Gaussian 09 GINC-KIMIK2123 CBGUSER 000049014 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 652.8849100000004 0 1 AuxInfo=1/0/N:22,23,18,19,13,14,20,21,15,17,16,12,10,11,24,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1/rA:41IIIO1O1OO1NNC3C3C3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;;;s2s11s15;s3s10s15;s13;s14;s4s8s13;s5s9s14;s18;s19;s6s7s15;s13;s13;s14;s14;s18;s18;s19;s19;s8;s9;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10871.inp" -scrdir="/scratch/" chk=000049014.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049014 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 41 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 13 13 13 13 14 14 14 14 15 15 15 18 18 18 19 19 19 22 22 22 23 23 23 12 16 17 20 21 24 41 24 10 20 33 11 21 34 12 17 12 16 18 20 25 26 19 21 27 28 16 17 24 22 29 30 23 31 32 35 36 37 38 39 40 2.1311 2.1305 2.1305 1.2266 1.2264 1.3577 0.981 1.2299 1.4152 1.3922 1.0178 1.4024 1.4 1.0178 1.3885 1.3885 1.3949 1.3949 1.527 1.5239 1.0969 1.097 1.527 1.524 1.0969 1.0969 1.3949 1.3948 1.4638 1.5223 1.0967 1.0967 1.5223 1.0966 1.0966 1.0945 1.0944 1.0946 1.0946 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 24 10 10 20 11 11 21 8 8 12 9 9 12 1 1 10 18 18 18 20 20 25 19 19 19 21 21 27 16 16 17 2 2 11 3 3 10 13 13 13 22 22 29 14 14 14 23 23 31 4 4 8 5 5 9 18 18 18 35 35 36 19 19 19 38 38 39 6 6 7 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 41 20 33 33 21 34 34 12 17 17 12 16 16 10 11 11 20 25 26 25 26 26 21 27 28 27 28 28 17 24 24 11 15 15 10 15 15 22 29 30 29 30 30 23 31 32 31 32 32 8 13 13 9 14 14 35 36 37 36 37 37 38 39 40 39 40 40 7 15 15 111.9039 127.5517 114.1966 117.5079 127.965 114.2839 117.1284 119.5217 119.5568 120.9215 119.9819 120.0188 119.9993 120.4603 120.0018 119.5379 113.9181 109.6144 109.4832 107.9651 107.988 107.6758 113.9172 109.5429 109.6485 107.9412 107.9218 107.6703 120.0001 119.9975 120.0024 119.9335 120.0663 120.0001 120.3974 120.0615 119.5411 112.5542 109.6446 109.6476 109.1156 109.093 106.6065 112.5513 109.6452 109.6473 109.119 109.095 106.6037 127.3123 122.1141 110.5618 126.9026 122.1138 110.9719 110.9054 110.287 110.9013 108.1598 108.3255 108.1644 110.9017 110.286 110.9069 108.1551 108.3305 108.163 122.8253 112.1192 125.0555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 41 41 20 20 33 33 10 10 33 33 21 21 34 34 11 11 34 34 8 8 17 17 8 8 12 12 9 9 16 16 9 9 12 12 20 20 20 25 25 25 26 26 26 18 18 25 25 26 26 21 21 21 27 27 27 28 28 28 19 19 27 27 28 28 17 17 24 24 16 16 24 24 16 16 17 17 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 10 10 10 10 20 20 20 20 11 11 11 11 21 21 21 21 12 12 12 12 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 16 16 16 16 17 17 17 17 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 7 15 12 17 12 17 4 13 4 13 12 16 12 16 5 14 5 14 1 11 1 11 3 15 3 15 1 10 1 10 2 15 2 15 22 29 30 22 29 30 22 29 30 4 8 4 8 4 8 23 31 32 23 31 32 23 31 32 5 9 5 9 5 9 2 11 2 11 3 10 3 10 6 7 6 7 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -0.023 -179.9716 -90.0181 90.0116 79.761 -100.2094 -1.2433 179.9984 -170.7287 10.513 90.0151 -89.9938 -99.3825 80.6086 -1.2314 179.9986 -171.6043 9.6257 0.0025 -179.9774 179.9725 -0.0074 0.0125 179.9681 -179.9575 -0.0018 0.0194 179.9994 -179.9717 0.0083 -0.0134 -179.9911 179.9777 0.0 179.9632 58.3108 -58.4112 -58.9556 179.3921 62.67 58.9484 -62.7039 -179.426 1.1608 179.9949 -120.8348 57.9992 123.0054 -58.1605 179.969 58.3138 -58.405 58.9715 -62.6837 -179.4025 -58.9812 179.3635 62.6448 1.1599 179.9987 123.0463 -58.1149 -120.8472 57.9915 -179.9869 -0.0093 0.0357 -179.9867 179.966 0.0101 -0.0566 179.9876 89.9251 -90.0221 -90.0523 90.0005 -60.2154 179.99 60.1922 61.7371 -58.0575 -177.8553 177.8443 58.0497 -61.7481 -60.2186 179.9956 60.1967 61.7352 -58.0506 -177.8495 177.842 58.0562 -61.7427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 215 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15400 NPrTT= 76365 LenC2= 12645 LenP2D= 38591. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 2.62D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00091 0.00236 0.00341 0.00375 0.00460 0.00470 0.00714 0.01224 0.01565 0.01761 0.01865 0.01894 0.01939 0.02021 0.02055 0.02157 0.02187 0.02206 0.02251 0.02330 0.02858 0.03177 0.03627 0.03641 0.03736 0.03973 0.04153 0.04293 0.04876 0.04894 0.05017 0.05417 0.05433 0.05527 0.05537 0.05593 0.05597 0.08303 0.08343 0.09171 0.09301 0.12136 0.12184 0.12836 0.12900 0.13027 0.13056 0.13065 0.15734 0.15824 0.15865 0.15995 0.15999 0.16015 0.16030 0.16034 0.16150 0.18033 0.21763 0.21913 0.22003 0.22355 0.22824 0.24535 0.24682 0.24834 0.24947 0.24960 0.24999 0.25010 0.25028 0.25142 0.25411 0.25620 0.25643 0.26809 0.29343 0.29666 0.30001 0.30041 0.30170 0.31880 0.33354 0.33966 0.34017 0.34045 0.34056 0.34065 0.34090 0.34156 0.34183 0.34291 0.34292 0.34298 0.34311 0.34317 0.34868 0.36354 0.38914 0.43184 0.43736 0.44312 0.44737 0.44855 0.45126 0.45812 0.46396 0.46672 0.48458 0.50363 0.51224 0.52137 0.54007 0.89718 0.92394 0.93386 RFO step: Lambda=-1.92479490D-08. 1 2 3 0.00359953 0.00000794 0.00000000 0.00000532 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4.05160 4.06303 4.04369 2.37802 2.37828 2.62928 1.88381 2.35878 2.68759 2.66788 1.93407 2.68960 2.66644 1.93382 2.69185 2.68772 2.68474 2.68851 2.92241 2.89097 2.09750 2.09457 2.92232 2.89146 2.09479 2.09741 2.67060 2.67625 2.85316 2.91447 2.09253 2.08791 2.91423 2.09242 2.08789 2.09129 2.08795 2.09114 2.09126 2.08790 2.09123 1.91498 2.16184 2.04778 2.04787 2.16681 2.04926 2.04622 2.10018 2.11772 2.06448 2.12577 2.10072 2.05668 2.06855 2.08645 2.12747 1.95834 1.90241 1.92826 1.86910 1.94183 1.85986 1.96002 1.92729 1.90247 1.93991 1.86935 1.86081 2.08075 2.09834 2.10303 2.07249 2.08777 2.12289 2.09279 2.07623 2.11166 1.95777 1.90767 1.88881 1.92012 1.92929 1.85716 1.95773 1.90714 1.88935 1.92013 1.92942 1.85705 2.13286 2.15715 1.99289 2.13238 2.15864 1.99184 1.94662 1.93616 1.93885 1.87938 1.88025 1.87975 1.94714 1.93644 1.93835 1.87922 1.88015 1.87969 2.15708 1.93711 2.18896 -0.02097 3.12977 -2.00373 1.18158 0.88925 -2.20862 -0.05123 3.11494 -2.94420 0.22197 1.19975 -1.94966 -2.16657 0.96721 -0.04874 3.11946 -2.96597 0.20223 -0.07357 3.10864 3.02562 -0.07535 0.09950 -3.11882 -2.99925 0.06562 0.06777 -3.11485 -3.06620 0.03437 0.03478 -3.11628 -3.11432 0.01780 -3.00957 1.13912 -0.87659 -0.94236 -3.07686 1.19062 1.09569 -1.03881 -3.05451 0.67577 -2.49079 -1.41102 1.70560 2.84618 -0.32038 -3.00476 1.14431 -0.87128 1.10252 -1.03160 -3.04718 -0.93616 -3.07028 1.19732 0.65719 -2.51147 2.82611 -0.34255 -1.43083 1.68370 3.10526 -0.02678 -0.08554 3.06561 3.04945 -0.01613 -0.04280 -3.10838 1.68794 -1.44431 -1.50349 1.64745 -1.04074 -3.13572 1.05718 1.08667 -1.00831 -3.09860 3.13266 1.03768 -1.05260 -1.04436 -3.13968 1.05344 1.08236 -1.01296 -3.10303 3.12830 1.03298 -1.05709 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00008 0.00005 0.00002 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00005 -0.00009 -0.00001 -0.00009 0.00009 0.00001 -0.00005 -0.00001 0.00005 0.00003 -0.00009 0.00010 0.00001 0.00001 -0.00022 0.00009 0.00007 0.00005 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00011 0.00008 0.00015 -0.00005 -0.00015 -0.00002 -0.00002 0.00004 0.00008 -0.00003 -0.00005 -0.00008 0.00008 0.00000 0.00013 0.00007 0.00000 0.00003 -0.00018 -0.00006 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0.00005 -0.00048 -0.00062 -0.00041 -0.00055 0.00089 0.00093 0.00091 0.00093 0.00097 0.00095 0.00086 0.00090 0.00088 0.00006 0.00014 0.00016 0.00010 0.00018 0.00019 -0.00006 0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00006 0.00001 0.00007 -0.00001 -0.00002 0.00004 -0.00010 0.00004 0.00002 0.00003 0.00005 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00007 -0.00006 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00004 0.00012 -0.00003 -0.00002 -0.00007 -0.00004 -0.00008 0.00009 -0.00007 0.00006 -0.00006 0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00003 0.00003 -0.00001 -0.00001 0.00006 0.00002 0.00002 -0.00008 0.00001 0.00003 -0.00004 -0.00001 -0.00005 0.00006 -0.00002 0.00009 -0.00006 0.00003 -0.00011 0.00007 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00000 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00007 0.00012 0.00016 -0.00007 -0.00003 0.00026 0.00011 0.00045 0.00030 -0.00010 -0.00021 -0.00018 -0.00028 -0.00001 0.00010 0.00007 0.00018 0.00013 0.00011 0.00009 0.00008 -0.00010 -0.00011 -0.00006 -0.00007 -0.00014 -0.00012 -0.00004 -0.00003 0.00009 0.00007 0.00000 -0.00003 -0.00043 -0.00044 -0.00037 -0.00035 -0.00036 -0.00029 -0.00035 -0.00035 -0.00028 -0.00174 -0.00159 -0.00190 -0.00175 -0.00180 -0.00165 0.00052 0.00051 0.00044 0.00043 0.00042 0.00035 0.00035 0.00034 0.00027 0.00117 0.00106 0.00128 0.00117 0.00134 0.00122 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00005 0.00006 -0.00012 -0.00003 -0.00016 -0.00008 -0.00032 -0.00034 -0.00033 -0.00033 -0.00035 -0.00034 -0.00040 -0.00042 -0.00042 0.00024 0.00020 0.00019 0.00027 0.00023 0.00022 0.00031 0.00027 0.00026 -0.00006 0.00004 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00007 0.00003 0.00002 0.00002 -0.00002 0.00003 0.00007 -0.00018 0.00013 0.00004 0.00005 -0.00017 0.00013 0.00003 0.00003 -0.00003 0.00003 0.00003 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00012 0.00006 0.00019 -0.00008 -0.00017 0.00004 -0.00008 0.00003 0.00007 -0.00004 -0.00002 -0.00009 0.00010 -0.00002 0.00017 0.00019 -0.00003 0.00001 -0.00024 -0.00010 0.00014 0.00011 0.00012 -0.00026 -0.00003 -0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00004 0.00000 -0.00013 0.00009 0.00003 0.00003 -0.00004 -0.00007 -0.00004 -0.00002 0.00019 -0.00017 0.00005 0.00010 -0.00015 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 0.00008 0.00026 0.00030 0.00112 0.00116 0.00074 0.00110 -0.00012 0.00023 -0.00072 -0.00089 -0.00108 -0.00125 0.00014 0.00017 0.00049 0.00052 -0.00034 -0.00006 -0.00038 -0.00009 -0.00020 -0.00007 -0.00017 -0.00004 0.00025 -0.00004 0.00042 0.00012 0.00007 0.00014 -0.00009 -0.00003 -0.00006 -0.00011 0.00000 0.00018 0.00013 0.00024 0.00015 0.00011 0.00022 -0.00532 -0.00568 -0.00566 -0.00602 -0.00541 -0.00577 0.00068 0.00066 0.00067 0.00083 0.00081 0.00082 0.00081 0.00078 0.00079 -0.00306 -0.00309 -0.00300 -0.00303 -0.00326 -0.00329 -0.00003 -0.00010 -0.00001 -0.00008 0.00026 0.00013 0.00024 0.00011 -0.00060 -0.00065 -0.00058 -0.00063 0.00057 0.00059 0.00058 0.00060 0.00061 0.00060 0.00046 0.00048 0.00047 0.00030 0.00034 0.00035 0.00037 0.00040 0.00041 0.00025 0.00029 0.00030 4.05153 4.06307 4.04370 2.37802 2.37826 2.62931 1.88382 2.35879 2.68760 2.66783 1.93408 2.68953 2.66647 1.93384 2.69188 2.68771 2.68477 2.68857 2.92223 2.89110 2.09754 2.09462 2.92216 2.89158 2.09482 2.09744 2.67057 2.67627 2.85319 2.91451 2.09251 2.08790 2.91425 2.09242 2.08792 2.09131 2.08795 2.09115 2.09127 2.08791 2.09124 1.91496 2.16183 2.04790 2.04793 2.16700 2.04918 2.04605 2.10023 2.11764 2.06451 2.12583 2.10067 2.05665 2.06846 2.08656 2.12745 1.95851 1.90260 1.92823 1.86911 1.94159 1.85976 1.96015 1.92740 1.90259 1.93965 1.86932 1.86072 2.08074 2.09835 2.10303 2.07250 2.08773 2.12292 2.09281 2.07623 2.11166 1.95777 1.90767 1.88890 1.92015 1.92930 1.85703 1.95781 1.90717 1.88938 1.92009 1.92935 1.85701 2.13284 2.15734 1.99272 2.13242 2.15875 1.99169 1.94661 1.93617 1.93888 1.87936 1.88025 1.87974 1.94716 1.93640 1.93838 1.87920 1.88016 1.87970 2.15708 1.93711 2.18896 -0.02084 3.12984 -2.00346 1.18188 0.89037 -2.20747 -0.05049 3.11603 -2.94432 0.22220 1.19903 -1.95054 -2.16765 0.96596 -0.04861 3.11963 -2.96548 0.20275 -0.07391 3.10859 3.02524 -0.07545 0.09930 -3.11889 -2.99941 0.06558 0.06802 -3.11489 -3.06578 0.03449 0.03485 -3.11615 -3.11442 0.01777 -3.00963 1.13901 -0.87659 -0.94218 -3.07672 1.19087 1.09584 -1.03870 -3.05430 0.67045 -2.49647 -1.41668 1.69958 2.84077 -0.32615 -3.00408 1.14496 -0.87061 1.10335 -1.03079 -3.04637 -0.93536 -3.06950 1.19811 0.65413 -2.51456 2.82311 -0.34558 -1.43409 1.68040 3.10523 -0.02688 -0.08555 3.06553 3.04971 -0.01600 -0.04256 -3.10827 1.68735 -1.44496 -1.50407 1.64682 -1.04017 -3.13513 1.05776 1.08726 -1.00770 -3.09799 3.13312 1.03816 -1.05214 -1.04406 -3.13934 1.05379 1.08272 -1.01256 -3.10262 3.12855 1.03327 -1.05679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.013340 0.003600 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.989748e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 13 13 13 13 14 14 14 14 15 15 15 18 18 18 19 19 19 22 22 22 23 23 23 12 16 17 20 21 24 41 24 10 20 33 11 21 34 12 17 12 16 18 20 25 26 19 21 27 28 16 17 24 22 29 30 23 31 32 35 36 37 38 39 40 2.144 2.1501 2.1398 1.2584 1.2585 1.3914 0.9969 1.2482 1.4222 1.4118 1.0235 1.4233 1.411 1.0233 1.4245 1.4223 1.4207 1.4227 1.5465 1.5298 1.1099 1.1084 1.5464 1.5301 1.1085 1.1099 1.4132 1.4162 1.5098 1.5423 1.1073 1.1049 1.5421 1.1073 1.1049 1.1067 1.1049 1.1066 1.1066 1.1049 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 24 10 10 20 11 11 21 8 8 12 9 9 12 1 1 10 18 18 18 20 20 25 19 19 19 21 21 27 16 16 17 2 2 11 3 3 10 13 13 13 22 22 29 14 14 14 23 23 31 4 4 8 5 5 9 18 18 18 35 35 36 19 19 19 38 38 39 6 6 7 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 41 20 33 33 21 34 34 12 17 17 12 16 16 10 11 11 20 25 26 25 26 26 21 27 28 27 28 28 17 24 24 11 15 15 10 15 15 22 29 30 29 30 30 23 31 32 31 32 32 8 13 13 9 14 14 35 36 37 36 37 37 38 39 40 39 40 40 7 15 15 109.7203 123.8641 117.329 117.3342 124.1493 117.4142 117.2396 120.3317 121.3364 118.2861 121.7975 120.3622 117.8388 118.5191 119.545 121.8953 112.2047 108.9999 110.4811 107.0913 111.2587 106.5623 112.3007 110.4253 109.0036 111.1485 107.1058 106.6168 119.2183 120.2261 120.4949 118.7449 119.6203 121.6327 119.9082 118.9594 120.9892 112.1718 109.3014 108.221 110.0146 110.5404 106.4072 112.1694 109.2711 108.2518 110.0154 110.5477 106.4009 122.2039 123.5956 114.1844 122.1761 123.6812 114.1239 111.5331 110.9337 111.088 107.6803 107.7306 107.7018 111.5628 110.9499 111.0595 107.6712 107.7245 107.6985 123.5917 110.9881 125.418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 41 41 20 20 33 33 10 10 33 33 21 21 34 34 11 11 34 34 8 8 17 17 8 8 12 12 9 9 16 16 9 9 12 12 20 20 20 25 25 25 26 26 26 18 18 25 25 26 26 21 21 21 27 27 27 28 28 28 19 19 27 27 28 28 17 17 24 24 16 16 24 24 16 16 17 17 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 24 24 10 10 10 10 20 20 20 20 11 11 11 11 21 21 21 21 12 12 12 12 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 16 16 16 16 17 17 17 17 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 7 15 12 17 12 17 4 13 4 13 12 16 12 16 5 14 5 14 1 11 1 11 3 15 3 15 1 10 1 10 2 15 2 15 22 29 30 22 29 30 22 29 30 4 8 4 8 4 8 23 31 32 23 31 32 23 31 32 5 9 5 9 5 9 2 11 2 11 3 10 3 10 6 7 6 7 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -1.2015 179.3224 -114.805 67.6996 50.9505 -126.5448 -2.9353 178.4729 -168.6902 12.718 68.7407 -111.7071 -124.1351 55.4171 -2.7929 178.7318 -169.9377 11.5869 -4.2152 178.112 173.3554 -4.3173 5.7009 -178.6952 -171.8441 3.7597 3.8828 -178.4677 -175.6803 1.9692 1.9928 -178.5499 -178.4376 1.0197 -172.4356 65.2665 -50.2248 -53.9931 -176.2909 68.2178 62.7786 -59.5193 -175.0106 38.7185 -142.712 -80.8458 97.7237 163.0741 -18.3564 -172.1601 65.5639 -49.9205 63.1696 -59.1064 -174.5908 -53.6382 -175.9142 68.6014 37.654 -143.8969 161.9244 -19.6265 -81.9805 96.4687 177.9184 -1.5341 -4.9009 175.6465 174.7205 -0.9243 -2.4524 -178.0972 96.7119 -82.7526 -86.1438 94.3917 -59.6302 -179.6637 60.5719 62.2614 -57.772 -177.5364 179.4881 59.4546 -60.3098 -59.8374 -179.8903 60.3576 62.0145 -58.0385 -177.7906 179.2382 59.1853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 652.8849100000004 AuxInfo=1/0/N:22,23,18,19,13,14,20,21,15,17,16,12,10,11,24,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1/rA:41IIIO1O1OO1NNC3C3C3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;;;s2s11s15;s3s10s15;s13;s14;s4s8s13;s5s9s14;s18;s19;s6s7s15;s13;s13;s14;s14;s18;s18;s19;s19;s8;s9;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.105441 0.000000 6.105465 6.108418 0.000000 4.138729 7.223603 4.106464 0.000000 4.112743 4.142050 7.235587 5.772071 0.000000 7.009638 3.673301 3.675747 5.880121 5.910028 0.000000 7.162238 3.687614 3.687012 6.808444 6.837056 2.272990 0.000000 3.223528 6.322516 3.222233 2.347917 5.782725 5.495246 5.614455 0.000000 3.223628 3.222167 6.322624 5.789935 2.350806 5.493985 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4.260540 2.469171 2.838461 1.422696 2.435207 6.615304 4.773955 1.413221 0.000000 4.421799 4.435064 2.139828 3.248998 5.136842 3.224770 3.380480 2.479823 4.274127 1.422283 2.850986 2.443794 4.627362 6.639625 1.416209 2.440651 0.000000 5.590100 9.660571 5.751763 2.950618 7.354986 8.222324 9.039497 3.727338 8.008359 4.956876 7.048293 5.745937 1.546473 9.482573 7.073779 7.603402 5.782304 0.000000 5.747790 5.475242 9.758916 8.643544 2.948674 8.341395 8.826403 8.068915 3.733411 7.105218 4.967968 5.803308 9.887440 1.546428 7.059095 5.738361 7.648278 10.236406 0.000000 4.171335 7.272600 3.506989 1.258394 5.824033 5.896130 6.525670 1.411779 5.963701 2.500690 4.801277 3.559480 1.529834 7.839912 4.554757 5.176729 3.234697 2.553461 8.743563 0.000000 3.511262 4.083028 7.334816 6.405831 1.258533 6.473332 6.812182 5.580185 1.411018 4.581363 2.504273 3.253319 7.567610 1.530093 4.795840 3.541474 5.208205 8.124991 2.555073 6.380001 0.000000 6.749748 11.132987 6.866370 4.409939 8.779399 9.617704 10.330538 4.982707 9.401953 6.313569 8.463906 7.114038 2.563274 10.832951 8.474939 9.044929 7.132589 1.542273 11.613021 3.922064 9.526136 0.000000 6.858346 6.669195 11.209649 10.117532 4.408825 9.778559 10.125840 9.430766 4.986089 8.500975 6.321111 7.147966 11.229966 2.563092 8.471570 7.110064 9.082073 11.561251 1.542142 10.152794 3.922733 12.884194 0.000000 6.473807 3.287544 3.269463 5.338141 6.177764 1.391352 1.248211 5.020313 5.001220 3.852965 3.852761 4.336099 7.052752 7.251997 1.509830 2.534772 2.540743 8.132625 8.078231 5.643919 6.024531 9.495205 9.462911 0.000000 5.773370 9.180691 4.259518 2.895673 7.899802 7.412582 7.831312 3.012941 7.934957 4.321499 6.757919 5.463261 1.109949 9.836937 6.261793 7.068530 4.854765 2.177440 10.801162 2.137866 8.419843 2.752877 12.168770 7.137736 0.000000 4.448374 8.932556 5.056572 3.338258 7.048467 7.913719 8.165703 2.549685 7.113186 3.960611 6.141829 4.734221 1.108399 8.806708 6.303458 6.788379 4.950157 2.195371 9.839454 2.190563 7.508790 2.844852 11.100578 7.457596 1.778182 0.000000 5.068545 4.440592 8.928418 8.481577 3.336237 7.735700 7.650385 7.399106 2.550073 6.324012 3.961240 4.960282 9.526827 1.108515 6.130348 4.729625 6.800699 10.187732 2.194707 8.370080 2.189492 11.541702 2.847061 7.138401 10.341098 9.349011 0.000000 4.257663 5.741338 9.198236 8.161378 2.904752 8.541190 8.626397 7.078838 3.002037 6.275230 4.313926 4.860135 8.918781 1.109900 6.741223 5.448816 7.081507 9.411195 2.177411 7.948819 2.138247 10.672494 2.750028 7.976726 9.845486 8.649869 1.778866 0.000000 5.032221 9.479602 6.288689 3.209033 6.688103 8.424720 9.288443 3.831373 7.559922 4.945695 6.755884 5.475449 2.179399 8.803208 7.142100 7.471695 5.944160 1.107317 9.494093 2.839530 7.516639 2.184895 10.767834 8.323869 3.090784 2.522079 9.579683 8.669812 0.000000 6.149057 9.578252 5.580166 2.610203 7.450901 7.825413 8.882660 4.067658 8.215915 5.130073 7.197512 6.004361 2.163531 9.713231 6.981188 7.598369 5.750569 1.104874 10.360827 2.703132 8.301861 2.189777 11.744609 7.916125 2.542204 3.089993 10.429429 9.753259 1.771455 0.000000 6.291484 4.888224 9.600486 8.683641 3.204856 7.793384 8.378800 8.263663 3.846320 7.184032 4.967058 5.973585 10.158073 2.178925 6.780572 5.475235 7.529476 10.537242 1.107261 8.907379 2.843383 11.973745 2.184748 7.637395 11.014950 10.208556 2.518087 3.090257 9.863455 10.561364 0.000000 5.568592 5.999780 9.712409 8.220699 2.608102 8.455114 9.162367 7.849692 4.070265 7.011335 5.138799 5.771681 9.458633 2.163887 7.208270 5.988341 7.649522 9.655171 1.104865 8.373550 2.703411 11.011717 2.189748 8.298658 10.417037 9.452906 3.089620 2.545332 8.854291 9.751686 1.771330 0.000000 2.964425 6.949476 4.006122 3.220815 5.634078 6.443600 6.385987 1.023466 5.181260 2.099210 4.158101 2.783787 2.567340 7.130032 4.473610 4.818892 3.247157 3.888156 8.310367 2.089868 5.829375 4.940525 9.581211 5.746906 3.132159 2.193212 7.513730 7.072287 3.941138 4.471107 8.616977 8.119289 0.000000 3.993065 3.078788 6.904447 6.975687 3.220508 6.030385 5.670480 5.678314 1.023335 4.484937 2.100983 3.240355 8.009519 2.561735 4.156564 2.810152 4.822834 8.901357 3.898241 6.788234 2.088064 10.265906 4.945381 5.219741 8.688856 7.859808 2.191322 3.105819 8.484986 9.139365 3.967706 4.476482 5.830235 0.000000 6.548096 11.385448 7.280707 5.015342 8.921910 10.143777 10.658586 5.101644 9.435895 6.482453 8.573051 7.176579 2.833971 10.813956 8.782085 9.268553 7.428576 2.203682 11.675639 4.289823 9.582638 1.106663 12.875338 9.882858 3.098927 2.667435 11.501615 10.551702 2.561687 3.117327 12.120641 11.106889 4.835073 10.253786 0.000000 7.410203 11.825583 7.755731 5.039047 9.196879 10.307437 11.183444 5.869622 10.048628 7.137744 9.175174 7.860823 3.524962 11.314867 9.262989 9.784045 7.965807 2.194780 11.981736 4.738152 10.039676 1.104893 13.229829 10.285762 3.777749 3.849215 12.093406 11.140705 2.523145 2.540550 12.354624 11.297803 5.880751 10.953559 1.785553 0.000000 7.455576 11.476610 6.689000 4.654416 9.511490 9.655598 10.318369 5.296192 9.980549 6.636948 8.936641 7.600576 2.834565 11.575642 8.661680 9.381224 7.285689 2.198011 12.395779 4.208936 10.218195 1.106586 13.708644 9.550717 2.567821 3.230829 12.229193 11.468753 3.110415 2.549167 12.698975 11.837419 5.295822 10.814743 1.787493 1.785736 0.000000 7.281770 6.506799 11.432570 10.656701 5.015582 9.885225 10.026797 9.823813 5.109367 8.810623 6.493220 7.445571 11.770591 2.835851 8.581687 7.181165 9.301340 12.220714 2.203928 10.653889 4.293015 13.556549 1.106647 9.484722 12.665579 11.611277 2.672196 3.097179 11.478687 12.421857 2.560390 3.117517 9.951402 4.845423 13.524487 13.968171 14.341474 0.000000 7.744294 7.303475 11.935413 10.715418 5.036228 10.313372 10.829162 10.219985 5.876238 9.293494 7.149829 7.984910 11.937332 3.524916 9.192278 7.858876 9.832173 12.170376 2.194852 10.846626 4.739300 13.502998 1.104868 10.122362 12.888553 11.869291 3.851544 3.774823 11.351279 12.288939 2.524920 2.539070 10.429119 5.892483 13.545446 13.781609 14.344061 1.785417 0.000000 6.672492 7.389507 11.533660 10.282232 4.654341 10.420894 10.702099 9.482929 5.290353 8.676588 6.634363 7.291542 11.173345 2.832261 8.931998 7.589026 9.405983 11.465899 2.197571 10.213097 4.206177 12.711795 1.106633 10.034039 12.151045 10.955034 3.232049 2.562494 10.619598 11.737037 3.110128 2.550384 9.529702 5.284942 12.622047 13.037424 13.582541 1.787448 1.785716 0.000000 8.136985 4.322613 4.192968 6.130302 7.346056 0.996869 2.420535 6.459298 6.551697 5.430312 5.498185 6.003362 8.142965 8.567132 3.264864 4.162127 4.092333 9.037345 9.130952 6.746651 7.362512 10.392730 10.534704 1.966121 8.127304 8.744279 8.495980 9.405915 9.300846 8.596915 8.516151 9.289127 7.311609 6.811336 10.946567 11.085331 10.358561 10.587068 11.040868 11.224815 0.000000 0.1133254 0.0827894 0.0516705 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15400 NPrTT= 76365 LenC2= 12661 LenP2D= 38447. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 2.89D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 265 265 266 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1024.66325187799 -1023.50102384111 1.162228036877 -1024.55665366166 -1.055629820553 -1025.05193514121 -0.495281479546 -1025.16827246346 -0.116337322249 -1025.20002714031 -0.031754676852 -1025.20926277169 -0.009235631378 -1025.21109047514 -0.001827703447 -1025.21119091777 -0.000100442634 -1025.21121190680 -0.000020989025 -1025.21121376481 -0.000001858013 -1025.21121426547 -0.000000500663 -1025.21121439832 -0.000000132847 -1025.21121444383 -0.000000045510 -1025.21121444729 -0.000000003465 -1025.21121444775 -0.000000000452 -1025.21121444775 0.000000000000 -1025.21121444775 -0.000000000009 -1025.21121445 18 9.978981036233e+02 -6.176246402038e+03 2.254685996280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=752254790. IVT= 252697 IEndB= 252697 NGot= 4160749568 MDV= 3419237116 LenX= 3419237116 LenY= 3419159946 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. 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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.24458963e-01 -4.87051849e-02 2.05891219e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 53 53 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000320474 -0.000789597 0.000542839 0.003529805 0.000591740 -0.000119224 -0.002831909 -0.000288141 0.000117821 0.020568335 0.005190891 -0.040270117 -0.021640587 0.002465418 -0.039149016 0.000109703 -0.011847427 -0.024691919 0.000011730 0.023872418 0.024559496 0.003647487 0.001899745 0.009241421 0.009260094 -0.000275104 0.007303113 -0.027274234 -0.016536064 -0.004488071 0.013786157 -0.009914835 -0.005944644 0.005591381 -0.009522473 0.001960025 -0.002177300 -0.002340257 -0.000616003 0.001913281 -0.000257601 -0.000322827 0.000500002 0.000010535 -0.003498558 0.003430121 0.009067185 -0.001532732 -0.003637796 0.013119966 -0.003118597 0.002307790 0.000184164 -0.003957582 -0.002239865 0.000508657 -0.004066311 -0.023310533 -0.005694079 0.029862594 0.018609951 -0.005758220 0.031446072 -0.001225809 -0.000417207 0.001092063 0.001254185 -0.000341574 0.001132849 -0.000067011 0.006267739 -0.002858175 -0.004490555 0.004681037 0.005138863 0.000255847 -0.004753662 0.007859135 0.005419717 0.004725854 0.005683558 -0.000490326 -0.004156076 0.007243073 0.004572591 -0.002351812 -0.003637734 0.001086641 0.003776622 -0.004874242 -0.000960358 0.003731157 -0.005021483 -0.004673711 -0.002277792 -0.003523966 -0.006860853 -0.001771400 0.003291985 0.005758926 -0.003765194 0.003931263 0.000144271 -0.005339071 0.006016244 -0.004719723 -0.003581804 -0.003468713 -0.005552898 0.004226084 0.003818815 0.005581339 0.004250798 0.003832341 0.004688744 -0.003562984 -0.003464609 -0.000125343 -0.005298102 0.005987728 -0.000069763 0.012270469 -0.001436773 0.040270117 0.009915930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.23307012613 -1025.23310955697 -0.000039430836 -1025.23310875451 0.000000802462 -1025.23310975213 -0.000000997621 -1025.23310980560 -0.000000053473 -1025.23310981490 -0.000000009305 -1025.23310981676 -0.000000001853 -1025.23310981678 -0.000000000022 -1025.23310981684 -0.000000000059 -1025.23310981685 -0.000000000009 -1025.23310982 10 9.965454084591e+02 -6.144197828644e+03 2.239579068419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=752254790. IVT= 252697 IEndB= 252697 NGot= 4160749568 MDV= 3419237116 LenX= 3419237116 LenY= 3419159946 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. 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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826619 -18.787018 -18.746652 -18.743875 -14.052107 -14.049333 -10.062184 -10.016018 -10.013301 -9.994725 -9.993591 -9.990658 -9.988351 -9.988224 -9.968652 -9.917164 -9.914331 -9.899180 -9.896492 -9.888198 -9.885893 -1.035588 -0.963353 -0.960683 -0.955980 -0.885145 -0.873505 -0.817390 -0.749610 -0.739510 -0.722084 -0.718271 -0.675369 -0.668139 -0.660634 -0.646937 -0.633485 -0.612848 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0.273316 0.278933 0.282202 0.291846 0.295113 0.297555 0.305672 0.311765 0.322313 0.326809 0.329944 0.332857 0.341302 0.348362 0.353309 0.360269 0.363088 0.366887 0.373747 0.380240 0.382097 0.392230 0.400434 0.407234 0.414231 0.423501 0.433177 0.435053 0.446271 0.450418 0.455657 0.461884 0.463216 0.472454 0.488953 0.495127 0.499429 0.514106 0.515727 0.521722 0.528488 0.550237 0.559290 0.574748 0.580170 0.601329 0.613058 0.625472 0.628395 0.638594 0.644119 0.669854 0.671696 0.687044 0.701231 0.732076 0.741006 0.756543 0.768151 0.790208 0.795558 0.798201 0.809658 0.824731 0.833790 0.839966 0.847333 0.853497 0.867998 0.882228 0.885862 0.889458 0.901389 0.919558 0.934480 0.953985 0.966719 0.970123 0.977593 0.991003 1.013987 1.022154 1.036554 1.056720 1.061372 1.065630 1.069861 1.074646 1.088124 1.095054 1.112909 1.119294 1.124684 1.130615 1.142846 1.184513 1.189243 1.233372 1.239186 1.249577 1.315701 1.316624 1.354572 1.387401 1.391842 1.464659 1.515014 1.589072 1.642068 1.706937 1.720286 13.000486 13.945723 14.128300 22.255520 22.421415 22.425490 22.480275 22.528009 22.546118 22.549306 22.551029 22.622533 22.625865 22.647166 22.655157 22.657046 22.665226 22.806204 31.496563 31.524000 41.433205 41.502629 41.562458 41.566205 29.115894 29.116868 29.116846 29.116826 22.044647 22.044533 15.956069 15.957920 15.957923 15.955971 15.955963 15.955772 15.955581 15.955931 15.952798 15.956144 15.956137 15.958801 15.958814 15.957702 15.957710 2.515192 2.447043 2.448698 2.858242 1.979883 2.109932 1.676059 1.514129 1.474162 1.387486 1.346164 1.056883 1.094106 0.642641 1.477240 1.337514 1.538907 1.432910 1.538930 1.626652 1.528407 1.402025 1.467308 1.487796 1.374667 1.473970 1.628920 1.416825 1.352278 2.256076 1.168376 1.109764 1.101851 1.691771 1.202611 1.205723 1.247496 1.454546 1.290101 1.769972 1.792927 1.847552 1.152491 1.481969 1.317644 1.299336 1.414029 1.413250 1.212926 1.100739 1.229321 1.231395 1.377310 1.824876 1.212169 1.050009 1.002005 1.680627 0.847255 0.868139 1.338319 1.212466 1.445812 1.370808 2.284713 2.226508 1.287026 1.734882 1.568137 1.823480 1.423958 1.550752 2.098061 2.096154 0.743245 0.700124 0.825365 0.921771 0.385521 0.428915 0.393603 0.422312 0.551333 0.428513 1.300260 1.027916 1.117574 1.076261 1.086660 1.486561 1.090371 2.068053 1.344298 1.574747 1.358333 1.089718 1.484277 1.228126 1.286825 1.496530 1.032550 1.158915 1.145425 1.220470 1.572369 1.686512 1.570004 1.575460 1.268346 1.270626 1.695185 2.016777 1.968239 1.401348 1.806499 1.389596 1.075080 1.239081 1.518713 1.501919 1.369203 1.340549 1.443774 1.401043 1.452756 1.429227 1.337159 1.308093 1.241171 1.601165 1.977352 1.699518 1.789639 1.857577 1.879889 1.728958 1.757964 2.014064 2.216535 2.167460 2.059200 2.409061 2.134449 2.076546 2.043377 2.316771 1.908959 1.851013 2.161306 1.946219 2.024224 1.851855 2.130092 2.242686 2.774276 2.744557 2.495800 2.265150 1.941611 2.562083 2.503468 1.982086 3.562578 2.077285 1.989232 2.187408 2.470237 2.176418 2.304288 2.315607 2.239268 2.316931 2.198041 2.050975 2.112608 2.058775 2.052366 1.913349 2.198041 2.814441 2.544078 2.143032 2.356939 2.458145 2.408493 2.340780 2.603904 2.540790 2.505605 2.586890 2.598951 2.795384 2.784633 2.683712 2.750807 2.557597 2.537822 2.987009 2.903904 2.914820 3.044033 2.731841 2.649811 2.604302 2.595117 2.837147 2.615774 2.595314 2.598659 2.673465 2.888103 2.569878 2.535950 2.590161 2.608434 2.626758 2.701041 2.706363 2.590854 2.603902 2.814682 2.370191 2.089893 2.186710 2.754204 2.722649 3.768383 4.012760 4.772419 5.167689 5.183059 5.172503 2.854716 2.995061 3.016784 57.395279 57.404478 57.407121 57.389733 57.376100 57.387131 57.387367 57.402076 57.392295 57.393390 57.365982 57.372496 57.369512 57.353732 57.378708 80.071714 80.072859 105.853483 105.842897 105.841899 105.842457 9.965454084591D+02 PT12991S 2017-05-12T17:03:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 I I I O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.158924 0.177577 0.184092 -0.180714 -0.178175 -0.351424 -0.176352 -0.507832 -0.507712 0.792169 0.780428 -0.730642 -0.537662 -0.535768 0.754352 -0.808685 -0.810494 -0.347573 -0.347214 0.209927 0.211321 -0.688063 -0.687897 -0.050129 0.239647 0.227823 0.228488 0.239936 0.224055 0.224955 0.223427 0.226101 0.333602 0.333150 0.206167 0.226336 0.207098 0.206409 0.226670 0.207156 0.396525 0.00000 -14.04933 -10.06218 -10.01602 -10.01330 -9.99473 -9.99359 -9.99066 -9.98835 -9.98822 -9.96865 -9.91716 -9.91433 -9.89918 -9.89649 -9.88820 -9.88589 -1.03559 -0.96335 -0.96068 -0.95598 -0.88514 -0.87350 -0.81739 -0.74961 -0.73951 -0.72208 -0.71827 -0.67537 -0.66814 -0.66063 -0.64694 -0.63348 -0.61285 -0.58292 -0.57977 -0.55268 -0.54330 -0.53384 -0.52785 -0.52048 -0.48503 -0.47323 -0.46083 -0.44207 -0.43832 -0.42796 -0.42087 -0.41759 -0.41088 -0.39834 -0.38552 -0.38500 -0.38088 -0.37287 -0.36713 -0.35786 -0.35324 -0.35043 -0.34847 -0.34348 -0.33440 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0.60133 0.61306 0.62547 0.62839 0.63859 0.64412 0.66985 0.67170 0.68704 0.70123 0.73208 0.74101 0.75654 0.76815 0.79021 0.79556 0.79820 0.80966 0.82473 0.83379 0.83997 0.84733 0.85350 0.86800 0.88223 0.88586 0.88946 0.90139 0.91956 0.93448 0.95398 0.96672 0.97012 0.97759 0.99100 1.01399 1.02215 1.03655 1.05672 1.06137 1.06563 1.06986 1.07465 1.08812 1.09505 1.11291 1.11929 1.12468 1.13062 1.14285 1.18451 1.18924 1.23337 1.23919 1.24958 1.31570 1.31662 1.35457 1.38740 1.39184 1.46466 1.51501 1.58907 1.64207 1.70694 1.72029 13.00049 13.94572 14.12830 22.25552 22.42141 22.42549 22.48027 22.52801 22.54612 22.54931 22.55103 22.62253 22.62587 22.64717 22.65516 22.65705 22.66523 22.80620 31.49656 31.52400 41.43321 41.50263 41.56246 41.56620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 I I I O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.144455 0.162013 0.176319 -0.201383 -0.202781 -0.361348 -0.179256 -0.518574 -0.519423 0.833340 0.826577 -0.761441 -0.506577 -0.505775 0.703207 -0.802261 -0.761200 -0.345453 -0.345731 0.218054 0.222591 -0.684602 -0.684021 -0.030600 0.240683 0.208775 0.208853 0.241105 0.212188 0.244807 0.211275 0.245166 0.316062 0.319117 0.206531 0.225128 0.209562 0.206917 0.225414 0.209450 0.392833 0.00000 5.09045665e-01 -3.54516241e-01 1.65196358e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2939 -0.9011 4.1989 4.4852 -154.1588 -180.3003 -187.2606 3.3304 -3.2979 -17.5694 19.7478 -6.3938 -13.3540 3.3304 -3.2979 -17.5694 34.5692 -96.4024 -95.3858 -15.3749 -45.8033 2.2296 11.3643 -29.3799 -90.9683 -3.3956 -10823.7772 -6483.8395 -1056.2132 81.7851 -20.1855 29.4578 -209.1458 1.3071 197.2399 -2831.0954 -2110.3899 -1199.1549 78.8266 19.7734 47.3683 0 -1025.2331098 5.036E-9 9.948E-6 14.6819953,-4.753615,-9.9283803,2.4760441,-2.4518746,-13.0624086 C01 [X(C15H17I3N2O4)] 0.5090457 -0.3545162 1.6519636 @ -0.000011280 0.000008957 0.000004445 -0.000001690 0.000000575 -0.000004982 -0.000004019 0.000000521 -0.000006702 0.000007212 -0.000002410 -0.000008408 -0.000003938 -0.000010811 -0.000016119 0.000002475 -0.000013398 -0.000019349 0.000002031 0.000010846 0.000000321 0.000012509 0.000012040 0.000003153 -0.000006640 -0.000008555 -0.000015823 -0.000026679 0.000000017 -0.000003624 -0.000003435 -0.000018515 0.000005384 0.000024364 -0.000015295 -0.000012202 -0.000023170 0.000003486 -0.000003462 0.000032703 -0.000010070 0.000000114 0.000020498 -0.000013654 -0.000002659 -0.000003834 0.000021340 -0.000009470 -0.000003635 -0.000002208 0.000004782 0.000011621 0.000006358 0.000007873 -0.000009194 0.000009800 0.000005533 0.000008981 -0.000013032 -0.000004253 -0.000015614 0.000030105 0.000036995 -0.000004374 -0.000007263 0.000004828 0.000008981 -0.000006269 0.000002988 -0.000010272 0.000008223 -0.000004544 0.000004605 0.000000837 0.000005919 0.000001333 -0.000008509 0.000006833 -0.000009399 0.000004124 0.000002748 0.000001978 0.000004302 0.000001681 0.000004037 0.000003359 -0.000000829 -0.000001268 -0.000008093 -0.000001957 0.000005163 0.000000491 0.000001824 -0.000006800 -0.000009679 0.000004763 -0.000007633 0.000005051 0.000005860 0.000007485 0.000009098 -0.000008104 0.000001554 -0.000000378 0.000007423 -0.000002903 -0.000002491 0.000002620 -0.000001572 0.000002464 0.000004639 -0.000000388 0.000000868 0.000005503 0.000002369 0.000002033 0.000000670 -0.000002399 -0.000001626 0.000006029 0.000000235 0.000007362 -0.000010446 652.8849100000004 AuxInfo=1/0/N:22,23,18,19,13,14,20,21,15,17,16,12,10,11,24,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1/rA:41IIIO1O1OO1NNC3C3C3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;;;s2s11s15;s3s10s15;s13;s14;s4s8s13;s5s9s14;s18;s19;s6s7s15;s13;s13;s14;s14;s18;s18;s19;s19;s8;s9;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000049014 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H17I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 652.8849100000004 0 1 AuxInfo=1/0/N:22,23,18,19,13,14,20,21,15,17,16,12,10,11,24,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1/rA:41IIIO1O1OO1NNC3C3C3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;;;s2s11s15;s3s10s15;s13;s14;s4s8s13;s5s9s14;s18;s19;s6s7s15;s13;s13;s14;s14;s18;s18;s19;s19;s8;s9;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13464.inp" -scrdir="/scratch/" chk=000049014-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000049014 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 41 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000429 0.000107 0.122238 0.026778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.037437e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1882.8402224341 277 629 277 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 652.8849100000004 AuxInfo=1/0/N:22,23,18,19,13,14,20,21,15,17,16,12,10,11,24,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1/rA:41IIIO1O1OO1NNC3C3C3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;;;s2s11s15;s3s10s15;s13;s14;s4s8s13;s5s9s14;s18;s19;s6s7s15;s13;s13;s14;s14;s18;s18;s19;s19;s8;s9;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.162269 0.000000 6.140315 6.143821 0.000000 4.833176 7.042452 3.463450 0.000000 3.469360 4.676972 7.170914 5.710701 0.000000 7.171342 3.795974 3.665587 5.297966 6.414782 0.000000 7.205329 3.682152 3.770260 6.355255 7.132572 2.327150 0.000000 3.235595 6.409274 3.295084 2.338861 5.276447 5.577668 5.783950 0.000000 3.295352 3.243780 6.407301 6.098869 2.337991 5.686190 5.652022 4.953709 0.000000 3.089053 4.987613 3.104310 2.877831 4.431818 4.506529 4.668432 1.422212 3.794270 0.000000 3.101484 3.096600 4.985564 4.916286 2.882894 4.585552 4.600042 3.780596 1.423277 2.487182 0.000000 2.144012 4.427390 4.430881 3.908078 3.277692 5.047927 5.127929 2.469407 2.484961 1.424468 1.420704 0.000000 4.869251 8.738990 4.536420 2.460570 6.994777 7.337086 7.844221 2.470452 7.203884 3.827772 6.128491 4.784274 0.000000 4.539319 4.812331 8.778066 7.914178 2.461896 7.738486 7.918124 6.991341 2.469204 6.020612 3.829564 4.640725 8.956593 0.000000 4.968581 3.102181 3.085308 4.398499 4.914069 2.391711 2.453975 3.775819 3.771454 2.470368 2.475933 2.827921 5.997879 6.122267 0.000000 4.428945 2.150063 4.415733 5.088409 3.875670 3.308420 3.298994 4.260540 2.469170 2.838460 1.422695 2.435207 6.615303 4.773955 1.413221 0.000000 4.421799 4.435064 2.139827 3.248998 5.136842 3.224770 3.380480 2.479823 4.274127 1.422283 2.850986 2.443795 4.627362 6.639626 1.416209 2.440651 0.000000 5.590100 9.660571 5.751763 2.950618 7.354987 8.222324 9.039498 3.727338 8.008359 4.956876 7.048293 5.745937 1.546473 9.482574 7.073779 7.603401 5.782304 0.000000 5.747789 5.475242 9.758915 8.643543 2.948673 8.341396 8.826402 8.068915 3.733411 7.105217 4.967968 5.803308 9.887439 1.546427 7.059095 5.738360 7.648278 10.236406 0.000000 4.171335 7.272600 3.506989 1.258394 5.824034 5.896130 6.525670 1.411779 5.963701 2.500690 4.801278 3.559480 1.529834 7.839912 4.554757 5.176728 3.234697 2.553461 8.743563 0.000000 3.511261 4.083028 7.334816 6.405831 1.258533 6.473333 6.812182 5.580185 1.411019 4.581363 2.504273 3.253319 7.567609 1.530093 4.795841 3.541475 5.208206 8.124991 2.555072 6.380002 0.000000 6.749748 11.132987 6.866371 4.409939 8.779399 9.617704 10.330539 4.982707 9.401953 6.313569 8.463906 7.114038 2.563274 10.832951 8.474939 9.044929 7.132589 1.542273 11.613020 3.922064 9.526136 0.000000 6.858346 6.669195 11.209650 10.117533 4.408825 9.778560 10.125841 9.430766 4.986090 8.500975 6.321111 7.147966 11.229966 2.563092 8.471571 7.110065 9.082074 11.561251 1.542143 10.152794 3.922733 12.884194 0.000000 6.473807 3.287543 3.269463 5.338142 6.177764 1.391353 1.248211 5.020313 5.001220 3.852966 3.852761 4.336100 7.052753 7.251997 1.509830 2.534772 2.540744 8.132625 8.078230 5.643920 6.024532 9.495205 9.462911 0.000000 5.773371 9.180691 4.259519 2.895674 7.899802 7.412583 7.831313 3.012941 7.934957 4.321499 6.757920 5.463261 1.109950 9.836938 6.261793 7.068530 4.854765 2.177439 10.801162 2.137866 8.419843 2.752877 12.168771 7.137737 0.000000 4.448374 8.932556 5.056572 3.338258 7.048467 7.913719 8.165704 2.549685 7.113186 3.960610 6.141829 4.734221 1.108399 8.806709 6.303458 6.788378 4.950157 2.195372 9.839453 2.190563 7.508789 2.844852 11.100579 7.457596 1.778182 0.000000 5.068544 4.440592 8.928417 8.481577 3.336237 7.735700 7.650384 7.399106 2.550073 6.324012 3.961240 4.960282 9.526827 1.108515 6.130349 4.729625 6.800700 10.187731 2.194706 8.370080 2.189491 11.541701 2.847061 7.138401 10.341098 9.349011 0.000000 4.257662 5.741338 9.198235 8.161377 2.904751 8.541191 8.626397 7.078838 3.002038 6.275229 4.313926 4.860134 8.918780 1.109900 6.741223 5.448815 7.081508 9.411194 2.177411 7.948818 2.138247 10.672493 2.750028 7.976726 9.845486 8.649868 1.778866 0.000000 5.032221 9.479602 6.288689 3.209033 6.688103 8.424720 9.288444 3.831373 7.559922 4.945695 6.755884 5.475449 2.179399 8.803208 7.142100 7.471694 5.944160 1.107318 9.494092 2.839530 7.516639 2.184896 10.767834 8.323869 3.090784 2.522080 9.579683 8.669811 0.000000 6.149058 9.578252 5.580167 2.610203 7.450901 7.825413 8.882660 4.067658 8.215915 5.130074 7.197512 6.004362 2.163531 9.713232 6.981188 7.598369 5.750569 1.104874 10.360827 2.703132 8.301861 2.189777 11.744610 7.916126 2.542203 3.089994 10.429429 9.753259 1.771456 0.000000 6.291484 4.888223 9.600486 8.683641 3.204856 7.793384 8.378800 8.263663 3.846320 7.184032 4.967058 5.973585 10.158073 2.178925 6.780572 5.475235 7.529476 10.537242 1.107262 8.907379 2.843383 11.973745 2.184749 7.637395 11.014950 10.208556 2.518088 3.090258 9.863455 10.561364 0.000000 5.568593 5.999780 9.712409 8.220699 2.608103 8.455115 9.162367 7.849693 4.070265 7.011335 5.138799 5.771682 9.458633 2.163886 7.208271 5.988341 7.649523 9.655172 1.104865 8.373550 2.703411 11.011718 2.189748 8.298659 10.417038 9.452906 3.089620 2.545332 8.854291 9.751687 1.771330 0.000000 2.964425 6.949476 4.006122 3.220815 5.634079 6.443601 6.385988 1.023467 5.181259 2.099210 4.158101 2.783787 2.567340 7.130032 4.473610 4.818892 3.247158 3.888156 8.310366 2.089868 5.829375 4.940525 9.581212 5.746907 3.132159 2.193212 7.513730 7.072286 3.941138 4.471108 8.616977 8.119289 0.000000 3.993065 3.078787 6.904446 6.975686 3.220508 6.030384 5.670479 5.678314 1.023335 4.484937 2.100982 3.240355 8.009518 2.561736 4.156565 2.810152 4.822834 8.901356 3.898241 6.788234 2.088064 10.265906 4.945382 5.219741 8.688856 7.859808 2.191322 3.105819 8.484986 9.139365 3.967706 4.476483 5.830235 0.000000 6.548096 11.385448 7.280707 5.015342 8.921910 10.143778 10.658586 5.101644 9.435895 6.482453 8.573051 7.176579 2.833971 10.813956 8.782085 9.268553 7.428576 2.203682 11.675638 4.289823 9.582637 1.106663 12.875338 9.882858 3.098927 2.667435 11.501615 10.551701 2.561687 3.117327 12.120640 11.106889 4.835073 10.253785 0.000000 7.410203 11.825583 7.755731 5.039047 9.196879 10.307437 11.183445 5.869623 10.048628 7.137744 9.175174 7.860823 3.524962 11.314867 9.262989 9.784045 7.965807 2.194781 11.981736 4.738152 10.039676 1.104893 13.229830 10.285763 3.777749 3.849215 12.093406 11.140704 2.523146 2.540550 12.354624 11.297804 5.880752 10.953559 1.785553 0.000000 7.455576 11.476610 6.689000 4.654417 9.511490 9.655599 10.318370 5.296193 9.980549 6.636949 8.936641 7.600576 2.834566 11.575643 8.661680 9.381224 7.285689 2.198011 12.395779 4.208937 10.218195 1.106586 13.708644 9.550718 2.567821 3.230829 12.229193 11.468753 3.110416 2.549168 12.698975 11.837420 5.295822 10.814743 1.787493 1.785736 0.000000 7.281770 6.506798 11.432569 10.656701 5.015582 9.885225 10.026796 9.823813 5.109367 8.810622 6.493220 7.445571 11.770591 2.835850 8.581687 7.181165 9.301340 12.220714 2.203928 10.653889 4.293014 13.556549 1.106647 9.484722 12.665579 11.611276 2.672196 3.097179 11.478686 12.421858 2.560390 3.117516 9.951402 4.845423 13.524487 13.968171 14.341474 0.000000 7.744293 7.303474 11.935412 10.715418 5.036228 10.313372 10.829161 10.219985 5.876238 9.293493 7.149828 7.984909 11.937331 3.524915 9.192278 7.858876 9.832173 12.170376 2.194852 10.846626 4.739299 13.502997 1.104868 10.122361 12.888552 11.869290 3.851543 3.774823 11.351279 12.288939 2.524920 2.539069 10.429119 5.892483 13.545445 13.781609 14.344061 1.785417 0.000000 6.672492 7.389506 11.533659 10.282232 4.654341 10.420894 10.702099 9.482929 5.290353 8.676587 6.634363 7.291542 11.173344 2.832260 8.931999 7.589025 9.405983 11.465898 2.197571 10.213097 4.206176 12.711795 1.106633 10.034039 12.151045 10.955034 3.232048 2.562494 10.619597 11.737037 3.110129 2.550384 9.529701 5.284942 12.622046 13.037424 13.582541 1.787448 1.785716 0.000000 8.136985 4.322613 4.192968 6.130303 7.346057 0.996869 2.420535 6.459297 6.551697 5.430313 5.498186 6.003363 8.142965 8.567133 3.264863 4.162128 4.092333 9.037345 9.130952 6.746651 7.362513 10.392730 10.534704 1.966121 8.127304 8.744279 8.495980 9.405915 9.300846 8.596915 8.516151 9.289127 7.311610 6.811336 10.946567 11.085332 10.358562 10.587068 11.040868 11.224815 0.000000 C15H17I3N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 652.8849100000004 AuxInfo=1/0/N:22,23,18,19,13,14,20,21,15,17,16,12,10,11,24,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1/rA:41IIIO1O1OO1NNC3C3C3CCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;;;s2s11s15;s3s10s15;s13;s14;s4s8s13;s5s9s14;s18;s19;s6s7s15;s13;s13;s14;s14;s18;s18;s19;s19;s8;s9;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1133254 0.0827894 0.0516705 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15400 NPrTT= 76365 LenC2= 12661 LenP2D= 38447. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 2.89D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1024.70083292222 -1023.42453872185 1.276294200373 -1024.51699464185 -1.092455920006 -1025.07918612516 -0.562191483309 -1025.18413527924 -0.104949154079 -1025.21920736981 -0.035072090567 -1025.23048344273 -0.011276072926 -1025.23290010827 -0.002416665536 -1025.23305718121 -0.000157072942 -1025.23311500884 -0.000057827627 -1025.23312019260 -0.000005183767 -1025.23312143954 -0.000001246934 -1025.23312177311 -0.000000333577 -1025.23312186776 -0.000000094645 -1025.23312187385 -0.000000006095 -1025.23312187451 -0.000000000660 -1025.23312187456 -0.000000000050 -1025.23312187461 -0.000000000045 -1025.23312187461 -0.000000000001 -1025.23312187 19 9.965453583805e+02 -6.144197545854e+03 2.239578843165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=752255242. IVT= 253149 IEndB= 253149 NGot= 4160749568 MDV= 3419236664 LenX= 3419236664 LenY= 3419159494 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. 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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. MDV= 4160748877 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=752014530. 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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.83D+02 8.87D+00. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.50D+02 1.51D+00. 123 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.64D-01 1.12D-01. 123 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 9.39D-04 2.42D-03. 93 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.34D-07 5.36D-05. 18 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 4.23D-11 5.54D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 9.74D-15 1.07D-08. 1 vectors produced by pass 7 Test12= 1.65D-14 1.00D-09 XBig12= 5.18D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 610 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.802 -0.555 315.463 0.065 -10.720 160.532 561.673 -2.142 545.959 -11.209 -23.594 322.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3339.200S 2017-05-12T17:10:55.000+02:00 -18.82662 -18.78702 -18.74664 -18.74389 -14.05210 -14.04934 -10.06219 -10.01601 -10.01331 -9.99474 -9.99360 -9.99067 -9.98835 -9.98825 -9.96867 -9.91715 -9.91433 -9.89916 -9.89648 -9.88819 -9.88589 -1.03559 -0.96335 -0.96069 -0.95599 -0.88515 -0.87351 -0.81740 -0.74962 -0.73951 -0.72207 -0.71827 -0.67538 -0.66814 -0.66064 -0.64693 -0.63348 -0.61285 -0.58292 -0.57977 -0.55268 -0.54329 -0.53384 -0.52785 -0.52048 -0.48503 -0.47323 -0.46083 -0.44206 -0.43833 -0.42796 -0.42086 -0.41759 -0.41089 -0.39834 -0.38551 -0.38500 -0.38088 -0.37287 -0.36713 -0.35787 -0.35324 -0.35044 -0.34848 -0.34348 -0.33440 -0.33120 -0.31628 -0.31358 -0.30508 -0.30354 -0.30147 -0.29889 -0.29123 -0.28988 -0.28798 -0.26582 -0.25897 -0.25523 -0.25044 -0.24692 -0.24533 -0.23801 -0.22591 -0.22414 -0.21434 -0.21103 -0.11357 -0.08698 -0.08429 -0.07904 -0.07311 -0.06581 -0.03645 -0.03273 0.00365 0.00520 0.02243 0.02888 0.03780 0.03986 0.04313 0.04568 0.05204 0.05898 0.06336 0.08177 0.08412 0.09479 0.10269 0.11573 0.11824 0.12570 0.13185 0.13361 0.13708 0.13921 0.14795 0.15300 0.16229 0.16805 0.17309 0.17390 0.17726 0.17829 0.19023 0.19252 0.19660 0.19731 0.20530 0.20712 0.21124 0.21527 0.22876 0.23246 0.23639 0.23805 0.24765 0.25322 0.26574 0.26895 0.27179 0.27332 0.27887 0.28215 0.29185 0.29515 0.29756 0.30569 0.31177 0.32230 0.32680 0.32995 0.33285 0.34128 0.34836 0.35326 0.36026 0.36309 0.36687 0.37375 0.38022 0.38209 0.39222 0.40045 0.40723 0.41419 0.42346 0.43316 0.43506 0.44625 0.45042 0.45566 0.46186 0.46320 0.47247 0.48895 0.49513 0.49943 0.51405 0.51571 0.52173 0.52848 0.55024 0.55926 0.57471 0.58017 0.60131 0.61305 0.62546 0.62834 0.63859 0.64410 0.66985 0.67173 0.68704 0.70121 0.73206 0.74103 0.75656 0.76816 0.79019 0.79555 0.79818 0.80965 0.82472 0.83385 0.83995 0.84735 0.85352 0.86796 0.88221 0.88586 0.88944 0.90139 0.91954 0.93448 0.95399 0.96675 0.97013 0.97759 0.99101 1.01398 1.02215 1.03656 1.05672 1.06137 1.06567 1.06987 1.07464 1.08811 1.09505 1.11290 1.11928 1.12470 1.13060 1.14284 1.18452 1.18923 1.23336 1.23916 1.24950 1.31565 1.31658 1.35456 1.38740 1.39181 1.46463 1.51496 1.58907 1.64211 1.70694 1.72028 13.00046 13.94571 14.12830 22.25551 22.42143 22.42549 22.48027 22.52800 22.54612 22.54931 22.55103 22.62255 22.62587 22.64716 22.65517 22.65705 22.66522 22.80619 31.49656 31.52400 41.43320 41.50263 41.56247 41.56620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 I I I O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.144577 0.161547 0.176627 -0.201226 -0.202779 -0.361329 -0.179275 -0.518545 -0.519312 0.833248 0.826235 -0.761592 -0.506342 -0.505770 0.702993 -0.801155 -0.761488 -0.345512 -0.345602 0.217676 0.222552 -0.684493 -0.684046 -0.030561 0.240615 0.208717 0.208845 0.241093 0.212180 0.244789 0.211245 0.245128 0.316053 0.319152 0.206504 0.225115 0.209534 0.206921 0.225417 0.209433 0.392831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I I I O O O O N N C C C C C C C C C C C C C C C 0.144577 0.161547 0.176627 -0.201226 -0.202779 0.031502 -0.179275 -0.202492 -0.200160 0.833248 0.826235 -0.761592 -0.057010 -0.055832 0.702993 -0.801155 -0.761488 0.111457 0.110772 0.217676 0.222552 -0.043340 -0.042275 -0.030561 0.00000 5.05639387e-01 5.78373651e-01 -1.58824051e+00 3.57801839e+02 -5.54701680e-01 3.15462525e+02 6.52327458e-02 -1.07204865e+01 1.60532426e+02 -6.4000 -4.5291 -1.2864 -0.0003 -0.0003 -0.0001 12.4266 17.6281 19.4493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2632 17.4721 19.4321 23.7692 40.1911 46.0427 51.1612 55.2734 60.9452 71.1569 75.2780 80.9865 95.3567 96.8245 100.9815 107.6354 125.6120 145.5196 163.2225 164.8357 169.8341 210.7722 221.2820 228.2333 235.5261 250.5163 261.2300 304.7653 314.2523 337.0058 350.7107 360.1553 396.9532 417.5168 471.5423 506.9945 524.7217 546.2127 556.0329 567.0228 604.8469 621.7759 626.5849 643.8888 651.1143 663.1520 722.0137 738.7085 741.3130 757.2717 759.7498 803.1970 864.8868 866.5421 890.5327 894.6738 916.3708 935.1866 952.1827 1020.3533 1030.5992 1056.6663 1057.0203 1058.2422 1083.3585 1091.4535 1107.7450 1113.5207 1170.0514 1174.5467 1226.5931 1227.3750 1249.5155 1275.7704 1276.7713 1302.2141 1306.8814 1310.7939 1338.1645 1352.3211 1353.1206 1361.1168 1365.8616 1392.8420 1393.1893 1439.5160 1442.5215 1443.1156 1445.3809 1474.7151 1476.2683 1478.1208 1478.8977 1485.6586 1487.3570 1531.8284 1534.4852 1641.1438 1643.8498 1646.9023 2964.5213 2966.8022 2972.8334 2973.2719 2997.0622 2997.2094 3016.9344 3018.8767 3049.3897 3049.7911 3076.8216 3077.2109 3077.9792 3078.1857 3502.2423 3511.5319 3515.9061 3.7205 4.9892 7.8370 4.9530 9.2539 3.5877 3.8574 10.0091 3.0840 2.3663 4.2669 4.3452 5.5670 7.0209 14.2548 5.6578 9.6801 6.3949 45.0957 4.7926 5.0450 8.0492 2.3952 1.2685 1.3448 4.8336 5.2715 6.5324 6.3711 4.0847 3.5807 6.1439 4.2114 9.5667 3.2006 1.6293 1.9917 1.6548 3.4794 3.0418 3.5470 3.2494 4.1775 4.0413 6.6902 6.0650 7.0298 1.4227 1.4244 2.9722 3.4824 7.2260 1.4143 1.3876 2.4404 2.0505 4.4712 5.3580 4.7301 9.7979 3.7560 2.4950 2.5021 2.7514 1.5903 1.7014 2.2882 2.4457 2.2799 2.2479 1.3449 1.3500 2.4368 1.2372 1.2346 2.3976 1.2985 2.0814 4.7128 1.7441 1.6309 4.1688 6.2490 1.2141 1.2155 1.9454 1.1874 1.1691 1.6353 1.0473 1.0462 1.0453 1.0432 1.0805 1.0837 9.8635 7.7320 6.9571 6.9203 10.1149 1.0586 1.0586 1.0367 1.0366 1.0648 1.0652 1.0970 1.0972 1.0996 1.0996 1.0993 1.0990 1.1014 1.1017 1.0639 1.0764 1.0765 0.0003 0.0009 0.0017 0.0016 0.0088 0.0045 0.0059 0.0180 0.0067 0.0071 0.0142 0.0168 0.0298 0.0388 0.0856 0.0386 0.0900 0.0798 0.7079 0.0767 0.0857 0.2107 0.0691 0.0389 0.0440 0.1787 0.2119 0.3575 0.3707 0.2733 0.2595 0.4695 0.3910 0.9826 0.4193 0.2468 0.3231 0.2909 0.6338 0.5762 0.7645 0.7402 0.9663 0.9872 1.6711 1.5715 2.1592 0.4574 0.4612 1.0042 1.1843 2.7466 0.6233 0.6139 1.1403 0.9670 2.2122 2.7609 2.5267 6.0101 2.3505 1.6413 1.6471 1.8154 1.0997 1.1942 1.6544 1.7867 1.8390 1.8271 1.1922 1.1982 2.2416 1.1865 1.1858 2.3955 1.3066 2.1070 4.9722 1.8792 1.7594 4.5504 6.8687 1.3878 1.3900 2.3752 1.4558 1.4345 2.0128 1.3419 1.3434 1.3456 1.3443 1.4051 1.4125 13.6364 10.7267 11.0400 11.0180 16.1639 5.4814 5.4901 5.3983 5.3994 5.6350 5.6376 5.8829 5.8913 6.0242 6.0257 6.1316 6.1317 6.1481 6.1503 7.6887 7.8203 7.8403 0.0497 0.4204 0.4282 0.2429 2.1650 3.2877 2.7686 1.8523 0.8195 0.8368 1.7562 0.2750 1.8589 1.5192 0.2020 2.9811 0.0959 5.9287 0.4208 2.3027 0.9741 2.4477 9.8843 1.7539 3.0338 2.7454 3.5756 2.3945 4.0096 0.8470 1.5036 1.4795 2.8668 3.3312 21.0890 50.8513 75.1724 92.1575 21.6593 7.6462 26.2960 30.2118 6.6978 62.8927 40.9835 10.6285 9.6991 12.4072 6.5618 24.4373 16.3608 10.0211 3.4261 2.3505 24.8025 24.3462 2.6606 6.1397 5.0630 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