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 -0.01 -0.00 -0.00 -0.01 0.22 0.17 0.23 -0.05 -0.02 0.00 0.00 -0.00 -0.03 0.01 0.01 -0.02 -0.01 -0.00 0.01 0.05 0.00 -0.01 -0.01 -0.04 0.08 0.02 0.06 -0.11 0.48 0.24 0.15 -0.18 -0.32 0.15 -0.29 -0.15 0.24 -0.07 -0.00 0.03 0.09 0.07 0.31 0.12 -0.08 -0.16 0.10 0.03 -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.00 0.02 0.05 0.05 0.10 0.03 0.01 -0.00 0.00 -0.01 -0.05 -0.00 -0.01 0.02 -0.03 -0.00 0.01 0.09 0.01 -0.03 0.00 0.02 -0.05 -0.01 -0.04 0.07 -0.30 -0.15 -0.09 0.12 0.20 -0.09 0.18 0.09 -0.16 -0.12 -0.00 0.05 0.17 0.14 0.57 0.22 -0.16 -0.30 0.19 0.06 -0.34 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.16 0.05 0.06 0.14 -0.00 -0.03 0.08 -0.02 -0.02 -0.14 0.22 0.09 0.23 0.20 0.01 -0.07 0.03 0.02 -0.06 0.06 0.04 -0.08 -0.08 -0.00 0.62 -0.18 -0.22 -0.02 0.07 0.08 -0.02 0.05 0.06 0.04 -0.17 -0.18 0.11 0.02 -0.03 -0.00 0.02 0.03 -0.08 0.01 0.02 -0.00 0.00 -0.01 0.06 0.04 0.05 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.02 0.02 -0.01 0.02 0.02 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.12 0.19 0.14 -0.20 0.06 0.20 -0.09 0.03 0.03 0.07 -0.00 -0.02 0.04 -0.01 -0.01 -0.07 0.11 0.04 0.11 0.09 0.00 -0.04 0.02 0.01 -0.01 0.05 0.02 -0.04 -0.05 -0.00 0.35 -0.10 -0.12 0.01 -0.06 -0.06 0.01 -0.07 -0.06 -0.03 0.17 0.17 0.05 0.02 -0.01 0.01 -0.02 -0.02 -0.02 -0.03 0.02 -0.04 -0.04 -0.06 0.38 0.32 0.38 -0.11 -0.06 0.05 0.02 -0.01 -0.06 0.03 0.00 0.03 0.04 0.01 0.02 -0.04 0.01 0.05 0.06 0.05 -0.05 -0.04 -0.03 0.01 0.01 -0.01 0.02 0.09 0.08 -0.05 0.09 0.07 -0.06 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.05 0.02 0.08 -0.05 0.00 0.08 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.16 -0.24 -0.12 0.25 -0.08 -0.21 0.09 -0.03 -0.03 -0.07 0.00 0.02 -0.04 0.01 0.01 0.07 -0.11 -0.04 -0.11 -0.10 -0.00 0.04 -0.02 -0.01 0.01 -0.04 -0.03 0.04 0.04 0.00 -0.34 0.10 0.12 -0.01 0.04 0.04 -0.00 0.04 0.04 0.02 -0.11 -0.11 -0.05 -0.02 0.01 -0.01 0.01 0.02 0.03 0.05 0.01 -0.05 -0.04 -0.07 0.45 0.35 0.45 -0.12 -0.07 0.05 0.02 -0.01 -0.08 0.03 0.00 0.04 0.05 0.02 0.02 -0.04 0.01 0.05 0.06 0.05 -0.05 -0.05 -0.03 0.01 0.01 -0.01 0.03 0.10 0.10 -0.06 0.09 0.08 -0.08 0.01 -0.01 -0.04 0.01 -0.00 -0.04 -0.05 0.02 0.11 -0.05 0.01 0.09 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.10 0.15 0.07 -0.17 0.06 0.13 -0.08 -0.12 -0.01 -0.06 0.04 0.02 0.10 0.08 0.00 0.25 -0.19 -0.10 -0.13 -0.33 -0.06 0.01 0.05 0.01 0.54 0.38 -0.03 -0.04 -0.04 -0.00 -0.08 -0.05 0.00 -0.01 -0.04 -0.03 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.06 0.01 -0.03 0.01 0.01 -0.00 -0.05 -0.03 0.06 0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 0.02 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.04 0.01 0.04 0.33 0.36 0.04 0.03 -0.00 -0.02 0.04 0.05 0.01 0.03 -0.02 -0.01 -0.05 -0.04 -0.00 -0.13 0.10 0.05 0.07 0.17 0.03 -0.00 -0.02 -0.00 -0.25 -0.17 0.02 0.02 0.02 0.00 0.04 0.02 -0.00 -0.02 -0.08 -0.07 0.00 -0.00 -0.01 -0.01 0.02 0.02 -0.01 -0.03 -0.04 0.02 0.01 -0.01 0.03 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.06 0.01 0.08 0.60 0.66 0.05 0.08 0.00 -0.06 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.02 -0.05 0.08 0.09 -0.00 -0.03 -0.04 -0.00 0.05 0.03 0.02 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.02 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.02 -0.00 0.01 0.01 -0.04 -0.10 -0.03 -0.00 -0.01 -0.01 -0.01 0.00 0.02 0.78 0.12 -0.58 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.05 -0.14 -0.24 -0.11 -0.10 0.27 0.18 0.41 0.28 0.19 -0.12 0.03 -0.01 -0.10 -0.01 -0.02 0.06 0.07 0.03 0.04 -0.06 0.01 0.06 -0.10 -0.08 0.05 0.09 0.04 0.03 -0.36 -0.11 -0.19 -0.28 -0.11 0.07 -0.20 -0.23 0.04 0.01 -0.01 -0.04 0.04 0.03 0.02 -0.07 0.03 0.11 -0.06 0.01 0.11 0.01 0.01 0.01 -0.00 0.00 0.01 0.02 0.02 -0.00 -0.12 -0.01 0.09 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.03 -0.00 0.01 0.01 -0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.04 -0.02 0.06 -0.08 -0.09 -0.17 0.23 0.09 0.12 -0.01 0.02 0.01 -0.12 0.09 0.26 0.02 -0.00 0.04 0.04 0.00 -0.02 0.06 -0.02 -0.09 0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.02 -0.02 -0.00 -0.03 0.03 -0.02 0.01 -0.01 -0.05 0.02 0.03 0.11 -0.27 -0.13 -0.43 0.03 0.02 -0.49 0.08 -0.22 -0.42 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.04 0.00 -0.03 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 0.01 0.00 -0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.06 0.04 0.03 0.04 -0.03 -0.02 -0.01 0.02 0.02 -0.04 0.02 -0.01 0.66 -0.04 -0.49 0.20 0.21 0.10 -0.20 -0.41 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 0.02 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 -0.02 0.00 0.01 -0.05 -0.01 -0.18 0.60 0.35 0.26 0.42 -0.32 -0.23 -0.21 0.17 -0.00 0.00 -0.00 0.01 -0.07 0.01 0.05 -0.02 -0.02 -0.02 0.02 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.06 -0.05 -0.00 0.15 0.01 -0.03 -0.14 -0.07 0.01 -0.11 0.22 0.08 0.02 0.23 0.06 -0.13 -0.00 0.03 0.53 0.43 -0.03 0.16 0.02 -0.03 -0.44 0.10 0.15 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 -0.03 0.05 -0.01 -0.01 -0.02 0.02 0.02 0.02 0.01 0.01 0.00 0.01 0.02 0.04 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.13 -0.01 0.04 -0.06 0.06 -0.05 0.05 0.01 -0.13 0.00 0.00 -0.01 0.06 -0.02 0.10 0.01 -0.00 0.05 -0.04 0.03 0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 -0.02 -0.00 0.00 0.02 0.01 -0.00 0.01 -0.03 -0.01 -0.00 -0.03 -0.01 0.02 -0.00 -0.00 -0.07 -0.05 0.00 -0.02 -0.00 0.00 0.06 -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 0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.00 0.01 0.04 0.03 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.02 0.03 -0.04 -0.02 0.03 0.61 0.02 0.25 -0.18 0.28 -0.23 0.21 0.07 -0.56 0.00 -0.00 -0.01 0.05 0.02 0.08 -0.03 0.01 0.05 -0.04 0.01 0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.03 0.02 0.00 0.01 0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 -0.04 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.03 0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.01 0.03 -0.04 0.04 -0.03 0.01 -0.02 -0.07 -0.04 -0.02 0.03 -0.30 0.11 -0.45 0.38 -0.20 0.18 0.53 0.35 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.02 0.06 0.04 -0.01 0.01 -0.01 -0.03 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.02 -0.04 -0.02 0.01 -0.08 -0.03 -0.03 0.27 0.02 0.12 0.62 -0.11 0.14 0.33 0.47 0.33 0.00 0.01 0.02 -0.05 -0.06 -0.07 -0.00 0.01 -0.12 -0.02 -0.06 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.05 -0.05 -0.00 -0.01 -0.00 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 0.01 -0.01 0.02 -0.02 -0.03 -0.06 0.05 0.01 0.01 0.00 0.01 0.00 -0.03 0.05 0.13 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.03 -0.02 -0.07 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.03 0.00 -0.01 0.18 -0.07 0.07 0.05 0.11 0.16 -0.02 -0.04 -0.07 0.18 0.27 0.27 0.10 -0.10 0.61 0.18 0.39 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 -0.11 0.45 0.15 -0.08 0.05 0.03 0.04 0.10 0.02 0.30 -0.25 -0.14 -0.24 -0.40 -0.05 -0.06 -0.24 -0.05 0.24 -0.06 -0.10 0.18 -0.19 -0.10 -0.25 -0.15 0.04 -0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.00 0.00 -0.00 0.02 -0.05 -0.01 0.00 0.00 -0.00 0.01 0.09 -0.18 -0.00 0.01 -0.00 0.02 -0.04 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 0.02 0.03 -0.00 0.00 -0.02 0.00 0.27 0.07 -0.04 0.14 -0.29 -0.11 0.00 0.32 0.09 -0.37 0.03 0.09 -0.34 -0.18 0.03 -0.17 -0.05 0.02 0.36 0.28 0.01 -0.13 -0.03 0.02 0.18 -0.07 -0.06 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.08 -0.01 -0.01 -0.00 -0.00 0.00 0.10 -0.09 0.27 0.00 -0.02 -0.00 -0.01 0.05 0.01 0.00 0.01 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.03 -0.00 -0.02 0.04 0.02 0.00 -0.04 -0.01 0.06 -0.01 -0.02 0.04 0.01 -0.01 0.00 -0.02 -0.00 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.04 -0.01 -0.02 0.05 0.03 -0.02 0.07 0.04 -0.03 -0.01 -0.01 -0.00 -0.03 0.03 -0.05 -0.01 -0.00 0.00 0.35 -0.37 0.82 0.02 -0.05 0.00 -0.06 0.12 0.00 0.01 0.02 0.01 0.02 0.01 -0.01 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 0.01 -0.05 -0.03 0.02 -0.04 -0.02 0.00 -0.01 -0.05 -0.02 -0.04 0.04 0.04 0.22 0.06 -0.03 -0.04 0.18 0.06 0.03 -0.18 -0.06 0.30 -0.01 -0.07 0.26 0.14 -0.02 -0.13 -0.12 -0.00 0.57 0.30 -0.07 -0.13 0.05 0.04 0.40 -0.01 -0.11 -0.02 -0.01 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.04 -0.02 0.02 0.00 0.00 -0.00 -0.06 0.09 -0.17 -0.01 0.01 -0.01 0.03 -0.02 0.01 -0.00 -0.01 0.00 0.03 0.01 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.00 0.01 0.02 0.01 0.02 -0.02 -0.02 0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.36 -0.26 0.11 0.40 0.21 -0.19 0.00 -0.00 0.00 0.00 0.02 0.05 -0.01 0.01 0.02 -0.12 0.14 -0.25 -0.00 0.01 0.00 0.02 -0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.32 -0.22 0.13 0.30 0.18 -0.14 -0.04 0.14 0.19 -0.04 0.21 0.17 -0.03 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.03 -0.00 0.01 -0.02 -0.02 -0.00 0.02 0.02 0.00 -0.14 -0.12 -0.04 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.24 -0.16 0.08 -0.21 -0.11 0.09 -0.04 -0.01 0.00 -0.04 0.02 -0.03 0.06 0.03 -0.01 0.28 -0.33 0.54 -0.02 -0.04 -0.02 0.04 0.11 0.07 0.03 0.01 0.05 0.27 0.09 0.05 -0.02 -0.00 -0.03 -0.15 -0.06 -0.04 -0.04 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.05 -0.04 -0.08 0.04 -0.00 -0.06 0.03 -0.01 -0.04 0.16 0.11 -0.06 0.20 0.12 -0.10 0.00 0.12 0.14 0.06 -0.11 -0.10 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.14 -0.14 -0.05 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.15 0.11 -0.05 0.13 0.07 -0.06 0.05 0.02 -0.01 0.04 -0.02 0.03 -0.05 -0.02 0.01 -0.25 0.28 -0.48 -0.06 -0.01 -0.04 0.16 0.02 0.12 0.01 -0.01 0.01 0.47 0.16 0.11 0.00 0.00 -0.00 -0.27 -0.10 -0.07 -0.05 -0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.02 -0.08 -0.05 -0.14 0.05 0.01 -0.09 0.05 -0.03 -0.09 -0.11 -0.08 0.04 -0.13 -0.08 0.07 0.00 -0.08 -0.09 -0.03 0.07 0.07 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.08 -0.05 0.02 -0.08 -0.04 0.03 0.66 0.32 -0.18 -0.01 0.02 -0.02 -0.43 -0.20 0.11 0.13 -0.11 0.16 0.00 -0.01 0.01 -0.02 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.05 0.03 -0.00 -0.01 0.01 -0.00 -0.03 -0.02 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.02 0.01 -0.01 0.17 0.17 0.03 0.21 0.01 -0.13 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.14 0.15 -0.23 -0.05 -0.01 -0.05 0.16 0.03 0.16 0.28 -0.05 0.69 -0.06 -0.02 -0.01 -0.18 0.03 -0.43 0.04 0.01 0.01 0.00 0.00 -0.00 0.00 0.02 -0.06 0.02 0.01 0.01 -0.15 -0.07 -0.09 -0.09 -0.05 0.07 -0.05 -0.09 0.04 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.10 0.20 -0.30 -0.06 0.32 0.41 0.38 -0.38 0.11 -0.01 -0.01 -0.02 -0.20 0.00 0.12 0.14 0.30 0.00 0.21 -0.22 0.13 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.06 -0.12 0.19 0.04 -0.19 -0.25 -0.23 0.24 -0.07 -0.02 -0.01 -0.03 -0.33 0.00 0.19 0.22 0.48 0.01 0.34 -0.37 0.21 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.02 -0.06 -0.01 -0.04 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.43 0.23 0.71 0.12 0.44 0.17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 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 0.04 -0.02 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.24 -0.13 -0.40 0.21 0.78 0.30 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.08 -0.03 0.01 0.00 -0.03 -0.08 0.42 0.57 -0.48 0.48 -0.15 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.09 0.02 0.02 -0.01 -0.01 0.31 0.65 0.01 -0.44 0.46 -0.27 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.09 -0.00 0.03 0.78 -0.00 -0.43 0.11 0.27 0.00 0.20 -0.23 0.13 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 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 -0.09 -0.23 -0.48 0.72 -0.04 0.20 0.25 0.20 -0.20 0.05 0.00 0.00 -0.00 -0.03 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.05 0.02 -0.07 -0.60 -0.25 0.76 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -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 0.00 -0.05 0.03 0.02 -0.44 -0.56 -0.05 0.58 -0.31 -0.21 -0.00 0.00 0.00 0.03 -0.05 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.10 -0.13 -0.01 -0.07 0.04 0.03 0.04 -0.07 -0.02 -0.49 0.81 0.24 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -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 -0.06 0.04 0.02 0.41 0.53 0.05 0.60 -0.32 -0.22 0.01 -0.01 -0.00 -0.09 0.14 0.04 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.07 -0.02 0.19 0.94 0.26 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 6 1 1 7 1 7 1 6 6 6 5 8 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 7 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 6 6 6 1 1 7 1 7 1 6 6 6 5 8 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 7 1 1 12.00000 12.00000 12.00000 1.00783 1.00783 14.00307 1.00783 14.00307 1.00783 12.00000 12.00000 12.00000 11.00931 15.99491 1.00783 12.00000 1.00783 12.00000 12.00000 15.99491 15.99491 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 14.00307 14.00307 1.00783 1.00783 293.10573 4569.72876 6790.82042 8436.88017 0.99998 0.00279 -0.006 -0.00251 0.99893 0.04627 0.00612 -0.04625 0.99891 asymmetric 1 0.01895 0.01275 0.01027 0.39493 0.26576 0.21391 693257.8 54.39 67.23 86.33 91.65 117.34 124.88 130.92 158.39 166.74 179.24 205.54 229.72 254.75 274.97 286.89 305.00 383.05 391.47 471.17 477.77 486.12 559.62 587.02 618.50 645.38 732.13 783.77 852.98 914.42 918.96 957.09 997.34 1028.11 1056.53 1066.02 1080.51 1094.25 1151.79 1173.33 1255.92 1262.37 1288.45 1292.71 1314.48 1328.64 1337.18 1361.75 1379.19 1432.32 1444.25 1549.63 1556.69 1595.65 1620.41 1624.99 1664.43 1700.69 1705.17 1705.81 1754.44 1759.77 1862.39 1868.80 1870.99 1948.96 1952.47 1953.33 1971.10 2008.44 2114.17 2118.35 2124.74 2127.78 2134.42 2139.70 2141.07 2192.38 2267.24 2344.81 2402.14 2473.54 2537.23 2559.62 2637.73 2655.41 4408.34 4408.99 4419.88 4428.39 4551.60 4560.26 4614.73 4616.62 4670.22 4759.11 4779.73 4787.35 5251.23 0.264048 0.284026 0.284970 0.213830 -1046.192361 -1046.172383 -1046.171439 -1046.242579 178.229 72.577 149.726 0.000 0.000 1.377 0.889 2.981 42.923 0.889 2.981 33.926 176.451 66.615 71.500 1 0.594 1.982 5.371 2 0.595 1.979 4.951 3 0.597 1.973 4.457 4 0.597 1.972 4.339 5 0.600 1.962 3.853 6 0.601 1.958 3.731 7 0.602 1.956 3.639 8 0.606 1.941 3.267 9 0.608 1.936 3.168 10 0.610 1.928 3.028 11 0.616 1.910 2.765 12 0.622 1.892 2.554 13 0.628 1.871 2.359 14 0.634 1.852 2.217 15 0.638 1.841 2.139 16 0.643 1.823 2.027 17 0.672 1.735 1.621 18 0.675 1.725 1.583 19 0.711 1.621 1.272 20 0.714 1.611 1.250 21 0.718 1.600 1.222 22 0.757 1.494 1.004 23 0.773 1.453 0.934 24 0.791 1.405 0.859 25 0.808 1.364 0.800 26 0.864 1.230 0.636 27 0.900 1.151 0.555 28 0.950 1.047 0.462 0.441471e-98 -98.355098 -226.470982 0.125436e+24 23.098424 53.186086 0.548985e+08 7.739560 17.820996 0.200000e+01 0.301030 0.693147 0.197238e+09 8.294990 19.099921 0.579219e+07 6.762843 15.572021 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8807 -0.6973 -0.9401 6.9796 -93.6123 -120.7228 -126.8633 -8.4333 -8.0944 9.4210 20.1205 -6.9900 -13.1305 -8.4333 -8.0944 9.4210 -111.2770 -24.4766 -43.3882 -29.3000 -2.5948 24.9184 -8.8735 -11.4040 0.6685 18.7008 -3058.2414 -2220.5748 -1198.0759 -82.4794 -76.2179 -110.3798 71.2843 -86.0392 70.5036 -981.0571 -887.9932 -543.4580 109.7295 4.1124 -0.5310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1046.4564093 0.76486 0. 0.750168 2.715E-9 2.107E-6 0.264048 0.2840259 -1046.1723834 -1046.1714392 -1046.2425788 10.8463804,1.8226088,-12.6689893,-11.4120245,-0.1282868,5.1617755 C01 [X(C11H14B1N4O5)] -2.6437723 0.3353212 -0.6621221 0.3292876 -0.1655701 0.09937 -0.0116312 0.3146893 0.0360791 -0.0474784 0.0925916 0.0784125 0.0837349 -0.1250481 -0.0608616 0.0399752 0.0707379 0.0602266 -0.0020722 0.039304 -0.0777753 -0.0222157 0.2615107 -0.0158947 -0.0019992 0.1149625 0.0006159 0.0211143 -0.0102709 -0.0943276 0.0736062 -0.0038533 0.003343 -0.0169307 0.0908844 -0.0071167 0.0053456 -0.0086795 0.1675679 0.0745152 0.0108616 0.0058518 0.0147829 0.0897393 -0.0128674 0.0140099 -0.0159226 0.179248 -0.4169843 0.1956475 0.0056988 0.0571254 -0.5716084 -0.0657468 -0.0550011 -0.058662 -0.1654987 0.4940528 -0.192601 0.018274 -0.3703707 0.5924444 -0.0025076 0.0826424 -0.0224263 0.2346619 -0.3131395 -0.1347474 -0.0201804 0.0988569 -0.5031389 -0.0119155 0.0058212 -0.0012283 -0.1806878 0.3247013 -0.0025513 0.0032778 -0.0000719 0.3585636 0.0032029 0.0173054 0.0125715 0.2629148 0.0901222 -0.1319579 -0.1148174 -0.2280332 -0.0349065 0.2441842 -0.1587014 0.0879259 0.2820413 0.0708066 0.1115755 0.0684985 0.2986909 0.4405688 0.0081942 0.1574631 0.1734218 -0.0831332 1.2600032 0.2978084 -0.248532 0.0926708 0.4122142 -0.0423538 -0.1147485 -0.0506129 0.4298713 0.9899986 0.043024 -0.1039083 -0.1092593 0.7399855 -0.0394451 0.1411082 -0.2686004 0.6105149 -1.2505178 -0.3263639 0.2856612 -0.1227631 -0.4709508 0.0441782 0.1644658 0.059054 -0.472373 -0.2607298 0.0888252 -0.0579867 0.1514103 -0.5324785 0.2627998 -0.0928627 0.3810049 -0.3304698 -0.2659657 -0.0992328 -0.2582319 -0.3097954 0.0684972 -0.3462037 -0.1758839 -0.5318252 -0.0951052 0.0065172 -0.0004172 -0.0358629 0.0148682 0.063883 0.0459347 -0.0084101 -0.0379462 0.0255294 1.4519598 -0.0998466 0.5561452 0.4044119 0.1853921 0.1129284 -0.1945664 -0.2362199 1.4857994 1.5710751 -0.2954901 -0.2601906 0.0744327 1.2097971 0.3743278 0.2369356 1.1198738 0.9534528 -0.6664129 0.1052259 -0.4258813 -0.1323435 -0.2686108 -0.1222126 -0.1111669 0.1927514 -1.2002331 -1.364902 -0.0480482 0.0012688 -0.0286201 -0.7942341 -0.0769948 -0.3489746 -0.2042257 -0.5108442 -0.7196289 0.5106987 0.2902904 0.1895573 -0.8336198 -0.4144079 0.1862535 -0.8055762 -0.9404432 -1.3045452 -0.0819227 -0.0115122 -0.2981702 -0.2922213 0.0727945 0.2836266 0.0846647 -0.6415498 0.8139277 0.0212885 0.1466109 0.1497258 0.2543255 0.0343046 0.138217 0.0124854 0.2220096 0.042165 -0.0097218 -0.0023634 -0.071128 0.0711135 0.0071234 0.0792706 0.019121 -0.0034562 -0.0199917 0.0345245 0.0278972 -0.0312502 -0.0232656 -0.0552138 -0.0369795 -0.0717022 0.0170188 -0.0436525 0.0123257 -0.0191028 0.0799409 -0.0474346 0.0473767 -0.0899628 0.0439155 0.0451792 0.236372 0.0308949 0.0023025 -0.0214041 0.485677 0.2247953 -0.0567161 0.426812 0.6473479 -0.0434659 0.0733405 0.0693925 0.0152432 0.0488532 -0.03461 0.0212448 -0.0544756 0.0214326 0.0226913 -0.1173724 -0.0233221 -0.0444699 -0.0531285 -0.0433066 0.042986 -0.0075701 -0.0010017 0.0431844 0.007967 -0.0380898 0.0432256 0.0272045 0.0612826 0.0232623 -0.0312048 -0.0133071 -0.6342603 0.0039522 -0.0419383 0.1458079 -0.5369349 -0.201919 -0.0702686 0.0091322 -0.406091 -0.5789535 0.1216567 0.0480435 -0.0335171 -0.5612409 -0.0095892 -0.114296 -0.1989806 -0.4522979 -0.0396223 0.0342858 0.1053414 0.0487411 0.0013688 -0.1005846 0.0713729 -0.081777 -0.0540614 -0.0337332 -0.1306685 0.0014089 -0.0877091 -0.1171283 -0.0533542 -0.0143559 -0.0567232 0.0596538 212.8507209|4.2408844|176.3731069|-7.9989756|-7.866393|137.3463505 -0.000001216 -0.000000121 0.000003766 -0.000000621 -0.000000868 0.000001365 0.000000077 0.000001900 0.000001395 -0.000000032 0.000000475 0.000001320 0.000000405 0.000000555 0.000001619 -0.000000325 -0.000000327 -0.000004732 -0.000000050 0.000001297 0.000008687 0.000001270 -0.000000177 0.000000952 0.000001030 0.000000592 0.000000286 0.000000836 -0.000000616 -0.000004526 0.000002463 0.000003141 0.000000307 -0.000000535 0.000000161 -0.000000474 0.000005614 -0.000000511 -0.000000016 -0.000000776 0.000000270 -0.000001488 -0.000010122 -0.000000635 -0.000000729 0.000003263 0.000000188 -0.000001445 0.000000369 0.000000367 -0.000000216 0.000001265 -0.000001580 0.000000475 -0.000005046 -0.000000778 0.000002697 0.000001024 -0.000000923 -0.000000987 0.000004888 -0.000000140 -0.000002256 -0.000000012 -0.000000226 -0.000000812 -0.000000769 -0.000000008 -0.000000282 0.000000604 -0.000001770 -0.000000977 0.000000176 -0.000001142 -0.000001215 0.000000564 -0.000000250 -0.000001165 0.000000462 -0.000000591 -0.000000714 -0.000000789 -0.000000337 -0.000000999 -0.000000944 -0.000000413 -0.000000411 -0.000001017 -0.000000057 0.000000186 -0.000000291 -0.000000254 0.000000628 0.000001892 0.000000154 -0.000000090 -0.000000003 0.000004863 -0.000001792 -0.000002447 0.000001331 0.000002262 -0.000001206 -0.000003573 -0.000000619 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.4299,.8178,-.0799;-4.5861,.2533,-.0225;-4.5135,1.6037,.1381;-5.4446,-.41,-.0497;-5.2913,2.3482,.2726;-3.2932,-.1997,-.1562;-2.9505,-1.1764,-.1812;-3.1714,1.9183,.098;-2.73,2.8238,.2302;.9414,.2806,-1.567;.9158,2.3656,-.1242;1.7125,1.4227,-.9768;-.8265,.763,-.0707;2.8957,1.5875,-1.1929;-.6237,-.0097,.9562;-.2987,-1.6043,1.6645;-1.0667,-1.5578,2.4377;1.0668,-1.2943,2.1334;-.666,-2.3693,.4712;1.3734,-1.2832,3.3008;-1.8265,-2.5178,.1132;.3548,-2.8809,-.194;1.9048,-.9635,1.1469;3.2273,-.6139,1.5227;3.7263,-.2887,.6034;3.2198,.2028,2.2586;3.7471,-1.4781,1.9613;.0672,-3.4144,-1.4773;1.0249,-3.7559,-1.8844;-.6394,-4.2532,-1.4063;-.3623,-2.6226,-2.1086;-.263,2.1102,.2801;-.2365,-.0265,-1.2064;1.487,-.2935,-2.3376;1.427,3.3144,.1195; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C11H14BN4O5)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.4299,.8178,-.0799;-4.5861,.2533,-.0225;-4.5135,1.6037,.1381;-5.4446,-.41,-.0497;-5.2913,2.3482,.2726;-3.2932,-.1997,-.1562;-2.9505,-1.1764,-.1812;-3.1714,1.9183,.098;-2.73,2.8238,.2302;.9414,.2806,-1.567;.9158,2.3656,-.1242;1.7125,1.4226,-.9768;-.8265,.763,-.0707;2.8957,1.5875,-1.1929;-.6237,-.0097,.9562;-.2987,-1.6043,1.6645;-1.0667,-1.5578,2.4377;1.0668,-1.2943,2.1334;-.666,-2.3693,.4712;1.3734,-1.2832,3.3008;-1.8265,-2.5178,.1132;.3548,-2.8809,-.194;1.9048,-.9635,1.1469;3.2273,-.6139,1.5227;3.7263,-.2887,.6034;3.2198,.2028,2.2586;3.7471,-1.4781,1.9613;.0672,-3.4144,-1.4773;1.0249,-3.7559,-1.8844;-.6394,-4.2532,-1.4063;-.3623,-2.6226,-2.1086;-.263,2.1102,.2801;-.2365,-.0265,-1.2064;1.487,-.2935,-2.3376;1.427,3.3144,.1195; chk=19_TS_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "19_TS_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 966 A 847 A 847 1309 966 77 76 1745.5208833972 35 35 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0280881525 0.000000 2.229540 0.000000 2.237473 1.361833 0.000000 3.255227 1.085253 2.226478 0.000000 3.264009 2.229973 1.085057 2.781138 0.000000 1.336570 1.376477 2.197297 2.164269 3.266217 0.000000 2.063573 2.178216 3.205343 2.612535 4.255396 1.035402 0.000000 1.338782 2.188090 1.379025 3.257272 2.170121 2.136640 3.115102 0.000000 2.051813 3.180550 2.162815 4.231353 2.605457 3.099656 4.027334 1.015998 0.000000 3.723687 5.739236 5.866298 6.599943 6.819513 4.489157 4.380610 4.729609 4.814229 0.000000 3.686662 5.894276 5.488735 6.940012 6.219814 4.929239 5.243794 4.117598 3.691512 2.535720 0.000000 4.281369 6.476892 6.327619 7.445933 7.174366 5.325642 5.397372 5.025285 4.812063 1.499125 1.500309 0.000000 1.604353 3.794213 3.787329 4.764716 4.750253 2.649226 2.878306 2.619427 2.821420 2.365862 2.367913 2.775434 0.000000 5.494897 7.689421 7.527831 8.652025 8.351913 6.524690 6.545299 6.211762 5.933169 2.380677 2.380710 1.214036 3.974235 0.000000 2.240714 4.089903 4.289860 4.940947 5.273872 2.898187 2.840526 3.308221 3.604472 2.983300 3.029768 3.353489 1.301014 4.422201 0.000000 3.667658 4.967701 5.512310 5.553825 6.518092 3.775503 3.259036 4.807755 5.251287 3.941186 4.520465 4.492621 2.982183 5.343815 1.774813 0.000000 3.720276 4.660327 5.211899 5.164368 6.147509 3.678274 3.248449 4.689029 5.180534 4.842474 5.087928 5.316569 3.425749 6.226946 2.188100 1.090786 0.000000 4.646188 6.244823 6.596921 6.924312 7.560155 5.044759 4.637834 5.694359 5.915781 4.023578 4.302895 4.179992 3.560238 4.765936 2.427724 1.476664 2.171116 0.000000 3.684178 4.742243 5.540674 5.190868 6.609668 3.464503 2.658439 4.979917 5.593416 3.709443 5.027568 4.704594 3.182905 5.577788 2.409288 1.464263 2.164724 2.630806 0.000000 5.505285 6.994241 7.279530 7.646731 8.171562 5.907677 5.552526 6.415730 6.567567 5.130989 5.025296 5.072871 4.515857 5.545372 3.332720 2.361408 2.602719 1.206965 3.653071 0.000000 3.395301 3.913172 4.920122 4.190469 5.975640 2.756322 1.774618 4.635489 5.418722 4.279632 5.605771 5.407411 3.434756 6.392112 2.906521 2.361174 2.627170 3.734876 1.223501 4.682281 0.000000 4.631224 5.853608 6.627364 6.305455 7.709688 4.527438 3.718864 5.962463 6.499144 3.496281 5.276889 4.580021 3.832579 5.236470 3.244050 2.347489 3.270602 2.905349 1.321456 3.975351 2.232533 0.000000 4.844352 6.706634 6.985849 7.466670 7.969640 5.412937 5.038091 5.930597 6.055129 3.137038 3.698201 3.200088 3.453005 3.600545 2.709083 2.352407 3.293782 1.336011 3.006970 2.241372 4.172154 2.806586 0.000000 6.051633 8.011731 8.170331 8.815612 9.105124 6.745837 6.433032 7.027423 6.998387 3.946121 4.114987 3.562263 4.568175 3.511502 3.939025 3.665145 4.490672 2.345961 4.398251 2.654482 5.581398 4.041944 1.418594 0.000000 6.292145 8.353540 8.467142 9.194948 9.401118 7.061053 6.781099 7.259818 7.177129 3.576399 3.933714 3.079140 4.721147 2.726984 4.373232 4.365517 5.286651 3.228877 4.862021 3.715045 6.003609 4.326962 2.017148 1.095493 0.000000 6.145397 8.132447 8.140155 8.987470 8.999187 6.957829 6.776901 6.961165 6.810545 4.453365 3.957765 3.771956 4.702332 3.732972 4.063697 3.999759 4.637404 2.625321 4.990969 2.589098 6.121210 4.871601 2.079736 1.099390 1.799474 0.000000 6.898845 8.739309 9.003312 9.469575 9.959219 7.462165 7.038393 7.929267 7.965938 4.838795 5.209613 4.602848 5.483609 4.480097 4.719177 4.058683 4.838022 2.692172 4.742412 2.732614 5.963375 4.256884 2.079039 1.099717 1.805267 1.786624 0.000000 5.108836 6.100938 6.983800 6.437691 8.061204 4.834416 3.974238 6.434848 7.046600 3.798047 5.996666 5.133698 4.497570 5.753335 4.241569 3.644330 4.478789 4.304799 2.329478 5.392393 2.630509 1.419225 4.033637 5.179665 5.242969 6.081120 5.395842 0.000000 6.009276 7.143107 7.968060 7.511036 9.044750 5.854850 5.035706 7.330429 7.865307 4.049795 6.370512 5.302257 5.209419 5.703516 4.982015 4.356120 5.280770 4.712091 3.214142 5.755097 3.695116 2.017941 4.214300 5.131321 5.050531 6.136195 5.233315 1.095283 0.000000 5.539049 6.148177 7.190087 6.300817 8.248481 5.003622 4.038377 6.838212 7.558611 4.804187 6.918959 6.158887 5.194381 6.830612 4.856831 4.069714 4.714208 4.918926 2.659856 5.918491 2.594160 2.083608 4.879978 6.064226 6.230262 6.941254 6.187379 1.099073 1.801674 0.000000 4.497522 5.519351 6.335768 5.913046 7.394211 4.274644 3.536248 5.777540 6.382746 3.228264 5.518570 4.685142 3.978877 5.401766 4.035925 3.908646 4.722177 4.669253 2.609992 5.836801 2.662968 2.060766 4.300128 5.486976 5.433187 6.315650 5.895917 1.099982 1.805297 1.796924 0.000000 2.548589 4.714689 4.282913 5.771370 5.033987 3.835077 4.270468 2.920420 2.568643 2.865213 1.272076 2.440266 1.501801 3.524226 2.254131 3.964209 4.330752 4.098010 4.501628 4.828773 4.887796 5.051412 3.859754 4.598554 4.666238 4.436458 5.637659 5.806723 6.383890 6.593797 5.302365 0.000000 2.606318 4.516466 4.770480 5.348717 5.777319 3.236688 3.120739 3.754584 4.050312 1.269539 2.867242 2.439544 1.503748 3.523649 2.197010 3.276485 4.039011 3.802696 2.913400 4.948283 3.236717 3.085829 3.316790 4.448711 4.364436 4.899461 5.292536 3.412312 3.994964 4.250651 2.751381 2.602941 0.000000 4.655600 6.522337 6.762698 7.300314 7.728987 5.255240 5.012074 5.703038 5.838998 1.105014 3.506614 2.201762 3.406999 2.614012 3.922304 4.574241 5.560877 4.600917 4.102944 5.725699 4.683329 3.545654 3.572841 4.246576 3.696484 4.937007 4.999188 3.535018 3.522417 4.590088 2.982876 3.961305 2.078809 0.000000 4.598772 6.748890 6.181944 7.817835 6.789222 5.891116 6.278558 4.805753 4.187357 3.504875 1.104931 2.204986 3.409445 2.619440 3.994394 5.436767 5.944002 5.042402 6.067046 5.591157 6.678333 6.295179 4.425357 4.543299 4.301530 4.179907 5.634087 7.048092 7.359760 7.991692 6.588984 2.081374 3.960628 4.365488 0.000000 C11H14BN4O5(2) 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 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.3395,.5122,.1103;-4.2656,-.6036,.2377;-4.5072,.6748,.6402;-4.9311,-1.4571,.1577;-5.4206,1.1561,.974;-2.9287,-.6718,-.0832;-2.3626,-1.5065,-.3174;-3.2998,1.3349,.5498;-3.0814,2.292,.8116;.8437,1.1277,-1.7213;.4899,2.8755,.0815;1.379,2.3243,-.9939;-.784,.8821,-.0219;2.4482,2.828,-1.2715;-.2689,.0376,.8232;.5251,-1.5059,1.1935;-.1262,-1.7873,2.0219;1.8207,-.9247,1.5987;.2087,-2.1413,-.0872;2.2607,-1.0184,2.7187;-.9155,-2.5324,-.3705;1.2309,-2.2527,-.9172;2.4195,-.232,.6258;3.6523,.3903,.9508;3.9353,.9774,.0703;3.5377,1.0485,1.8239;4.4198,-.3641,1.1769;.9228,-2.6326,-2.2494;1.8755,-2.6398,-2.7898;.4589,-3.6285,-2.2782;.2354,-1.8926,-2.6852;-.5289,2.2569,.5261;-.1671,.4672,-1.329;1.4113,.8481,-2.6272;.779,3.8745,.4548; 0.3949340 0.2657619 0.2139110 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 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= 958 958 958 958 958 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1047.08128487047 -1047.21339259956 -0.132107729093 -1047.62148797542 -0.408095375855 -1047.62237825353 -0.000890278114 -1047.62243701281 -0.000058759277 -1047.62246723267 -0.000030219862 -1047.62246857076 -0.000001338083 -1047.62246899642 -0.000000425664 -1047.62246906877 -0.000000072353 -1047.62246910503 -0.000000036258 -1047.62246912742 -0.000000022388 -1047.62246913791 -0.000000010493 -1047.62246914164 -0.000000003731 -1047.62246914287 -0.000000001226 -1047.62246914351 -0.000000000643 -1047.62246914371 -0.000000000199 -1047.62246914374 -0.000000000034 -1047.62246914 17 0.7646 1.042750808015e+03 -5.941800321006e+03 2.105934248603e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570977082 LenY= 1570042960 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7646 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 C C C H H N H N H C C C B O H C H C C O O O O C H H H C H H H N N H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 1 1 -0.00803 -0.00072 0.00034 -0.00008 -0.00002 0.00309 -0.00027 0.00446 -0.00022 0.00344 0.00534 -0.00711 0.04031 0.00586 0.00585 0.08648 -0.00995 -0.02918 -0.02850 0.01197 0.00762 0.00478 -0.00177 0.00022 -0.00000 0.00044 0.00051 -0.00055 -0.00001 0.00076 0.00110 -0.00321 -0.00862 -0.00087 -0.00110 -9.02301 -0.80675 0.38170 -0.36704 -0.07578 0.99711 -1.21072 1.44204 -1.00012 3.86753 6.00554 -7.99000 57.82135 -3.55487 26.16234 97.21890 -44.45561 -32.80327 -32.04318 -7.25448 -4.62128 -2.90026 1.07345 0.24816 -0.01106 1.97438 2.27482 -0.61891 -0.04246 3.39231 4.89549 -1.03623 -2.78427 -3.89944 -4.91606 -3.21964 -0.28787 0.13620 -0.13097 -0.02704 0.35579 -0.43201 0.51456 -0.35687 1.38003 2.14293 -2.85103 20.63210 -1.26846 9.33537 34.69012 -15.86287 -11.70502 -11.43380 -2.58858 -1.64899 -1.03488 0.38303 0.08855 -0.00395 0.70451 0.81171 -0.22084 -0.01515 1.21046 1.74683 -0.36975 -0.99350 -1.39142 -1.75417 -3.00975 -0.26910 0.12732 -0.12243 -0.02528 0.33260 -0.40385 0.48101 -0.33360 1.29007 2.00323 -2.66518 19.28713 -1.18578 8.72682 32.42874 -14.82880 -10.94199 -10.68846 -2.41983 -1.54149 -0.96742 0.35806 0.08278 -0.00369 0.65858 0.75880 -0.20645 -0.01416 1.13155 1.63296 -0.34565 -0.92873 -1.30071 -1.63982 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 0.005436 0.000624 -0.001788 0.001375 0.001132 -0.005831 0.005581 -0.015674 -0.000374 0.003426 0.004630 0.006240 -0.027071 -0.051474 -0.019005 -0.134355 -0.003172 0.003265 -0.011129 -0.186087 -0.134254 -0.065532 0.018405 0.002620 0.001464 0.000840 0.002739 -0.003045 -0.001032 -0.001597 -0.001693 0.002478 0.003025 -0.002020 -0.004047 0.006117 -0.002323 -0.002498 -0.000411 -0.000465 -0.012909 -0.001849 -0.016242 0.001583 -0.004890 -0.019584 0.000440 0.010274 0.016269 0.037168 0.467758 -0.010088 -0.010172 0.011745 0.321728 0.274653 0.089143 0.013683 -0.000708 -0.000210 0.000314 -0.001323 -0.001669 -0.001188 -0.000082 -0.001750 0.014591 0.006819 -0.002134 0.006742 -0.011553 0.001699 0.004286 -0.000964 -0.000668 0.018739 -0.003732 0.031916 -0.001209 0.001464 0.014954 -0.006680 0.016797 0.035205 -0.018163 -0.333404 0.013260 0.006907 -0.000616 -0.135640 -0.140400 -0.023611 -0.032088 -0.001913 -0.001254 -0.001154 -0.001416 0.004714 0.002219 0.001679 0.003443 -0.017070 -0.009844 0.004154 -0.002695 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 0.003317 -0.001022 -0.000313 0.000517 -0.000933 -0.007053 -0.002561 -0.001129 -0.001333 -0.031665 -0.035851 0.008414 -0.053356 -0.081813 -0.042696 -0.480069 -0.002539 0.022887 -0.000740 -0.068940 -0.064504 -0.031897 -0.030520 0.000752 0.001051 0.002396 0.000997 -0.000684 -0.000552 0.000214 -0.000214 0.051256 0.033236 -0.001678 0.000533 -0.011619 0.002598 -0.000806 0.000330 -0.000350 0.017326 0.001834 -0.001766 0.000027 0.031581 0.059176 -0.008975 0.056370 0.088676 0.021554 0.129552 -0.041607 0.011635 0.004221 -0.011733 0.014426 0.011864 -0.000428 -0.001050 -0.000455 0.000808 -0.000289 -0.000171 -0.001562 -0.000084 0.000043 -0.055244 -0.038822 -0.002342 0.002659 0.000850 -0.001804 -0.003383 0.000017 -0.000016 -0.015320 0.002013 -0.010809 0.001188 -0.027989 -0.036754 0.007172 -0.081611 -0.133671 -0.038607 -0.236124 -0.026337 -0.001139 0.008377 0.145825 -0.078250 -0.071111 -0.005276 -0.000711 -0.001038 -0.000087 -0.000393 -0.000376 0.001061 0.002879 0.000533 0.054516 0.031233 -0.000116 0.002128 0.4581 -0.0955 0.8837 -0.3047 0.9171 0.257 0.835 0.387 -0.3911 -0.0177 0.0053 0.0124 -2.371 0.705 1.666 -0.846 0.252 0.594 -0.791 0.235 0.556 1 C 13 0.0115 0.936 0.3519 0.8066 0.1993 -0.5565 0.591 -0.2902 0.7527 -0.003 -0.0014 0.0044 -0.404 -0.191 0.595 -0.144 -0.068 0.212 -0.135 -0.064 0.199 2 C 13 0.2587 0.8862 0.3844 0.9624 -0.2707 -0.0236 -0.0832 -0.376 0.9229 -0.0041 -0.0017 0.0057 -0.544 -0.225 0.77 -0.194 -0.08 0.275 -0.182 -0.075 0.257 3 C 13 -0.1587 0.1079 0.9814 -0.2349 0.9613 -0.1437 0.959 0.2534 0.1272 -0.001 -5.0E-4 0.0016 -0.542 -0.288 0.83 -0.193 -0.103 0.296 -0.181 -0.096 0.277 4 H 1 0.4173 0.7617 0.4957 -0.0977 -0.5046 0.8578 0.9035 -0.4064 -0.1361 -0.001 -6.0E-4 0.0016 -0.526 -0.33 0.856 -0.188 -0.118 0.306 -0.176 -0.11 0.286 5 H 1 0.007 0.928 0.3724 0.9042 0.1532 -0.3987 0.4271 -0.3395 0.838 -0.0191 -0.0147 0.0338 -0.737 -0.566 1.303 -0.263 -0.202 0.465 -0.246 -0.189 0.435 6 N 14 -0.2542 -0.5667 0.7837 0.1395 0.7804 0.6095 0.957 -0.2643 0.1193 -0.0058 -7.0E-4 0.0065 -3.085 -0.392 3.477 -1.101 -0.14 1.241 -1.029 -0.131 1.16 7 H 1 0.3911 0.8976 0.2034 0.9199 -0.3884 -0.0547 -0.0299 -0.2085 0.9776 -0.0192 -0.0151 0.0343 -0.74 -0.582 1.322 -0.264 -0.208 0.472 -0.247 -0.194 0.441 8 N 14 -0.4033 -0.4339 0.8056 0.8248 0.2089 0.5254 -0.3963 0.8764 0.2736 -0.0019 -7.0E-4 0.0026 -0.993 -0.371 1.364 -0.354 -0.132 0.487 -0.331 -0.124 0.455 9 H 1 0.6421 0.7659 0.034 -0.4608 0.3502 0.8155 0.6127 -0.5393 0.5778 -0.0327 -0.0284 0.0611 -4.385 -3.811 8.196 -1.565 -1.36 2.924 -1.463 -1.271 2.734 10 C 13 0.7765 0.1897 -0.6008 0.1233 0.8894 0.4402 0.6179 -0.4159 0.6673 -0.0499 -0.0427 0.0927 -6.699 -5.736 12.434 -2.39 -2.047 4.437 -2.234 -1.913 4.148 11 C 13 0.4586 -0.51 0.7278 -0.2074 0.7349 0.6457 0.8641 0.447 -0.2312 -0.0174 0.0044 0.013 -2.33 0.586 1.744 -0.831 0.209 0.622 -0.777 0.195 0.582 12 C 13 -0.1342 0.6689 0.7311 0.8896 0.4063 -0.2085 0.4366 -0.6224 0.6496 -0.0682 -0.0647 0.1329 -11.68 -11.07 22.75 -4.168 -3.95 8.118 -3.896 -3.693 7.589 13 B 11 -0.2165 0.6443 0.7335 0.8846 0.4474 -0.1319 0.4131 -0.6202 0.6668 -0.1084 -0.1061 0.2145 7.844 7.676 -15.519 2.799 2.739 -5.538 2.616 2.56 -5.177 14 O 17 0.8982 0.419 -0.133 -0.0653 0.4264 0.9022 -0.4347 0.8016 -0.4104 -0.0421 -0.038 0.0801 -22.469 -20.26 42.728 -8.017 -7.229 15.247 -7.495 -6.758 14.253 15 H 1 0.7928 0.5234 0.3124 -0.3872 0.0366 0.9213 -0.4708 0.8513 -0.2317 -0.4003 -0.3972 0.7975 -53.712 -53.305 107.017 -19.166 -19.02 38.186 -17.917 -17.781 35.697 16 C 13 0.6134 0.4806 0.6267 -0.56 0.8242 -0.084 -0.5569 -0.2994 0.7747 -0.0477 -0.0057 0.0533 -25.433 -3.03 28.463 -9.075 -1.081 10.156 -8.483 -1.011 9.494 17 H 1 -0.6149 0.7566 0.2226 -0.2398 -0.4482 0.8612 0.7513 0.4761 0.457 -0.0291 0.0043 0.0248 -3.906 0.572 3.334 -1.394 0.204 1.19 -1.303 0.191 1.112 18 C 13 0.8969 0.1645 -0.4105 0.4397 -0.4305 0.7883 0.047 0.8875 0.4585 -0.0132 -0.0028 0.016 -1.771 -0.381 2.152 -0.632 -0.136 0.768 -0.591 -0.127 0.718 19 C 13 0.9203 0.214 -0.3276 0.3714 -0.2137 0.9036 -0.1234 0.9532 0.2762 -0.1979 -0.175 0.3729 14.323 12.66 -26.983 5.111 4.517 -9.628 4.778 4.223 -9.001 20 O 17 -0.2281 0.1411 0.9634 0.9619 0.1858 0.2005 -0.1507 0.9724 -0.1781 -0.1553 -0.1437 0.299 11.236 10.399 -21.634 4.009 3.71 -7.72 3.748 3.469 -7.216 21 O 17 0.9617 0.2446 0.1234 -0.2139 0.3887 0.8962 -0.1713 0.8883 -0.4261 -0.0721 -0.0573 0.1294 5.219 4.145 -9.364 1.862 1.479 -3.341 1.741 1.383 -3.123 22 O 17 0.119 0.1874 0.975 0.6716 0.7081 -0.2181 0.7313 -0.6808 0.0416 -0.0332 -0.0136 0.0468 2.399 0.987 -3.386 0.856 0.352 -1.208 0.8 0.329 -1.129 23 O 17 0.1456 0.3385 0.9296 -0.2945 0.9119 -0.2859 0.9445 0.2322 -0.2325 -0.0023 -7.0E-4 0.0031 -0.313 -0.098 0.411 -0.112 -0.035 0.147 -0.105 -0.033 0.137 24 C 13 -0.0581 0.5477 0.8347 -0.5374 0.6874 -0.4885 0.8413 0.477 -0.2544 -0.0019 -3.0E-4 0.0022 -1.015 -0.157 1.173 -0.362 -0.056 0.418 -0.339 -0.052 0.391 25 H 1 0.6095 -0.5986 -0.5198 0.2598 -0.4687 0.8443 0.749 0.6497 0.1302 -0.0022 -9.0E-4 0.0031 -1.175 -0.457 1.632 -0.419 -0.163 0.582 -0.392 -0.152 0.544 26 H 1 -0.1243 0.7556 0.6431 0.2121 -0.6129 0.7612 0.9693 0.231 -0.0841 -0.0018 -0.0012 0.003 -0.972 -0.63 1.602 -0.347 -0.225 0.572 -0.324 -0.21 0.534 27 H 1 0.9217 0.3861 0.0375 -0.3876 0.9207 0.0458 -0.0169 -0.0567 0.9982 -0.0033 -0.0014 0.0047 -0.448 -0.188 0.636 -0.16 -0.067 0.227 -0.149 -0.063 0.212 28 C 13 0.8619 0.4575 0.2185 -0.3508 0.8493 -0.3945 -0.3661 0.2634 0.8925 -0.0017 -0.0015 0.0032 -0.918 -0.775 1.693 -0.328 -0.277 0.604 -0.306 -0.259 0.565 29 H 1 -0.3082 0.7665 -0.5634 0.9512 0.2415 -0.1919 0.011 0.5951 0.8036 -0.0023 -0.0015 0.0038 -1.219 -0.814 2.033 -0.435 -0.291 0.725 -0.407 -0.272 0.678 30 H 1 0.6134 0.7855 -0.0821 0.7898 -0.6106 0.0586 0.0041 0.1008 0.9949 -0.002 -0.0015 0.0035 -1.053 -0.813 1.866 -0.376 -0.29 0.666 -0.351 -0.271 0.622 31 H 1 0.5601 -0.5185 0.6461 -0.631 0.2383 0.7382 0.5368 0.8212 0.1937 -0.1087 0.0478 0.061 -4.193 1.842 2.351 -1.496 0.657 0.839 -1.398 0.614 0.784 32 N 14 0.5748 -0.5107 0.6394 -0.1957 0.6729 0.7134 0.7946 0.5352 -0.2868 -0.0697 0.0303 0.0394 -2.688 1.167 1.521 -0.959 0.417 0.543 -0.897 0.389 0.507 33 N 14 0.7424 0.6334 0.2184 -0.5827 0.7713 -0.256 -0.3306 0.0628 0.9417 -0.0041 -8.0E-4 0.005 -2.21 -0.442 2.651 -0.788 -0.158 0.946 -0.737 -0.147 0.884 34 H 1 PT21521.900S 2024-09-26T19:25:24.000 -19.30351 -19.29193 -19.24407 -19.24270 -19.23111 -14.53097 -14.51829 -14.41682 -14.41234 -10.42854 -10.41396 -10.37583 -10.36738 -10.36214 -10.36052 -10.33674 -10.33092 -10.32808 -10.32552 -10.32225 -6.83210 -1.22642 -1.21044 -1.18118 -1.14760 -1.12923 -1.11868 -1.04205 -1.01717 -0.97223 -0.90288 -0.89994 -0.82920 -0.79758 -0.78346 -0.77648 -0.75351 -0.70896 -0.70500 -0.68568 -0.65886 -0.65308 -0.63101 -0.62031 -0.59932 -0.59109 -0.58614 -0.57569 -0.57190 -0.57012 -0.56675 -0.55525 -0.55325 -0.54607 -0.53513 -0.52002 -0.50801 -0.50515 -0.49415 -0.49364 -0.47360 -0.46139 -0.45211 -0.45121 -0.43843 -0.43616 -0.40459 -0.39949 -0.39321 -0.38653 -0.38593 -0.38097 -0.37411 -0.36274 -0.35630 -0.28428 -0.28105 -0.00966 0.04961 0.05721 0.06418 0.06922 0.09844 0.12063 0.12777 0.13118 0.13540 0.13706 0.14501 0.15704 0.16267 0.16435 0.16935 0.17661 0.18041 0.18254 0.19038 0.19928 0.20074 0.20867 0.21664 0.21770 0.21869 0.23707 0.24000 0.24318 0.25087 0.25592 0.26890 0.27233 0.28452 0.28841 0.29133 0.29512 0.30342 0.30882 0.31218 0.32188 0.32730 0.33181 0.33534 0.34298 0.34645 0.34856 0.35637 0.36266 0.37340 0.38117 0.38656 0.38859 0.39192 0.39645 0.40482 0.40801 0.41253 0.41587 0.42386 0.42421 0.43162 0.43895 0.44124 0.44276 0.44955 0.45644 0.45910 0.46309 0.46472 0.47316 0.47474 0.47552 0.48552 0.48931 0.49415 0.49910 0.50162 0.50536 0.50891 0.51495 0.51942 0.52376 0.52704 0.53327 0.53586 0.53815 0.54488 0.54857 0.55366 0.55912 0.56832 0.57006 0.57811 0.58247 0.58759 0.59154 0.59412 0.60266 0.61271 0.62155 0.62335 0.63184 0.63516 0.64052 0.65281 0.66185 0.66928 0.67248 0.67798 0.68421 0.69230 0.69877 0.69995 0.70968 0.71217 0.72153 0.72255 0.73123 0.73695 0.74224 0.75008 0.75433 0.76380 0.76806 0.77285 0.77871 0.78701 0.79596 0.80638 0.81019 0.81298 0.82942 0.83227 0.84181 0.84952 0.85229 0.86575 0.87132 0.88741 0.89294 0.89334 0.89972 0.91100 0.91520 0.91677 0.92645 0.93077 0.94456 0.94984 0.95389 0.96167 0.96723 0.97686 0.98604 0.98878 1.00062 1.00610 1.01191 1.01980 1.02079 1.02471 1.02934 1.03548 1.04656 1.05005 1.05735 1.06113 1.07678 1.08063 1.08589 1.09541 1.10081 1.10407 1.11319 1.11380 1.11770 1.13058 1.13742 1.14358 1.15255 1.15407 1.16164 1.17375 1.17872 1.18955 1.19776 1.20760 1.21106 1.21559 1.22591 1.22920 1.24157 1.24740 1.25311 1.26653 1.27337 1.28062 1.28365 1.28411 1.29049 1.29942 1.31221 1.33277 1.33595 1.34140 1.34951 1.35370 1.35692 1.36716 1.37143 1.38370 1.38636 1.39964 1.40103 1.41020 1.42230 1.42720 1.44111 1.44574 1.45053 1.45419 1.46185 1.47211 1.47358 1.47689 1.48394 1.49601 1.50059 1.50314 1.52136 1.52864 1.53937 1.54296 1.54892 1.55493 1.56105 1.57368 1.57940 1.58173 1.58751 1.59314 1.60056 1.61251 1.61460 1.62599 1.63081 1.63867 1.64700 1.65607 1.66576 1.67368 1.67611 1.69159 1.69370 1.70354 1.70808 1.71919 1.72413 1.73772 1.74841 1.75476 1.76066 1.76941 1.78316 1.78900 1.79382 1.79805 1.80021 1.81496 1.82582 1.82792 1.85417 1.85548 1.86296 1.87444 1.88341 1.89085 1.89803 1.90079 1.90677 1.91730 1.93482 1.94399 1.95735 1.95986 1.97088 1.98486 1.98839 1.99296 2.00847 2.02673 2.03999 2.04598 2.05156 2.07112 2.07605 2.09100 2.10215 2.10849 2.12263 2.13454 2.14183 2.15309 2.17020 2.17653 2.18754 2.19128 2.21293 2.22520 2.24153 2.25941 2.26573 2.27342 2.29437 2.29573 2.30225 2.31743 2.32208 2.33419 2.34317 2.34716 2.36158 2.37479 2.38044 2.39232 2.40618 2.42228 2.42931 2.43198 2.45246 2.45919 2.46051 2.46950 2.49317 2.49983 2.50955 2.51694 2.52637 2.53191 2.53743 2.56054 2.58010 2.59464 2.60931 2.61218 2.61477 2.62562 2.64372 2.64587 2.66173 2.66357 2.66639 2.67758 2.68897 2.70045 2.71870 2.73125 2.73564 2.74888 2.75770 2.76168 2.78084 2.78788 2.79683 2.80563 2.81667 2.82149 2.83780 2.84503 2.86006 2.86487 2.86751 2.88376 2.88944 2.89599 2.90272 2.91575 2.91688 2.92300 2.93438 2.94554 2.95217 2.96230 2.97182 2.97988 2.98536 2.99054 2.99881 3.00247 3.01515 3.01998 3.02966 3.03687 3.04011 3.04408 3.05028 3.05471 3.05735 3.06690 3.07153 3.07507 3.08275 3.09244 3.10114 3.10792 3.11209 3.11677 3.12102 3.13023 3.13981 3.14552 3.15937 3.16429 3.17243 3.17518 3.18118 3.18572 3.19359 3.19834 3.20199 3.20714 3.21197 3.21467 3.22199 3.23152 3.23928 3.24740 3.25861 3.27150 3.27471 3.28645 3.29319 3.30170 3.30674 3.31050 3.32327 3.33068 3.33984 3.34593 3.35138 3.35970 3.36313 3.36929 3.37680 3.38624 3.39245 3.39889 3.40704 3.41150 3.42181 3.42985 3.43189 3.43914 3.44455 3.46003 3.46856 3.46904 3.47521 3.48343 3.49182 3.49380 3.49647 3.50743 3.51035 3.51407 3.53417 3.54004 3.54910 3.55939 3.56492 3.56948 3.57669 3.59163 3.59626 3.59966 3.60805 3.61179 3.62174 3.62500 3.63083 3.64217 3.64369 3.66153 3.66400 3.66921 3.67910 3.68671 3.69342 3.70537 3.71066 3.72021 3.73866 3.73965 3.74374 3.75861 3.75903 3.77004 3.77527 3.79710 3.79837 3.81816 3.82251 3.84048 3.84905 3.85295 3.86612 3.87425 3.88119 3.88713 3.89596 3.90427 3.91097 3.91736 3.92546 3.93324 3.94086 3.94479 3.95623 3.96014 3.96960 3.98076 3.98787 3.99412 4.00514 4.01092 4.02140 4.02504 4.03379 4.04595 4.05343 4.07126 4.07558 4.09000 4.09449 4.10790 4.11126 4.11693 4.11890 4.13468 4.14938 4.15212 4.16717 4.17350 4.18494 4.19035 4.20282 4.21338 4.23094 4.23550 4.23883 4.24782 4.26485 4.27685 4.28749 4.29206 4.30347 4.31085 4.31582 4.32292 4.32584 4.34436 4.34708 4.35423 4.37705 4.38470 4.38819 4.39809 4.40673 4.42140 4.43234 4.44461 4.44674 4.47511 4.48499 4.49189 4.51230 4.52609 4.54097 4.55356 4.55875 4.58999 4.59460 4.59939 4.62094 4.62647 4.64300 4.64690 4.65331 4.66162 4.67892 4.69200 4.72790 4.73947 4.75372 4.76164 4.78816 4.78951 4.79873 4.81073 4.83099 4.83554 4.84647 4.85014 4.86267 4.87248 4.89234 4.89563 4.90898 4.92257 4.93829 4.95620 4.96959 4.97286 4.98853 4.99198 5.01383 5.02320 5.02407 5.03527 5.04419 5.05186 5.06345 5.06534 5.08390 5.08856 5.09736 5.10967 5.13678 5.16049 5.17010 5.17635 5.18285 5.19428 5.19485 5.21306 5.21440 5.22746 5.22959 5.25774 5.26216 5.26992 5.28361 5.28781 5.29023 5.30464 5.30842 5.32045 5.32924 5.33042 5.33959 5.35284 5.35718 5.36811 5.38079 5.39206 5.40234 5.41220 5.43067 5.43644 5.45089 5.45310 5.46818 5.48514 5.49614 5.51631 5.52406 5.53179 5.54249 5.54863 5.56661 5.58812 5.61029 5.61365 5.62101 5.63329 5.64113 5.66527 5.66631 5.67948 5.68660 5.69588 5.70175 5.70946 5.71865 5.73868 5.74460 5.76029 5.77057 5.78898 5.79033 5.80704 5.83122 5.87170 5.91217 5.92514 5.93848 5.94902 5.95859 6.05800 6.07125 6.10424 6.16866 6.17858 6.19313 6.23491 6.25126 6.25930 6.29443 6.30576 6.32564 6.35887 6.38723 6.44105 6.47872 6.47935 6.48457 6.53421 6.57220 6.58674 6.61153 6.65962 6.69485 6.70688 6.76738 6.83214 6.84419 6.85993 6.88698 6.90834 6.93470 6.94580 6.94915 6.98941 7.01376 7.04192 7.07069 7.10127 7.15660 7.18740 7.19749 7.21444 7.22311 7.29127 7.36050 7.50141 7.52731 7.58821 7.59610 16.10432 22.98453 23.14573 23.24002 23.29614 23.41832 23.53499 23.54852 23.62747 23.63514 23.70872 23.74089 32.60812 32.65624 33.01384 33.03726 44.05169 44.11763 44.16135 44.36491 44.47106 -19.30276 -19.29171 -19.24243 -19.24147 -19.22907 -14.53068 -14.51801 -14.41769 -14.41307 -10.42900 -10.41469 -10.37608 -10.36768 -10.36208 -10.36049 -10.33675 -10.32809 -10.32458 -10.32248 -10.32163 -6.83003 -1.22445 -1.20916 -1.18081 -1.14521 -1.12605 -1.11528 -1.04141 -1.01703 -0.97284 -0.90241 -0.88402 -0.82829 -0.78915 -0.78157 -0.77530 -0.75323 -0.70759 -0.70329 -0.68184 -0.65687 -0.65108 -0.62827 -0.61948 -0.59209 -0.58863 -0.58476 -0.57493 -0.56934 -0.56759 -0.56505 -0.55477 -0.55226 -0.54294 -0.53326 -0.51459 -0.50445 -0.49753 -0.49306 -0.48750 -0.46835 -0.45562 -0.45069 -0.44527 -0.43654 -0.43424 -0.40236 -0.39370 -0.38897 -0.38127 -0.38106 -0.37928 -0.36730 -0.35814 -0.34144 -0.28438 -0.06136 0.00034 0.05329 0.06122 0.06560 0.07910 0.09892 0.12146 0.12839 0.13340 0.13573 0.14471 0.14908 0.15867 0.16314 0.16713 0.17182 0.17754 0.18156 0.18448 0.19102 0.20012 0.20252 0.20916 0.21767 0.21810 0.21969 0.23741 0.24140 0.24389 0.25142 0.25765 0.26922 0.27282 0.28674 0.28937 0.29308 0.29557 0.30402 0.30942 0.31306 0.32309 0.32864 0.33430 0.33691 0.34396 0.34975 0.35371 0.36065 0.36389 0.37460 0.38286 0.38805 0.38923 0.39439 0.39737 0.40719 0.40878 0.41330 0.41733 0.42432 0.42541 0.43240 0.43963 0.44182 0.44449 0.45044 0.45722 0.45950 0.46369 0.46610 0.47382 0.47558 0.47673 0.48761 0.49049 0.49542 0.50059 0.50266 0.50606 0.50973 0.51498 0.52191 0.52607 0.52750 0.53409 0.53636 0.53883 0.54534 0.54927 0.55638 0.55935 0.56940 0.57094 0.57929 0.58349 0.58848 0.59270 0.59661 0.60380 0.61345 0.62362 0.62477 0.63320 0.63609 0.64215 0.65416 0.66261 0.66980 0.67351 0.67979 0.68479 0.69459 0.70021 0.70124 0.71129 0.71319 0.72265 0.72322 0.73258 0.73794 0.74267 0.75060 0.75513 0.76498 0.76887 0.77418 0.78043 0.78804 0.79683 0.80735 0.81147 0.81352 0.83048 0.83277 0.84255 0.85072 0.85345 0.86607 0.87303 0.88805 0.89418 0.89483 0.90122 0.91162 0.91667 0.91829 0.92786 0.93230 0.94526 0.95055 0.95564 0.96291 0.96951 0.97744 0.98674 0.98959 1.00224 1.00692 1.01289 1.02087 1.02157 1.02586 1.03004 1.03648 1.04719 1.05084 1.05841 1.06257 1.07797 1.08167 1.08710 1.09624 1.10169 1.10557 1.11461 1.11472 1.11845 1.13262 1.13898 1.14502 1.15352 1.15575 1.16400 1.17488 1.18030 1.19037 1.19861 1.20867 1.21267 1.21652 1.22737 1.23145 1.24264 1.24809 1.25480 1.26739 1.27438 1.28212 1.28442 1.28593 1.29267 1.30127 1.31358 1.33411 1.33727 1.34272 1.35081 1.35465 1.35764 1.36827 1.37350 1.38487 1.38764 1.40072 1.40335 1.41221 1.42368 1.42937 1.44209 1.44751 1.45243 1.45635 1.46487 1.47441 1.47610 1.47782 1.48806 1.49728 1.50209 1.50485 1.52325 1.52958 1.54058 1.54415 1.55043 1.55661 1.56240 1.57441 1.58040 1.58306 1.58907 1.59499 1.60210 1.61313 1.61620 1.62745 1.63116 1.63934 1.64950 1.65685 1.66754 1.67452 1.67719 1.69293 1.69551 1.70500 1.70887 1.72000 1.72645 1.73891 1.75028 1.75612 1.76172 1.77114 1.78530 1.79001 1.79528 1.80016 1.80201 1.81606 1.82673 1.82879 1.85586 1.85779 1.86497 1.87607 1.88509 1.89245 1.89935 1.90260 1.90904 1.91878 1.93632 1.94693 1.95929 1.96218 1.97286 1.98643 1.98992 1.99615 2.01052 2.03008 2.04220 2.05008 2.05397 2.07313 2.07940 2.09357 2.10521 2.11127 2.12558 2.13747 2.14405 2.15588 2.17205 2.18083 2.19037 2.19424 2.21489 2.22853 2.24396 2.26244 2.26924 2.27603 2.29619 2.29825 2.30479 2.32057 2.32526 2.33623 2.34542 2.34983 2.36347 2.37729 2.38237 2.39350 2.40761 2.42380 2.43156 2.43353 2.45530 2.46070 2.46261 2.47194 2.49567 2.50107 2.51244 2.51925 2.52798 2.53402 2.54053 2.56328 2.58387 2.59594 2.61248 2.61329 2.61655 2.62923 2.64477 2.64693 2.66389 2.66687 2.67031 2.67954 2.69097 2.70291 2.72217 2.73386 2.73936 2.75052 2.75846 2.76432 2.78273 2.79042 2.79895 2.80713 2.81898 2.82338 2.83983 2.84699 2.86253 2.86664 2.86896 2.88479 2.89124 2.89747 2.90433 2.91797 2.91970 2.92560 2.93526 2.94827 2.95469 2.96704 2.97420 2.98142 2.98722 2.99224 3.00081 3.00437 3.01734 3.02154 3.03152 3.03796 3.04209 3.04487 3.05362 3.05601 3.05915 3.06802 3.07298 3.07759 3.08493 3.09536 3.10225 3.10996 3.11362 3.11779 3.12204 3.13208 3.14133 3.14621 3.16140 3.16661 3.17356 3.17835 3.18294 3.18634 3.19518 3.20001 3.20506 3.20871 3.21316 3.21645 3.22365 3.23364 3.24114 3.24943 3.25973 3.27468 3.27696 3.28736 3.29433 3.30316 3.30847 3.31372 3.32564 3.33335 3.34123 3.35109 3.35360 3.36127 3.36499 3.37114 3.37956 3.38777 3.39407 3.40056 3.40805 3.41440 3.42322 3.43092 3.43534 3.44288 3.44767 3.46255 3.47000 3.47139 3.47704 3.48490 3.49269 3.49716 3.49846 3.50934 3.51204 3.51603 3.53534 3.54224 3.55368 3.56108 3.56691 3.57193 3.57805 3.59313 3.59809 3.60253 3.60960 3.61366 3.62312 3.62696 3.63395 3.64419 3.64519 3.66251 3.66571 3.67030 3.68071 3.68904 3.69541 3.70838 3.71580 3.72290 3.74013 3.74159 3.74555 3.75945 3.76026 3.77087 3.77585 3.79817 3.79962 3.81893 3.82367 3.84227 3.84982 3.85511 3.86698 3.87521 3.88196 3.88822 3.89740 3.90578 3.91279 3.91937 3.92644 3.93448 3.94286 3.94635 3.95740 3.96092 3.97242 3.98161 3.98971 3.99562 4.00578 4.01132 4.02321 4.02604 4.03449 4.04744 4.05501 4.07338 4.07663 4.09102 4.09512 4.10930 4.11234 4.11859 4.12078 4.13612 4.15041 4.15306 4.16948 4.17401 4.18664 4.19090 4.20320 4.21415 4.23160 4.23753 4.24048 4.24851 4.26672 4.27901 4.28915 4.29633 4.30420 4.31127 4.31642 4.32497 4.32823 4.34494 4.34748 4.35472 4.37786 4.38562 4.38990 4.39871 4.40856 4.42245 4.43268 4.44537 4.44981 4.47753 4.48629 4.49206 4.51305 4.52798 4.54193 4.55421 4.56060 4.59043 4.59556 4.60165 4.62202 4.62809 4.64360 4.64762 4.65414 4.66260 4.68049 4.69197 4.72972 4.73991 4.75451 4.76242 4.78885 4.78979 4.79918 4.81232 4.83198 4.83621 4.84721 4.85155 4.86333 4.87362 4.89373 4.89706 4.91016 4.92317 4.94261 4.95674 4.97198 4.97678 4.98898 4.99339 5.01447 5.02370 5.02482 5.03658 5.04421 5.05416 5.06535 5.06771 5.08594 5.09242 5.09884 5.11120 5.13704 5.16133 5.17354 5.17700 5.18370 5.19435 5.19640 5.21403 5.21525 5.22735 5.23189 5.25999 5.26326 5.27179 5.28588 5.29010 5.29292 5.30687 5.31023 5.32155 5.33095 5.33280 5.34076 5.35411 5.35902 5.36879 5.38069 5.39304 5.40390 5.41258 5.43137 5.43710 5.45183 5.45357 5.46951 5.48647 5.49719 5.51705 5.52569 5.53330 5.54275 5.55357 5.56710 5.58881 5.61148 5.61603 5.62166 5.63401 5.64161 5.66606 5.66720 5.68050 5.68724 5.69690 5.70212 5.71115 5.71941 5.73976 5.74604 5.76128 5.77208 5.78984 5.79234 5.80749 5.83162 5.87233 5.91271 5.92700 5.93988 5.94960 5.95893 6.05950 6.07221 6.10499 6.16976 6.17979 6.19448 6.23612 6.25286 6.26187 6.29594 6.30672 6.32724 6.36265 6.38982 6.44352 6.48322 6.48480 6.48546 6.53600 6.57387 6.58829 6.61535 6.66469 6.69945 6.71082 6.76928 6.83410 6.84632 6.86174 6.88847 6.91249 6.93676 6.94913 6.95024 6.99165 7.01450 7.04358 7.07218 7.10353 7.15876 7.18945 7.19937 7.21523 7.22612 7.29292 7.36248 7.50228 7.52813 7.58901 7.59704 16.10760 22.98453 23.15885 23.24150 23.29581 23.41788 23.53494 23.54934 23.62736 23.63509 23.70868 23.74065 32.60713 32.65539 33.01410 33.03756 44.05355 44.11883 44.16280 44.36521 44.47175 2-A. -6.8884 -0.7225 -0.9918 6.9968 -95.0630 -121.8155 -128.2422 -8.6651 -8.5685 9.5662 19.9772 -6.7752 -13.2020 -8.6651 -8.5685 9.5662 -116.4399 -24.0032 -44.3486 -31.0267 -4.2709 24.1403 -10.0920 -10.7866 1.9870 19.2808 -3094.9356 -2250.5366 -1226.4778 -88.9550 -84.0099 -114.7198 74.1956 -90.4841 69.2345 -993.1663 -902.1444 -556.2853 113.5508 5.3838 -1.0102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON208 GRUFOR 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1047.6224691 S2=0.764562 S2-1=0. S2A=0.750162 RMSD=5.336e-09 Dipole=-2.6476328,0.3228746,-0.6808233 Quadrupole=10.7220272,2.1098293,-12.8318564,-11.56551,-0.4219056,5.2776383 PG=C01 [X(C11H14B1N4O5)] 0 -2.4299329359 0.817848084 -0.0798958309 0 -4.5860617134 0.2533484511 -0.0224707948 0 -4.5134756206 1.6037341442 0.1380872397 0 -5.444576053 -0.4099634568 -0.0497406968 0 -5.2913290461 2.3481755244 0.2726193938 0 -3.2931745197 -0.1997065542 -0.1561555762 0 -2.9504622941 -1.1764258165 -0.1811654664 0 -3.1713965327 1.9182634928 0.09801913 0 -2.7299985968 2.8237726868 0.230206573 0 0.9413715158 0.2805686649 -1.5670015487 0 0.9157902174 2.3656379239 -0.1241883338 0 1.71252054 1.4226504839 -0.9767866611 0 -0.8265439839 0.7630090042 -0.070662761 0 2.8957456398 1.5874972408 -1.192858289 0 -0.6236930087 -0.0097185658 0.956168017 0 -0.2987026184 -1.6042812463 1.6644845553 0 -1.0666971551 -1.5578246481 2.4376860761 0 1.0667823323 -1.2943164746 2.1334291979 0 -0.6660165068 -2.3693181149 0.4712265101 0 1.3733500452 -1.2831942651 3.3007582442 0 -1.8265055962 -2.5178155872 0.1132221157 0 0.3547794817 -2.8808799631 -0.193999313 0 1.9047677412 -0.9634701468 1.1468963831 0 3.2272605149 -0.6139409773 1.5227288406 0 3.7263467848 -0.2887079761 0.6033593557 0 3.2197535561 0.2027987682 2.2586211793 0 3.7471490412 -1.4781094914 1.9612554278 0 0.0671636493 -3.4144107271 -1.4772851269 0 1.0249294337 -3.7559074217 -1.8843581883 0 -0.6394362415 -4.2532402079 -1.4062630332 0 -0.3623407839 -2.6226470549 -2.1086303344 0 -0.2629783586 2.1101533948 0.2800520234 0 -0.2365206641 -0.0264512065 -1.2063935052 0 1.4869954529 -0.2934684438 -2.3376061264 0 1.4270443929 3.3143800421 0.1194907034