Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 7-Aug-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 25 25 74 75 286 (5D, 7F) def2SVP 69 69 C1[X(C8H8F5O2S2)] C1[X(C8H8F5O2S2)] UwB97XD def2SVP FOpt #p opt=(Calcfc,gdiis) freq scrf=(solvent=diethylether) def2svp wb97xd 287.2064159999999 0 2 AuxInfo=1/0/N:16,12,14,10,11,4,1,9,21,22,23,24,25,7,8,6,20/E:(2,3)(4,5)(9,10,11,12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1,15.1/rA:25CHHC3HSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s1;s20;s20;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/BCB/wB97XD/Useful/alkene_IM.log mem=300GB chk=alkene_IM.chk #p opt=(Calcfc,gdiis) freq scrf=(solvent=diethylether) def2svp wb97xd 1/10=4,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 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=1,18=20,25=1/1,2,3,16 1/10=4,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7//1,2,3,16 1/18=20,19=11,26=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 Title Card Required 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 12 1 1 12 1 32 16 16 12 12 12 12 1 12 1 12 1 1 1 32 19 19 19 19 19 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 1 1 0 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/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 1 1 1 1 4 4 6 6 6 9 9 10 10 11 11 12 12 14 14 16 20 20 20 20 20 2 3 4 20 5 6 7 8 9 10 11 12 13 14 15 16 17 16 18 19 21 22 23 24 25 1.1204 1.1377 1.5254 1.7648 1.1026 1.7792 1.4556 1.461 1.7761 1.3927 1.3959 1.3931 1.0863 1.3874 1.0913 1.3964 1.0914 1.3956 1.0914 1.0929 1.6326 1.6305 1.6304 1.6315 1.6344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 8 6 6 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 1 21 21 21 22 22 23 23 24 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 3 4 20 4 20 20 5 6 6 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 21 22 23 24 22 24 25 23 25 24 25 25 111.1567 108.9546 102.1316 107.7976 104.8791 121.7036 123.2512 119.9605 115.5001 106.9324 104.9011 104.9228 121.1941 108.9314 108.7352 118.7672 119.0048 122.2086 118.429 120.6737 120.8899 118.6725 120.0081 121.315 120.0666 119.7429 120.1904 120.0391 119.7572 120.2037 120.5751 119.7461 119.6749 95.9513 94.3731 92.0937 94.0441 89.4821 89.5791 86.0496 89.6856 85.6526 90.0744 85.9055 85.9376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 1 21 22 1 21 22 20 20 20 20 20 20 25 23 24 25 23 24 21 1 1 21 1 1 -1 -1 -1 -2 -2 -2 182.0009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.045 188.4172 179.9792 179.7792 180.0674 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 2 2 3 3 20 20 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 5 5 5 4 4 7 7 8 8 6 6 11 11 6 6 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 5 6 5 6 5 6 21 22 23 24 21 22 23 24 21 22 23 24 7 8 9 7 8 9 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 -157.8266 35.7287 -37.0932 156.4621 83.9231 -82.5216 -148.7559 121.3095 31.4649 -58.7579 95.1986 5.2641 -84.5806 -174.8034 -27.2026 -117.1372 153.0181 62.7954 -24.8052 105.0807 -140.4068 167.7373 -62.3768 52.1356 88.5727 -92.9959 -25.6356 152.7959 -159.6249 18.8065 179.3805 0.3615 1.0019 -178.0172 -179.2966 -0.0547 -0.9217 178.3203 -0.2801 179.8274 178.7367 -1.1557 0.1155 -179.8994 -179.1161 0.8689 -0.4964 -179.7733 179.3956 0.1187 0.5804 179.8579 -179.4046 -0.1271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 303 A 286 A 505 303 1712.5271231847 25 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. local minimum Step number 38 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00231 0.00301 0.00534 0.00726 0.01432 0.01809 0.01850 0.02111 0.02464 0.02671 0.02911 0.03065 0.03093 0.03343 0.03587 0.06812 0.08593 0.09947 0.10110 0.10358 0.10931 0.11309 0.11508 0.11544 0.12128 0.12293 0.12425 0.14454 0.15461 0.15775 0.15936 0.16715 0.17409 0.18431 0.19006 0.19264 0.19481 0.20167 0.20213 0.20302 0.20672 0.23589 0.25006 0.25520 0.26755 0.27604 0.29079 0.29479 0.30494 0.31776 0.31939 0.34940 0.36239 0.36408 0.36649 0.36772 0.36952 0.37966 0.39440 0.41935 0.42328 0.43197 0.43959 0.49233 0.49722 0.53359 0.65207 0.67980 1 2 0.00022115 0.00000003 0.00000003 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 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 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 2.07140 2.07206 2.76895 3.51506 2.06398 3.33396 2.76151 2.75697 3.35963 2.63752 2.63591 2.63114 2.06236 2.63234 2.06209 2.63862 2.06252 2.63745 2.06252 2.06338 3.05429 3.05104 3.04456 3.04899 3.03115 1.93867 1.94898 1.82721 1.94927 1.80932 1.98264 2.14856 2.09858 2.03045 1.86837 1.87717 1.79875 2.10798 1.89623 1.89083 2.07652 2.07769 2.12897 2.07137 2.09660 2.11515 2.07144 2.09461 2.11708 2.09522 2.09062 2.09733 2.09523 2.09004 2.09790 2.10409 2.08951 2.08958 1.59534 1.60252 1.61604 1.60893 1.56900 1.57740 1.53401 1.56293 1.53584 1.56899 1.53778 1.53598 3.12935 3.21137 3.21145 3.14482 3.13413 3.13507 -2.91334 0.34594 -0.73062 2.52866 1.30824 -1.71567 -3.00945 1.70396 0.13960 -1.43112 1.24023 -0.32955 -1.89390 2.81857 -0.87880 -2.44857 2.27026 0.69954 -0.13631 2.15318 -2.13443 3.11526 -0.87844 1.11713 1.52771 -1.61348 -0.45018 2.69181 -2.76982 0.37218 -3.13105 0.02255 0.01013 -3.11946 3.13075 -0.02265 -0.01043 3.11937 -0.00280 -3.13732 3.12666 -0.00787 0.00339 3.13822 -3.12624 0.00859 -0.00396 -3.13989 3.13054 -0.00539 0.00366 3.13959 -3.13114 0.00479 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00015 -0.00019 -0.00016 -0.00020 -0.00017 -0.00021 -0.00028 -0.00029 -0.00029 -0.00028 -0.00027 -0.00027 -0.00028 -0.00027 -0.00026 -0.00027 -0.00028 -0.00027 0.00008 0.00008 0.00008 0.00004 0.00004 0.00004 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00015 -0.00019 -0.00016 -0.00020 -0.00017 -0.00022 -0.00028 -0.00028 -0.00029 -0.00028 -0.00027 -0.00027 -0.00028 -0.00027 -0.00026 -0.00027 -0.00027 -0.00027 0.00008 0.00008 0.00008 0.00004 0.00004 0.00004 -0.00005 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.07140 2.07206 2.76895 3.51505 2.06398 3.33396 2.76151 2.75697 3.35963 2.63752 2.63591 2.63114 2.06236 2.63234 2.06209 2.63862 2.06252 2.63745 2.06252 2.06338 3.05429 3.05104 3.04456 3.04899 3.03115 1.93866 1.94898 1.82722 1.94927 1.80930 1.98264 2.14856 2.09858 2.03045 1.86838 1.87718 1.79874 2.10797 1.89623 1.89084 2.07652 2.07769 2.12897 2.07137 2.09660 2.11515 2.07144 2.09461 2.11708 2.09522 2.09062 2.09732 2.09523 2.09004 2.09790 2.10409 2.08950 2.08958 1.59532 1.60250 1.61605 1.60895 1.56901 1.57739 1.53401 1.56293 1.53584 1.56899 1.53778 1.53598 3.12933 3.21137 3.21145 3.14484 3.13414 3.13507 -2.91349 0.34575 -0.73078 2.52846 1.30806 -1.71589 -3.00973 1.70367 0.13931 -1.43140 1.23996 -0.32982 -1.89418 2.81829 -0.87906 -2.44884 2.26999 0.69927 -0.13622 2.15326 -2.13435 3.11530 -0.87840 1.11717 1.52766 -1.61351 -0.45023 2.69179 -2.76986 0.37216 -3.13103 0.02256 0.01013 -3.11947 3.13073 -0.02266 -0.01042 3.11937 -0.00279 -3.13732 3.12667 -0.00786 0.00339 3.13822 -3.12625 0.00858 -0.00396 -3.13990 3.13054 -0.00539 0.00366 3.13959 -3.13114 0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000971 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.814507e-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 1 1 1 1 4 4 6 6 6 9 9 10 10 11 11 12 12 14 14 16 20 20 20 20 20 2 3 4 20 5 6 7 8 9 10 11 12 13 14 15 16 17 16 18 19 21 22 23 24 25 1.0961 1.0965 1.4653 1.8601 1.0922 1.7643 1.4613 1.4589 1.7778 1.3957 1.3949 1.3923 1.0914 1.393 1.0912 1.3963 1.0914 1.3957 1.0914 1.0919 1.6163 1.6145 1.6111 1.6135 1.604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 8 6 6 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 1 21 21 21 22 22 23 23 24 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 3 4 20 4 20 20 5 6 6 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 21 22 23 24 22 24 25 23 25 24 25 25 111.0778 111.6683 104.6913 111.6848 103.6662 113.5967 123.1032 120.24 116.3363 107.0499 107.5541 103.061 120.7782 108.6457 108.3368 118.9758 119.0431 121.9811 118.681 120.1263 121.1891 118.6847 120.0123 121.2995 120.0474 119.7835 120.1679 120.0477 119.7504 120.2008 120.5552 119.7198 119.7242 91.4061 91.8178 92.592 92.1848 89.8969 90.3781 87.8923 89.5492 87.9971 89.8968 88.1083 88.0052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 1 21 22 1 21 20 20 20 20 20 25 23 24 25 23 21 1 1 21 1 -1 -1 -1 -2 -2 179.2983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.998 184.0026 180.1847 179.5723 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 2 2 3 3 20 20 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 5 5 5 4 4 7 7 8 8 6 6 11 11 6 6 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 5 6 5 6 5 6 21 22 23 24 21 22 23 24 21 22 23 24 7 8 9 7 8 9 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 -166.9219 19.8211 -41.8615 144.8815 74.9564 -98.3006 -172.4291 97.6295 7.9986 -81.9969 71.0597 -18.8817 -108.5126 161.4919 -50.3514 -140.2929 130.0763 40.0807 -7.8097 123.3681 -122.2939 178.4912 -50.3309 64.0071 87.5312 -92.4456 -25.7937 154.2296 -158.6987 21.3245 -179.3957 1.2921 0.5803 -178.7319 179.3786 -1.2975 -0.5975 178.7265 -0.1602 -179.7555 179.1444 -0.4509 0.1944 179.8069 -179.1205 0.492 -0.2271 -179.9027 179.3666 -0.3089 0.2097 179.8852 -179.401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0154245136 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.2064159999999 AuxInfo=1/0/N:16,12,14,10,11,4,1,9,21,22,23,24,25,7,8,6,20/E:(2,3)(4,5)(9,10,11,12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1,15.1/rA:25CHHC3HSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s1;s20;s20;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.120413 0.000000 1.137739 1.862775 0.000000 1.525401 2.166208 2.163847 0.000000 2.321013 3.162668 2.563089 1.102628 0.000000 2.864096 2.926336 3.773348 1.779178 2.463817 0.000000 3.022469 2.532139 4.004245 2.606314 3.578934 1.455630 0.000000 3.635643 3.922917 4.589831 2.576231 2.931821 1.461028 2.540960 0.000000 4.144524 4.199831 4.764116 2.819094 3.031465 1.776050 2.636423 2.637398 0.000000 4.637303 4.440430 5.123623 3.574557 3.908059 2.734026 2.978812 3.882329 1.392739 0.000000 5.106986 5.369003 5.661838 3.624869 3.451299 2.739914 3.864300 2.957356 1.395902 2.441458 0.000000 5.905763 5.759275 6.265288 4.778781 4.902295 4.026344 4.350883 5.008241 2.393322 1.393143 2.800417 0.000000 4.336461 3.902164 4.825145 3.601867 4.175418 2.869988 2.604648 4.211525 2.159506 1.086316 3.422694 2.162141 0.000000 6.275938 6.494415 6.707340 4.813744 4.547197 4.027215 4.991602 4.332088 2.394153 2.804262 1.387425 2.424876 3.890312 0.000000 5.172164 5.584199 5.778484 3.676263 3.377270 2.868098 4.172666 2.546780 2.159422 3.422250 1.091274 3.891368 4.312138 2.165565 0.000000 6.612755 6.656372 6.965572 5.288239 5.164253 4.531816 5.186328 5.186009 2.755839 2.416617 2.410615 1.396389 3.406908 1.395562 3.408907 0.000000 6.530562 6.261372 6.812653 5.561534 5.750272 4.888131 4.978723 5.977512 3.386314 2.154226 3.891800 1.091412 2.492426 3.413220 4.982740 2.161916 0.000000 7.117870 7.431253 7.523789 5.614535 5.205069 4.889075 5.952491 4.949012 3.387157 3.895669 2.149258 3.413457 4.981682 1.091427 2.496397 2.161326 4.313492 0.000000 7.646606 7.687312 7.935701 6.333631 6.149270 5.624675 6.246093 6.245451 3.848713 3.404961 3.398249 2.158385 4.309081 2.156879 4.310956 1.092874 2.487477 2.485700 0.000000 1.764813 2.280568 2.332422 2.875916 3.487042 3.897791 3.979390 4.126924 5.484114 6.167630 6.310066 7.485646 5.880390 7.598978 6.126461 8.110907 8.167865 8.351510 9.173908 0.000000 2.525377 3.403700 3.020867 2.838429 3.004915 3.854844 4.462120 3.607844 5.334159 6.309478 5.816613 7.534598 6.302605 7.126228 5.384406 7.884864 8.369707 7.706811 8.930485 1.632629 0.000000 2.492402 3.194988 2.247223 3.673213 3.952864 5.117417 5.332015 5.422480 6.480954 7.088744 7.230166 8.307809 6.816622 8.424833 7.059372 8.902994 8.940061 9.132347 9.912412 1.630540 2.296958 0.000000 2.446041 2.247870 2.829334 3.873457 4.681723 4.711968 4.288490 5.227730 6.256927 6.646994 7.306004 7.988642 6.102167 8.537474 7.299110 8.834868 8.500835 9.401624 9.884137 1.630432 3.255017 2.299521 0.000000 2.486453 2.544381 3.484193 3.097116 3.917559 3.297921 3.143839 3.301814 5.062185 5.814066 5.911335 7.186736 5.528750 7.260937 5.693355 7.811914 7.905675 8.024952 8.903474 1.631490 2.299587 3.253234 2.308025 0.000000 3.398738 3.781470 3.849857 4.411082 4.921258 5.230009 5.250841 5.135185 6.911557 7.680675 7.644728 9.017623 7.396398 8.983129 7.314701 9.594767 9.726631 9.669222 10.669331 1.634442 2.229171 2.219466 2.224671 2.226061 0.000000 C8H8F5O2S2(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 0 287.2064159999999 AuxInfo=1/0/N:16,12,14,10,11,4,1,9,21,22,23,24,25,7,8,6,20/E:(2,3)(4,5)(9,10,11,12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1,15.1/rA:25CHHC3HSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s1;s20;s20;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1235687 0.1783963 0.1755477 -89.39561 -89.24813 -24.85468 -24.85302 -24.85219 -24.85164 -24.83944 -19.26304 -19.26177 -10.38773 -10.38677 -10.34988 -10.33789 -10.33717 -10.33131 -10.32849 -10.32775 -8.39734 -8.26912 -6.35336 -6.35330 -6.34852 -6.22281 -6.22206 -6.22137 -1.43062 -1.33017 -1.32942 -1.28907 -1.28469 -1.22399 -1.11164 -0.98724 -0.97202 -0.90329 -0.87887 -0.86999 -0.81428 -0.75564 -0.72504 -0.72354 -0.72249 -0.69922 -0.67139 -0.65257 -0.62404 -0.61675 -0.61183 -0.59748 -0.58331 -0.58134 -0.57843 -0.55997 -0.55235 -0.54357 -0.54274 -0.53689 -0.53667 -0.53609 -0.53439 -0.52013 -0.50916 -0.50008 -0.49537 -0.49126 -0.48988 -0.47377 -0.45557 -0.43873 -0.43065 -0.41150 -0.39702 -0.37597 -0.36131 -0.34911 0.00683 0.02570 0.03410 0.11222 0.11854 0.13250 0.13642 0.14864 0.16090 0.16840 0.17503 0.18616 0.19521 0.20251 0.21736 0.22685 0.22720 0.23403 0.24033 0.28909 0.33038 0.34787 0.35925 0.37343 0.38883 0.44345 0.46272 0.47166 0.47807 0.48070 0.50122 0.51109 0.51270 0.51700 0.52725 0.53561 0.54839 0.55878 0.56067 0.57406 0.58895 0.60307 0.60417 0.62757 0.64095 0.65256 0.66179 0.67103 0.69250 0.69741 0.71419 0.71771 0.72245 0.73282 0.73503 0.74315 0.75636 0.76599 0.77465 0.79691 0.79987 0.80216 0.81407 0.82487 0.83668 0.85359 0.88951 0.90507 0.91892 0.92764 0.93558 0.95700 0.96517 1.00138 1.01445 1.03740 1.04525 1.08430 1.10071 1.11966 1.13920 1.15587 1.17496 1.19662 1.20753 1.21285 1.21529 1.22469 1.23178 1.23711 1.25190 1.25377 1.26603 1.28384 1.28885 1.29218 1.30003 1.31047 1.32390 1.33348 1.35158 1.36480 1.36730 1.37832 1.40103 1.47592 1.49138 1.51526 1.52302 1.53743 1.54753 1.57607 1.60347 1.60939 1.65486 1.67418 1.71304 1.73074 1.75292 1.76100 1.76622 1.79036 1.80265 1.81382 1.81929 1.82931 1.86298 1.87143 1.88608 1.89371 1.90585 1.91738 1.93578 1.94891 1.99578 2.00697 2.01398 2.02753 2.04155 2.04995 2.07494 2.11098 2.11952 2.14105 2.16378 2.17051 2.20435 2.21686 2.27542 2.28726 2.33125 2.35511 2.36641 2.37923 2.41214 2.41469 2.43147 2.44735 2.46673 2.54804 2.59266 2.65317 2.67833 2.69999 2.70370 2.72725 2.73333 2.74644 2.76387 2.79505 2.79769 2.82937 2.84413 2.87294 2.91211 2.92814 2.93602 2.94780 3.00580 3.03655 3.06180 3.08884 3.09049 3.09182 3.09467 3.11294 3.11488 3.11952 3.12371 3.12569 3.13012 3.14109 3.14993 3.15625 3.18880 3.19295 3.24359 3.24857 3.27670 3.27773 3.28060 3.30406 3.35234 3.39092 3.50013 3.51650 3.58332 3.59717 3.68035 3.70905 3.81959 -89.39509 -89.24835 -24.85441 -24.85275 -24.85183 -24.85137 -24.83950 -19.26277 -19.26003 -10.38869 -10.37494 -10.34996 -10.33773 -10.33706 -10.33118 -10.32858 -10.32781 -8.39672 -8.26935 -6.35297 -6.35291 -6.34755 -6.22304 -6.22250 -6.22164 -1.42993 -1.32939 -1.32870 -1.28897 -1.28393 -1.22209 -1.10914 -0.98693 -0.96539 -0.89496 -0.86986 -0.86813 -0.80980 -0.74822 -0.72490 -0.72204 -0.72101 -0.69543 -0.66743 -0.64695 -0.62307 -0.61632 -0.60952 -0.59450 -0.58137 -0.57940 -0.57698 -0.55429 -0.55169 -0.54153 -0.54143 -0.53664 -0.53604 -0.53529 -0.53244 -0.51639 -0.50438 -0.49973 -0.49406 -0.49008 -0.48907 -0.47310 -0.45540 -0.43104 -0.42490 -0.40605 -0.38911 -0.36728 -0.36082 -0.07198 0.00937 0.03248 0.03710 0.11753 0.12115 0.13451 0.13838 0.15631 0.16474 0.17173 0.17612 0.18749 0.19999 0.20512 0.21984 0.22730 0.23124 0.23806 0.24224 0.29791 0.33059 0.34794 0.36001 0.37582 0.39278 0.44619 0.46792 0.47218 0.47910 0.48277 0.50203 0.51161 0.51565 0.52118 0.53337 0.53839 0.54899 0.56049 0.56235 0.57842 0.59438 0.60494 0.61398 0.63020 0.64401 0.65838 0.66320 0.67178 0.69609 0.69868 0.71715 0.72142 0.72431 0.73679 0.74066 0.74468 0.75871 0.76787 0.77518 0.79760 0.80000 0.80269 0.81519 0.82596 0.83826 0.85453 0.89074 0.90606 0.92027 0.92856 0.93653 0.95907 0.96609 1.00369 1.01539 1.03847 1.04797 1.08528 1.10351 1.12052 1.14078 1.15668 1.17595 1.19769 1.20814 1.21535 1.21642 1.22559 1.23275 1.23801 1.25264 1.25438 1.26805 1.28559 1.29150 1.29645 1.30059 1.31186 1.32472 1.33659 1.35224 1.36550 1.36785 1.37978 1.40186 1.47897 1.49285 1.51908 1.53060 1.53929 1.55312 1.57646 1.60415 1.61062 1.65633 1.67876 1.71623 1.73344 1.75733 1.76237 1.76679 1.79399 1.80393 1.81450 1.81962 1.83046 1.86460 1.87394 1.88801 1.89773 1.90848 1.93586 1.94406 1.95379 2.00015 2.00823 2.01413 2.02978 2.04168 2.05041 2.09441 2.11917 2.12502 2.15574 2.16941 2.18751 2.20455 2.21763 2.28752 2.28971 2.33209 2.35529 2.36672 2.37930 2.41466 2.41649 2.43952 2.45967 2.46979 2.55868 2.59307 2.65378 2.67870 2.70158 2.70462 2.72965 2.73590 2.74935 2.76563 2.79515 2.79781 2.83132 2.84865 2.87567 2.91473 2.92829 2.94059 2.94803 3.01230 3.03882 3.06253 3.08947 3.09071 3.09198 3.09488 3.11307 3.11508 3.11979 3.12392 3.12566 3.13045 3.14137 3.15004 3.15633 3.18898 3.19303 3.24446 3.24923 3.27691 3.27845 3.28139 3.30483 3.35255 3.39256 3.50083 3.51796 3.58363 3.59756 3.68042 3.70971 3.82058 2-A. 7.2895 2.5829 -5.6475 9.5761 -97.7290 -107.0947 -113.3438 -1.5244 -4.5432 0.4170 8.3269 -1.0389 -7.2880 -1.5244 -4.5432 0.4170 89.1778 6.2159 -3.4508 -12.7247 5.2301 -23.1624 -44.7119 -3.7370 -8.4438 7.5910 -5375.3118 -615.6075 -504.0391 26.9014 -164.5603 10.3485 13.4279 29.0633 -3.9795 -1007.2552 -1121.5110 -198.2324 15.5556 -5.6487 -11.5189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.2064159999999 AuxInfo=1/0/N:16,12,14,10,11,4,1,9,21,22,23,24,25,7,8,6,20/E:(2,3)(4,5)(9,10,11,12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1,15.1/rA:25CHHC3HSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s1;s20;s20;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.096140 0.000000 1.096488 1.807845 0.000000 1.465268 2.129463 2.129932 0.000000 2.255665 3.126369 2.563675 1.092211 0.000000 2.804186 2.837065 3.676083 1.764257 2.452602 0.000000 2.939192 2.419574 3.879594 2.599988 3.579381 1.461328 0.000000 3.759114 3.980359 4.674338 2.606473 2.895594 1.458928 2.538874 0.000000 3.921393 3.948434 4.463722 2.773260 3.081736 1.777839 2.637694 2.630813 0.000000 4.305116 4.081430 4.683436 3.521576 3.984634 2.740960 2.982783 3.878760 1.395714 0.000000 4.922806 5.153098 5.393256 3.572563 3.473757 2.741190 3.871013 2.958021 1.394864 2.440471 0.000000 5.536828 5.369515 5.759494 4.714114 4.981180 4.033265 4.357248 5.007170 2.398321 1.392340 2.803007 0.000000 3.974833 3.503711 4.362598 3.552096 4.250269 2.870716 2.596414 4.201608 2.160578 1.091353 3.423217 2.168752 0.000000 6.026882 6.218376 6.346708 4.752407 4.585720 4.033904 5.003883 4.338492 2.398179 2.802988 1.392973 2.424655 3.894120 0.000000 5.085144 5.454419 5.626702 3.639463 3.364763 2.869346 4.181813 2.553058 2.158481 3.422424 1.091211 3.893965 4.312611 2.170360 0.000000 6.283260 6.305696 6.501438 5.221134 5.228701 4.539188 5.196501 5.189026 2.761384 2.415607 2.415624 1.396296 3.412752 1.395678 3.413252 0.000000 6.123720 5.835640 6.254668 5.497684 5.839102 4.894832 4.982922 5.974893 3.391014 2.153962 3.894411 1.091441 2.499705 3.412959 4.985343 2.161617 0.000000 6.897204 7.179443 7.194238 5.555351 5.230414 4.895267 5.965963 4.957561 3.390521 3.894395 2.154175 3.413280 4.985503 1.091438 2.501525 2.161408 4.313250 0.000000 7.295082 7.316274 7.437263 6.261508 6.213127 5.631077 6.255980 6.248461 3.853277 3.402878 3.403024 2.157208 4.314371 2.156699 4.315325 1.091892 2.486109 2.486102 0.000000 1.860089 2.386553 2.371913 2.790874 3.287662 3.946990 4.007543 4.386242 5.428105 6.012659 6.296139 7.297433 5.680484 7.531606 6.198023 7.965872 7.931901 8.311441 9.005790 0.000000 2.493946 3.445877 2.699779 2.797610 2.706727 4.232733 4.804682 4.394123 5.514314 6.311214 6.065550 7.469946 6.239077 7.265263 5.791027 7.886804 8.219872 7.885959 8.887213 1.616259 0.000000 2.501439 2.995949 2.279503 3.739024 4.095565 5.171065 5.173472 5.815083 6.401488 6.767991 7.299480 7.947257 6.351294 8.401911 7.316608 8.686476 8.449691 9.198165 9.659012 1.614540 2.282464 0.000000 2.515286 2.285397 3.101515 3.677480 4.478039 4.380046 3.869949 4.997284 5.902974 6.245502 6.992595 7.585227 5.663393 8.207848 7.037823 8.463037 8.078482 9.096253 9.506514 1.611113 3.225386 2.271892 0.000000 2.508385 2.843568 3.427507 2.716674 3.264035 3.211809 3.347447 3.228132 4.923822 5.743494 5.692237 7.081333 5.531322 7.040586 5.435159 7.639695 7.835056 7.768758 8.721512 1.613455 2.291277 3.226009 2.278059 0.000000 3.464033 3.894830 3.869441 4.264632 4.607730 5.273303 5.300163 5.404108 6.867997 7.545057 7.644943 8.849070 7.216935 8.934268 7.398812 9.468807 9.508909 9.648812 10.519877 1.604014 2.234828 2.235749 2.235605 2.235157 0.000000 C8H8F5O2S2(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 0 287.2064159999999 AuxInfo=1/0/N:16,12,14,10,11,4,1,9,21,22,23,24,25,7,8,6,20/E:(2,3)(4,5)(9,10,11,12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1,15.1/rA:25CHHC3HSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s1;s20;s20;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0413155 0.1837707 0.1806857 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= 301 301 301 301 301 MxSgAt= 25 MxSgA2= 25. 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= 301 300 300 300 301 MxSgAt= 25 MxSgA2= 25. 1 0.7560 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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. 7549 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3427588376. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 4.04D-14 1.28D-09 XBig12= 3.52D-01 9.95D-02. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.04D-14 1.28D-09 XBig12= 4.98D-02 5.89D-02. 72 vectors produced by pass 2 Test12= 4.04D-14 1.28D-09 XBig12= 1.43D-03 7.79D-03. 72 vectors produced by pass 3 Test12= 4.04D-14 1.28D-09 XBig12= 3.68D-05 1.14D-03. 72 vectors produced by pass 4 Test12= 4.04D-14 1.28D-09 XBig12= 7.29D-07 1.23D-04. 72 vectors produced by pass 5 Test12= 4.04D-14 1.28D-09 XBig12= 8.92D-09 1.34D-05. 72 vectors produced by pass 6 Test12= 4.04D-14 1.28D-09 XBig12= 1.07D-10 8.71D-07. 59 vectors produced by pass 7 Test12= 4.04D-14 1.28D-09 XBig12= 1.04D-12 1.30D-07. 17 vectors produced by pass 8 Test12= 4.04D-14 1.28D-09 XBig12= 8.84D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 580 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 157.565 -2.217 158.576 -14.272 7.091 110.629 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 C H H C H S O O C C C C H C H C H H H S F F F F F 13 1 1 13 1 33 17 17 13 13 13 13 1 13 1 13 1 1 1 33 19 19 19 19 19 -0.03424 0.00507 0.00703 0.22383 -0.01253 -0.03632 0.00271 0.03101 -0.00386 0.00219 0.00194 -0.00187 -0.00016 -0.00126 -0.00012 0.00198 0.00007 0.00006 -0.00016 0.26858 0.00607 0.00439 0.00397 0.00411 -0.00044 -38.49718 22.66467 31.40521 251.62669 -56.02342 -12.47546 -1.64356 -18.79563 -4.34277 2.46016 2.18530 -2.10607 -0.70692 -1.42064 -0.52098 2.22629 0.31083 0.27086 -0.71822 92.24994 25.52306 18.46726 16.70919 17.28387 -1.86760 -13.73675 8.08732 11.20616 89.78666 -19.99055 -4.45155 -0.58646 -6.70675 -1.54961 0.87785 0.77977 -0.75150 -0.25225 -0.50692 -0.18590 0.79440 0.11091 0.09665 -0.25628 32.91707 9.10726 6.58958 5.96226 6.16731 -0.66641 -12.84128 7.56012 10.47565 83.93363 -18.68740 -4.16136 -0.54823 -6.26955 -1.44859 0.82062 0.72894 -0.70251 -0.23580 -0.47388 -0.17378 0.74261 0.10368 0.09035 -0.23957 30.77127 8.51358 6.16002 5.57359 5.76528 -0.62296 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 0.013439 0.002534 0.007805 -0.197739 -0.042594 0.007247 -0.031115 -0.041330 0.010097 0.000360 -0.000640 0.004627 0.001823 0.003548 0.002165 -0.002077 0.001488 0.001265 0.001802 0.111947 0.021864 0.006641 -0.009357 -0.014546 -0.005519 -0.010625 0.003164 -0.002406 0.545008 0.012993 0.024709 0.036018 -0.104231 -0.001820 -0.009021 -0.006468 0.001808 -0.000155 0.001073 0.000290 -0.006748 -0.000602 -0.000390 -0.001297 -0.047845 0.018821 -0.033021 0.028621 -0.022160 0.003127 -0.002814 -0.005698 -0.005399 -0.347270 0.029601 -0.031956 -0.004903 0.145561 -0.008277 0.008660 0.007108 -0.006435 -0.001669 -0.004620 -0.002455 0.008825 -0.000886 -0.000875 -0.000504 -0.064102 -0.040684 0.026380 -0.019264 0.036706 0.002391 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 -0.016051 -0.011253 -0.009769 0.601993 0.001772 -0.002739 0.025984 -0.081404 -0.003601 0.001355 -0.002403 0.001106 0.003052 -0.000266 -0.002943 -0.000562 0.000690 -0.000526 0.000234 0.084496 -0.046426 -0.004166 -0.037886 -0.012568 -0.004095 0.001382 -0.006376 0.007353 -0.240346 -0.039188 -0.052398 -0.038782 0.165703 0.010768 0.009530 0.003029 -0.002200 0.002564 -0.002597 0.000503 0.005157 0.000064 -0.000170 -0.000307 -0.068285 -0.014458 0.045544 -0.016418 0.023313 0.004265 0.005425 0.005773 -0.005357 -0.436157 0.044392 0.015501 -0.054297 -0.132511 -0.001179 -0.000767 -0.001871 0.001278 0.002232 0.000635 -0.000454 -0.002068 0.000132 -0.000051 -0.000161 -0.030704 0.016013 -0.004628 0.029964 -0.026851 0.001590 0.4194 0.8575 -0.2981 0.1782 0.2442 0.9532 0.8901 -0.4529 -0.0504 -0.0204 -0.0012 0.0215 -2.732 -0.156 2.889 -0.975 -0.056 1.031 -0.911 -0.052 0.964 1 C 13 0.5858 0.162 0.7941 0.4726 0.7277 -0.4971 -0.6584 0.6665 0.3497 -0.0092 -0.0081 0.0173 -4.921 -4.315 9.236 -1.756 -1.54 3.296 -1.641 -1.439 3.081 2 H 1 0.0128 0.6156 0.788 0.6148 0.6167 -0.4917 0.7886 -0.4907 0.3706 -0.0095 -0.0079 0.0173 -5.05 -4.201 9.251 -1.802 -1.499 3.301 -1.684 -1.401 3.086 3 H 1 0.8114 -0.5415 -0.2202 0.3622 0.1701 0.9165 0.4588 0.8233 -0.3341 -0.5343 -0.5232 1.0575 -71.698 -70.208 141.906 -25.584 -25.052 50.636 -23.916 -23.419 47.335 4 C 13 0.8312 -0.2874 0.4759 0.4939 0.7748 -0.3947 -0.2553 0.5632 0.7859 -0.0656 -0.0085 0.0741 -35.025 -4.533 39.558 -12.498 -1.617 14.115 -11.683 -1.512 13.195 5 H 1 0.5563 -0.119 0.8224 0.4203 0.8941 -0.1549 0.7169 -0.4319 -0.5473 -0.0696 0.0207 0.0489 -2.855 0.85 2.005 -1.019 0.303 0.715 -0.952 0.284 0.669 6 S 33 0.7143 0.1863 0.6746 -0.6094 0.6394 0.4687 0.344 0.7459 -0.5703 -0.061 -0.0285 0.0895 4.411 2.066 -6.477 1.574 0.737 -2.311 1.471 0.689 -2.161 7 O 17 0.285 0.9269 0.2441 0.8334 -0.1139 -0.5408 0.4735 -0.3576 0.805 -0.1642 -0.1377 0.3019 11.878 9.966 -21.844 4.238 3.556 -7.794 3.962 3.324 -7.286 8 O 17 -0.4234 -0.04 0.9051 0.1722 0.9773 0.1237 0.8894 -0.2082 0.4069 -0.0133 -0.0026 0.0159 -1.78 -0.349 2.129 -0.635 -0.125 0.76 -0.594 -0.117 0.71 9 C 13 -0.3203 0.9248 0.2054 0.7725 0.3805 -0.5084 0.5483 0.0042 0.8363 -0.0097 -0.0052 0.0149 -1.296 -0.704 2.0 -0.463 -0.251 0.714 -0.432 -0.235 0.667 10 C 13 0.3128 0.9481 0.0571 0.8842 -0.2687 -0.382 0.3469 -0.1699 0.9224 -0.0074 -0.0012 0.0086 -0.989 -0.164 1.153 -0.353 -0.058 0.411 -0.33 -0.055 0.385 11 C 13 0.1968 -0.1631 0.9668 -0.2163 0.9546 0.2051 0.9563 0.2494 -0.1525 -0.0071 0.0018 0.0053 -0.952 0.246 0.707 -0.34 0.088 0.252 -0.318 0.082 0.236 12 C 13 -0.1634 -0.4585 0.8735 -0.6703 0.7013 0.2428 0.7239 0.5458 0.4219 -0.0033 -0.0023 0.0056 -1.771 -1.227 2.998 -0.632 -0.438 1.07 -0.591 -0.409 1.0 13 H 1 0.275 -0.0824 0.9579 0.1496 0.9879 0.0421 0.9497 -0.1317 -0.284 -0.0054 0.0011 0.0044 -0.727 0.142 0.585 -0.26 0.051 0.209 -0.243 0.047 0.195 14 C 13 -0.0178 0.1407 0.9899 0.596 0.7964 -0.1025 0.8028 -0.5882 0.098 -0.0025 -0.0019 0.0044 -1.349 -0.989 2.338 -0.481 -0.353 0.834 -0.45 -0.33 0.78 15 H 1 -0.0335 0.9896 0.14 0.9302 0.0821 -0.3577 0.3655 -0.1183 0.9233 -0.007 -0.0041 0.0111 -0.942 -0.551 1.494 -0.336 -0.197 0.533 -0.314 -0.184 0.498 16 C 13 0.135 -0.5557 0.8204 -0.2586 0.7795 0.5705 0.9565 0.2892 0.0384 -0.001 -7.0E-4 0.0017 -0.514 -0.392 0.906 -0.184 -0.14 0.323 -0.172 -0.131 0.302 17 H 1 0.1301 0.2262 0.9654 0.2517 0.9342 -0.2528 0.959 -0.2758 -0.0646 -9.0E-4 -5.0E-4 0.0014 -0.485 -0.277 0.762 -0.173 -0.099 0.272 -0.162 -0.092 0.254 18 H 1 -0.0568 0.9839 0.1692 0.145 -0.1596 0.9765 0.9878 0.08 -0.1336 -0.0013 -5.0E-4 0.0019 -0.714 -0.279 0.994 -0.255 -0.1 0.355 -0.238 -0.093 0.331 19 H 1 0.1566 0.3695 0.916 -0.4582 0.8487 -0.264 0.8749 0.3784 -0.3022 -0.0882 -0.0839 0.1721 -3.614 -3.44 7.055 -1.29 -1.228 2.517 -1.206 -1.148 2.353 20 S 33 0.083 -0.1855 0.9791 0.7057 0.7047 0.0736 0.7036 -0.6849 -0.1894 -0.0449 -0.026 0.0709 -22.572 -13.059 35.63 -8.054 -4.66 12.714 -7.529 -4.356 11.885 21 F 19 0.1177 0.993 -0.0128 0.7704 -0.0994 -0.6298 0.6267 -0.0643 0.7766 -0.0335 -0.0301 0.0635 -16.802 -15.095 31.897 -5.995 -5.386 11.382 -5.605 -5.035 10.64 22 F 19 -0.4412 -0.587 0.6788 0.7572 0.1626 0.6327 -0.4817 0.7931 0.3727 -0.0345 -0.0312 0.0657 -17.329 -15.675 33.004 -6.183 -5.593 11.777 -5.78 -5.229 11.009 23 F 19 0.2979 0.9205 0.2528 0.8897 -0.1717 -0.4231 0.3461 -0.3509 0.8701 -0.0336 -0.0232 0.0568 -16.875 -11.656 28.531 -6.021 -4.159 10.18 -5.629 -3.888 9.517 24 F 19 2.86789378e+00 1.01618842e+00 -2.22191369e+00 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 6 1 1 6 1 16 8 8 6 6 6 6 1 6 1 6 1 1 1 16 9 9 9 9 9 -0.004291690 0.052054909 0.022561220 -0.007890387 0.005821353 -0.011056928 0.024095573 -0.007668141 -0.000215652 -0.005919392 -0.020547908 0.001209025 0.000555866 -0.005469171 0.004854469 -0.011981570 -0.003368200 -0.006413818 0.003030641 -0.002081811 0.004720509 0.003324268 0.001080030 0.001530570 0.000086169 -0.001944708 -0.001880963 0.000819152 0.004102428 -0.001060692 -0.000924072 -0.004750566 -0.000374626 -0.000562768 0.000587127 -0.000432738 -0.000882072 -0.002528216 0.002272317 -0.000086028 0.004126391 -0.000001137 -0.000096552 -0.000093459 0.000128412 0.000630289 0.000719058 0.001208830 0.000275831 -0.000009252 0.000008870 0.000236674 0.000060293 0.000087814 -0.000283924 -0.000670210 0.000035845 0.004336748 -0.063555757 -0.037990620 -0.001774878 0.005791630 0.015424519 0.009705425 0.007883238 0.004318334 -0.000350902 0.012349121 -0.006010274 -0.012468855 0.011280210 0.004304832 0.000416453 0.006831611 0.002771882 0.063555757 0.012346259 (Enter /home/kwy/g16/l716.exe) 0.7560 0.7564 0.7563 0.7564 0.7563 0.7564 0.7564 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 open 1 1 1 -1754.20139722802 -1754.20140068585 -0.000003457828 -1754.20140091700 -0.000000231150 -1754.20140092641 -0.000000009417 -1754.20140092962 -0.000000003209 -1754.20140093002 -0.000000000394 -1754.20140093010 -0.000000000087 -1754.20140093013 -0.000000000033 -1754.20140093014 -0.000000000001 -1754.20140093 9 0.7565 1.745171768580e+03 -7.584895740293e+03 2.366364289420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40265115745 LenY= 40265023495 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7565 (Enter /home/kwy/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 C H H C H S O O C C C C H C H C H H H S F F F F F 13 1 1 13 1 33 17 17 13 13 13 13 1 13 1 13 1 1 1 33 19 19 19 19 19 -0.03888 0.00233 0.01085 0.19520 -0.01291 -0.03637 0.00195 0.01698 0.00215 0.00382 0.00376 -0.00334 -0.00031 -0.00260 -0.00025 0.00398 0.00015 0.00015 -0.00032 0.36839 0.00596 0.00780 0.01193 0.00905 -0.00033 -43.70455 10.39996 48.51255 219.44773 -57.69723 -12.49293 -1.17939 -10.29080 2.41735 4.29625 4.22760 -3.75468 -1.37125 -2.92263 -1.11717 4.47641 0.69133 0.67983 -1.43085 126.53358 25.08792 32.83819 50.18972 38.09643 -1.38643 -15.59487 3.71096 17.31048 78.30441 -20.58781 -4.45779 -0.42084 -3.67201 0.86257 1.53301 1.50851 -1.33976 -0.48930 -1.04287 -0.39863 1.59729 0.24668 0.24258 -0.51056 45.15033 8.95199 11.71748 17.90894 13.59376 -0.49471 -14.57827 3.46905 16.18204 73.19988 -19.24572 -4.16719 -0.39340 -3.43264 0.80634 1.43308 1.41018 -1.25243 -0.45740 -0.97488 -0.37265 1.49317 0.23060 0.22677 -0.47728 42.20706 8.36843 10.95364 16.74149 12.70760 -0.46246 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 -0.002222 -0.000686 0.002422 0.042592 -0.040498 -0.001407 -0.021442 0.008435 0.024486 -0.002753 -0.004340 0.005955 0.001158 0.004808 0.001823 -0.003862 0.001537 0.001369 0.002337 0.190743 -0.021111 0.010757 -0.014585 0.035346 -0.007024 -0.001227 0.001861 0.006384 0.433716 -0.015578 0.013766 0.056783 0.017600 -0.007733 -0.008033 -0.006849 0.001252 -0.001318 0.001272 0.000635 -0.006451 -0.000757 -0.000380 -0.001491 -0.057645 -0.006669 0.008694 -0.052618 0.023039 0.002824 0.003449 -0.001176 -0.008806 -0.476308 0.056076 -0.012359 -0.035341 -0.026035 -0.016753 0.010787 0.011189 -0.007207 0.000160 -0.006080 -0.002458 0.010313 -0.000780 -0.000989 -0.000846 -0.133099 0.027779 -0.019451 0.067204 -0.058385 0.004200 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 -0.034509 -0.007820 -0.011258 0.737626 0.021255 0.013145 0.035543 -0.107965 -0.005469 -0.004724 -0.005788 0.003965 0.001603 0.002870 -0.002524 -0.005418 0.000747 -0.000045 0.000912 0.149055 -0.023249 -0.060144 -0.017910 -0.075918 -0.005407 -0.001498 -0.008352 0.000572 -0.143630 -0.023892 -0.047649 -0.015709 0.080017 0.009372 0.015103 0.007359 -0.005276 0.002945 -0.005991 -0.000216 0.011093 0.000010 -0.000422 -0.000457 -0.014813 -0.023837 0.040406 -0.073275 -0.000030 0.000204 0.003680 0.008637 -0.002960 -0.195153 0.035617 0.029447 0.003818 -0.101186 0.006321 -0.012254 -0.011369 0.006584 0.002882 0.004919 0.001034 -0.012441 0.000242 0.000106 -0.000854 -0.005457 0.058488 -0.042090 0.025454 -0.016686 0.000378 0.7102 0.7029 -0.0383 0.1132 -0.0604 0.9917 -0.6948 0.7087 0.1225 -0.0363 0.0031 0.0332 -4.871 0.41 4.461 -1.738 0.146 1.592 -1.625 0.137 1.488 1 C 13 0.564 -0.2181 0.7964 0.6155 0.754 -0.2295 -0.5505 0.6196 0.5595 -0.0095 -0.0072 0.0166 -5.045 -3.816 8.86 -1.8 -1.361 3.162 -1.683 -1.273 2.955 2 H 1 0.2942 0.3653 0.8832 0.715 0.5291 -0.457 -0.6342 0.7659 -0.1055 -0.0098 -0.0063 0.0161 -5.25 -3.347 8.597 -1.873 -1.194 3.068 -1.751 -1.116 2.868 3 H 1 0.6931 -0.6101 -0.3841 0.3969 -0.1218 0.9097 0.6018 0.7829 -0.1578 -0.5271 -0.5129 1.04 -70.733 -68.821 139.554 -25.239 -24.557 49.796 -23.594 -22.956 46.55 4 C 13 0.7718 -0.5531 0.3138 0.6221 0.7589 -0.1923 -0.1318 0.3437 0.9298 -0.0654 -0.0072 0.0726 -34.919 -3.832 38.751 -12.46 -1.367 13.827 -11.648 -1.278 12.926 5 H 1 0.5961 -0.36 0.7177 0.5378 0.8428 -0.024 -0.5962 0.4002 0.696 -0.0667 0.0213 0.0454 -2.735 0.874 1.861 -0.976 0.312 0.664 -0.912 0.292 0.621 6 S 33 0.6619 -0.2427 0.7092 -0.6557 0.2711 0.7047 0.3633 0.9314 -0.0203 -0.0513 -0.0193 0.0706 3.713 1.393 -5.106 1.325 0.497 -1.822 1.238 0.465 -1.703 7 O 17 0.1781 0.7034 0.6882 0.7927 0.3118 -0.5238 -0.583 0.6388 -0.502 -0.1087 -0.0869 0.1956 7.869 6.288 -14.157 2.808 2.244 -5.052 2.625 2.098 -4.722 8 O 17 -0.2248 -0.4524 0.863 0.0156 0.8839 0.4674 0.9743 -0.1186 0.1916 -0.0225 -0.0045 0.027 -3.02 -0.602 3.622 -1.078 -0.215 1.293 -1.007 -0.201 1.208 9 C 13 -0.4344 0.6918 0.5768 0.7586 0.6263 -0.1799 0.4857 -0.3594 0.7968 -0.0153 -0.0102 0.0255 -2.051 -1.373 3.424 -0.732 -0.49 1.222 -0.684 -0.458 1.142 10 C 13 0.3221 0.8909 0.3203 0.879 -0.1557 -0.4508 0.3517 -0.4267 0.8332 -0.013 -0.0071 0.0201 -1.748 -0.951 2.7 -0.624 -0.339 0.963 -0.583 -0.317 0.901 11 C 13 0.3257 -0.4683 0.8213 -0.2254 0.8052 0.5485 0.9182 0.3638 -0.1567 -0.0131 0.0046 0.0084 -1.752 0.621 1.131 -0.625 0.222 0.403 -0.584 0.207 0.377 12 C 13 0.176 0.7149 -0.6767 0.7478 -0.5441 -0.3804 0.6401 0.4391 0.6304 -0.0037 -0.0015 0.0052 -1.948 -0.804 2.752 -0.695 -0.287 0.982 -0.65 -0.268 0.918 13 H 1 0.3815 -0.4114 0.8278 0.0251 0.8998 0.4356 0.924 0.1454 -0.3536 -0.0113 0.0037 0.0076 -1.515 0.501 1.013 -0.54 0.179 0.362 -0.505 0.167 0.338 14 C 13 -0.1678 -0.389 0.9058 0.619 0.6736 0.4039 0.7672 -0.6285 -0.1278 -0.0029 -0.0011 0.0039 -1.527 -0.568 2.095 -0.545 -0.203 0.748 -0.509 -0.19 0.699 15 H 1 -0.1014 0.858 0.5036 0.901 0.2938 -0.3191 0.4217 -0.4214 0.8028 -0.0131 -0.0096 0.0227 -1.76 -1.282 3.042 -0.628 -0.458 1.086 -0.587 -0.428 1.015 16 C 13 -0.2234 0.8045 -0.5504 -0.1829 0.5201 0.8343 0.9574 0.287 0.0309 -0.0011 -6.0E-4 0.0018 -0.603 -0.337 0.94 -0.215 -0.12 0.335 -0.201 -0.112 0.313 17 H 1 0.166 -0.1377 0.9765 0.057 0.9899 0.1299 0.9845 -0.0341 -0.1722 -0.0011 -4.0E-4 0.0014 -0.574 -0.197 0.771 -0.205 -0.07 0.275 -0.191 -0.066 0.257 18 H 1 -0.12 0.8477 0.5168 0.2834 -0.4696 0.8361 0.9515 0.2468 -0.1839 -0.0021 -5.0E-4 0.0027 -1.142 -0.278 1.42 -0.408 -0.099 0.507 -0.381 -0.093 0.474 19 H 1 0.1206 -0.1654 0.9788 -0.4082 0.8906 0.2008 0.9049 0.4237 -0.0399 -0.134 -0.1272 0.2612 -5.494 -5.215 10.709 -1.96 -1.861 3.821 -1.833 -1.739 3.572 20 S 33 0.1992 0.8156 -0.5432 0.9313 0.015 0.364 -0.305 0.5784 0.7566 -0.0513 -0.0308 0.0821 -25.764 -15.469 41.233 -9.193 -5.52 14.713 -8.594 -5.16 13.754 21 F 19 0.483 0.7734 0.4106 -0.602 -0.0472 0.7971 0.6359 -0.6321 0.4427 -0.0512 -0.0475 0.0987 -25.718 -23.84 49.558 -9.177 -8.507 17.683 -8.579 -7.952 16.531 22 F 19 0.6333 0.7434 0.2152 -0.5905 0.6439 -0.4865 -0.5002 0.181 0.8468 -0.0605 -0.0554 0.1159 -30.389 -27.836 58.224 -10.843 -9.932 20.776 -10.137 -9.285 19.422 23 F 19 0.3162 0.425 0.8482 0.6064 0.5971 -0.5252 0.7296 -0.6804 0.0689 -0.0668 -0.0394 0.1061 -33.527 -19.779 53.305 -11.963 -7.058 19.021 -11.183 -6.597 17.781 24 F 19 PT46664.200S Mon Aug 7 06:34:05 2023 -89.39493 -89.24562 -24.85885 -24.85688 -24.85641 -24.85546 -24.85482 -19.26060 -19.25901 -10.37797 -10.37338 -10.34786 -10.33695 -10.33623 -10.33022 -10.32755 -10.32735 -8.39649 -8.26677 -6.35245 -6.35241 -6.34765 -6.22052 -6.21968 -6.21897 -1.44537 -1.33868 -1.33820 -1.31094 -1.29091 -1.22102 -1.10813 -0.98544 -0.96159 -0.90391 -0.88035 -0.86805 -0.81499 -0.75161 -0.72928 -0.72892 -0.72382 -0.70361 -0.67809 -0.65449 -0.62662 -0.62459 -0.61800 -0.60092 -0.58971 -0.58167 -0.57986 -0.56895 -0.55702 -0.54984 -0.54580 -0.54125 -0.54098 -0.53879 -0.53489 -0.52289 -0.51030 -0.50323 -0.50070 -0.49261 -0.49006 -0.47293 -0.45417 -0.43627 -0.42416 -0.40640 -0.39477 -0.37852 -0.36001 -0.34357 0.00972 0.03225 0.03424 0.12113 0.13551 0.14888 0.15174 0.16138 0.16817 0.17222 0.17685 0.18466 0.19461 0.20061 0.21107 0.22726 0.22882 0.23739 0.24695 0.30135 0.33258 0.34858 0.35700 0.37230 0.38830 0.43912 0.46663 0.47363 0.47752 0.48272 0.49760 0.51273 0.51746 0.52412 0.53343 0.54265 0.54875 0.55903 0.56921 0.57499 0.58958 0.60497 0.60830 0.63619 0.64931 0.65648 0.66727 0.68445 0.69634 0.70376 0.70625 0.72177 0.72811 0.73506 0.74555 0.75017 0.75897 0.77147 0.77681 0.79456 0.79857 0.80226 0.81896 0.82899 0.84702 0.86707 0.88179 0.90996 0.92308 0.93492 0.94152 0.95023 0.98307 0.99622 1.02124 1.03194 1.04797 1.08319 1.10596 1.11518 1.14173 1.15770 1.16850 1.19993 1.20640 1.21762 1.22089 1.22591 1.23280 1.23832 1.24457 1.24757 1.25775 1.28440 1.28678 1.29101 1.30166 1.31091 1.32447 1.34377 1.35726 1.36072 1.37407 1.37919 1.41754 1.47888 1.48967 1.50854 1.51765 1.54942 1.56147 1.58164 1.60557 1.61691 1.65762 1.68279 1.71311 1.74564 1.75956 1.76470 1.76951 1.80019 1.81126 1.81563 1.82361 1.82945 1.86030 1.86750 1.88487 1.89760 1.90850 1.92480 1.93831 1.95121 1.97890 2.00839 2.01585 2.04176 2.05078 2.05436 2.06925 2.11228 2.12413 2.16813 2.18508 2.20457 2.21643 2.22132 2.28003 2.28967 2.33351 2.35610 2.36632 2.37979 2.41310 2.42256 2.44279 2.47641 2.49693 2.59091 2.61730 2.65418 2.67920 2.70136 2.70395 2.73096 2.73698 2.74925 2.76809 2.79682 2.79724 2.84843 2.86756 2.88412 2.92459 2.93116 2.94731 2.98852 3.02778 3.04930 3.06119 3.07438 3.07785 3.08634 3.09084 3.10561 3.10777 3.11159 3.11584 3.12160 3.13533 3.13674 3.13960 3.14737 3.18180 3.19023 3.24079 3.24558 3.27632 3.29719 3.30088 3.32146 3.36178 3.39187 3.47987 3.51909 3.58230 3.59238 3.67775 3.74741 3.86135 -89.39418 -89.24584 -24.85893 -24.85633 -24.85599 -24.85504 -24.85432 -19.26043 -19.25796 -10.37449 -10.36656 -10.34786 -10.33667 -10.33599 -10.32997 -10.32770 -10.32748 -8.39562 -8.26699 -6.35190 -6.35187 -6.34619 -6.22071 -6.22009 -6.21926 -1.44436 -1.33745 -1.33701 -1.31064 -1.28970 -1.21941 -1.10653 -0.98484 -0.95064 -0.89547 -0.87383 -0.86775 -0.80995 -0.74404 -0.72713 -0.72691 -0.72358 -0.69999 -0.67271 -0.64987 -0.62545 -0.62385 -0.61525 -0.59799 -0.58683 -0.57865 -0.57822 -0.56485 -0.55388 -0.54909 -0.54479 -0.54014 -0.53996 -0.53699 -0.53475 -0.52065 -0.50864 -0.50257 -0.49867 -0.48902 -0.48279 -0.47231 -0.45399 -0.43145 -0.42107 -0.40301 -0.38834 -0.36619 -0.35916 -0.07512 0.01320 0.03495 0.04334 0.12379 0.13688 0.15394 0.15755 0.16399 0.17170 0.17629 0.18049 0.18786 0.19727 0.20557 0.21756 0.22886 0.22977 0.23842 0.24857 0.30873 0.33304 0.34865 0.35819 0.37421 0.39262 0.44162 0.47048 0.47515 0.47828 0.48617 0.49869 0.51421 0.51968 0.52726 0.53556 0.54336 0.55015 0.56718 0.57168 0.58011 0.59747 0.60673 0.61168 0.63792 0.65184 0.66096 0.67246 0.68653 0.69860 0.70566 0.71156 0.72288 0.72912 0.73880 0.75052 0.75319 0.76292 0.77351 0.77751 0.79557 0.79887 0.80279 0.82105 0.82950 0.84801 0.86899 0.88302 0.91173 0.92392 0.93679 0.94282 0.95344 0.98413 0.99913 1.02233 1.03354 1.04942 1.08377 1.10740 1.11767 1.14265 1.15922 1.16977 1.20188 1.20870 1.21874 1.22147 1.22748 1.23429 1.23929 1.24663 1.24846 1.25929 1.28757 1.28969 1.29347 1.30199 1.31187 1.32553 1.34477 1.35808 1.36193 1.37468 1.37987 1.41789 1.48083 1.49410 1.51282 1.52431 1.55051 1.56656 1.58202 1.60888 1.61806 1.66390 1.68487 1.71459 1.74641 1.76190 1.76631 1.76985 1.80089 1.81319 1.81613 1.82844 1.83278 1.86184 1.87173 1.88748 1.90213 1.91544 1.92960 1.94166 1.95581 1.99086 2.01210 2.01690 2.04201 2.05115 2.05983 2.08551 2.11895 2.13107 2.16842 2.19864 2.20594 2.22510 2.23138 2.28669 2.30027 2.33501 2.35652 2.36685 2.38004 2.41342 2.42338 2.44876 2.48529 2.50706 2.59147 2.62825 2.65486 2.67995 2.70199 2.70514 2.73243 2.73860 2.75106 2.76962 2.79700 2.79737 2.85022 2.86968 2.88754 2.92500 2.93446 2.94762 2.98951 3.03013 3.05257 3.06548 3.07484 3.07827 3.08735 3.09112 3.10557 3.10805 3.11199 3.11621 3.12185 3.13587 3.13704 3.14010 3.14777 3.18221 3.19036 3.24197 3.24655 3.27650 3.29850 3.30224 3.32266 3.36213 3.39298 3.48090 3.52010 3.58284 3.59296 3.67791 3.74849 3.86283 2-A. 2.36345213e+00 1.69334632e+00 -1.65374782e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0073 4.3041 -4.2034 8.5018 -96.7310 -109.1221 -113.1988 3.3660 -6.1174 3.8789 9.6196 -2.7714 -6.8482 3.3660 -6.1174 3.8789 54.5217 17.9140 -11.2167 -22.4106 13.9383 -24.2067 -34.1054 -5.0049 -1.7703 13.9744 -5178.2553 -687.9470 -563.9713 104.8205 -162.1622 15.5579 21.8047 15.3001 -2.1263 -1001.0776 -1047.5837 -194.8104 44.7086 7.4236 -19.6752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1754.2014009 0.756497 0. 0.750035 6.487E-9 5.537E-6 -7.8260777,8.3679506,-0.5418729,2.8913637,-1.2925623,0.3347708 C01 [X(C8H8F5O2S2)] -0.997635 3.1591841 0.460966 0.000000715 -0.000000457 -0.000003819 0.000003531 -0.000005281 -0.000005711 0.000002770 -0.000004058 -0.000001215 -0.000000400 0.000000436 -0.000002116 -0.000000736 0.000003578 -0.000000499 -0.000000083 0.000002330 -0.000003412 0.000002857 -0.000003562 -0.000004043 -0.000000189 0.000005929 -0.000003728 -0.000000661 0.000000845 0.000002942 -0.000000407 -0.000003620 0.000004726 -0.000002900 0.000004439 0.000005325 -0.000001678 -0.000003999 0.000009204 0.000000638 -0.000006526 0.000002651 -0.000003856 0.000004396 0.000009840 -0.000003129 0.000008017 0.000003723 -0.000003261 -0.000000083 0.000011569 -0.000001264 -0.000007194 0.000010766 -0.000005084 0.000007115 0.000011514 -0.000004173 -0.000000456 0.000015014 0.000002374 -0.000000690 -0.000008423 0.000001474 0.000003040 -0.000006793 0.000002454 -0.000001774 -0.000006821 0.000005544 -0.000005358 -0.000013300 0.000001998 0.000001556 -0.000012820 0.000003463 0.000001375 -0.000014574 287.2064159999999 AuxInfo=1/0/N:16,12,14,10,11,4,1,9,21,22,23,24,25,7,8,6,20/E:(2,3)(4,5)(9,10,11,12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1,15.1/rA:25CHHC3HSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s1;s20;s20;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 69 C1[X(C8H8F5O2S2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.2064159999999 AuxInfo=1/0/N:16,12,14,10,11,4,1,9,21,22,23,24,25,7,8,6,20/E:(2,3)(4,5)(9,10,11,12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1,15.1/rA:25CHHC3HSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s1;s20;s20;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 12 1 1 12 1 32 16 16 12 12 12 12 1 12 1 12 1 1 1 32 19 19 19 19 19 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 1 1 0 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 13.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "alkene_IM.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 1 1 1 1 4 4 6 6 6 9 9 10 10 11 11 12 12 14 14 16 20 20 20 20 20 2 3 4 20 5 6 7 8 9 10 11 12 13 14 15 16 17 16 18 19 21 22 23 24 25 1.0961 1.0965 1.4653 1.8601 1.0922 1.7643 1.4613 1.4589 1.7778 1.3957 1.3949 1.3923 1.0914 1.393 1.0912 1.3963 1.0914 1.3957 1.0914 1.0919 1.6163 1.6145 1.6111 1.6135 1.604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 8 6 6 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 1 21 21 21 22 22 23 23 24 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 3 4 20 4 20 20 5 6 6 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 21 22 23 24 22 24 25 23 25 24 25 25 111.0778 111.6683 104.6913 111.6848 103.6662 113.5967 123.1032 120.24 116.3363 107.0499 107.5541 103.061 120.7782 108.6457 108.3368 118.9758 119.0431 121.9811 118.681 120.1263 121.1891 118.6847 120.0123 121.2995 120.0474 119.7835 120.1679 120.0477 119.7504 120.2008 120.5552 119.7198 119.7242 91.4061 91.8178 92.592 92.1848 89.8969 90.3781 87.8923 89.5492 87.9971 89.8968 88.1083 88.0052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 1 21 22 1 21 22 20 20 20 20 20 20 25 23 24 25 23 24 21 1 1 21 1 1 -1 -1 -1 -2 -2 -2 179.2983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.998 184.0026 180.1847 179.5723 179.6264 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 2 2 3 3 20 20 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 5 5 5 4 4 7 7 8 8 6 6 11 11 6 6 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 5 6 5 6 5 6 21 22 23 24 21 22 23 24 21 22 23 24 7 8 9 7 8 9 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 -166.9219 19.8211 -41.8615 144.8815 74.9564 -98.3006 -172.4291 97.6295 7.9986 -81.9969 71.0597 -18.8817 -108.5126 161.4919 -50.3514 -140.2929 130.0763 40.0807 -7.8097 123.3681 -122.2939 178.4912 -50.3309 64.0071 87.5312 -92.4456 -25.7937 154.2296 -158.6987 21.3245 -179.3957 1.2921 0.5803 -178.7319 179.3786 -1.2975 -0.5975 178.7265 -0.1602 -179.7555 179.1444 -0.4509 0.1944 179.8069 -179.1205 0.492 -0.2271 -179.9027 179.3666 -0.3089 0.2097 179.8852 -179.401 0.2745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00056 0.00260 0.00276 0.00584 0.00751 0.01356 0.01804 0.01842 0.02085 0.02457 0.02660 0.02887 0.03050 0.03053 0.03611 0.03672 0.06410 0.09228 0.10399 0.10541 0.10761 0.10929 0.11236 0.11337 0.11543 0.11995 0.12242 0.12434 0.15254 0.15320 0.15738 0.15887 0.16624 0.17495 0.18359 0.19287 0.19446 0.19475 0.20144 0.20219 0.20922 0.21426 0.24551 0.25573 0.26900 0.28660 0.29244 0.32053 0.33150 0.33436 0.35544 0.35971 0.36553 0.36609 0.36759 0.36866 0.36899 0.37023 0.37391 0.40344 0.40447 0.41037 0.43222 0.43583 0.49172 0.49262 0.52935 0.65287 0.65791 Angle between quadratic step and forces= 71.51 degrees. 1 2 0.00058648 0.00000021 0.00000019 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.07140 2.07206 2.76895 3.51506 2.06398 3.33396 2.76151 2.75697 3.35963 2.63752 2.63591 2.63114 2.06236 2.63234 2.06209 2.63862 2.06252 2.63745 2.06252 2.06338 3.05429 3.05104 3.04456 3.04899 3.03115 1.93867 1.94898 1.82721 1.94927 1.80932 1.98264 2.14856 2.09858 2.03045 1.86837 1.87717 1.79875 2.10798 1.89623 1.89083 2.07652 2.07769 2.12897 2.07137 2.09660 2.11515 2.07144 2.09461 2.11708 2.09522 2.09062 2.09733 2.09523 2.09004 2.09790 2.10409 2.08951 2.08958 1.59534 1.60252 1.61604 1.60893 1.56900 1.57740 1.53401 1.56293 1.53584 1.56899 1.53778 1.53598 3.12935 3.21137 3.21145 3.14482 3.13413 3.13507 -2.91334 0.34594 -0.73062 2.52866 1.30824 -1.71567 -3.00945 1.70396 0.13960 -1.43112 1.24023 -0.32955 -1.89390 2.81857 -0.87880 -2.44857 2.27026 0.69954 -0.13631 2.15318 -2.13443 3.11526 -0.87844 1.11713 1.52771 -1.61348 -0.45018 2.69181 -2.76982 0.37218 -3.13105 0.02255 0.01013 -3.11946 3.13075 -0.02265 -0.01043 3.11937 -0.00280 -3.13732 3.12666 -0.00787 0.00339 3.13822 -3.12624 0.00859 -0.00396 -3.13989 3.13054 -0.00539 0.00366 3.13959 -3.13114 0.00479 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00006 0.00005 0.00006 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00005 0.00000 -0.00000 0.00006 0.00003 -0.00001 -0.00034 -0.00040 -0.00036 -0.00041 -0.00040 -0.00045 -0.00069 -0.00071 -0.00072 -0.00070 -0.00068 -0.00070 -0.00071 -0.00069 -0.00066 -0.00068 -0.00068 -0.00067 0.00017 0.00017 0.00018 0.00012 0.00012 0.00012 -0.00031 -0.00027 -0.00030 -0.00025 -0.00030 -0.00025 0.00005 0.00003 0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00006 0.00005 0.00006 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00005 0.00000 -0.00000 0.00006 0.00003 -0.00001 -0.00034 -0.00040 -0.00036 -0.00041 -0.00040 -0.00045 -0.00069 -0.00071 -0.00072 -0.00070 -0.00068 -0.00070 -0.00071 -0.00069 -0.00066 -0.00068 -0.00068 -0.00067 0.00017 0.00017 0.00018 0.00012 0.00012 0.00012 -0.00031 -0.00027 -0.00030 -0.00025 -0.00030 -0.00025 0.00005 0.00003 0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00001 2.07140 2.07206 2.76895 3.51505 2.06398 3.33396 2.76151 2.75697 3.35963 2.63752 2.63591 2.63114 2.06236 2.63234 2.06209 2.63862 2.06252 2.63745 2.06252 2.06338 3.05429 3.05104 3.04455 3.04899 3.03115 1.93866 1.94899 1.82725 1.94927 1.80928 1.98264 2.14856 2.09857 2.03046 1.86837 1.87720 1.79873 2.10797 1.89623 1.89084 2.07652 2.07769 2.12897 2.07137 2.09660 2.11514 2.07144 2.09460 2.11708 2.09522 2.09062 2.09732 2.09523 2.09004 2.09790 2.10409 2.08951 2.08958 1.59529 1.60246 1.61608 1.60899 1.56902 1.57738 1.53400 1.56294 1.53584 1.56897 1.53778 1.53598 3.12930 3.21138 3.21145 3.14487 3.13416 3.13506 -2.91368 0.34555 -0.73098 2.52825 1.30784 -1.71612 -3.01015 1.70325 0.13888 -1.43182 1.23955 -0.33025 -1.89461 2.81787 -0.87945 -2.44925 2.26957 0.69887 -0.13613 2.15335 -2.13425 3.11538 -0.87832 1.11726 1.52739 -1.61375 -0.45048 2.69156 -2.77011 0.37193 -3.13099 0.02258 0.01014 -3.11947 3.13071 -0.02268 -0.01042 3.11938 -0.00281 -3.13734 3.12667 -0.00787 0.00338 3.13822 -3.12627 0.00858 -0.00396 -3.13990 3.13055 -0.00539 0.00367 3.13961 -3.13114 0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002553 0.000586 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.294108e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 303 A 286 A 286 505 303 75 74 1719.1738135998 25 25 25 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 -0.0155322369 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0.000000 1.096140 0.000000 1.096488 1.807845 0.000000 1.465268 2.129463 2.129932 0.000000 2.255665 3.126369 2.563675 1.092211 0.000000 2.804186 2.837065 3.676083 1.764257 2.452602 0.000000 2.939192 2.419574 3.879594 2.599988 3.579381 1.461328 0.000000 3.759114 3.980359 4.674338 2.606473 2.895594 1.458928 2.538874 0.000000 3.921393 3.948434 4.463722 2.773260 3.081736 1.777839 2.637694 2.630813 0.000000 4.305116 4.081430 4.683436 3.521576 3.984634 2.740960 2.982783 3.878760 1.395714 0.000000 4.922806 5.153098 5.393256 3.572563 3.473757 2.741190 3.871013 2.958021 1.394864 2.440471 0.000000 5.536828 5.369515 5.759494 4.714114 4.981180 4.033265 4.357248 5.007170 2.398321 1.392340 2.803007 0.000000 3.974833 3.503711 4.362598 3.552096 4.250269 2.870716 2.596414 4.201608 2.160578 1.091353 3.423217 2.168752 0.000000 6.026882 6.218376 6.346708 4.752407 4.585720 4.033904 5.003883 4.338492 2.398179 2.802988 1.392973 2.424655 3.894120 0.000000 5.085144 5.454419 5.626702 3.639463 3.364763 2.869346 4.181813 2.553058 2.158481 3.422424 1.091211 3.893965 4.312611 2.170360 0.000000 6.283260 6.305696 6.501438 5.221134 5.228701 4.539188 5.196501 5.189026 2.761384 2.415607 2.415624 1.396296 3.412752 1.395678 3.413252 0.000000 6.123720 5.835640 6.254668 5.497684 5.839102 4.894832 4.982922 5.974893 3.391014 2.153962 3.894411 1.091441 2.499705 3.412959 4.985343 2.161617 0.000000 6.897204 7.179443 7.194238 5.555351 5.230414 4.895267 5.965963 4.957561 3.390521 3.894395 2.154175 3.413280 4.985503 1.091438 2.501525 2.161408 4.313250 0.000000 7.295082 7.316274 7.437263 6.261508 6.213127 5.631077 6.255980 6.248461 3.853277 3.402878 3.403024 2.157208 4.314371 2.156699 4.315325 1.091892 2.486109 2.486102 0.000000 1.860089 2.386553 2.371913 2.790874 3.287662 3.946990 4.007543 4.386242 5.428105 6.012659 6.296139 7.297433 5.680484 7.531606 6.198023 7.965872 7.931901 8.311441 9.005790 0.000000 2.493946 3.445877 2.699779 2.797610 2.706727 4.232733 4.804682 4.394123 5.514314 6.311214 6.065550 7.469946 6.239077 7.265263 5.791027 7.886804 8.219872 7.885959 8.887213 1.616259 0.000000 2.501439 2.995949 2.279503 3.739024 4.095565 5.171065 5.173472 5.815083 6.401488 6.767991 7.299480 7.947257 6.351294 8.401911 7.316608 8.686476 8.449691 9.198165 9.659012 1.614540 2.282464 0.000000 2.515286 2.285397 3.101515 3.677480 4.478039 4.380046 3.869949 4.997284 5.902974 6.245502 6.992595 7.585227 5.663393 8.207848 7.037823 8.463037 8.078482 9.096253 9.506514 1.611113 3.225386 2.271892 0.000000 2.508385 2.843568 3.427507 2.716674 3.264035 3.211809 3.347447 3.228132 4.923822 5.743494 5.692237 7.081333 5.531322 7.040586 5.435159 7.639695 7.835056 7.768758 8.721512 1.613455 2.291277 3.226009 2.278059 0.000000 3.464033 3.894830 3.869441 4.264632 4.607730 5.273303 5.300163 5.404108 6.867997 7.545057 7.644943 8.849070 7.216935 8.934268 7.398812 9.468807 9.508909 9.648812 10.519877 1.604014 2.234828 2.235749 2.235605 2.235157 0.000000 C8H8F5O2S2(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 0 287.2064159999999 AuxInfo=1/0/N:16,12,14,10,11,4,1,9,21,22,23,24,25,7,8,6,20/E:(2,3)(4,5)(9,10,11,12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1,15.1/rA:25CHHC3HSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s1;s20;s20;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0413155 0.1837707 0.1806857 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= 300 300 300 300 300 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -1754.20140093013 -1754.20140093 1 0.7565 1.745171770397e+03 -7.584895744675e+03 2.366364291985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40265115745 LenY= 40265023495 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7565 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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. 7549 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3427588376. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.04D-14 1.28D-09 XBig12= 1.40D+02 4.09D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.04D-14 1.28D-09 XBig12= 1.64D+01 5.76D-01. 75 vectors produced by pass 2 Test12= 4.04D-14 1.28D-09 XBig12= 4.43D-01 1.36D-01. 75 vectors produced by pass 3 Test12= 4.04D-14 1.28D-09 XBig12= 9.03D-03 1.23D-02. 75 vectors produced by pass 4 Test12= 4.04D-14 1.28D-09 XBig12= 1.55D-04 1.53D-03. 75 vectors produced by pass 5 Test12= 4.04D-14 1.28D-09 XBig12= 2.16D-06 2.10D-04. 75 vectors produced by pass 6 Test12= 4.04D-14 1.28D-09 XBig12= 2.50D-08 1.66D-05. 61 vectors produced by pass 7 Test12= 4.04D-14 1.28D-09 XBig12= 2.31D-10 1.76D-06. 18 vectors produced by pass 8 Test12= 4.04D-14 1.28D-09 XBig12= 2.04D-12 1.69D-07. 3 vectors produced by pass 9 Test12= 4.04D-14 1.28D-09 XBig12= 1.73D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.24D-15 Solved reduced A of dimension 607 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.291 6.793 138.278 -19.410 17.555 111.424 155.776 4.440 148.337 -17.763 19.923 121.742 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 C H H C H S O O C C C C H C H C H H H S F F F F F 13 1 1 13 1 33 17 17 13 13 13 13 1 13 1 13 1 1 1 33 19 19 19 19 19 -0.03888 0.00233 0.01085 0.19521 -0.01291 -0.03637 0.00195 0.01698 0.00215 0.00382 0.00376 -0.00334 -0.00031 -0.00260 -0.00025 0.00398 0.00015 0.00015 -0.00032 0.36839 0.00596 0.00780 0.01193 0.00905 -0.00033 -43.70456 10.39998 48.51249 219.44784 -57.69723 -12.49293 -1.17940 -10.29072 2.41754 4.29616 4.22752 -3.75460 -1.37123 -2.92254 -1.11714 4.47632 0.69130 0.67981 -1.43083 126.53363 25.08790 32.83822 50.18971 38.09652 -1.38644 -15.59487 3.71097 17.31046 78.30444 -20.58781 -4.45779 -0.42084 -3.67199 0.86264 1.53298 1.50848 -1.33973 -0.48929 -1.04284 -0.39862 1.59726 0.24667 0.24257 -0.51055 45.15034 8.95199 11.71749 17.90893 13.59379 -0.49472 -14.57827 3.46906 16.18203 73.19992 -19.24573 -4.16719 -0.39341 -3.43262 0.80641 1.43304 1.41015 -1.25240 -0.45739 -0.97486 -0.37264 1.49314 0.23059 0.22676 -0.47727 42.20707 8.36842 10.95365 16.74148 12.70763 -0.46247 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 -0.002222 -0.000686 0.002422 0.042593 -0.040498 -0.001407 -0.021442 0.008435 0.024486 -0.002753 -0.004340 0.005955 0.001158 0.004808 0.001823 -0.003862 0.001537 0.001369 0.002337 0.190743 -0.021111 0.010757 -0.014585 0.035346 -0.007024 -0.001227 0.001861 0.006384 0.433715 -0.015578 0.013766 0.056783 0.017600 -0.007733 -0.008033 -0.006849 0.001252 -0.001318 0.001272 0.000635 -0.006451 -0.000757 -0.000380 -0.001491 -0.057645 -0.006669 0.008694 -0.052618 0.023039 0.002824 0.003449 -0.001176 -0.008806 -0.476308 0.056076 -0.012359 -0.035341 -0.026035 -0.016753 0.010787 0.011189 -0.007207 0.000160 -0.006080 -0.002458 0.010313 -0.000780 -0.000989 -0.000846 -0.133099 0.027779 -0.019451 0.067204 -0.058385 0.004200 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 -0.034509 -0.007820 -0.011258 0.737626 0.021255 0.013145 0.035543 -0.107964 -0.005469 -0.004724 -0.005788 0.003965 0.001603 0.002870 -0.002524 -0.005418 0.000747 -0.000045 0.000912 0.149055 -0.023249 -0.060144 -0.017910 -0.075918 -0.005407 -0.001498 -0.008352 0.000572 -0.143630 -0.023892 -0.047649 -0.015709 0.080017 0.009372 0.015102 0.007359 -0.005276 0.002945 -0.005991 -0.000216 0.011092 0.000010 -0.000422 -0.000457 -0.014813 -0.023837 0.040406 -0.073275 -0.000030 0.000204 0.003680 0.008637 -0.002960 -0.195152 0.035617 0.029447 0.003818 -0.101186 0.006321 -0.012254 -0.011369 0.006584 0.002882 0.004919 0.001034 -0.012441 0.000242 0.000106 -0.000854 -0.005457 0.058488 -0.042090 0.025454 -0.016686 0.000378 0.7102 0.7029 -0.0383 0.1132 -0.0604 0.9917 -0.6948 0.7087 0.1225 -0.0363 0.0031 0.0332 -4.871 0.41 4.461 -1.738 0.146 1.592 -1.625 0.137 1.488 1 C 13 0.564 -0.2181 0.7964 0.6155 0.754 -0.2295 -0.5505 0.6196 0.5595 -0.0095 -0.0072 0.0166 -5.045 -3.816 8.86 -1.8 -1.361 3.162 -1.683 -1.273 2.955 2 H 1 0.2942 0.3653 0.8832 0.715 0.5291 -0.457 -0.6342 0.7659 -0.1055 -0.0098 -0.0063 0.0161 -5.25 -3.347 8.597 -1.873 -1.194 3.068 -1.751 -1.116 2.868 3 H 1 0.6931 -0.6101 -0.3841 0.397 -0.1218 0.9097 0.6018 0.7829 -0.1578 -0.5271 -0.5129 1.04 -70.733 -68.821 139.554 -25.239 -24.557 49.796 -23.594 -22.956 46.55 4 C 13 0.7718 -0.5531 0.3138 0.6221 0.7589 -0.1923 -0.1318 0.3437 0.9298 -0.0654 -0.0072 0.0726 -34.919 -3.832 38.751 -12.46 -1.367 13.827 -11.648 -1.278 12.926 5 H 1 0.5961 -0.36 0.7177 0.5378 0.8428 -0.024 -0.5962 0.4002 0.696 -0.0667 0.0213 0.0454 -2.735 0.874 1.861 -0.976 0.312 0.664 -0.912 0.292 0.621 6 S 33 0.6619 -0.2427 0.7092 -0.6557 0.2711 0.7047 0.3633 0.9315 -0.0203 -0.0513 -0.0193 0.0706 3.713 1.393 -5.106 1.325 0.497 -1.822 1.238 0.465 -1.703 7 O 17 0.1781 0.7034 0.6882 0.7927 0.3118 -0.5238 -0.583 0.6388 -0.502 -0.1087 -0.0869 0.1956 7.869 6.288 -14.157 2.808 2.244 -5.051 2.625 2.098 -4.722 8 O 17 -0.2248 -0.4524 0.863 0.0156 0.8839 0.4674 0.9743 -0.1186 0.1916 -0.0225 -0.0045 0.027 -3.02 -0.602 3.622 -1.078 -0.215 1.293 -1.007 -0.201 1.208 9 C 13 -0.4344 0.6918 0.5768 0.7586 0.6263 -0.1799 0.4857 -0.3594 0.7968 -0.0153 -0.0102 0.0255 -2.051 -1.373 3.424 -0.732 -0.49 1.222 -0.684 -0.458 1.142 10 C 13 0.3221 0.8909 0.3203 0.879 -0.1557 -0.4508 0.3517 -0.4267 0.8332 -0.013 -0.0071 0.0201 -1.748 -0.951 2.7 -0.624 -0.339 0.963 -0.583 -0.317 0.901 11 C 13 0.3257 -0.4683 0.8213 -0.2254 0.8052 0.5485 0.9182 0.3638 -0.1567 -0.0131 0.0046 0.0084 -1.751 0.621 1.131 -0.625 0.222 0.403 -0.584 0.207 0.377 12 C 13 0.176 0.7149 -0.6767 0.7478 -0.5441 -0.3804 0.6401 0.4391 0.6304 -0.0037 -0.0015 0.0052 -1.948 -0.804 2.752 -0.695 -0.287 0.982 -0.65 -0.268 0.918 13 H 1 0.3815 -0.4114 0.8278 0.0251 0.8998 0.4356 0.924 0.1454 -0.3536 -0.0113 0.0037 0.0076 -1.514 0.501 1.013 -0.54 0.179 0.362 -0.505 0.167 0.338 14 C 13 -0.1678 -0.389 0.9058 0.619 0.6736 0.4039 0.7672 -0.6285 -0.1278 -0.0029 -0.0011 0.0039 -1.527 -0.568 2.095 -0.545 -0.203 0.748 -0.509 -0.19 0.699 15 H 1 -0.1014 0.858 0.5036 0.901 0.2938 -0.3191 0.4217 -0.4214 0.8028 -0.0131 -0.0096 0.0227 -1.76 -1.282 3.042 -0.628 -0.458 1.086 -0.587 -0.428 1.015 16 C 13 -0.2234 0.8045 -0.5504 -0.1829 0.5201 0.8343 0.9574 0.287 0.0309 -0.0011 -6.0E-4 0.0018 -0.603 -0.337 0.94 -0.215 -0.12 0.335 -0.201 -0.112 0.313 17 H 1 0.166 -0.1377 0.9765 0.057 0.9899 0.1299 0.9845 -0.0341 -0.1722 -0.0011 -4.0E-4 0.0014 -0.574 -0.197 0.771 -0.205 -0.07 0.275 -0.191 -0.066 0.257 18 H 1 -0.12 0.8477 0.5168 0.2834 -0.4696 0.8361 0.9515 0.2468 -0.1839 -0.0021 -5.0E-4 0.0027 -1.142 -0.278 1.42 -0.408 -0.099 0.507 -0.381 -0.093 0.474 19 H 1 0.1206 -0.1654 0.9788 -0.4082 0.8906 0.2008 0.9049 0.4237 -0.0399 -0.134 -0.1272 0.2612 -5.494 -5.215 10.709 -1.96 -1.861 3.821 -1.833 -1.739 3.572 20 S 33 0.1992 0.8156 -0.5432 0.9313 0.015 0.364 -0.305 0.5784 0.7566 -0.0513 -0.0308 0.0821 -25.764 -15.469 41.233 -9.193 -5.52 14.713 -8.594 -5.16 13.754 21 F 19 0.483 0.7734 0.4106 -0.602 -0.0472 0.7971 0.6359 -0.6321 0.4427 -0.0512 -0.0475 0.0987 -25.718 -23.84 49.558 -9.177 -8.507 17.684 -8.579 -7.952 16.531 22 F 19 0.6333 0.7434 0.2152 -0.5905 0.6439 -0.4865 -0.5002 0.181 0.8468 -0.0605 -0.0554 0.1159 -30.389 -27.836 58.224 -10.843 -9.932 20.776 -10.137 -9.285 19.422 23 F 19 0.3162 0.425 0.8482 0.6064 0.5971 -0.5252 0.7296 -0.6804 0.0689 -0.0668 -0.0394 0.1061 -33.527 -19.779 53.305 -11.963 -7.058 19.021 -11.183 -6.598 17.781 24 F 19 (Enter /home/kwy/g16/l716.exe) PT5202.900S Mon Aug 7 06:35:49 2023 -89.39493 -89.24562 -24.85885 -24.85688 -24.85641 -24.85546 -24.85482 -19.26060 -19.25901 -10.37797 -10.37338 -10.34786 -10.33695 -10.33623 -10.33022 -10.32755 -10.32735 -8.39649 -8.26677 -6.35245 -6.35241 -6.34765 -6.22052 -6.21968 -6.21897 -1.44537 -1.33868 -1.33820 -1.31094 -1.29091 -1.22102 -1.10813 -0.98544 -0.96159 -0.90391 -0.88035 -0.86805 -0.81499 -0.75161 -0.72928 -0.72892 -0.72382 -0.70361 -0.67809 -0.65449 -0.62662 -0.62459 -0.61800 -0.60092 -0.58971 -0.58167 -0.57986 -0.56895 -0.55702 -0.54984 -0.54580 -0.54125 -0.54098 -0.53879 -0.53489 -0.52289 -0.51030 -0.50323 -0.50070 -0.49261 -0.49006 -0.47293 -0.45417 -0.43627 -0.42416 -0.40640 -0.39477 -0.37852 -0.36001 -0.34357 0.00972 0.03225 0.03424 0.12113 0.13551 0.14888 0.15174 0.16138 0.16817 0.17222 0.17685 0.18466 0.19461 0.20061 0.21107 0.22726 0.22882 0.23739 0.24695 0.30135 0.33258 0.34858 0.35700 0.37230 0.38830 0.43912 0.46663 0.47363 0.47752 0.48272 0.49760 0.51273 0.51746 0.52412 0.53343 0.54265 0.54875 0.55903 0.56921 0.57499 0.58958 0.60497 0.60830 0.63619 0.64931 0.65648 0.66727 0.68445 0.69634 0.70376 0.70625 0.72177 0.72811 0.73506 0.74555 0.75017 0.75897 0.77147 0.77681 0.79456 0.79857 0.80226 0.81896 0.82899 0.84702 0.86707 0.88179 0.90996 0.92308 0.93492 0.94152 0.95023 0.98307 0.99622 1.02124 1.03194 1.04797 1.08319 1.10596 1.11518 1.14173 1.15770 1.16850 1.19993 1.20640 1.21762 1.22089 1.22591 1.23280 1.23832 1.24457 1.24757 1.25775 1.28440 1.28678 1.29101 1.30166 1.31091 1.32447 1.34377 1.35726 1.36072 1.37407 1.37919 1.41754 1.47888 1.48967 1.50854 1.51765 1.54942 1.56147 1.58164 1.60557 1.61691 1.65762 1.68279 1.71311 1.74564 1.75956 1.76470 1.76951 1.80019 1.81126 1.81563 1.82361 1.82945 1.86030 1.86750 1.88487 1.89760 1.90850 1.92480 1.93831 1.95121 1.97890 2.00839 2.01585 2.04176 2.05078 2.05436 2.06925 2.11228 2.12413 2.16813 2.18508 2.20457 2.21643 2.22132 2.28003 2.28967 2.33351 2.35610 2.36632 2.37979 2.41310 2.42256 2.44279 2.47641 2.49693 2.59091 2.61730 2.65418 2.67920 2.70136 2.70395 2.73096 2.73698 2.74925 2.76809 2.79682 2.79724 2.84843 2.86756 2.88412 2.92459 2.93116 2.94731 2.98852 3.02778 3.04930 3.06119 3.07438 3.07785 3.08634 3.09084 3.10561 3.10777 3.11159 3.11584 3.12160 3.13533 3.13674 3.13960 3.14737 3.18180 3.19023 3.24079 3.24558 3.27632 3.29719 3.30088 3.32146 3.36178 3.39187 3.47987 3.51909 3.58230 3.59238 3.67775 3.74741 3.86135 -89.39418 -89.24584 -24.85893 -24.85633 -24.85599 -24.85504 -24.85432 -19.26043 -19.25796 -10.37449 -10.36656 -10.34786 -10.33667 -10.33599 -10.32997 -10.32770 -10.32748 -8.39562 -8.26699 -6.35190 -6.35187 -6.34619 -6.22071 -6.22009 -6.21926 -1.44436 -1.33745 -1.33701 -1.31064 -1.28970 -1.21941 -1.10653 -0.98484 -0.95064 -0.89547 -0.87383 -0.86775 -0.80995 -0.74404 -0.72713 -0.72691 -0.72357 -0.69999 -0.67271 -0.64987 -0.62545 -0.62385 -0.61525 -0.59799 -0.58683 -0.57865 -0.57822 -0.56485 -0.55388 -0.54909 -0.54479 -0.54014 -0.53996 -0.53699 -0.53475 -0.52065 -0.50864 -0.50257 -0.49867 -0.48902 -0.48279 -0.47231 -0.45399 -0.43145 -0.42107 -0.40301 -0.38834 -0.36619 -0.35916 -0.07512 0.01320 0.03495 0.04334 0.12379 0.13688 0.15394 0.15755 0.16399 0.17170 0.17629 0.18049 0.18786 0.19727 0.20557 0.21756 0.22886 0.22977 0.23842 0.24857 0.30873 0.33304 0.34865 0.35819 0.37421 0.39262 0.44162 0.47048 0.47515 0.47828 0.48617 0.49869 0.51421 0.51968 0.52726 0.53556 0.54336 0.55015 0.56718 0.57168 0.58011 0.59747 0.60673 0.61168 0.63792 0.65184 0.66096 0.67246 0.68653 0.69860 0.70566 0.71156 0.72288 0.72912 0.73880 0.75052 0.75319 0.76292 0.77351 0.77751 0.79557 0.79887 0.80279 0.82105 0.82950 0.84801 0.86899 0.88302 0.91173 0.92392 0.93679 0.94282 0.95344 0.98413 0.99913 1.02233 1.03354 1.04942 1.08377 1.10740 1.11767 1.14265 1.15922 1.16977 1.20188 1.20870 1.21874 1.22147 1.22748 1.23429 1.23929 1.24663 1.24846 1.25929 1.28757 1.28969 1.29347 1.30199 1.31187 1.32553 1.34477 1.35808 1.36193 1.37468 1.37987 1.41789 1.48083 1.49410 1.51282 1.52431 1.55051 1.56656 1.58202 1.60888 1.61806 1.66390 1.68487 1.71459 1.74641 1.76190 1.76631 1.76985 1.80089 1.81319 1.81613 1.82844 1.83278 1.86184 1.87173 1.88748 1.90213 1.91544 1.92960 1.94166 1.95581 1.99086 2.01210 2.01690 2.04201 2.05115 2.05983 2.08551 2.11895 2.13107 2.16842 2.19864 2.20594 2.22510 2.23138 2.28669 2.30027 2.33501 2.35652 2.36685 2.38004 2.41342 2.42338 2.44876 2.48529 2.50706 2.59147 2.62825 2.65486 2.67995 2.70199 2.70514 2.73243 2.73860 2.75106 2.76962 2.79700 2.79737 2.85022 2.86968 2.88754 2.92500 2.93446 2.94762 2.98951 3.03013 3.05257 3.06548 3.07484 3.07827 3.08735 3.09112 3.10557 3.10805 3.11199 3.11621 3.12185 3.13587 3.13704 3.14010 3.14777 3.18221 3.19036 3.24197 3.24655 3.27650 3.29850 3.30224 3.32266 3.36213 3.39298 3.48090 3.52010 3.58284 3.59296 3.67791 3.74849 3.86283 2-A. 2.36345203e+00 1.69334666e+00 -1.65374824e+00 1.93291428e+02 6.79260485e+00 1.38277651e+02 -1.94101202e+01 1.75549984e+01 1.11423986e+02 -0.0013 -0.0011 -0.0010 6.9457 12.0187 17.8256 22.5351 30.5523 33.0719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7338 30.2489 32.9742 42.4399 73.4067 171.9893 189.1132 199.3990 227.1888 285.8793 311.2829 323.8366 339.3345 359.0429 403.9264 418.4215 419.2665 444.9653 462.5153 494.6446 499.3544 534.8418 547.4575 552.4233 583.0722 608.0612 627.4305 629.7777 644.3456 667.8208 715.1811 717.4039 757.7760 788.6473 874.4955 887.7572 893.6344 915.5843 948.1241 969.5836 1017.8987 1024.7103 1052.4077 1055.6595 1107.7803 1114.5905 1118.8012 1176.5557 1177.5420 1194.2316 1197.1477 1253.5514 1324.9944 1331.3455 1360.9371 1377.7838 1443.2037 1489.3782 1520.5712 1675.4213 1675.8839 3125.4460 3214.5949 3217.9444 3224.2232 3230.1657 3237.3274 3240.9090 3241.4158 10.6764 6.4211 8.1172 4.7160 8.7739 6.8721 8.9990 7.2625 8.4057 3.2552 3.9623 5.3750 17.4936 5.9973 6.4025 6.2880 2.8822 5.0111 18.0677 6.7546 2.5554 5.0751 14.5802 8.2345 6.2848 9.1080 6.4133 18.7918 5.0424 15.6384 2.0964 4.2351 3.3426 2.0804 1.2462 4.4527 19.4850 20.8317 2.3180 1.3660 6.2093 1.3816 1.4567 2.0605 1.4274 3.2388 1.6075 2.9690 1.2190 1.3158 1.4557 1.2505 1.3946 1.6245 6.7034 6.2945 1.2656 2.4119 2.2877 6.5099 6.1128 1.0589 1.0878 1.1111 1.0908 1.0949 1.0983 1.0910 1.0988 0.0030 0.0035 0.0052 0.0050 0.0279 0.1198 0.1896 0.1701 0.2556 0.1567 0.2262 0.3321 1.1868 0.4555 0.6155 0.6486 0.2985 0.5846 2.2772 0.9737 0.3754 0.8554 2.5746 1.4806 1.2589 1.9841 1.4875 4.3913 1.2335 4.1092 0.6318 1.2842 1.1309 0.7624 0.5615 2.0676 9.1679 10.2890 1.2277 0.7566 3.7905 0.8547 0.9506 1.3529 1.0321 2.3706 1.1855 2.4215 0.9959 1.1056 1.2292 1.1577 1.4425 1.6965 7.3151 7.0401 1.5531 3.1522 3.1165 10.7664 10.1153 6.0945 6.6231 6.7791 6.6812 6.7309 6.7818 6.7515 6.8020 1.1362 0.1442 0.1145 2.0406 0.8137 2.8430 9.2037 0.8524 0.4123 1.1922 9.8895 0.8287 0.0518 17.9822 4.6411 2.0192 0.0147 37.0847 0.0091 23.7211 16.9605 92.8588 23.8243 21.8596 69.7433 124.4671 0.0503 0.3075 45.2631 0.9024 54.1372 0.2218 165.3033 35.8271 0.1585 288.7733 418.1413 457.4942 179.3564 1.9066 2.6903 0.1623 1.5837 2.9444 14.0568 54.8063 10.8455 217.3106 35.4848 18.9536 18.8692 11.9218 19.8617 18.8737 236.9689 5.1429 6.5933 27.2140 1.9435 0.3142 11.5045 3.1927 0.6013 12.9719 6.1399 1.4998 2.6219 11.0056 8.0763 0.01 0.02 0.07 0.02 -0.07 0.11 0.02 0.08 0.14 -0.00 0.03 -0.00 0.01 0.13 -0.04 0.00 -0.08 -0.07 0.01 -0.20 -0.00 0.01 -0.07 -0.21 -0.00 -0.02 -0.02 0.00 -0.07 0.13 -0.01 0.09 -0.14 -0.00 -0.02 0.16 0.01 -0.15 0.21 -0.02 0.14 -0.11 -0.02 0.12 -0.26 -0.01 0.08 0.04 0.00 -0.06 0.28 -0.03 0.22 -0.20 -0.02 0.12 0.07 0.00 0.03 0.03 0.12 -0.21 0.16 0.04 -0.10 -0.24 -0.13 0.27 -0.10 -0.04 0.15 0.30 0.00 0.02 0.03 0.04 -0.04 -0.17 0.11 0.06 -0.22 0.03 -0.12 -0.25 -0.01 -0.12 -0.12 -0.04 -0.19 -0.10 -0.02 -0.08 -0.09 -0.10 -0.10 -0.10 0.04 -0.08 -0.10 -0.02 -0.01 -0.01 -0.14 0.06 -0.07 0.10 -0.03 0.12 -0.14 0.11 -0.00 -0.23 0.07 -0.17 0.11 0.03 0.20 0.19 -0.08 0.17 -0.01 0.09 0.13 -0.23 0.17 -0.05 0.20 0.01 0.30 -0.01 0.13 0.19 0.02 0.02 0.02 -0.13 -0.03 0.02 0.01 0.03 0.04 0.18 0.08 0.02 0.03 0.02 0.00 -0.00 0.09 0.17 -0.06 0.11 -0.11 -0.05 0.17 -0.14 -0.17 0.06 -0.15 -0.00 0.18 -0.13 0.03 0.22 -0.13 -0.07 0.12 -0.11 -0.07 0.12 -0.11 -0.14 0.13 -0.13 -0.01 0.03 -0.03 0.08 -0.04 0.07 -0.04 0.00 -0.04 0.14 -0.14 0.17 0.10 -0.02 0.07 0.02 -0.09 0.06 -0.11 0.06 -0.11 0.11 -0.16 0.17 0.21 -0.19 0.25 -0.01 -0.11 0.06 0.16 -0.24 0.25 0.01 -0.03 0.02 -0.03 -0.05 0.02 -0.15 -0.11 0.04 0.06 -0.02 0.03 0.17 0.04 0.01 0.08 -0.15 0.14 0.04 -0.06 -0.16 0.06 0.07 -0.22 0.05 -0.17 -0.26 0.01 -0.15 -0.04 -0.01 -0.28 0.01 -0.00 -0.01 0.04 -0.05 0.08 -0.02 0.04 -0.02 0.16 -0.01 0.00 0.03 0.05 -0.07 0.18 -0.08 0.09 -0.13 0.04 -0.05 0.16 0.10 -0.15 0.30 -0.10 0.12 -0.16 -0.12 0.14 -0.24 -0.04 0.04 -0.02 0.09 -0.11 0.27 -0.16 0.19 -0.30 -0.05 0.06 -0.04 0.02 -0.01 -0.03 -0.10 -0.04 -0.03 0.03 0.02 0.00 0.13 0.02 -0.02 0.00 -0.02 -0.05 -0.01 0.05 0.07 0.08 0.12 -0.04 0.05 0.16 -0.05 0.05 0.08 -0.07 0.08 0.12 0.01 0.17 0.17 0.00 -0.10 -0.04 0.07 -0.14 -0.08 0.08 -0.18 -0.03 0.00 -0.08 -0.08 0.12 -0.12 -0.04 0.04 -0.11 -0.06 0.07 -0.19 0.04 -0.10 -0.11 -0.05 0.07 -0.18 0.01 -0.07 -0.09 -0.08 0.12 -0.22 0.07 -0.16 -0.22 0.07 -0.18 -0.20 0.04 -0.11 -0.28 0.13 -0.29 0.13 0.02 -0.01 0.17 0.04 -0.02 0.04 -0.03 -0.00 0.11 -0.00 -0.01 0.24 0.07 -0.02 0.19 -0.08 0.00 0.03 -0.02 0.08 0.13 -0.12 0.11 0.05 0.06 0.16 -0.10 -0.12 -0.04 -0.23 -0.17 -0.04 -0.05 -0.03 -0.07 0.04 0.17 -0.15 -0.02 -0.05 0.21 -0.12 -0.01 -0.21 -0.18 -0.02 -0.13 -0.05 0.02 -0.19 -0.12 -0.02 0.08 -0.26 -0.05 -0.18 0.01 0.03 0.02 -0.01 0.03 -0.27 -0.01 -0.02 0.19 -0.15 -0.04 0.18 0.10 0.05 0.07 0.07 -0.05 0.39 0.06 0.02 0.04 0.17 0.06 0.03 0.08 0.03 0.05 -0.05 -0.03 0.04 0.04 0.02 0.07 0.08 -0.03 -0.10 -0.03 0.07 -0.07 -0.07 0.21 -0.13 0.07 -0.04 -0.20 -0.11 -0.12 0.13 -0.18 -0.31 0.18 0.03 -0.06 0.09 0.08 -0.20 0.17 0.27 -0.07 0.03 -0.08 0.11 -0.10 -0.03 0.09 -0.10 -0.10 0.07 -0.08 0.03 -0.02 -0.01 -0.02 0.14 -0.14 -0.04 -0.04 0.01 -0.15 0.09 -0.09 0.05 -0.11 0.09 0.09 -0.05 0.02 -0.05 -0.10 0.06 0.12 -0.21 0.21 -0.03 0.08 -0.05 -0.05 0.13 -0.08 -0.23 -0.03 -0.02 -0.06 0.09 -0.06 0.17 0.16 -0.05 0.09 -0.16 0.06 -0.02 0.04 -0.02 -0.06 0.07 -0.03 0.00 0.02 -0.05 0.02 0.04 0.03 0.03 0.04 0.03 0.04 -0.05 0.01 0.26 0.09 0.00 -0.22 -0.04 0.11 0.10 -0.21 -0.02 -0.02 -0.19 0.04 0.22 -0.11 -0.03 -0.09 0.01 0.05 -0.09 -0.30 0.08 0.16 0.09 -0.02 0.35 -0.15 -0.07 -0.00 0.16 -0.02 -0.22 0.05 0.09 0.25 0.20 -0.05 -0.06 0.32 -0.06 -0.05 0.03 -0.03 -0.09 0.06 -0.05 -0.16 -0.03 -0.01 -0.06 0.06 -0.04 0.05 0.07 -0.04 0.00 -0.08 0.06 -0.01 0.04 0.01 -0.12 0.08 0.01 -0.02 0.01 -0.01 0.07 0.15 0.12 0.23 0.24 0.11 -0.00 0.03 0.07 0.29 -0.07 0.21 -0.19 0.05 -0.04 -0.10 0.05 -0.15 -0.14 0.06 -0.14 -0.11 0.06 -0.16 -0.08 0.01 0.02 -0.18 0.07 -0.20 -0.04 0.01 0.02 -0.13 0.09 -0.23 0.00 -0.06 0.17 -0.08 -0.01 0.07 0.00 -0.00 0.07 0.09 -0.15 0.37 0.03 -0.05 -0.04 -0.06 -0.14 -0.00 0.11 -0.03 -0.10 0.17 -0.02 -0.01 -0.03 -0.11 -0.10 -0.05 0.13 0.09 0.01 -0.02 0.22 -0.01 -0.41 0.39 0.07 0.28 0.52 0.03 0.09 -0.01 0.14 0.38 -0.10 0.00 -0.01 -0.02 -0.10 0.03 -0.07 0.10 -0.03 0.09 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.07 0.03 -0.03 -0.00 -0.05 -0.10 0.02 0.07 -0.03 0.04 -0.04 -0.11 0.01 0.00 0.14 -0.00 -0.06 0.09 0.06 -0.18 0.14 0.06 0.05 0.18 -0.13 -0.15 0.01 -0.50 -0.54 0.10 0.03 0.05 -0.05 0.20 0.09 -0.03 -0.01 0.05 -0.16 -0.03 0.03 0.05 -0.02 0.00 0.12 -0.07 -0.04 0.11 -0.05 -0.01 0.04 0.00 -0.03 0.16 -0.09 -0.05 0.06 -0.11 -0.04 0.17 -0.13 -0.01 -0.03 -0.01 -0.01 0.02 -0.10 -0.06 0.06 -0.17 0.02 -0.14 0.02 0.00 -0.00 0.01 0.04 -0.02 0.03 -0.02 -0.05 0.02 0.03 -0.01 0.03 -0.02 -0.04 0.04 -0.01 0.05 0.01 0.06 -0.10 -0.05 0.18 -0.14 -0.06 -0.04 -0.19 0.14 0.16 -0.03 0.42 0.48 -0.11 0.09 0.03 -0.03 0.12 0.07 -0.05 0.29 0.02 -0.01 -0.03 -0.06 -0.01 -0.12 -0.08 0.06 -0.06 -0.11 0.02 -0.16 -0.05 0.07 -0.18 -0.15 0.08 -0.10 -0.07 0.02 -0.08 -0.12 0.06 -0.19 -0.03 0.03 -0.15 -0.05 0.07 -0.05 -0.02 0.03 -0.21 0.02 0.00 -0.02 -0.00 -0.00 -0.03 -0.05 0.02 -0.03 0.03 0.05 -0.03 -0.04 0.01 -0.01 0.03 0.05 -0.04 0.02 -0.06 -0.00 -0.02 0.02 -0.05 -0.15 0.09 0.09 0.08 0.12 -0.02 -0.03 -0.00 -0.09 -0.09 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.05 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.02 -0.00 -0.00 0.02 0.01 0.02 0.01 -0.01 0.03 0.03 -0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.02 0.00 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.44 -0.21 0.04 0.40 0.25 -0.02 -0.39 -0.23 -0.02 0.45 0.20 0.01 0.01 -0.00 -0.00 -0.10 0.19 0.02 -0.12 0.34 -0.05 -0.08 0.06 -0.12 -0.18 0.03 0.11 -0.53 -0.31 0.18 -0.04 0.02 0.01 -0.08 0.00 0.01 0.13 0.01 0.01 0.00 -0.06 -0.06 0.01 -0.10 0.00 0.09 -0.06 -0.01 -0.00 -0.04 0.02 0.00 -0.14 0.04 0.08 0.00 -0.00 0.16 -0.09 0.00 0.01 0.05 -0.05 -0.05 -0.04 0.07 0.12 0.03 0.01 -0.03 0.13 -0.10 -0.01 0.05 0.01 0.12 -0.12 0.11 -0.05 -0.04 -0.14 0.03 -0.16 0.10 0.09 0.02 -0.15 -0.07 0.18 0.03 -0.02 0.00 -0.04 -0.05 0.30 -0.17 -0.10 -0.24 -0.27 -0.00 0.00 0.11 -0.18 -0.33 0.21 0.00 0.11 0.08 -0.18 0.04 0.07 0.09 0.12 -0.15 0.03 -0.14 -0.05 -0.06 -0.13 -0.08 0.07 -0.10 -0.11 -0.08 -0.04 -0.00 -0.15 -0.17 -0.11 0.07 0.01 -0.06 0.13 -0.10 -0.18 0.00 0.01 0.05 -0.18 -0.01 0.03 0.13 0.09 -0.08 0.01 0.06 0.14 0.02 -0.04 0.04 -0.03 0.13 -0.05 0.18 0.01 -0.02 -0.10 0.10 -0.05 -0.07 -0.12 -0.00 0.06 -0.11 0.10 -0.06 -0.04 0.16 -0.14 -0.39 0.31 0.08 0.23 0.41 -0.09 -0.01 0.08 -0.21 -0.14 0.11 -0.02 0.07 0.04 -0.09 0.01 0.06 0.06 0.08 -0.06 0.00 -0.06 -0.05 -0.04 -0.06 -0.07 0.07 -0.08 -0.01 -0.01 -0.05 0.05 -0.09 -0.07 -0.11 0.03 0.02 -0.05 0.14 -0.11 0.02 0.00 0.03 -0.00 -0.04 -0.07 0.13 0.05 0.08 -0.09 -0.01 0.07 0.01 0.01 -0.01 -0.09 -0.11 -0.14 -0.06 -0.07 0.06 0.14 0.25 0.03 -0.06 0.02 0.11 0.13 0.03 -0.03 -0.19 0.01 0.00 -0.02 0.01 0.04 -0.03 -0.01 -0.03 -0.04 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.08 0.10 -0.16 0.07 -0.08 0.17 0.08 -0.08 0.16 -0.17 0.22 -0.37 -0.09 0.09 -0.16 0.16 -0.19 0.39 -0.00 -0.00 -0.00 0.18 -0.19 0.35 -0.18 0.19 -0.36 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.03 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.02 0.13 -0.06 0.03 0.14 -0.16 0.08 0.18 0.03 0.10 0.13 -0.07 0.01 -0.04 -0.31 0.07 0.10 -0.01 0.07 -0.08 0.12 -0.04 -0.05 0.01 -0.15 0.12 -0.11 0.20 -0.05 0.03 -0.06 -0.04 0.01 -0.07 -0.07 0.05 -0.08 -0.14 0.10 -0.22 -0.06 0.03 -0.10 -0.12 0.09 -0.23 0.04 -0.09 0.17 -0.14 0.14 -0.24 -0.12 0.13 -0.26 0.12 -0.18 0.34 -0.01 0.03 -0.01 0.02 -0.02 0.03 -0.13 -0.04 -0.03 -0.03 -0.07 0.04 0.04 0.06 -0.02 -0.05 0.07 -0.01 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 -0.01 0.14 0.15 -0.04 -0.01 0.01 -0.00 0.00 -0.02 0.01 0.01 0.01 0.01 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.00 0.01 0.02 -0.02 0.02 -0.01 0.01 -0.02 0.01 -0.02 0.04 0.02 -0.01 0.03 -0.02 0.02 -0.03 -0.00 -0.01 0.00 -0.19 0.39 -0.22 0.09 -0.20 -0.43 0.20 -0.39 0.21 -0.07 0.19 0.44 -0.02 0.02 0.01 0.08 -0.22 -0.05 0.23 -0.49 0.05 0.11 0.02 0.19 0.09 -0.14 -0.20 0.29 -0.14 -0.17 0.05 0.17 -0.02 -0.06 -0.22 0.15 -0.06 0.18 0.10 -0.00 0.02 -0.15 -0.03 -0.05 -0.01 0.02 -0.08 -0.05 -0.04 -0.03 0.06 -0.05 -0.15 0.07 0.03 -0.04 0.02 0.06 -0.12 0.03 -0.08 0.03 -0.03 -0.01 -0.07 0.16 0.13 -0.03 0.11 -0.11 0.08 -0.06 -0.01 0.01 0.01 0.09 0.03 0.01 -0.08 -0.04 0.01 -0.09 -0.03 0.01 0.08 0.04 -0.02 -0.06 0.11 0.04 -0.08 -0.13 -0.02 -0.08 -0.11 -0.03 0.02 -0.14 -0.04 -0.05 -0.13 0.07 0.68 0.60 -0.09 -0.06 -0.02 0.06 0.01 0.12 0.01 0.02 -0.02 -0.13 -0.05 0.01 -0.04 0.01 -0.02 -0.01 0.01 0.01 0.01 0.02 -0.02 0.01 0.04 -0.02 0.01 0.02 0.01 0.02 0.06 -0.01 0.02 0.03 0.03 -0.03 0.01 -0.04 0.06 0.03 -0.02 0.05 0.02 0.04 -0.05 -0.01 0.00 -0.01 0.07 0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.05 0.03 -0.01 -0.01 0.05 0.04 0.29 0.09 0.03 0.26 0.03 0.06 0.28 0.09 0.03 0.17 -0.01 0.06 0.01 -0.29 0.13 0.00 -0.04 0.08 -0.07 0.11 -0.01 -0.03 -0.03 -0.11 -0.11 0.11 -0.22 -0.01 0.00 -0.02 -0.01 0.01 -0.02 0.04 -0.05 0.08 0.09 -0.09 0.16 0.05 -0.04 0.09 0.09 -0.08 0.16 -0.04 0.07 -0.12 0.14 -0.17 0.31 0.15 -0.16 0.31 -0.07 0.10 -0.19 0.03 0.04 0.01 -0.09 -0.04 0.04 -0.08 -0.03 -0.02 -0.04 -0.02 0.04 -0.06 -0.03 -0.02 0.02 -0.03 -0.05 0.08 0.04 -0.02 0.05 -0.24 0.11 0.27 0.26 0.16 -0.02 -0.06 -0.05 0.14 0.07 -0.08 -0.00 0.03 0.00 0.01 -0.02 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.02 0.02 -0.03 -0.00 0.02 -0.03 0.01 -0.00 0.02 -0.05 0.13 -0.16 0.18 -0.19 -0.02 0.03 0.34 -0.04 0.01 -0.28 0.00 -0.36 0.17 -0.03 0.16 -0.28 0.37 0.00 -0.05 -0.02 0.16 -0.06 -0.04 0.05 -0.04 -0.01 -0.08 -0.14 -0.06 0.51 0.49 -0.20 -0.01 0.05 -0.01 0.02 -0.05 0.04 0.00 0.06 0.01 0.03 -0.04 0.05 0.00 -0.02 0.00 0.01 -0.02 -0.00 -0.02 0.01 -0.02 -0.03 0.00 -0.05 -0.01 0.01 -0.03 -0.01 0.00 -0.05 0.01 -0.01 0.04 -0.06 0.05 -0.08 -0.03 0.06 -0.09 0.01 -0.02 0.05 -0.05 0.11 0.11 -0.13 -0.01 0.24 0.04 0.02 -0.19 0.11 0.09 0.21 -0.04 -0.01 -0.18 0.10 -0.22 -0.23 -0.15 -0.07 0.06 -0.31 0.32 -0.10 -0.03 -0.36 -0.26 -0.01 -0.04 0.29 0.08 0.25 0.20 0.22 -0.01 -0.04 -0.16 -0.04 -0.14 -0.17 -0.00 0.04 0.09 0.10 -0.12 -0.02 0.11 0.04 -0.01 -0.04 -0.05 -0.01 0.04 0.07 -0.06 -0.01 0.12 -0.00 -0.09 0.00 -0.08 -0.06 0.11 -0.15 -0.03 -0.01 0.16 -0.04 0.12 0.12 -0.09 0.12 -0.15 -0.03 -0.01 -0.03 -0.00 -0.01 0.03 -0.01 -0.01 0.03 0.04 -0.02 0.06 0.01 0.02 0.02 0.06 -0.03 -0.01 -0.04 0.01 0.02 0.10 0.01 -0.06 0.16 -0.00 0.01 -0.00 -0.10 -0.19 -0.14 0.09 0.31 0.60 -0.11 0.03 0.03 -0.04 -0.01 -0.06 -0.02 -0.03 0.04 0.04 0.05 -0.01 0.03 0.01 0.01 0.03 0.01 -0.03 0.00 -0.01 0.03 -0.01 -0.04 0.02 -0.02 -0.01 -0.01 -0.03 -0.03 -0.00 -0.03 -0.02 -0.02 0.04 -0.02 0.06 -0.09 -0.02 0.05 -0.10 -0.02 -0.02 0.04 0.17 0.05 -0.01 -0.15 -0.11 -0.11 -0.17 -0.05 0.01 -0.17 -0.04 0.04 -0.11 -0.16 0.07 0.37 0.22 -0.01 -0.00 0.01 0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.12 -0.07 0.24 -0.11 -0.17 -0.19 -0.25 -0.04 0.20 0.28 0.05 0.12 -0.23 -0.17 -0.26 0.13 0.19 -0.05 -0.28 -0.13 -0.02 0.13 0.08 0.07 0.31 0.14 -0.14 0.25 0.20 0.03 -0.23 -0.14 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.04 -0.05 0.01 0.05 0.05 0.02 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.01 0.01 0.04 -0.20 -0.43 0.24 -0.40 0.21 -0.11 0.19 0.45 -0.17 0.41 -0.23 -0.00 -0.00 -0.01 0.25 0.24 0.04 0.26 0.26 0.03 0.35 0.14 -0.09 -0.16 -0.19 0.11 0.36 0.50 -0.06 -0.01 0.05 -0.06 0.00 -0.04 -0.01 -0.01 0.05 0.03 0.03 -0.01 0.03 0.01 -0.00 0.02 0.02 -0.02 0.01 -0.01 0.02 -0.01 -0.03 0.01 -0.02 -0.00 -0.00 -0.03 -0.02 0.01 -0.03 -0.00 -0.02 0.03 -0.04 0.05 -0.10 -0.03 0.05 -0.10 -0.01 -0.01 0.02 0.02 -0.02 -0.01 -0.01 0.03 0.03 0.07 -0.11 0.09 0.02 -0.03 -0.14 -0.01 0.05 -0.00 -0.19 -0.06 0.02 -0.26 -0.20 -0.00 -0.15 -0.04 -0.09 -0.08 -0.14 0.02 0.10 0.10 0.00 -0.14 -0.26 0.10 -0.01 -0.02 0.00 0.01 0.02 -0.01 0.01 -0.03 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 0.02 0.01 0.01 0.01 0.01 0.01 -0.02 0.01 -0.03 0.04 -0.01 -0.02 0.05 0.01 0.00 -0.01 0.17 0.09 -0.01 -0.13 0.14 0.39 0.08 -0.33 0.16 -0.01 -0.19 -0.34 -0.24 0.29 -0.17 0.14 0.06 -0.01 0.02 -0.02 0.02 -0.02 0.07 -0.02 0.04 -0.10 -0.06 0.03 -0.01 0.06 0.01 -0.01 0.06 0.01 0.02 -0.03 0.01 -0.02 -0.02 0.00 0.02 0.02 -0.01 -0.07 0.11 -0.04 -0.01 -0.08 -0.05 0.07 -0.04 0.04 -0.11 0.09 -0.16 0.22 -0.43 0.03 -0.02 0.14 -0.16 0.24 -0.41 0.03 0.05 -0.08 -0.12 0.01 -0.08 -0.12 0.04 -0.06 -0.17 0.26 -0.48 -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 0.05 -0.09 0.06 -0.06 0.19 -0.05 0.12 -0.31 -0.18 0.11 -0.00 0.17 0.03 -0.08 0.19 0.01 0.04 -0.08 0.01 -0.06 -0.07 0.00 0.06 0.04 -0.18 -0.01 -0.02 0.00 -0.16 0.01 -0.03 0.07 0.15 -0.06 -0.09 -0.15 0.20 -0.17 0.20 -0.10 0.16 0.00 0.18 -0.05 0.27 0.19 0.02 0.01 -0.20 -0.10 0.03 -0.23 -0.03 0.08 0.30 -0.11 0.25 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.02 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 0.00 0.00 -0.07 0.11 -0.06 0.01 -0.12 0.04 -0.14 0.29 0.14 -0.14 -0.02 -0.13 -0.06 0.20 -0.21 0.15 -0.02 0.06 -0.03 0.01 0.01 -0.04 0.00 -0.02 -0.03 -0.06 0.08 -0.05 -0.04 -0.09 -0.07 0.08 -0.01 -0.02 -0.10 -0.03 0.10 -0.10 0.10 -0.04 0.07 0.07 0.09 -0.02 0.13 0.06 0.07 -0.10 0.03 -0.27 0.40 0.02 -0.21 0.43 0.21 -0.10 0.21 0.01 -0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.02 -0.01 0.00 0.03 -0.04 0.04 0.00 0.10 -0.02 0.07 -0.15 -0.09 0.04 -0.00 0.06 0.02 -0.04 0.07 -0.08 0.02 -0.04 0.03 -0.01 -0.01 0.03 0.01 0.02 0.08 -0.07 0.14 -0.02 0.06 -0.06 -0.02 0.02 -0.08 0.01 0.04 0.01 0.04 -0.05 0.11 0.02 -0.02 -0.03 0.04 -0.06 0.09 -0.07 0.04 -0.08 0.28 -0.22 0.45 0.27 -0.23 0.43 0.14 -0.20 0.37 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.04 0.06 -0.03 0.03 -0.06 0.03 -0.03 0.05 -0.19 0.24 -0.42 -0.03 0.03 -0.06 0.18 -0.21 0.43 -0.00 0.00 -0.00 -0.18 0.20 -0.37 0.19 -0.20 0.39 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.16 0.26 0.46 -0.10 -0.31 -0.47 -0.19 -0.03 0.01 -0.12 -0.24 0.24 -0.24 0.01 -0.00 0.03 -0.00 0.02 0.04 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 0.01 -0.02 0.02 0.00 -0.00 0.01 -0.02 0.01 -0.03 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.08 -0.02 0.20 -0.01 -0.07 -0.14 -0.07 0.09 -0.06 0.03 -0.05 -0.13 -0.03 0.10 -0.06 -0.04 -0.02 -0.01 -0.20 -0.14 -0.04 -0.39 -0.13 -0.02 -0.06 -0.02 0.04 0.03 0.02 0.06 -0.05 -0.05 0.07 -0.03 -0.00 -0.02 0.02 -0.02 -0.02 0.02 0.02 0.01 -0.00 -0.01 0.02 0.00 0.01 0.01 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.04 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.03 -0.01 0.00 -0.01 0.03 -0.00 0.02 0.03 -0.02 0.03 0.01 -0.03 0.04 0.53 0.22 -0.12 -0.04 -0.03 -0.02 -0.11 0.06 -0.04 -0.10 0.05 0.19 -0.01 -0.13 0.06 -0.49 -0.24 0.03 -0.08 -0.10 0.03 0.17 0.11 -0.10 0.28 -0.14 -0.08 0.03 0.06 -0.03 -0.10 0.08 -0.05 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.22 0.58 0.11 0.03 -0.16 -0.22 0.16 -0.27 0.12 0.07 -0.13 -0.21 0.12 -0.33 0.14 -0.02 -0.06 -0.01 -0.06 0.06 -0.16 -0.01 -0.49 0.08 0.00 0.50 0.29 0.04 -0.01 0.13 0.37 -0.31 0.29 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.02 0.04 -0.05 -0.00 0.00 -0.00 -0.02 0.03 -0.06 -0.00 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.01 0.02 0.03 -0.04 0.05 0.02 -0.01 0.13 0.01 -0.02 -0.06 -0.01 0.03 -0.03 0.01 -0.02 -0.06 -0.02 0.02 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.01 0.01 0.03 0.02 0.00 -0.00 0.01 0.03 -0.03 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 0.04 -0.04 0.04 -0.08 -0.04 0.04 -0.08 0.01 -0.00 0.02 0.20 -0.28 0.46 0.01 -0.01 0.01 0.19 -0.23 0.49 0.04 -0.04 0.07 -0.05 0.06 -0.10 -0.03 0.03 -0.08 -0.20 0.23 -0.44 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.00 -0.02 -0.03 -0.00 0.03 0.00 -0.11 -0.03 0.03 0.20 -0.25 -0.22 0.12 0.35 0.13 0.03 0.11 0.04 0.15 -0.30 -0.26 0.06 -0.08 -0.07 0.08 0.37 0.17 -0.31 -0.10 0.10 -0.03 0.10 0.11 -0.02 -0.13 -0.07 -0.34 -0.10 0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 0.07 -0.04 0.03 -0.07 -0.04 0.04 -0.08 -0.16 0.22 -0.37 0.04 -0.04 0.08 0.15 -0.20 0.40 0.01 0.00 0.00 0.19 -0.23 0.44 -0.19 0.22 -0.41 -0.01 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.03 0.02 -0.01 0.04 0.02 0.09 -0.05 -0.18 0.14 0.05 -0.09 0.03 -0.06 -0.05 0.24 0.01 0.06 -0.11 -0.28 0.28 -0.26 -0.25 0.06 -0.42 0.29 -0.24 0.47 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.05 -0.01 0.01 -0.04 -0.04 0.02 -0.04 -0.01 0.05 -0.01 0.17 0.04 -0.32 -0.17 -0.11 0.03 -0.11 -0.13 -0.37 0.12 0.04 0.16 0.02 0.00 -0.17 0.11 0.45 -0.08 -0.48 0.12 0.03 0.18 -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 0.01 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 0.01 0.00 0.01 -0.00 0.00 -0.03 -0.02 -0.09 0.00 0.05 0.08 0.06 -0.01 0.04 0.06 0.01 -0.43 -0.27 0.02 -0.06 0.02 0.04 0.47 -0.03 -0.20 0.01 -0.06 -0.04 0.27 0.01 -0.10 -0.26 -0.14 0.03 0.06 -0.44 -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 -0.03 0.02 0.03 0.08 0.09 -0.01 -0.08 -0.02 0.00 0.01 -0.02 -0.01 0.25 -0.19 0.09 -0.02 0.03 -0.05 -0.03 0.05 0.11 -0.01 -0.14 -0.00 0.30 0.09 -0.08 0.03 -0.07 -0.05 0.01 0.08 0.04 -0.06 -0.08 -0.02 -0.33 -0.39 -0.09 -0.08 0.04 0.06 -0.41 0.19 0.25 0.01 0.00 -0.00 -0.24 -0.07 0.11 -0.24 -0.12 0.08 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.08 -0.10 -0.11 -0.13 -0.32 0.01 0.57 -0.00 -0.10 -0.08 0.09 0.06 -0.56 0.40 -0.11 -0.00 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.01 0.00 0.05 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.05 -0.06 -0.01 -0.01 0.01 0.01 -0.06 0.03 0.05 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.20 0.03 0.02 -0.11 0.04 0.05 0.03 -0.03 -0.01 -0.12 0.07 -0.08 -0.05 -0.06 0.09 0.05 -0.08 -0.17 0.01 0.20 0.00 0.13 0.05 -0.04 -0.01 -0.03 -0.01 -0.01 0.00 0.01 0.01 -0.05 -0.04 -0.38 -0.37 -0.04 -0.04 0.02 0.03 -0.27 0.07 0.15 0.01 0.04 0.02 0.36 -0.13 -0.23 -0.12 -0.06 0.03 -0.04 0.38 0.22 -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 0.04 -0.01 -0.00 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.03 -0.02 0.02 0.01 0.02 -0.02 -0.01 0.02 0.04 -0.00 -0.05 -0.00 -0.03 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 0.00 -0.02 -0.02 -0.03 -0.01 -0.02 -0.04 -0.01 0.23 -0.07 -0.13 -0.01 0.05 0.03 0.34 -0.06 -0.20 -0.36 -0.36 -0.02 -0.08 0.59 0.36 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 -0.06 0.02 0.01 0.11 0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.02 -0.02 -0.01 0.02 0.04 -0.00 -0.05 -0.00 -0.07 -0.02 0.02 -0.04 -0.03 0.01 -0.04 0.00 0.02 0.05 0.01 -0.02 -0.32 -0.27 -0.02 0.05 0.03 -0.01 -0.36 0.07 0.19 0.00 0.00 -0.00 0.49 -0.08 -0.27 0.41 0.36 -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 0.07 -0.07 -0.03 0.75 -0.19 -0.08 -0.53 -0.11 0.04 -0.11 0.10 0.07 0.09 -0.03 0.16 0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.06 -0.05 -0.00 0.01 0.01 0.00 -0.08 0.02 0.05 0.00 0.00 0.00 0.08 -0.02 -0.05 0.05 0.05 0.00 -0.00 0.02 0.01 0.00 0.01 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.00 0.04 0.52 0.15 -0.11 0.75 0.03 -0.09 -0.03 0.05 -0.04 0.24 -0.18 0.09 0.00 -0.01 0.02 0.01 -0.01 -0.03 0.00 0.03 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 0.15 0.03 -0.04 -0.01 0.06 0.04 0.03 -0.02 0.02 -0.11 0.08 -0.04 0.00 -0.02 -0.02 -0.00 0.01 0.02 -0.00 0.02 0.00 -0.02 0.11 0.07 0.05 0.01 -0.01 -0.05 -0.02 0.01 0.03 -0.03 -0.03 -0.37 -0.37 -0.04 -0.02 -0.04 -0.01 0.43 -0.13 -0.25 0.00 -0.02 -0.01 -0.35 0.04 0.19 0.31 0.26 -0.02 -0.03 0.20 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.09 0.02 -0.03 0.53 0.15 -0.17 -0.07 0.27 0.22 0.13 -0.09 0.06 -0.48 0.36 -0.21 -0.01 -0.02 -0.03 -0.01 0.03 0.06 0.00 0.04 0.00 0.01 -0.04 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 0.12 0.12 0.01 0.01 0.01 0.00 -0.15 0.04 0.09 -0.00 0.01 0.01 0.11 -0.01 -0.06 -0.10 -0.08 0.00 0.01 -0.06 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.30 0.28 -0.21 -0.06 0.31 0.33 0.06 -0.04 0.03 -0.34 0.27 -0.14 -0.03 0.23 0.14 0.07 -0.13 -0.24 -0.02 -0.31 -0.03 -0.02 0.11 0.06 -0.08 -0.07 -0.00 0.09 -0.02 -0.05 0.08 -0.02 -0.05 -0.03 -0.03 0.01 -0.06 -0.07 -0.00 0.04 -0.01 -0.03 -0.01 0.08 0.05 -0.08 0.01 0.05 0.07 0.06 -0.01 0.02 -0.12 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.07 -0.14 0.09 0.02 -0.13 -0.14 -0.02 0.02 -0.01 0.11 -0.09 0.05 0.01 -0.08 -0.05 -0.02 0.05 0.08 -0.00 0.10 0.01 -0.03 0.21 0.13 -0.21 -0.18 -0.00 0.24 -0.04 -0.13 0.22 -0.05 -0.13 0.27 0.25 0.03 -0.18 -0.18 -0.00 -0.31 0.08 0.17 -0.03 0.24 0.14 -0.13 0.02 0.08 0.12 0.11 -0.01 0.04 -0.31 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.11 -0.02 -0.22 0.62 -0.30 0.02 0.41 0.51 -0.06 0.03 -0.00 0.11 -0.07 0.07 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 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 0.01 0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.15 -0.09 -0.09 0.03 0.06 0.08 0.08 0.01 0.13 0.06 -0.03 0.06 0.19 0.08 -0.14 -0.03 0.05 -0.11 0.15 0.12 0.02 -0.14 -0.08 -0.29 0.17 0.23 0.22 0.34 0.07 -0.08 0.57 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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.13 -0.04 0.04 0.07 0.13 0.03 0.10 -0.07 -0.08 0.10 -0.07 -0.08 -0.38 -0.27 0.02 0.07 0.12 0.03 -0.41 0.03 0.20 -0.09 -0.03 0.03 -0.42 0.02 0.21 -0.37 -0.28 0.03 -0.12 -0.04 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.07 -0.29 -0.19 0.03 0.18 0.08 -0.18 0.15 0.16 0.15 -0.16 -0.15 -0.23 -0.03 0.09 0.00 -0.18 -0.09 0.30 0.06 -0.11 -0.07 0.32 0.20 -0.26 -0.10 0.07 0.20 -0.03 -0.11 0.02 -0.39 -0.21 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.14 0.09 -0.01 -0.28 -0.19 0.03 -0.26 -0.04 0.10 0.28 0.04 -0.11 0.23 0.29 0.06 0.28 0.20 -0.03 0.20 -0.16 -0.17 -0.14 -0.10 0.01 -0.22 0.17 0.20 -0.24 -0.29 -0.04 -0.18 0.01 0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.01 0.08 0.26 0.59 -0.10 0.54 -0.53 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 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 0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 0.03 0.01 -0.10 0.11 0.11 0.02 -0.02 -0.02 -0.05 -0.12 -0.04 -0.06 -0.02 0.02 -0.17 -0.40 -0.14 -0.26 0.28 0.27 0.65 0.21 -0.20 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.09 0.10 0.30 0.68 0.08 -0.45 0.44 -0.00 0.00 0.01 0.02 -0.05 -0.14 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.02 0.02 0.02 0.01 0.02 0.01 -0.02 -0.05 -0.02 0.25 -0.26 -0.27 0.03 -0.03 -0.03 -0.09 -0.22 -0.07 -0.01 0.00 0.00 0.22 0.53 0.18 -0.34 0.36 0.34 0.07 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.03 0.03 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.31 -0.32 -0.33 -0.02 0.03 0.02 0.13 0.32 0.10 -0.05 -0.02 0.01 0.04 0.10 0.04 0.25 -0.27 -0.26 0.53 0.17 -0.16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.03 -0.01 -0.03 -0.01 -0.02 -0.05 -0.02 -0.36 0.37 0.38 0.00 0.00 -0.00 0.14 0.35 0.11 -0.02 -0.00 0.01 0.21 0.52 0.18 -0.01 0.01 0.01 0.25 0.08 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.05 0.10 0.01 -0.07 0.07 0.01 -0.03 -0.08 -0.14 0.34 0.90 0.00 -0.00 0.00 0.00 0.00 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 -0.02 -0.02 0.00 -0.00 -0.00 0.05 0.12 0.04 0.00 0.00 -0.00 -0.02 -0.04 -0.01 -0.05 0.05 0.05 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.03 -0.06 -0.16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.06 -0.02 0.01 0.02 0.01 0.10 -0.10 -0.10 0.03 -0.02 -0.02 0.28 0.69 0.22 0.02 0.01 -0.01 -0.08 -0.21 -0.07 -0.25 0.27 0.26 -0.22 -0.07 0.07 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 1 6 1 16 8 8 6 6 6 6 1 6 1 6 1 1 1 16 9 9 9 9 9 298.150 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 6 1 1 6 1 16 8 8 6 6 6 6 1 6 1 6 1 1 1 16 9 9 9 9 9 12.00000 1.00783 1.00783 12.00000 1.00783 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 31.97207 18.99840 18.99840 18.99840 18.99840 18.99840 294.98859 1733.13582 9820.61682 9988.28855 0.99997 0.00484 -0.00591 -0.00407 0.99229 0.12385 0.00647 -0.12382 0.99228 asymmetric 1 0.04998 0.00882 0.00867 1.04132 0.18377 0.18069 430875.8 31.27 43.52 47.44 61.06 105.62 247.45 272.09 286.89 326.87 411.32 447.87 465.93 488.23 516.58 581.16 602.02 603.23 640.21 665.46 711.68 718.46 769.52 787.67 794.81 838.91 874.86 902.73 906.11 927.07 960.85 1028.99 1032.18 1090.27 1134.69 1258.20 1277.28 1285.74 1317.32 1364.14 1395.01 1464.53 1474.33 1514.18 1518.86 1593.85 1603.65 1609.71 1692.80 1694.22 1718.23 1722.43 1803.58 1906.37 1915.51 1958.08 1982.32 2076.45 2142.88 2187.76 2410.56 2411.22 4496.82 4625.09 4629.90 4638.94 4647.49 4657.79 4662.95 4663.67 0.164112 0.179805 0.180749 0.117770 -1754.037289 -1754.021596 -1754.020651 -1754.083631 112.830 60.104 132.551 0.000 0.000 1.377 0.889 2.981 42.943 0.889 2.981 33.497 111.052 54.143 54.734 1 0.593 1.985 6.469 2 0.594 1.984 5.813 3 0.594 1.983 5.642 4 0.595 1.980 5.142 5 0.599 1.967 4.060 6 0.626 1.877 2.414 7 0.633 1.855 2.237 8 0.638 1.841 2.139 9 0.651 1.800 1.901 10 0.684 1.700 1.498 11 0.700 1.652 1.356 12 0.708 1.628 1.291 13 0.719 1.597 1.215 14 0.734 1.557 1.126 15 0.769 1.462 0.948 16 0.781 1.430 0.897 17 0.782 1.428 0.894 18 0.804 1.372 0.811 19 0.820 1.333 0.759 20 0.850 1.262 0.672 21 0.855 1.251 0.660 22 0.890 1.173 0.576 23 0.903 1.145 0.549 24 0.908 1.134 0.539 25 0.940 1.068 0.480 26 0.967 1.015 0.436 0.675185e-54 -54.170578 -124.732364 0.206822e+22 21.315597 49.080975 0.363207e-69 -69.439846 -159.891154 1 0.953030e+01 0.979107 2.254477 2 0.684458e+01 0.835347 1.923457 3 0.627781e+01 0.797808 1.837022 4 0.487426e+01 0.687909 1.583968 5 0.280826e+01 0.448437 1.032565 6 0.117097e+01 0.068546 0.157832 7 0.105865e+01 0.024752 0.056994 8 0.100021e+01 0.000091 0.000209 9 0.867996e+00 -0.061482 -0.141568 10 0.670424e+00 -0.173651 -0.399845 11 0.607009e+00 -0.216805 -0.499211 12 0.579148e+00 -0.237210 -0.546197 13 0.547433e+00 -0.261669 -0.602516 14 0.510822e+00 -0.291730 -0.671734 15 0.439987e+00 -0.356560 -0.821010 16 0.420152e+00 -0.376593 -0.867138 17 0.419035e+00 -0.377749 -0.869800 18 0.386964e+00 -0.412329 -0.949423 19 0.366979e+00 -0.435358 -1.002450 20 0.333840e+00 -0.476461 -1.097092 21 0.329319e+00 -0.482383 -1.110728 22 0.297670e+00 -0.526265 -1.211770 23 0.287356e+00 -0.541580 -1.247035 24 0.283419e+00 -0.547572 -1.260831 25 0.260538e+00 -0.584128 -1.345005 26 0.243528e+00 -0.613450 -1.412522 0.111257e+07 6.046328 13.922185 1 0.100434e+02 1.001881 2.306917 2 0.736282e+01 0.867044 1.996443 3 0.679769e+01 0.832362 1.916583 4 0.539984e+01 0.732381 1.686369 5 0.335243e+01 0.525359 1.209684 6 0.177325e+01 0.248770 0.572815 7 0.167079e+01 0.222921 0.513294 8 0.161822e+01 0.209038 0.481328 9 0.150171e+01 0.176585 0.406603 10 0.133634e+01 0.125918 0.289936 11 0.128642e+01 0.109384 0.251865 12 0.126512e+01 0.102133 0.235169 13 0.124141e+01 0.093914 0.216244 14 0.121480e+01 0.084505 0.194580 15 0.116602e+01 0.066708 0.153600 16 0.115309e+01 0.061864 0.142446 17 0.115237e+01 0.061593 0.141823 18 0.113225e+01 0.053943 0.124208 19 0.112022e+01 0.049304 0.113526 20 0.110121e+01 0.041869 0.096407 21 0.109871e+01 0.040882 0.094135 22 0.108190e+01 0.034187 0.078719 23 0.107669e+01 0.032091 0.073893 24 0.107474e+01 0.031303 0.072079 25 0.106381e+01 0.026864 0.061856 26 0.105615e+01 0.023727 0.054633 0.200000e+01 0.301030 0.693147 0.199141e+09 8.299162 19.109526 0.466742e+07 6.669077 15.356117 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0073 4.3041 -4.2034 8.5018 -96.7310 -109.1221 -113.1988 3.3660 -6.1174 3.8789 9.6196 -2.7714 -6.8482 3.3660 -6.1174 3.8789 54.5217 17.9140 -11.2167 -22.4106 13.9383 -24.2066 -34.1054 -5.0049 -1.7703 13.9744 -5178.2555 -687.9470 -563.9713 104.8204 -162.1622 15.5579 21.8047 15.3001 -2.1263 -1001.0776 -1047.5837 -194.8104 44.7086 7.4236 -19.6752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -1754.2014009 0.756497 0. 0.750035 2.287E-9 5.538E-6 0.1641119 0.1798053 -7.8260774,8.3679501,-0.5418727,2.8913637,-1.2925618,0.3347681 C01 [X(C8H8F5O2S2)] -0.9976355 3.1591843 0.460966 -0.1404482 0.0281108 -0.0090835 0.2076222 0.3905605 0.0690403 -0.1228075 0.0142378 -0.1202744 0.1613118 0.0443388 -0.0380296 -0.024407 0.0385112 -0.0207437 0.0045359 -0.0131682 0.1038041 0.0466453 -0.0279217 0.0083684 -0.0525633 -0.0037594 -0.0095984 0.0077673 0.0038004 0.1206262 -0.1765423 -0.0213982 -0.0017128 0.0265009 -0.3697955 -0.0925535 -0.0050312 -0.0700855 -0.1438977 0.0107229 -0.0480917 -0.0142951 -0.0543463 0.1235487 0.0255996 0.0252058 0.073374 0.1010275 2.0931877 0.2669132 -0.0394155 0.2130912 2.8549453 0.0979929 0.0451536 0.1136448 2.0000186 -0.7977053 -0.0494854 -0.1364337 0.0008465 -1.1103742 0.1863279 -0.1902882 0.3484215 -1.0276943 -0.9766412 0.0383842 0.2563235 -0.0008638 -0.9699116 -0.1624158 0.2916369 -0.2946819 -1.0003121 -0.3219447 -0.0699362 -0.0342816 -0.0831515 -0.6618624 -0.0613538 -0.0534325 -0.0724989 -0.1336705 -0.0818994 -0.0914076 -0.0046777 0.0269337 0.0031029 -0.1853508 0.0597539 0.2036842 -0.0567604 -0.0484829 0.0047915 -0.0020732 -0.0369023 0.020644 0.2027715 -0.0651147 -0.2118408 -0.0724497 -0.1190274 -0.016286 -0.0068107 -0.0596147 -0.1760998 0.2054273 -0.0159847 0.0925837 0.0435013 0.1241124 -0.0163063 0.0110169 -0.0115799 0.1012589 0.0678884 0.0243953 0.0428779 0.0816871 -0.0991063 0.0436764 -0.0444768 0.0328748 -0.1258292 -0.2402741 -0.0443518 -0.1335741 -0.0449098 0.1288083 -0.0030879 0.0120768 0.0186559 0.1297988 -0.055813 0.0011014 -0.0309807 0.0656379 -0.0776748 0.0137267 -0.0344398 0.0033804 0.1264645 0.007767 -0.0280372 0.0235992 0.0800361 0.1358817 0.009109 0.0278823 -0.0022763 0.0476084 -0.0537711 0.0264146 -0.0618193 -0.0252074 0.1300904 -0.0216139 0.0373918 -0.0308221 0.0186941 0.062113 0.0365938 0.0702597 0.0084953 0.1292095 -0.0183804 0.0043818 -0.0156434 -0.0598426 -0.0203925 0.0044895 -0.0213397 0.1011838 3.448584 0.2074209 0.0333411 0.2680542 3.6344742 -0.0667033 0.0925045 0.0206947 3.2901136 -0.5581453 -0.072471 -0.2157267 -0.0192836 -0.6194439 0.0832328 -0.3331916 -0.1217831 -1.008694 -1.2215671 -0.3844752 0.1642191 -0.2219868 -0.6921351 -0.0068146 0.1644626 0.0100851 -0.4773502 -0.4363334 0.1135603 -0.140367 -0.0764045 -0.9752112 0.2666416 -0.0437116 0.4128969 -0.8444793 -0.8818681 0.1698653 0.1999617 0.0163659 -0.72577 -0.104947 0.1672689 -0.1730144 -0.5129064 -0.4711676 -0.0990357 -0.0331395 -0.1244802 -0.9995764 -0.1940709 -0.0493329 -0.2253734 -0.5275254 108.9300181|26.1680943|190.080686|-11.1885723|2.4987077|143.9823608 0.000000719 -0.000000417 -0.000003833 0.000003530 -0.000005285 -0.000005707 0.000002770 -0.000004065 -0.000001212 -0.000000384 0.000000433 -0.000002125 -0.000000723 0.000003565 -0.000000464 -0.000000165 0.000002365 -0.000003414 0.000002872 -0.000003564 -0.000004054 -0.000000165 0.000005922 -0.000003728 -0.000000642 0.000000870 0.000002928 -0.000000400 -0.000003658 0.000004690 -0.000002909 0.000004408 0.000005351 -0.000001675 -0.000003999 0.000009207 0.000000636 -0.000006522 0.000002652 -0.000003857 0.000004380 0.000009834 -0.000003130 0.000008027 0.000003737 -0.000003258 -0.000000078 0.000011556 -0.000001267 -0.000007187 0.000010778 -0.000005084 0.000007116 0.000011518 -0.000004174 -0.000000448 0.000015016 0.000002374 -0.000000705 -0.000008395 0.000001474 0.000003039 -0.000006799 0.000002453 -0.000001774 -0.000006827 0.000005546 -0.000005358 -0.000013302 0.000001995 0.000001559 -0.000012825 0.000003462 0.000001376 -0.000014581 287.2064159999999 AuxInfo=1/0/N:16,12,14,10,11,4,1,9,21,22,23,24,25,7,8,6,20/E:(2,3)(4,5)(9,10,11,12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1,15.1/rA:25CHHC3HSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s1;s20;s20;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;