Gaussian 09 GINC-KIMIK2073 CBGUSER 000296851 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2590999999998 0 1 AuxInfo=1/0/N:14,15,22,8,9,12,13,10,20,21,17,18,11,19,16,7,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)(11,12)(20,21)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:46SO1O1N2NCC3CCCC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s7;s6;s10;s11s12;s8;s9;s1;s16;s16;;s17s19;s18s19;s19;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2703.inp" -scrdir="/scratch/" chk=000296851.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000296851 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 22 2 3 5 16 5 7 39 7 8 9 11 10 14 23 24 15 25 26 12 27 28 13 29 13 30 31 32 33 34 35 36 37 38 17 18 20 40 21 41 20 21 22 42 43 44 45 46 1.4435 1.452 1.7485 1.715 1.3725 1.3008 1.0329 1.5354 1.552 1.5587 1.5197 1.5113 1.5252 1.1093 1.1072 1.5241 1.1082 1.1077 1.5348 1.1069 1.111 1.3349 1.09 1.4986 1.108 1.1121 1.0894 1.0998 1.0955 1.0949 1.0979 1.0966 1.0953 1.4011 1.3993 1.393 1.0971 1.3961 1.0975 1.4078 1.4043 1.492 1.0881 1.0879 1.0982 1.1002 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 4 4 6 6 6 6 14 14 23 6 6 6 15 15 25 7 7 7 12 12 27 6 6 13 10 10 10 13 13 30 11 11 12 8 8 8 33 33 34 9 9 9 36 36 37 1 1 17 16 16 20 16 16 21 20 20 21 17 17 19 18 18 19 19 19 19 44 44 45 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 5 16 5 16 16 7 4 39 39 8 9 11 9 11 11 6 10 10 14 23 24 23 24 24 15 25 26 25 26 26 12 27 28 27 28 28 13 29 29 13 30 31 30 31 31 12 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 18 18 20 40 40 21 41 41 21 22 22 19 42 42 19 43 43 44 45 46 45 46 46 118.6847 109.0038 110.7271 101.742 110.4205 105.0406 123.0759 111.3413 120.3551 120.0546 112.7705 108.3477 110.317 109.8348 108.4848 106.9229 118.2398 126.5363 115.2156 113.7843 108.9415 108.8657 109.4734 109.6141 105.856 114.2312 108.8383 108.8017 109.5478 109.5159 105.5415 110.2707 112.2811 108.7819 109.9896 110.0374 105.3561 124.8527 113.9303 121.2169 111.6274 109.8091 109.904 110.5705 108.8021 105.9648 123.2054 121.6708 115.1174 111.5801 112.0718 111.1925 106.9818 107.0743 107.6773 111.793 111.8549 111.0986 106.6366 107.5449 107.6622 119.9043 120.1923 119.9033 120.1959 119.8834 119.9199 120.1698 120.0354 119.7947 119.6157 119.6967 120.6871 120.0544 119.969 119.9765 120.0603 119.751 120.1887 113.0734 111.5269 111.0763 106.985 106.9233 106.9191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2 2 3 3 16 16 2 2 3 3 5 5 7 7 5 5 8 8 9 9 11 11 7 7 7 9 9 9 11 11 11 7 7 7 8 8 8 11 11 11 7 7 8 8 9 9 4 4 4 6 6 6 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 29 29 10 10 30 30 31 31 1 1 18 18 1 1 17 17 16 16 40 40 16 16 41 41 21 21 22 22 20 20 22 22 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 16 16 16 16 16 16 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 4 39 4 39 4 39 17 18 17 18 17 18 1 39 6 10 4 10 4 10 4 10 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 13 29 13 29 13 29 12 27 28 12 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 30 31 13 30 31 13 30 31 12 32 12 32 11 32 11 32 11 32 20 40 20 40 21 41 21 41 19 42 19 42 19 43 19 43 17 42 17 42 18 43 18 43 44 45 46 44 45 46 -58.5376 89.8854 175.2987 -36.2783 60.1571 -151.42 -141.1838 38.702 -7.6721 172.2136 101.2871 -78.8271 162.7854 14.2552 176.2832 -2.6099 22.5816 -158.4015 -99.2152 79.8018 144.0534 -36.9297 64.5401 -57.9 -172.8944 -174.5073 63.0526 -51.9418 -57.9649 179.5951 64.6007 59.6541 -63.114 -177.6468 -63.9268 173.3052 58.7723 178.5535 55.7855 -58.7474 7.9679 -171.9378 131.9508 -47.9549 -109.6459 70.4484 -123.2736 -0.2384 115.9693 57.8042 -179.1605 -62.9528 -64.8301 55.1237 175.6978 57.3168 177.2706 -62.1554 173.0167 -67.0295 53.5445 -60.7116 58.7986 179.1392 61.6699 -178.82 -58.4793 176.9788 -63.5111 56.8296 -47.0992 -170.0933 73.7174 -171.4629 65.5429 -50.6463 72.9033 -50.0909 -166.2802 -0.5334 -179.5663 179.3658 0.3329 20.5399 -160.3691 143.0992 -37.8098 -100.9173 78.1736 179.5904 -0.0843 -0.2957 -179.9704 -179.6277 0.4304 0.2581 -179.6839 0.1792 -179.7711 179.8537 -0.0966 -0.1044 179.7776 179.8377 -0.2804 -0.0249 179.9253 -179.7995 0.1508 -0.0125 -179.8939 179.7597 -0.1217 -175.4808 -54.8594 64.3033 4.7471 125.3685 -115.4687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 276 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 15091 LenP2D= 46803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.99D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00298 0.00427 0.00466 0.00512 0.00606 0.00719 0.00799 0.00865 0.01155 0.01353 0.01553 0.01600 0.01717 0.01835 0.01867 0.02026 0.02076 0.02085 0.02109 0.02115 0.02131 0.02163 0.02461 0.03307 0.03608 0.03717 0.04084 0.04352 0.04764 0.04795 0.05275 0.05448 0.05471 0.05545 0.05643 0.05676 0.05878 0.06108 0.07179 0.07290 0.07935 0.08674 0.08792 0.09017 0.09055 0.09184 0.09310 0.10688 0.11370 0.11844 0.12413 0.12526 0.12555 0.13202 0.14309 0.15167 0.15898 0.15988 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16012 0.16023 0.16039 0.16070 0.16153 0.16916 0.17285 0.18259 0.19790 0.21226 0.21989 0.22456 0.22768 0.23075 0.23934 0.24455 0.24869 0.25032 0.26016 0.27010 0.27240 0.27761 0.27879 0.28336 0.29643 0.29881 0.30047 0.30649 0.32007 0.32374 0.32520 0.32691 0.32738 0.32813 0.32851 0.32871 0.32905 0.33331 0.33502 0.33620 0.33717 0.33890 0.33964 0.33975 0.34005 0.34045 0.34190 0.34224 0.34255 0.34777 0.34860 0.35030 0.35054 0.35317 0.41293 0.41825 0.42525 0.45051 0.45412 0.45830 0.46553 0.52366 0.55326 0.56208 0.68068 0.96275 RFO step: Lambda=-2.32937269D-07. 1 2 3 0.00179121 0.00000103 0.00000000 0.00000072 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.07963 3.07724 3.71006 3.53882 2.61078 2.48871 1.98029 2.89675 2.95471 2.99419 2.89140 2.87455 2.91727 2.08628 2.09787 2.91717 2.09384 2.09613 2.93499 2.08957 2.09428 2.56490 2.07887 2.86560 2.09251 2.09705 2.07550 2.08543 2.08876 2.09010 2.08651 2.08647 2.08971 2.65408 2.64994 2.66515 2.06839 2.67088 2.06820 2.68726 2.68139 2.86810 2.07168 2.07066 2.08412 2.08919 2.09051 2.12749 1.93844 1.88915 1.78601 1.92124 1.76663 2.14390 1.90036 1.79143 2.06165 1.96504 1.90511 1.91059 1.90771 1.90633 1.86645 2.05590 2.18877 2.03785 2.01417 1.89161 1.86838 1.89933 1.91442 1.87076 2.01974 1.88951 1.87135 1.91244 1.91244 1.85063 1.93061 1.96168 1.89231 1.93106 1.89005 1.85483 2.19473 2.00141 2.08700 1.93418 1.91133 1.92015 1.92407 1.91832 1.85418 2.14491 2.08821 2.05006 1.94030 1.94931 1.92288 1.89422 1.87391 1.88060 1.94547 1.95239 1.92082 1.87851 1.88701 1.87697 2.06373 2.06049 2.15869 2.05191 2.10377 2.12735 2.05167 2.10067 2.13073 2.07305 2.09945 2.11063 2.11558 2.08149 2.08612 2.11547 2.08155 2.08617 1.94886 1.94168 1.93778 1.88349 1.88023 1.86845 -0.65502 1.54347 -2.95168 -0.75319 1.34741 -2.73728 -2.76300 0.35398 -0.39872 2.71826 1.48130 -1.68491 2.65542 0.62337 3.07370 -0.02730 0.44032 -2.73832 -1.68148 1.42307 2.56421 -0.61443 1.11012 -1.02425 -3.03687 -3.05275 1.09607 -0.91655 -1.01620 3.13262 1.12000 1.16546 -0.98838 -2.97809 -0.99072 3.13863 1.14893 -3.05239 1.07696 -0.91274 0.09457 -3.03650 2.25341 -0.87766 -1.96720 1.18492 -2.17834 -0.01027 2.03483 1.00347 -3.11164 -1.06655 -1.16764 0.95096 3.04033 0.96260 3.08119 -1.11262 3.00412 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0.00004 0.00003 0.00002 0.00003 0.00004 0.00003 0.00015 -0.00021 -0.00018 0.00024 -0.00007 0.00007 0.00042 0.00016 -0.00071 -0.00013 -0.00013 -0.00001 -0.00006 0.00014 0.00001 0.00005 0.00006 -0.00006 -0.00002 0.00007 -0.00001 -0.00005 -0.00003 0.00007 -0.00005 0.00009 0.00006 0.00003 -0.00004 -0.00002 -0.00014 -0.00004 0.00000 0.00001 0.00007 0.00000 -0.00005 0.00002 -0.00012 0.00010 0.00000 0.00009 0.00003 -0.00005 -0.00003 -0.00004 -0.00001 0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00008 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00010 -0.00009 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00005 0.00009 0.00005 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00074 0.00025 0.00051 0.00002 0.00048 0.00000 0.00002 -0.00009 0.00002 -0.00009 0.00030 0.00018 0.00055 0.00144 -0.00014 0.00043 0.00043 -0.00009 0.00035 -0.00017 0.00032 -0.00020 -0.00004 -0.00004 0.00005 -0.00004 -0.00004 0.00005 0.00011 0.00011 0.00020 0.00008 0.00002 0.00013 0.00016 0.00010 0.00021 0.00004 -0.00002 0.00009 0.00018 0.00012 -0.00001 -0.00007 0.00019 0.00013 -0.00041 -0.00035 -0.00040 0.00015 0.00021 0.00016 -0.00016 -0.00012 -0.00016 -0.00014 -0.00011 -0.00015 -0.00019 -0.00015 -0.00019 0.00014 0.00018 0.00013 0.00025 0.00029 0.00024 0.00005 0.00009 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00005 -0.00006 0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00006 -0.00004 -0.00003 0.00000 -0.00013 0.00012 -0.00001 -0.00005 0.00005 -0.00017 -0.00007 -0.00004 -0.00011 0.00010 0.00002 0.00012 0.00011 0.00003 0.00001 0.00000 0.00007 -0.00004 0.00003 -0.00005 -0.00003 -0.00001 0.00001 -0.00046 -0.00048 -0.00049 -0.00051 -0.00053 -0.00053 0.00016 0.00007 0.00007 0.00043 -0.00012 -0.00016 0.00017 -0.00011 -0.00005 -0.00006 0.00017 0.00032 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00005 -0.00003 0.00004 -0.00001 -0.00001 0.00003 0.00012 0.00000 0.00002 0.00005 0.00007 0.00003 0.00008 0.00008 0.00007 0.00006 0.00003 0.00002 0.00006 0.00000 0.00008 -0.00002 0.00006 0.00004 0.00006 0.00002 0.00001 0.00005 0.00005 0.00004 0.00023 -0.00016 -0.00023 0.00008 -0.00012 0.00022 0.00052 0.00067 -0.00045 0.00024 -0.00021 -0.00004 -0.00002 0.00019 0.00003 0.00008 0.00003 -0.00004 0.00000 0.00007 0.00000 -0.00007 -0.00007 0.00012 -0.00006 0.00012 0.00001 0.00008 -0.00006 -0.00002 -0.00015 -0.00002 0.00004 0.00007 0.00008 -0.00005 -0.00013 0.00002 -0.00014 0.00012 0.00001 0.00011 0.00002 -0.00006 -0.00001 -0.00007 0.00000 0.00008 -0.00008 -0.00002 0.00003 0.00000 0.00005 -0.00006 0.00000 0.00011 0.00000 -0.00002 0.00002 -0.00005 -0.00007 0.00004 -0.00014 0.00009 -0.00008 0.00000 0.00008 -0.00005 0.00006 -0.00001 -0.00001 -0.00009 0.00010 0.00004 0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00007 -0.00004 -0.00003 -0.00005 0.00093 0.00130 0.00068 0.00106 0.00072 0.00110 0.00090 0.00074 0.00092 0.00076 0.00106 0.00091 0.00093 0.00084 0.00006 0.00041 0.00037 0.00005 0.00030 -0.00002 0.00025 -0.00007 0.00008 0.00013 0.00023 0.00002 0.00007 0.00017 0.00023 0.00028 0.00038 -0.00004 -0.00005 0.00008 0.00012 0.00011 0.00025 -0.00005 -0.00006 0.00007 0.00008 0.00006 -0.00018 -0.00020 0.00010 0.00008 -0.00030 -0.00018 -0.00027 0.00005 0.00017 0.00007 -0.00014 -0.00007 -0.00005 -0.00014 -0.00007 -0.00005 -0.00019 -0.00012 -0.00009 0.00026 0.00036 0.00027 0.00031 0.00041 0.00032 0.00008 0.00018 0.00009 0.00004 0.00003 0.00005 -0.00005 -0.00006 -0.00005 0.00009 0.00008 0.00009 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00009 0.00011 -0.00004 -0.00001 -0.00010 -0.00011 0.00007 0.00006 0.00003 0.00002 -0.00014 -0.00015 0.00002 -0.00004 0.00003 -0.00004 0.00011 0.00007 0.00012 0.00008 -0.00005 0.00002 -0.00005 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00047 -0.00049 -0.00049 -0.00047 -0.00049 -0.00050 3.07979 3.07730 3.71014 3.53925 2.61066 2.48854 1.98046 2.89664 2.95466 2.99413 2.89157 2.87487 2.91727 2.08629 2.09789 2.91719 2.09384 2.09618 2.93496 2.08960 2.09427 2.56489 2.07891 2.86572 2.09251 2.09707 2.07555 2.08551 2.08880 2.09018 2.08659 2.08654 2.08977 2.65411 2.64996 2.66521 2.06839 2.67096 2.06818 2.68732 2.68143 2.86816 2.07171 2.07067 2.08417 2.08924 2.09055 2.12772 1.93828 1.88892 1.78608 1.92112 1.76685 2.14442 1.90103 1.79098 2.06190 1.96483 1.90507 1.91057 1.90790 1.90635 1.86653 2.05592 2.18874 2.03785 2.01424 1.89161 1.86831 1.89926 1.91454 1.87070 2.01986 1.88951 1.87144 1.91238 1.91242 1.85048 1.93059 1.96172 1.89238 1.93114 1.89000 1.85470 2.19475 2.00127 2.08712 1.93419 1.91144 1.92017 1.92401 1.91831 1.85411 2.14491 2.08829 2.04998 1.94028 1.94934 1.92288 1.89427 1.87385 1.88060 1.94558 1.95239 1.92080 1.87853 1.88696 1.87690 2.06377 2.06035 2.15878 2.05183 2.10377 2.12743 2.05163 2.10072 2.13072 2.07304 2.09936 2.11073 2.11561 2.08151 2.08606 2.11547 2.08155 2.08616 1.94888 1.94171 1.93785 1.88345 1.88021 1.86840 -0.65409 1.54478 -2.95099 -0.75212 1.34813 -2.73619 -2.76210 0.35472 -0.39780 2.71902 1.48236 -1.68400 2.65635 0.62421 3.07376 -0.02689 0.44069 -2.73827 -1.68117 1.42305 2.56446 -0.61450 1.11020 -1.02412 -3.03664 -3.05273 1.09614 -0.91639 -1.01596 3.13290 1.12038 1.16542 -0.98843 -2.97801 -0.99059 3.13874 1.14917 -3.05244 1.07690 -0.91267 0.09465 -3.03644 2.25323 -0.87786 -1.96710 1.18500 -2.17864 -0.01044 2.03456 1.00352 -3.11148 -1.06648 -1.16777 0.95089 3.04028 0.96246 3.08112 -1.11267 3.00394 -1.16059 0.92881 -0.93445 1.16985 -3.02800 1.20736 -2.97152 -0.88619 -3.05237 -0.94806 1.13726 -0.81183 -2.93821 1.31324 -2.99742 1.15938 -0.87235 1.25961 -0.86677 -2.89851 0.02224 -3.11747 -3.13033 0.01315 0.34583 -2.79761 2.46482 -0.67861 -1.78033 1.35942 3.11658 -0.00626 0.00126 -3.12158 -3.11743 0.00806 -0.00207 3.12342 0.00201 -3.13729 3.12458 -0.01472 -0.00038 3.14099 -3.12558 0.01580 -0.00431 3.13498 -3.13457 0.00472 0.00347 -3.13791 3.13365 -0.00772 -3.06729 -0.96180 1.11719 0.08588 2.19137 -2.01282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000022 0.005980 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.031187e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 22 2 3 5 16 5 7 39 7 8 9 11 10 14 23 24 15 25 26 12 27 28 13 29 13 30 31 32 33 34 35 36 37 38 17 18 20 40 21 41 20 21 22 42 43 44 45 46 1.6297 1.6284 1.9633 1.8727 1.3816 1.317 1.0479 1.5329 1.5636 1.5845 1.5301 1.5211 1.5438 1.104 1.1101 1.5437 1.108 1.1092 1.5531 1.1058 1.1082 1.3573 1.1001 1.5164 1.1073 1.1097 1.0983 1.1036 1.1053 1.106 1.1041 1.1041 1.1058 1.4045 1.4023 1.4103 1.0945 1.4134 1.0944 1.422 1.4189 1.5177 1.0963 1.0957 1.1029 1.1056 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 4 4 6 6 6 6 14 14 23 6 6 6 15 15 25 7 7 7 12 12 27 6 6 13 10 10 10 13 13 30 11 11 12 8 8 8 33 33 34 9 9 9 36 36 37 1 1 17 16 16 20 16 16 21 20 20 21 17 17 19 18 18 19 19 19 19 44 44 45 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 5 16 5 16 16 7 4 39 39 8 9 11 9 11 11 6 10 10 14 23 24 23 24 24 15 25 26 25 26 26 12 27 28 27 28 28 13 29 29 13 30 31 30 31 31 12 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 18 18 20 40 40 21 41 41 21 22 22 19 42 42 19 43 43 44 45 46 45 46 46 121.896 111.0644 108.24 102.3307 110.0789 101.2206 122.8363 108.8824 102.6411 118.124 112.5884 109.155 109.469 109.3039 109.2246 106.9397 117.7943 125.4074 116.7602 115.4036 108.3813 107.05 108.8235 109.688 107.1864 115.7225 108.2608 107.2206 109.5747 109.5749 106.0334 110.616 112.3962 108.4214 110.6414 108.2918 106.2739 125.7489 114.6723 119.5761 110.8203 109.511 110.0165 110.2411 109.9118 106.237 122.8941 119.6457 117.4601 111.171 111.6872 110.1729 108.5311 107.3671 107.7503 111.4669 111.8636 110.0547 107.6307 108.1175 107.5422 118.2428 118.0573 123.6837 117.5655 120.5371 121.8883 117.5523 120.3594 122.0816 118.777 120.2896 120.9301 121.2135 119.2606 119.5257 121.2074 119.2639 119.5286 111.6616 111.25 111.0265 107.9162 107.7294 107.0542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2 2 3 3 16 16 2 2 3 3 5 5 7 7 5 5 8 8 9 9 11 11 7 7 7 9 9 9 11 11 11 7 7 7 8 8 8 11 11 11 7 7 8 8 9 9 4 4 4 6 6 6 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 29 29 10 10 30 30 31 31 1 1 18 18 1 1 17 17 16 16 40 40 16 16 41 41 21 21 22 22 20 20 22 22 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 16 16 16 16 16 16 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 4 39 4 39 4 39 17 18 17 18 17 18 1 39 6 10 4 10 4 10 4 10 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 13 29 13 29 13 29 12 27 28 12 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 30 31 13 30 31 13 30 31 12 32 12 32 11 32 11 32 11 32 20 40 20 40 21 41 21 41 19 42 19 42 19 43 19 43 17 42 17 42 18 43 18 43 44 45 46 44 45 -37.5298 88.4344 -169.1185 -43.1544 77.201 -156.8348 -158.3081 20.2816 -22.845 155.7447 84.8722 -96.5381 152.1441 35.7164 176.1103 -1.5641 25.2285 -156.8943 -96.3415 81.5357 146.9186 -35.2041 63.605 -58.6851 -173.9999 -174.9098 62.8002 -52.5146 -58.2238 179.4861 64.1713 66.7758 -56.6301 -170.6318 -56.7639 179.8303 65.8286 -174.8888 61.7053 -52.2964 5.4183 -173.9787 129.1111 -50.2859 -112.7121 67.8909 -124.8095 -0.5881 116.5873 57.4946 -178.2841 -61.1086 -66.9006 54.4858 174.198 55.1528 176.5393 -63.7486 172.1236 -66.49 53.2221 -53.5553 67.0068 -173.5071 69.1587 -170.2792 -50.7931 -174.8928 -54.3306 65.1555 -46.5169 -168.349 75.2405 -171.7367 66.4312 -49.9793 72.1651 -49.6671 -166.0776 1.2747 -178.616 -179.3554 0.754 19.8156 -160.2915 141.219 -38.8881 -102.0031 77.8898 178.5727 -0.3525 0.0684 -178.8569 -178.6176 0.4607 -0.1107 178.9676 0.1137 -179.7508 179.0235 -0.8411 -0.028 179.9619 -179.0893 0.9006 -0.2443 179.6199 -179.5948 0.2694 0.1999 -179.79 179.546 -0.4439 -175.7159 -55.0788 64.0385 4.9478 125.5849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:14,15,22,8,9,12,13,10,20,21,17,18,11,19,16,7,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)(11,12)(20,21)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:46SO1O1N2NCC3CCCC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s7;s6;s10;s11s12;s8;s9;s1;s16;s16;;s17s19;s18s19;s19;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443474 0.000000 1.452005 2.490780 0.000000 2.586082 3.010562 3.707716 0.000000 1.748542 2.604763 2.489793 1.372483 0.000000 4.969356 5.071091 6.142722 2.437107 3.736967 0.000000 3.824035 4.123123 4.825302 1.300770 2.350393 1.535407 0.000000 4.894988 4.726151 6.259619 2.811375 4.164471 1.551983 2.571130 0.000000 5.804656 6.192627 6.879061 3.320070 4.497319 1.558733 2.508755 2.545578 0.000000 4.635605 5.014703 5.302539 2.513260 2.950687 2.572633 1.511251 3.909414 3.235788 0.000000 6.094361 5.998348 7.209384 3.628141 4.798363 1.519743 2.507487 2.492767 2.473531 2.848267 0.000000 5.612271 5.645952 6.323696 3.571239 4.098011 3.024166 2.499308 4.256209 3.957721 1.534767 2.493821 0.000000 6.344974 6.230703 7.286436 4.032079 4.936412 2.531883 2.842082 3.636108 3.465530 2.509352 1.334938 1.498629 0.000000 4.789597 4.182371 6.171017 3.193916 4.351934 2.577632 3.143011 1.525208 3.929403 4.348511 2.984643 4.349195 3.796328 0.000000 5.385988 6.022838 6.395938 3.295659 4.288044 2.588893 3.020706 3.102892 1.524053 3.940800 3.870980 5.030665 4.822068 4.548262 0.000000 1.715000 2.603292 2.605232 3.085898 2.748636 5.171717 4.360367 4.839381 5.686964 5.457091 6.535774 6.595077 7.086699 5.051801 4.890433 0.000000 2.701936 3.795441 2.928872 4.194154 3.653908 6.260451 5.406169 6.038988 6.530399 6.363918 7.679424 7.639820 8.218965 6.400814 5.501264 1.401149 0.000000 2.704293 3.052783 3.890193 3.181922 3.431340 4.728296 4.330300 4.038231 5.226124 5.674734 6.116292 6.693848 6.886708 4.308161 4.446808 1.399343 2.424114 0.000000 4.517824 5.205928 5.203217 5.186097 5.255223 6.550268 6.242044 5.942900 6.554695 7.491616 8.041220 8.712830 8.907256 6.518943 5.329463 2.802839 2.426301 2.426004 0.000000 3.997789 4.950847 4.318480 5.122901 4.830140 6.874834 6.258551 6.513257 6.925778 7.322577 8.362321 8.632187 9.059246 7.031804 5.703153 2.422217 1.393030 2.799430 1.407841 0.000000 4.001842 4.408557 5.024479 4.332883 4.665721 5.513067 5.355690 4.713344 5.709274 6.732310 6.951524 7.806952 7.868709 5.195440 4.691071 2.423022 2.799531 1.396133 1.404322 2.430676 0.000000 6.009776 6.659204 6.651399 6.528334 6.688397 7.619340 7.489252 6.942715 7.427793 8.755188 9.106167 9.985253 10.070435 7.621026 6.108517 4.294819 3.788287 3.796863 1.492028 2.507871 2.517326 0.000000 4.354951 4.349917 5.736509 2.588145 3.850337 2.181041 2.794320 1.109319 2.795490 4.276214 3.454526 4.933779 4.545178 2.164470 2.758605 3.978303 5.109372 3.058220 4.843564 5.471035 3.624848 5.835154 0.000000 5.949997 5.763387 7.326135 3.872968 5.236151 2.178492 3.509591 1.107206 2.702180 4.727531 2.756920 4.947975 4.047111 2.164697 3.349950 5.736502 6.874367 4.786303 6.452550 7.186257 5.218595 7.270435 1.768518 0.000000 6.269133 6.755122 7.187133 3.769637 4.761915 2.184777 2.756975 3.498849 1.108186 2.930603 2.657751 3.638517 3.292757 4.741047 2.163567 6.318089 7.079228 6.050328 7.333254 7.552780 6.595890 8.228519 3.822906 3.697611 0.000000 6.726532 6.996436 7.875462 4.269086 5.519133 2.183966 3.468842 2.758383 1.107733 4.185014 2.681844 4.648097 3.829659 4.158713 2.162819 6.503834 7.365974 5.858798 7.095023 7.635607 6.190132 7.823186 3.137677 2.449380 1.764362 0.000000 4.256399 4.770969 4.646844 2.705422 2.583652 3.536488 2.185804 4.729158 4.174845 1.106941 3.914361 2.177697 3.459483 5.030570 4.615523 5.285507 6.079208 5.770382 7.533740 7.162380 6.903388 8.864221 4.942212 5.643976 3.860802 5.188961 0.000000 5.379172 5.928712 5.982488 3.185688 3.644543 2.841306 2.144593 4.334933 2.940306 1.110973 3.110317 2.181332 2.874913 5.063153 3.627802 5.988048 6.747246 6.181690 7.745149 7.586042 7.087688 8.907629 4.660044 4.994630 2.301975 3.875572 1.763779 0.000000 6.938024 6.752103 8.132141 4.503416 5.753674 2.200328 3.483012 2.686380 2.838484 3.926483 1.089962 3.490011 2.116200 3.181422 4.265669 7.235721 8.395650 6.639042 8.491382 8.964267 7.341116 9.445859 3.727541 2.506625 3.143446 2.597308 5.001301 4.085611 0.000000 6.451226 6.565384 6.997483 4.521241 4.879350 3.980538 3.454217 5.302571 4.674183 2.176187 3.322063 1.108014 2.154171 5.439366 5.758845 7.493380 8.452279 7.688874 9.629632 9.468777 8.794052 10.896784 5.977905 5.927812 4.125133 5.331731 2.551255 2.455251 4.218461 0.000000 5.300820 5.120436 5.978806 3.642086 4.003255 3.550391 2.865437 4.489550 4.742121 2.180480 3.082171 1.112118 2.134718 4.210838 5.721752 6.484096 7.601258 6.639290 8.810159 8.688647 7.860749 10.152806 5.149703 5.279974 4.593256 5.435402 2.459341 3.092891 4.025577 1.772668 0.000000 7.337207 7.125556 8.253133 5.096433 5.961768 3.525652 3.927664 4.491898 4.356121 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0.93525 0.20388 0.18175 0.23765 0.51425 0.26606 0.51538 0.29311 0.51562 0.27359 0.51450 0.27918 0.51735 0.27741 0.50836 0.24425 0.52013 0.24241 0.51256 0.26953 0.50832 0.26248 0.51956 0.26228 0.51045 0.22860 0.51487 0.25627 0.51584 0.27773 0.51367 0.24469 0.51532 0.26139 0.51489 0.27119 0.48149 0.20084 0.50773 0.20898 0.50847 0.21328 0.51759 0.23386 0.51822 0.22968 0.51287 0.25576 0.50907 0.25438 0.50816 0.25121 0.6245 -4.7862 2.7513 5.5558 -117.5526 -146.6283 -144.0766 17.6587 -0.9808 8.9939 18.5333 -10.5425 -7.9908 17.6587 -0.9808 8.9939 -39.6365 -86.3226 30.8162 33.3475 -34.3279 28.9614 6.2254 -20.7166 12.9194 2.9925 -6392.4498 -2678.0276 -1112.4084 159.3388 -206.0607 124.7653 69.7880 -77.2465 65.0326 -1528.5665 -1342.5332 -615.9822 47.2013 -12.6166 0.1381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:14,15,22,8,9,12,13,10,20,21,17,18,11,19,16,7,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)(11,12)(20,21)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:46SO1O1N2NCC3CCCC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s7;s6;s10;s11s12;s8;s9;s1;s16;s16;;s17s19;s18s19;s19;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629670 0.000000 1.628403 2.848141 0.000000 2.742042 3.137712 3.991401 0.000000 1.963281 2.968200 2.805644 1.381563 0.000000 5.086524 4.995406 6.392433 2.442717 3.749761 0.000000 3.970966 4.198341 5.079071 1.316968 2.369875 1.532894 0.000000 4.948622 4.486545 6.460702 2.819152 4.179497 1.563567 2.575996 0.000000 5.999768 6.178583 7.270416 3.330920 4.519256 1.584460 2.540508 2.567725 0.000000 4.765722 5.166513 5.486184 2.523820 2.948681 2.600660 1.521147 3.934346 3.313844 0.000000 6.181815 5.911935 7.371741 3.648857 4.819729 1.530065 2.500862 2.522164 2.502865 2.857368 0.000000 5.688314 5.730727 6.381835 3.614085 4.126957 3.075035 2.527809 4.297811 4.057639 1.553130 2.525330 0.000000 6.420865 6.206694 7.379947 4.072309 4.970848 2.570976 2.857202 3.674026 3.543249 2.527044 1.357285 1.516410 0.000000 4.748060 3.830312 6.212897 3.238227 4.394314 2.626574 3.180410 1.543755 3.986885 4.394755 3.059559 4.409969 3.863008 0.000000 5.714203 6.102124 7.005657 3.401499 4.431749 2.648896 3.169555 3.089066 1.543699 4.156187 3.927189 5.232704 4.957608 4.574854 0.000000 1.872664 2.841326 2.872701 3.423226 2.965160 5.574589 4.729834 5.236135 6.106511 5.767369 6.933185 6.916798 7.459947 5.388004 5.362189 0.000000 2.822874 4.095331 3.157449 4.362624 3.651822 6.556928 5.608102 6.402997 6.871681 6.457839 7.949270 7.748216 8.422870 6.703982 5.962901 1.404478 0.000000 2.818438 3.096693 4.108254 3.734564 3.778300 5.432875 4.959846 4.745689 5.917919 6.242187 6.828780 7.300117 7.568284 4.924475 5.090683 1.402286 2.474580 0.000000 4.669782 5.398854 5.442451 5.598486 5.427410 7.238020 6.760956 6.723243 7.273306 7.911335 8.740600 9.195116 9.529975 7.210545 6.046806 2.797368 2.467773 2.467632 0.000000 4.131763 5.218225 4.545134 5.364651 4.862205 7.317533 6.562219 7.052722 7.410065 7.507328 8.790015 8.853767 9.406594 7.501983 6.271094 2.407256 1.410337 2.836076 1.422036 0.000000 4.131207 4.489712 5.244870 4.875605 4.958702 6.343930 6.025997 5.612321 6.547027 7.326524 7.805463 8.471027 8.660858 5.987909 5.458944 2.407812 2.836244 1.413370 1.418931 2.445051 0.000000 6.187364 6.866066 6.908220 6.972094 6.874112 8.404674 8.063629 7.844344 8.250943 9.227640 9.923621 10.541915 10.798291 8.433000 6.891364 4.315062 3.853695 3.859617 1.517734 2.550068 2.555525 0.000000 4.433904 4.128023 6.007194 2.581324 3.855718 2.179967 2.794978 1.104012 2.798782 4.292968 3.470844 4.967170 4.574720 2.168372 2.724111 4.384080 5.519197 3.775723 5.650394 6.054444 4.544570 6.744364 0.000000 6.015752 5.499934 7.550421 3.876919 5.249882 2.166805 3.501025 1.110142 2.693100 4.739502 2.757437 4.972394 4.060782 2.184111 3.270285 6.152937 7.294169 5.508421 7.336439 7.810596 6.198917 8.318385 1.782008 0.000000 6.401578 6.750072 7.497433 3.705776 4.694119 2.199640 2.730425 3.519295 1.108014 2.970119 2.727959 3.747745 3.414531 4.806039 2.181013 6.629630 7.261566 6.638379 7.884351 7.858271 7.293983 8.874284 3.797616 3.713088 0.000000 6.933480 6.944269 8.271536 4.296502 5.554033 2.186668 3.476056 2.814839 1.109223 4.202422 2.632738 4.662020 3.810728 4.224572 2.181917 6.994731 7.815395 6.645123 7.996142 8.272895 7.192044 8.877988 3.212633 2.484606 1.771153 0.000000 4.379946 5.018632 4.799369 2.705985 2.567855 3.556228 2.195062 4.743209 4.237597 1.105752 3.926928 2.201298 3.484613 5.066927 4.831083 5.518427 6.062329 6.226983 7.797552 7.207647 7.346812 9.159076 4.945356 5.648518 3.870210 5.203998 0.000000 5.569655 6.102431 6.273401 3.194999 3.650001 2.854795 2.146517 4.357863 3.015954 1.108245 3.082842 2.172757 2.855868 5.104757 3.870075 6.336699 6.891753 6.783355 8.214900 7.820244 7.727328 9.432873 4.683620 5.000297 2.337404 3.879890 1.771357 0.000000 7.044215 6.634573 8.321425 4.547153 5.798072 2.226330 3.494648 2.750190 2.857134 3.943994 1.100093 3.520240 2.127531 3.292729 4.279006 7.676087 8.739021 7.402169 9.298570 9.487791 8.289610 10.399155 3.777444 2.539040 3.217490 2.533299 5.022686 4.060826 0.000000 6.538254 6.697256 7.051355 4.555969 4.902045 4.021414 3.474425 5.339937 4.764439 2.187950 3.343067 1.107308 2.165062 5.500665 5.963620 7.795399 8.518485 8.273389 10.067185 9.637842 9.426357 11.403326 6.005982 5.946728 4.232407 5.326914 2.577839 2.435451 4.232640 0.000000 5.328470 5.205905 5.926943 3.704219 4.049993 3.609188 2.907177 4.537512 4.841287 2.196263 3.131571 1.109712 2.162679 4.278346 5.918227 6.773269 7.673439 7.202058 9.244252 8.870141 8.472766 10.657188 5.189154 5.313025 4.691549 5.459334 2.483053 3.086474 4.079950 1.773347 0.000000 7.412775 7.094251 8.328228 5.149971 6.019288 3.554173 3.953577 4.513859 4.417347 3.514433 2.126788 2.245393 1.098308 4.558811 5.900508 8.513833 9.500185 8.594672 10.599694 10.495075 9.694866 11.861891 5.496960 4.734749 4.241404 4.485108 4.395010 3.753628 2.443563 2.498324 2.715814 0.000000 3.777361 2.798889 5.184324 2.694978 3.620378 2.956603 2.942525 2.198085 4.401652 4.113027 3.538659 4.242087 4.080009 1.103564 4.858593 4.652717 5.981423 4.386499 6.772792 6.911773 5.608724 8.102437 2.491042 3.106099 5.111639 4.871532 4.569544 4.977895 4.039412 5.341043 3.921292 4.863837 0.000000 5.511924 4.560713 6.856827 3.887603 5.005854 2.871300 3.516464 2.205914 4.301101 4.436745 2.708397 4.066481 3.315610 1.105326 5.189574 6.356966 7.655578 5.989685 8.288981 8.521894 7.084401 9.525771 3.101345 2.588870 4.986852 4.410238 5.184254 5.152489 2.818898 5.093831 3.887532 3.802852 1.793028 0.000000 5.196020 4.081458 6.712132 4.075242 5.174910 3.567792 4.198423 2.187266 4.748986 5.478942 4.023465 5.508044 4.894979 1.106035 5.150500 5.629733 6.993039 4.930892 7.204224 7.669810 5.877920 8.338526 2.532751 2.481371 5.673544 4.854079 6.120252 6.167262 4.051709 6.594342 5.332404 5.506319 1.780403 1.786192 0.000000 4.869715 5.487925 6.061670 2.765034 3.563669 2.880345 2.833889 3.384957 2.202191 3.804344 4.291623 5.099964 5.140485 4.696402 1.104131 4.487766 4.980683 4.430544 5.326354 5.367841 4.868177 6.284525 2.846323 3.872545 2.600029 3.109179 4.257490 3.613898 4.864595 5.830433 5.694897 6.171897 4.724887 5.397835 5.328107 0.000000 5.766211 5.963285 7.191740 3.708347 4.813836 2.987964 3.696369 2.838408 2.207150 4.914315 4.302587 5.888847 5.479425 4.302354 1.104111 5.222465 5.933270 4.669712 5.648838 6.111444 4.910120 6.412085 2.261495 2.855762 3.107956 2.511163 5.594963 4.794490 4.489359 6.725057 6.458384 6.394329 4.685003 5.039700 4.655523 1.782312 0.000000 6.643385 7.145996 7.848997 4.394462 5.300741 3.588647 4.100921 4.122788 2.185549 4.862390 4.688388 5.957326 5.670463 5.637262 1.105826 6.160086 6.582482 5.913113 6.515051 6.740898 6.096690 7.182678 3.786372 4.144000 2.461901 2.554202 5.509063 4.354902 4.950011 6.556999 6.747846 6.547339 5.958936 6.200222 6.187000 1.789224 1.782673 0.000000 2.419318 3.315497 2.767023 2.090876 1.047922 4.168151 2.669124 4.772362 5.054307 2.736717 4.964070 3.732449 4.825746 4.810723 5.198832 3.796253 4.386284 4.708618 6.362970 5.681938 5.933469 7.823831 4.641484 5.851034 5.070513 6.080103 2.059145 3.555658 6.011252 4.380561 3.509208 5.800482 3.975018 5.233871 5.672398 4.380748 5.678739 6.038012 0.000000 2.933260 4.418977 2.709034 4.626068 3.632253 6.946247 5.811075 6.987586 7.293518 6.424507 8.258764 7.721529 8.571992 7.246729 6.491319 2.175487 1.094545 3.456645 3.468616 2.194999 3.930435 4.743574 6.200714 7.942352 7.540950 8.305582 5.856347 6.858142 9.135543 8.390202 7.612598 9.637197 6.441869 8.116543 7.647579 5.440023 6.620425 7.080463 4.152464 0.000000 2.923361 2.628354 4.410097 3.528615 3.849658 4.956400 4.659888 4.046443 5.635205 6.035718 6.253575 6.909692 7.032121 4.021612 5.019210 2.171537 3.455636 1.094442 3.469206 3.930107 2.199675 4.753247 3.160353 4.788640 6.451922 6.264952 6.149097 6.662779 6.748891 7.945020 6.753000 8.004351 3.528861 5.094443 3.912853 4.526021 4.505237 5.952188 4.728777 4.342958 0.000000 4.991149 6.193143 5.140617 6.232846 5.620595 8.196740 7.385468 8.037659 8.182832 8.211989 9.667611 9.614825 10.242315 8.543508 6.990625 3.403856 2.168490 3.932357 2.181878 1.096288 3.439109 2.751022 7.046439 8.786622 8.541517 9.066127 7.835246 8.448176 10.392104 10.329371 9.663741 11.337240 7.945192 9.547859 8.745946 6.059376 6.907272 7.338597 6.365829 2.524577 5.026338 0.000000 4.989076 5.076729 6.212227 5.469847 5.766366 6.595922 6.520063 5.669845 6.745827 7.913694 8.023373 8.978350 8.994785 6.054748 5.648037 3.403533 3.931987 2.170801 2.178669 3.439127 1.095744 2.761174 4.602336 6.085905 7.596861 7.241463 8.059199 8.291941 8.371793 9.973748 9.005238 9.988027 5.839770 7.159160 5.772282 5.252915 4.913798 6.254327 6.759398 5.026144 2.530499 4.346039 0.000000 6.678168 7.142144 7.579400 7.254727 7.349161 8.436579 8.288124 7.723448 8.252811 9.554551 9.934076 10.802488 10.908857 8.322911 6.891083 4.835864 4.646832 4.073702 2.180725 3.471167 2.662842 1.102869 6.622475 8.071207 8.972829 8.759344 9.603314 9.755949 10.300561 11.710841 10.936573 11.941874 8.112481 9.422576 8.109878 6.441514 6.259740 7.174909 8.342266 5.623427 4.781678 3.821258 2.407493 0.000000 6.675089 7.516029 7.335489 7.214425 7.101850 8.569729 8.222529 8.169009 8.231769 9.297753 10.099445 10.688183 10.967738 8.917764 6.791955 4.828427 4.187287 4.531680 2.177626 2.840356 3.318628 1.105551 7.080002 8.614609 8.761892 8.867177 9.222016 9.379767 10.587126 11.485689 10.899849 12.040636 8.624257 9.988864 8.915894 6.178872 6.415079 6.923871 8.045272 4.955293 5.462162 2.750580 3.578338 1.785700 0.000000 6.653038 7.331379 7.190821 7.773162 7.546392 9.351015 8.926709 8.767107 9.277575 10.059243 10.861192 11.365232 11.689595 9.241830 7.947694 4.818511 4.221595 4.482019 2.175350 2.896677 3.257673 1.106249 7.674420 9.282120 9.888864 9.930922 9.911995 10.315784 11.365788 12.223186 11.411562 12.756418 8.837303 10.336910 9.112048 7.296423 7.481533 8.261497 8.441523 5.004133 5.388508 2.858332 3.483103 1.784144 1.778592 0.000000 0.4036957 0.1538093 0.1327922 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 14817 LenP2D= 45457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.37D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1317.86986676503 -1317.76444649420 0.105420270829 -1318.34152548426 -0.577078990068 -1318.36191974210 -0.020394257839 -1318.60203067621 -0.240110934105 -1318.62301152360 -0.020980847394 -1318.62765242229 -0.004640898688 -1318.62810672645 -0.000454304160 -1318.62815994584 -0.000053219386 -1318.62816364699 -0.000003701152 -1318.62783498107 0.000328665921 -1318.62784023692 -0.000005255850 -1318.62783828957 0.000001947348 -1318.62784074761 -0.000002458035 -1318.62784077038 -0.000000022778 -1318.62784077288 -0.000000002498 -1318.62784077319 -0.000000000307 -1318.62784077324 -0.000000000047 -1318.62784077323 0.000000000010 -1318.62784077 19 1.314918549572e+03 -7.245263738595e+03 2.533316922249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45699103e-01 -1.88302286e+00 1.08243694e+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 42 43 44 45 46 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023366564 -0.077123323 0.071521747 0.056070561 0.014608232 -0.181752334 -0.074253388 0.140488392 0.084650301 -0.003940500 -0.008269205 -0.004731759 0.033607092 -0.017591402 0.020415841 -0.000998212 0.001901930 -0.001576534 0.009228639 -0.005724551 -0.000915367 -0.007927452 -0.002926967 0.002540446 0.004588535 -0.004285235 0.005790218 -0.006866600 0.003654975 0.008294912 -0.010807628 -0.012590435 -0.002283166 0.002487494 0.010824660 0.001003326 0.014299889 0.013256147 0.002284918 -0.002495493 0.006189494 -0.004042595 -0.006274461 -0.000541223 0.002657745 -0.033483670 -0.052932198 0.007573109 -0.001568937 0.017425700 0.010854303 0.015327681 -0.000401179 -0.012807420 -0.003433909 -0.005695794 0.000820949 0.000055629 -0.000727316 -0.001289390 0.000291867 0.000786988 -0.000506800 -0.008039453 -0.010663039 0.000886986 0.002768303 0.001317856 -0.000678940 0.002807898 -0.001312182 0.001306893 0.000058258 -0.000011986 -0.000061037 0.000983397 -0.000192426 -0.001706930 0.000447452 0.000808875 0.000275980 0.001560762 0.000478982 -0.001990589 0.004600825 -0.004576315 -0.002286979 0.000074142 -0.000279290 -0.000302326 -0.000212572 0.000404924 0.001531108 0.005847584 -0.003315266 -0.003100473 -0.001928227 0.002123718 0.001083648 0.006314456 -0.000431051 -0.001282006 -0.002871908 -0.003694211 -0.005797516 -0.001382903 0.003519234 0.001434159 -0.002871248 -0.002730255 -0.003194601 0.000392744 -0.004919373 0.004815235 -0.010127994 0.005978117 -0.000843507 0.001796747 0.000228081 -0.001205659 -0.001855653 0.001912112 0.001019895 -0.003928206 0.000277537 0.002919628 0.000665539 -0.004025646 -0.002184407 0.002384851 -0.001666422 -0.002320722 -0.001030391 -0.000383940 0.003757150 -0.003728106 0.000824274 -0.000577442 0.181752334 0.025436579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1318.70367292489 -1318.70368764420 -0.000014719315 -1318.70368487086 0.000002773347 -1318.70368785157 -0.000002980711 -1318.70368804071 -0.000000189146 -1318.70368805455 -0.000000013836 -1318.70368805645 -0.000000001898 -1318.70368805667 -0.000000000220 -1318.70368805666 0.000000000007 -1318.70368805668 -0.000000000016 -1318.70368806 10 1.312950776791e+03 -7.087752384142e+03 2.456264820548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /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 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 -88.288343 -18.765690 -18.764391 -14.059846 -14.036808 -9.957997 -9.951267 -9.940073 -9.934164 -9.933260 -9.926206 -9.926028 -9.921899 -9.917431 -9.912537 -9.907396 -9.903860 -9.901005 -9.899081 -9.885292 -9.879031 -9.863296 -7.880220 -5.900222 -5.898212 -5.897207 -0.971854 -0.923998 -0.877696 -0.807066 -0.787301 -0.736669 -0.727327 -0.720776 -0.700163 -0.672623 -0.663698 -0.656919 -0.629296 -0.605590 -0.577562 -0.573811 -0.552787 -0.540101 -0.535263 -0.513442 -0.491843 -0.482310 -0.448443 -0.440816 -0.439582 -0.424820 -0.417712 -0.405662 -0.404531 -0.401122 -0.398642 -0.392164 -0.389643 -0.388646 -0.376522 -0.361874 -0.356225 -0.354478 -0.350007 -0.340311 -0.335863 -0.334638 -0.327497 -0.321783 -0.321311 -0.315367 -0.300226 -0.293113 -0.284213 -0.280171 -0.269577 -0.261956 -0.249864 -0.249607 -0.241335 -0.240290 -0.237038 -0.222532 -0.216322 -0.203113 -0.101984 -0.075176 -0.059253 -0.042056 -0.021952 -0.020440 0.007699 0.018951 0.051928 0.076201 0.080397 0.084712 0.097754 0.099863 0.105785 0.109718 0.112156 0.119541 0.121888 0.124630 0.132410 0.136136 0.140445 0.144142 0.145594 0.150862 0.153472 0.161723 0.162805 0.166384 0.167328 0.171185 0.177428 0.182911 0.186231 0.188857 0.191203 0.197995 0.202879 0.210926 0.212215 0.217991 0.221063 0.227456 0.235003 0.249589 0.254763 0.260157 0.263963 0.271542 0.272632 0.278691 0.283877 0.286703 0.302066 0.306760 0.309165 0.315490 0.324512 0.332015 0.336671 0.338072 0.346518 0.349153 0.352527 0.354689 0.364452 0.371078 0.377133 0.382795 0.387087 0.392873 0.394662 0.397318 0.404821 0.408257 0.413940 0.418387 0.432586 0.435369 0.442637 0.447931 0.461033 0.465160 0.478204 0.481986 0.489400 0.491304 0.515562 0.521993 0.525387 0.536803 0.543282 0.553361 0.572031 0.579764 0.590083 0.593466 0.605592 0.614837 0.623664 0.627361 0.640709 0.647024 0.658236 0.667055 0.678549 0.687870 0.712364 0.718297 0.735770 0.746872 0.760202 0.764202 0.798460 0.808654 0.839464 0.846339 0.864024 0.879424 0.884343 0.908269 0.921877 0.929585 0.940385 0.941939 0.955777 0.976211 0.989751 0.997359 1.002404 1.014485 1.018484 1.031637 1.044059 1.054942 1.070188 1.080102 1.088829 1.091304 1.104961 1.114822 1.141837 1.145868 1.155165 1.163714 1.169939 1.175113 1.210490 1.214042 1.237649 1.251602 1.259844 1.267310 1.305343 1.350805 1.366885 1.401168 1.429294 1.445699 1.465785 1.468116 1.527544 1.573692 5.080515 5.090355 5.147804 7.407675 22.274355 22.400193 22.512923 22.528096 22.554682 22.562288 22.596919 22.607041 22.616262 22.638124 22.646583 22.674634 22.684303 22.691150 22.715425 22.731010 22.763790 31.416673 31.542559 41.433872 41.446632 191.648935 121.097889 29.118875 29.118936 22.047869 22.045307 15.953199 15.955260 15.956775 15.954538 15.954535 15.954882 15.955075 15.958376 15.956333 15.957840 15.955934 15.956268 15.955395 15.958009 15.957664 15.957167 15.956877 18.406052 17.468040 17.474314 17.476268 2.506960 2.132877 2.856465 1.537167 1.562822 1.812904 1.645522 1.443395 1.624136 1.423293 1.814138 1.596630 1.515754 2.175096 1.433986 1.464399 1.517870 1.395873 1.546256 1.384038 1.335005 1.516446 1.659061 1.362122 1.258356 1.657420 1.169479 1.130793 1.430323 1.217179 1.179751 1.976572 0.995620 1.399029 1.164220 1.112481 1.191146 1.252389 1.181212 1.066344 1.498945 1.254439 1.347563 1.231639 1.272171 1.251743 1.126147 1.290904 1.293804 1.250417 1.287094 2.006564 1.448207 1.781091 1.567631 2.075086 2.265731 1.924600 1.272973 1.876434 2.923849 2.141814 1.407670 1.961910 2.356145 1.575435 2.753123 2.905164 1.395016 1.613365 1.168948 1.184191 1.183949 1.234866 1.140682 1.116079 1.302717 1.236483 1.124117 1.156987 1.217050 1.655042 1.138783 1.135725 1.283990 1.151368 1.229202 1.413172 1.352089 1.160076 0.979405 1.116403 1.233515 1.173124 0.915737 1.300149 1.348640 1.282702 1.287172 1.139559 1.385913 1.248891 1.277376 1.546174 1.442988 1.220168 1.229575 1.348643 1.283086 1.297270 1.352678 1.423926 1.449634 1.380764 1.478158 1.515373 1.418473 1.679622 1.917328 1.554889 1.453391 1.874222 1.731457 1.875263 1.607407 1.835076 1.882318 1.838135 1.687675 1.743602 1.763950 2.307966 2.143951 1.796954 2.095046 1.858381 2.006975 2.139501 2.126368 1.952420 2.417407 2.168347 2.453553 1.993976 2.055583 2.356628 2.115514 2.152691 2.125165 2.130308 2.259997 2.658438 2.614344 1.940017 1.725548 2.370436 2.015680 2.171212 3.358256 2.609107 2.118063 2.217385 2.255148 2.354761 2.142120 2.317529 2.222802 2.249564 2.355119 2.372333 2.363727 2.117667 2.395875 2.346921 2.616175 2.605086 2.657284 2.666115 2.856721 3.080445 2.770052 2.988811 2.910831 2.950368 2.947622 2.909649 2.883955 2.996453 3.059594 3.042267 2.926586 3.082998 2.910169 3.049748 2.963978 2.628110 3.020845 2.737301 2.709914 2.850552 2.652062 2.621171 2.740168 2.785002 2.710495 2.683523 2.728859 2.771719 2.756495 2.726101 2.867980 2.833115 2.573483 2.653079 3.283354 2.814544 3.011694 3.161183 3.982493 3.017151 3.108341 3.512076 4.068899 4.547573 13.884162 13.815337 13.880369 29.744194 57.407983 57.410260 57.411573 57.407668 57.407808 57.410597 57.402715 57.406111 57.397462 57.383850 57.382979 57.387044 57.394385 57.392538 57.396608 57.391833 57.383819 80.079869 80.059074 105.854875 105.853116 495.408161 1.312950776791D+03 PT10026S 2018-04-22T04:02:31.000+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 42 43 44 45 46 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.125932 -0.518090 -0.578347 0.051672 -0.642229 0.282712 0.065381 -0.440429 -0.424021 -0.587202 -0.232333 -0.415154 -0.241783 -0.742954 -0.721445 -0.101571 -0.258378 -0.157312 0.487030 -0.342920 -0.438764 -0.816957 0.219688 0.191511 0.210788 0.206320 0.205247 0.247382 0.237454 0.217904 0.229202 0.218159 0.260945 0.228857 0.206429 0.241640 0.223293 0.213919 0.317672 0.283290 0.278248 0.248550 0.252104 0.231373 0.236558 0.240628 0.00000 -9.95800 -9.95127 -9.94007 -9.93416 -9.93326 -9.92621 -9.92603 -9.92190 -9.91743 -9.91254 -9.90740 -9.90386 -9.90100 -9.89908 -9.88529 -9.87903 -9.86330 -7.88022 -5.90022 -5.89821 -5.89721 -0.97185 -0.92400 -0.87770 -0.80707 -0.78730 -0.73667 -0.72733 -0.72078 -0.70016 -0.67262 -0.66370 -0.65692 -0.62930 -0.60559 -0.57756 -0.57381 -0.55279 -0.54010 -0.53526 -0.51344 -0.49184 -0.48231 -0.44844 -0.44082 -0.43958 -0.42482 -0.41771 -0.40566 -0.40453 -0.40112 -0.39864 -0.39216 -0.38964 -0.38865 -0.37652 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74109 1.22729 0.97875 1.00405 1.15164 0.59126 1.79763 1.79683 1.79568 0.20971 0.20858 0.20899 0.70015 0.70347 0.68585 0.50546 0.38418 0.36152 1.13288 0.85889 0.98124 1.01701 1.16862 1.22575 0.86045 0.47230 0.49783 0.30579 1.13287 0.85888 0.98067 1.01613 1.16921 0.91909 1.16988 0.47642 0.33929 0.47841 1.15978 0.83019 0.88654 0.76784 0.97515 0.95356 0.97195 0.08856 0.09697 0.27582 1.15983 0.83042 0.86698 0.91177 0.98221 0.91942 0.98566 0.28360 0.12960 0.41713 1.17436 0.81387 0.72585 0.56533 0.86451 0.85234 0.86808 -0.05673 -0.04842 -0.03056 1.17445 0.81396 0.76098 0.43102 0.83635 0.87903 0.81492 -0.00503 0.05503 0.17053 1.17430 0.81417 0.72379 0.65838 0.92282 0.88398 0.84524 0.17787 0.15742 0.06609 1.17435 0.81413 0.72535 0.64468 0.88096 0.87365 0.88035 0.11483 0.14911 0.15934 1.17423 0.81417 0.71959 0.67098 0.88234 0.90359 0.89744 0.14328 0.20502 0.17598 1.17445 0.81401 0.75159 0.50458 0.87996 0.91616 0.78601 0.06011 0.09773 0.23718 1.17428 0.81425 0.72544 0.64749 0.86606 0.89857 0.90421 0.06531 0.15555 0.16623 1.17444 0.81416 0.74944 0.53185 0.91724 0.88253 0.78607 0.13105 0.03641 0.21169 1.17422 0.81432 0.72058 0.71180 0.92598 0.90960 0.87579 0.22975 0.20494 0.16251 1.17423 0.81436 0.72277 0.69916 0.87493 0.91835 0.91631 0.14471 0.23035 0.22222 1.17444 0.81391 0.75152 0.57877 0.82798 0.84317 0.90577 0.06693 0.00460 0.07167 1.17439 0.81404 0.75618 0.53973 0.84406 0.92304 0.84563 0.04942 0.16884 0.12927 1.17440 0.81402 0.75775 0.53871 0.87735 0.86702 0.86533 0.16499 -0.01844 0.18461 1.17446 0.81405 0.76313 0.38609 0.84587 0.87593 0.83697 -0.00955 -0.10610 -0.03507 1.17439 0.81407 0.75264 0.55286 0.86958 0.87894 0.86263 0.19328 0.03370 0.20078 1.17440 0.81405 0.75376 0.55037 0.85254 0.90019 0.85571 0.11432 0.21350 0.16855 1.17419 0.81433 0.72335 0.73419 0.90295 0.89864 0.93309 0.18960 0.19164 0.23800 0.51435 0.25214 0.51443 0.30166 0.51543 0.27674 0.51363 0.27834 0.51484 0.26640 0.50842 0.24430 0.51563 0.25693 0.51223 0.26824 0.50936 0.26108 0.51513 0.27243 0.50795 0.22573 0.51111 0.27121 0.51129 0.28566 0.50996 0.24163 0.51249 0.26415 0.51046 0.28004 0.48787 0.22447 0.50751 0.21080 0.50626 0.20876 0.51417 0.24362 0.51475 0.24157 0.51077 0.26060 0.50708 0.25764 0.50631 0.25438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.947894 -0.520753 -0.540866 -0.006355 -0.486616 0.271360 0.068764 -0.424055 -0.416755 -0.586617 -0.221781 -0.417385 -0.234881 -0.729488 -0.717380 -0.038751 -0.244615 -0.225733 0.454211 -0.332858 -0.397398 -0.799972 0.233513 0.183916 0.207828 0.208026 0.218761 0.247282 0.227435 0.219530 0.229563 0.212440 0.266313 0.217685 0.203047 0.248408 0.223359 0.209503 0.287654 0.281687 0.284980 0.242209 0.243680 0.228623 0.235277 0.239312 0.00000 1.92025319e-01 -1.74214120e+00 1.27167100e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4881 -4.4281 3.2323 5.5040 -113.8342 -145.5471 -144.8208 17.5456 -1.4984 10.0477 20.8999 -10.8131 -10.0868 17.5456 -1.4984 10.0477 -43.9546 -71.0966 48.8176 34.7736 -39.0997 40.6058 2.8358 -19.0513 19.9246 -2.3820 -7336.0319 -2621.7813 -1240.7584 168.3802 -282.7244 82.5208 124.5950 -119.9941 114.4930 -1673.8449 -1526.3611 -613.3304 81.5296 -34.4530 -14.0038 0 -1318.7036881 5.352E-9 3.521E-5 15.5385436,-8.0392771,-7.4992665,13.0447253,-1.1140166,7.470248 C01 [X(C17H24N2O2S1)] 0.1920253 -1.7421412 1.271671 @ -0.000065869 0.000155809 0.000029379 0.000013920 -0.000038956 -0.000028016 -0.000001738 -0.000030944 0.000001180 0.000161484 -0.000047505 0.000087765 0.000018318 -0.000104471 -0.000045769 -0.000019957 -0.000047650 0.000016398 -0.000120741 -0.000099294 -0.000122423 -0.000007038 0.000048618 -0.000008269 -0.000016269 0.000043167 -0.000010824 0.000061820 0.000041931 0.000037818 0.000047257 0.000040173 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-0.000003502 -0.000010445 0.000020196 -0.000016804 0.000093135 -0.000006265 0.000008466 0.000004458 -0.000001231 -0.000007530 0.000002925 0.000001247 -0.000008628 0.000000950 0.000009088 -0.000001504 -0.000005671 -0.000001995 -0.000001044 -0.000009348 -0.000007978 -0.000003094 -0.000006336 0.000019197 -0.000018931 0.000004241 0.000007861 296.2590999999998 AuxInfo=1/0/N:14,15,22,8,9,12,13,10,20,21,17,18,11,19,16,7,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)(11,12)(20,21)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:46SO1O1N2NCC3CCCC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s7;s6;s10;s11s12;s8;s9;s1;s16;s16;;s17s19;s18s19;s19;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000296851 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2590999999998 0 1 AuxInfo=1/0/N:14,15,22,8,9,12,13,10,20,21,17,18,11,19,16,7,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)(11,12)(20,21)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:46SO1O1N2NCC3CCCC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s7;s6;s10;s11s12;s8;s9;s1;s16;s16;;s17s19;s18s19;s19;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3616.inp" -scrdir="/scratch/" chk=000296851-Freq.chk nprocshared=4 mem=3GB #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 000296851 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000452 0.000105 0.085482 0.025444 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.716832e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1999.8330542048 276 636 276 86 86 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 46 46 46 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 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:14,15,22,8,9,12,13,10,20,21,17,18,11,19,16,7,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)(11,12)(20,21)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:46SO1O1N2NCC3CCCC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s7;s6;s10;s11s12;s8;s9;s1;s16;s16;;s17s19;s18s19;s19;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629669 0.000000 1.628404 2.848141 0.000000 2.742043 3.137712 3.991401 0.000000 1.963282 2.968200 2.805645 1.381563 0.000000 5.086524 4.995406 6.392433 2.442717 3.749761 0.000000 3.970966 4.198340 5.079071 1.316967 2.369875 1.532894 0.000000 4.948622 4.486544 6.460703 2.819153 4.179497 1.563567 2.575996 0.000000 5.999769 6.178582 7.270416 3.330919 4.519256 1.584459 2.540508 2.567725 0.000000 4.765722 5.166512 5.486184 2.523819 2.948680 2.600661 1.521147 3.934346 3.313843 0.000000 6.181816 5.911935 7.371742 3.648857 4.819729 1.530065 2.500862 2.522164 2.502865 2.857368 0.000000 5.688315 5.730727 6.381835 3.614085 4.126957 3.075035 2.527809 4.297811 4.057640 1.553131 2.525330 0.000000 6.420865 6.206694 7.379948 4.072309 4.970848 2.570976 2.857202 3.674026 3.543249 2.527044 1.357285 1.516410 0.000000 4.748060 3.830311 6.212898 3.238227 4.394314 2.626574 3.180410 1.543755 3.986885 4.394755 3.059559 4.409970 3.863008 0.000000 5.714203 6.102123 7.005657 3.401499 4.431748 2.648896 3.169556 3.089066 1.543699 4.156186 3.927189 5.232704 4.957608 4.574854 0.000000 1.872664 2.841325 2.872702 3.423226 2.965160 5.574588 4.729833 5.236134 6.106510 5.767368 6.933185 6.916798 7.459947 5.388003 5.362188 0.000000 2.822874 4.095331 3.157449 4.362625 3.651822 6.556928 5.608102 6.402997 6.871680 6.457838 7.949270 7.748216 8.422870 6.703982 5.962901 1.404479 0.000000 2.818438 3.096692 4.108254 3.734564 3.778300 5.432875 4.959846 4.745689 5.917919 6.242187 6.828780 7.300117 7.568284 4.924475 5.090683 1.402286 2.474580 0.000000 4.669782 5.398854 5.442452 5.598486 5.427411 7.238020 6.760956 6.723243 7.273306 7.911335 8.740601 9.195117 9.529975 7.210546 6.046806 2.797369 2.467774 2.467633 0.000000 4.131764 5.218225 4.545134 5.364651 4.862205 7.317533 6.562220 7.052722 7.410064 7.507328 8.790015 8.853767 9.406594 7.501984 6.271095 2.407257 1.410338 2.836076 1.422036 0.000000 4.131207 4.489712 5.244870 4.875606 4.958703 6.343930 6.025997 5.612321 6.547027 7.326524 7.805463 8.471028 8.660858 5.987909 5.458944 2.407812 2.836244 1.413371 1.418932 2.445051 0.000000 6.187364 6.866066 6.908220 6.972094 6.874113 8.404674 8.063629 7.844343 8.250943 9.227640 9.923621 10.541916 10.798291 8.433000 6.891364 4.315062 3.853696 3.859617 1.517734 2.550068 2.555525 0.000000 4.433904 4.128022 6.007194 2.581324 3.855718 2.179967 2.794978 1.104012 2.798782 4.292968 3.470844 4.967170 4.574720 2.168373 2.724111 4.384079 5.519196 3.775722 5.650394 6.054444 4.544570 6.744364 0.000000 6.015752 5.499933 7.550421 3.876919 5.249882 2.166804 3.501025 1.110142 2.693100 4.739502 2.757438 4.972394 4.060782 2.184111 3.270285 6.152936 7.294169 5.508420 7.336440 7.810596 6.198916 8.318385 1.782008 0.000000 6.401578 6.750071 7.497433 3.705775 4.694118 2.199640 2.730424 3.519295 1.108014 2.970118 2.727958 3.747745 3.414530 4.806039 2.181013 6.629629 7.261566 6.638378 7.884352 7.858271 7.293983 8.874285 3.797616 3.713087 0.000000 6.933481 6.944269 8.271536 4.296503 5.554033 2.186668 3.476056 2.814839 1.109223 4.202422 2.632738 4.662021 3.810729 4.224573 2.181916 6.994731 7.815395 6.645123 7.996142 8.272895 7.192044 8.877988 3.212634 2.484606 1.771153 0.000000 4.379947 5.018632 4.799369 2.705985 2.567855 3.556229 2.195062 4.743209 4.237597 1.105752 3.926929 2.201298 3.484613 5.066927 4.831084 5.518427 6.062329 6.226983 7.797553 7.207648 7.346813 9.159077 4.945356 5.648518 3.870210 5.203999 0.000000 5.569655 6.102430 6.273401 3.194998 3.650000 2.854795 2.146517 4.357863 3.015953 1.108245 3.082842 2.172758 2.855868 5.104757 3.870074 6.336698 6.891752 6.783354 8.214900 7.820243 7.727328 9.432872 4.683620 5.000296 2.337403 3.879890 1.771358 0.000000 7.044215 6.634573 8.321426 4.547153 5.798071 2.226330 3.494648 2.750191 2.857133 3.943994 1.100093 3.520240 2.127531 3.292730 4.279006 7.676087 8.739021 7.402169 9.298570 9.487791 8.289611 10.399155 3.777445 2.539041 3.217489 2.533299 5.022686 4.060825 0.000000 6.538254 6.697256 7.051356 4.555969 4.902045 4.021414 3.474424 5.339937 4.764439 2.187951 3.343067 1.107308 2.165062 5.500665 5.963620 7.795399 8.518485 8.273388 10.067186 9.637843 9.426357 11.403327 6.005982 5.946727 4.232406 5.326914 2.577839 2.435451 4.232639 0.000000 5.328471 5.205905 5.926944 3.704220 4.049993 3.609189 2.907176 4.537512 4.841287 2.196263 3.131571 1.109712 2.162679 4.278346 5.918227 6.773269 7.673439 7.202058 9.244253 8.870142 8.472767 10.657188 5.189154 5.313026 4.691549 5.459335 2.483053 3.086474 4.079950 1.773347 0.000000 7.412776 7.094251 8.328228 5.149971 6.019288 3.554174 3.953577 4.513860 4.417347 3.514433 2.126788 2.245393 1.098309 4.558811 5.900509 8.513833 9.500185 8.594672 10.599695 10.495076 9.694867 11.861892 5.496960 4.734749 4.241404 4.485109 4.395010 3.753628 2.443563 2.498324 2.715814 0.000000 3.777361 2.798889 5.184324 2.694978 3.620378 2.956602 2.942524 2.198085 4.401651 4.113027 3.538660 4.242087 4.080009 1.103564 4.858593 4.652716 5.981423 4.386498 6.772792 6.911773 5.608724 8.102437 2.491041 3.106099 5.111638 4.871532 4.569544 4.977894 4.039413 5.341043 3.921292 4.863837 0.000000 5.511925 4.560713 6.856827 3.887603 5.005855 2.871300 3.516464 2.205914 4.301101 4.436745 2.708397 4.066481 3.315610 1.105326 5.189575 6.356965 7.655578 5.989685 8.288982 8.521895 7.084401 9.525771 3.101345 2.588870 4.986852 4.410239 5.184254 5.152489 2.818899 5.093831 3.887532 3.802853 1.793028 0.000000 5.196019 4.081458 6.712132 4.075242 5.174910 3.567791 4.198423 2.187266 4.748986 5.478942 4.023465 5.508044 4.894979 1.106034 5.150500 5.629732 6.993039 4.930892 7.204224 7.669810 5.877920 8.338526 2.532752 2.481371 5.673544 4.854079 6.120252 6.167261 4.051710 6.594341 5.332404 5.506319 1.780402 1.786191 0.000000 4.869715 5.487924 6.061670 2.765034 3.563668 2.880345 2.833889 3.384957 2.202191 3.804343 4.291623 5.099964 5.140485 4.696402 1.104132 4.487765 4.980683 4.430544 5.326354 5.367840 4.868177 6.284525 2.846323 3.872545 2.600029 3.109179 4.257491 3.613897 4.864595 5.830433 5.694897 6.171897 4.724887 5.397835 5.328107 0.000000 5.766211 5.963284 7.191741 3.708347 4.813836 2.987964 3.696370 2.838408 2.207150 4.914315 4.302587 5.888848 5.479426 4.302354 1.104112 5.222464 5.933270 4.669711 5.648838 6.111444 4.910119 6.412085 2.261495 2.855762 3.107956 2.511164 5.594963 4.794490 4.489360 6.725057 6.458385 6.394329 4.685002 5.039700 4.655523 1.782313 0.000000 6.643386 7.145996 7.848997 4.394462 5.300741 3.588647 4.100922 4.122788 2.185549 4.862390 4.688388 5.957326 5.670463 5.637262 1.105826 6.160086 6.582482 5.913113 6.515052 6.740898 6.096691 7.182678 3.786372 4.144000 2.461901 2.554202 5.509064 4.354901 4.950011 6.556999 6.747846 6.547340 5.958936 6.200222 6.187001 1.789225 1.782674 0.000000 2.419318 3.315496 2.767024 2.090875 1.047922 4.168150 2.669123 4.772361 5.054307 2.736716 4.964070 3.732448 4.825746 4.810722 5.198832 3.796253 4.386285 4.708618 6.362971 5.681939 5.933470 7.823832 4.641483 5.851033 5.070512 6.080102 2.059145 3.555658 6.011251 4.380561 3.509207 5.800482 3.975018 5.233871 5.672397 4.380747 5.678739 6.038011 0.000000 2.933260 4.418977 2.709034 4.626068 3.632253 6.946247 5.811075 6.987586 7.293517 6.424507 8.258764 7.721529 8.571992 7.246729 6.491319 2.175488 1.094545 3.456645 3.468616 2.194999 3.930436 4.743574 6.200714 7.942352 7.540950 8.305582 5.856347 6.858142 9.135543 8.390202 7.612599 9.637197 6.441869 8.116543 7.647579 5.440023 6.620425 7.080463 4.152464 0.000000 2.923360 2.628353 4.410097 3.528616 3.849658 4.956400 4.659888 4.046442 5.635205 6.035718 6.253575 6.909692 7.032121 4.021611 5.019211 2.171537 3.455637 1.094442 3.469207 3.930108 2.199675 4.753247 3.160352 4.788639 6.451921 6.264952 6.149097 6.662778 6.748891 7.945020 6.753000 8.004351 3.528860 5.094443 3.912852 4.526021 4.505237 5.952188 4.728776 4.342958 0.000000 4.991148 6.193143 5.140617 6.232846 5.620595 8.196740 7.385468 8.037659 8.182831 8.211988 9.667611 9.614825 10.242316 8.543507 6.990626 3.403856 2.168490 3.932356 2.181877 1.096288 3.439110 2.751023 7.046438 8.786621 8.541517 9.066127 7.835246 8.448176 10.392104 10.329371 9.663741 11.337240 7.945192 9.547859 8.745946 6.059376 6.907272 7.338597 6.365830 2.524576 5.026339 0.000000 4.989076 5.076729 6.212228 5.469848 5.766367 6.595922 6.520063 5.669845 6.745826 7.913694 8.023373 8.978351 8.994785 6.054748 5.648037 3.403533 3.931987 2.170801 2.178669 3.439127 1.095744 2.761173 4.602336 6.085905 7.596861 7.241463 8.059200 8.291940 8.371794 9.973749 9.005238 9.988028 5.839769 7.159160 5.772282 5.252915 4.913798 6.254328 6.759398 5.026144 2.530500 4.346039 0.000000 6.678167 7.142144 7.579399 7.254727 7.349161 8.436579 8.288123 7.723447 8.252810 9.554550 9.934076 10.802487 10.908857 8.322911 6.891083 4.835863 4.646832 4.073702 2.180724 3.471166 2.662841 1.102868 6.622474 8.071206 8.972829 8.759343 9.603314 9.755948 10.300561 11.710841 10.936573 11.941874 8.112480 9.422576 8.109877 6.441513 6.259739 7.174909 8.342265 5.623426 4.781678 3.821257 2.407492 0.000000 6.675089 7.516029 7.335488 7.214425 7.101850 8.569729 8.222529 8.169009 8.231768 9.297753 10.099445 10.688183 10.967738 8.917764 6.791955 4.828427 4.187287 4.531680 2.177625 2.840356 3.318628 1.105552 7.080001 8.614608 8.761892 8.867177 9.222017 9.379766 10.587126 11.485689 10.899849 12.040636 8.624256 9.988864 8.915894 6.178871 6.415079 6.923870 8.045271 4.955293 5.462163 2.750581 3.578338 1.785700 0.000000 6.653038 7.331379 7.190821 7.773163 7.546393 9.351015 8.926709 8.767107 9.277575 10.059243 10.861193 11.365232 11.689596 9.241830 7.947695 4.818511 4.221596 4.482020 2.175350 2.896677 3.257673 1.106249 7.674420 9.282120 9.888865 9.930922 9.911996 10.315784 11.365789 12.223187 11.411562 12.756419 8.837303 10.336910 9.112048 7.296424 7.481533 8.261498 8.441524 5.004133 5.388509 2.858332 3.483103 1.784144 1.778593 0.000000 C17H24N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:14,15,22,8,9,12,13,10,20,21,17,18,11,19,16,7,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)(11,12)(20,21)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:46SO1O1N2NCC3CCCC3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s7;s6;s10;s11s12;s8;s9;s1;s16;s16;;s17s19;s18s19;s19;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4036957 0.1538093 0.1327922 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= 17020 NPrTT= 84788 LenC2= 14817 LenP2D= 45457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.37D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1317.91898439877 -1317.42258443215 0.496399966619 -1317.77899249086 -0.356408058705 -1317.39752567925 0.381466811609 -1318.43577273287 -1.038247053625 -1318.52747728181 -0.091704548932 -1318.69757800973 -0.170100727920 -1318.69553024245 0.002047767275 -1318.70274713590 -0.007216893453 -1318.70328155675 -0.000534420851 -1318.70333678274 -0.000055225983 -1318.70334689541 -0.000010112673 -1318.70359752055 -0.000250625138 -1318.70359731579 0.000000204755 -1318.70359408212 0.000003233668 -1318.70360191115 -0.000007829029 -1318.70360238179 -0.000000470638 -1318.70360241494 -0.000000033148 -1318.70360241811 -0.000000003173 -1318.70360241841 -0.000000000296 -1318.70360241845 -0.000000000042 -1318.70360241847 -0.000000000018 -1318.70360242 22 1.312951153529e+03 -7.087752673433e+03 2.456264863281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 5.41D+02 1.20D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.92D+02 3.62D+00. 138 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 8.09D-01 1.25D-01. 138 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 3.82D-04 1.51D-03. 79 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 4.42D-08 1.54D-05. 7 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 3.81D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.85D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 641 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.425 -16.145 230.243 7.680 14.485 186.304 487.838 2.432 464.901 26.126 53.210 410.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7607.100S 2018-04-22T04:34:27.000+02:00 -88.28834 -18.76569 -18.76438 -14.05984 -14.03677 -9.95801 -9.95124 -9.94009 -9.93418 -9.93328 -9.92622 -9.92604 -9.92187 -9.91743 -9.91253 -9.90740 -9.90384 -9.90098 -9.89908 -9.88529 -9.87903 -9.86330 -7.88022 -5.90022 -5.89821 -5.89721 -0.97185 -0.92399 -0.87769 -0.80707 -0.78729 -0.73667 -0.72732 -0.72077 -0.70017 -0.67262 -0.66370 -0.65692 -0.62929 -0.60559 -0.57756 -0.57382 -0.55278 -0.54010 -0.53527 -0.51343 -0.49184 -0.48231 -0.44844 -0.44082 -0.43958 -0.42483 -0.41770 -0.40566 -0.40453 -0.40112 -0.39865 -0.39216 -0.38965 -0.38865 -0.37652 -0.36187 -0.35623 -0.35447 -0.35001 -0.34032 -0.33587 -0.33464 -0.32750 -0.32179 -0.32131 -0.31536 -0.30023 -0.29311 -0.28421 -0.28017 -0.26957 -0.26195 -0.24987 -0.24961 -0.24134 -0.24029 -0.23704 -0.22252 -0.21631 -0.20310 -0.10198 -0.07519 -0.05925 -0.04204 -0.02195 -0.02043 0.00770 0.01895 0.05193 0.07620 0.08039 0.08471 0.09776 0.09986 0.10579 0.10972 0.11217 0.11955 0.12191 0.12463 0.13241 0.13615 0.14044 0.14414 0.14560 0.15086 0.15346 0.16171 0.16281 0.16639 0.16733 0.17119 0.17743 0.18291 0.18621 0.18887 0.19120 0.19800 0.20289 0.21093 0.21222 0.21799 0.22106 0.22745 0.23497 0.24959 0.25476 0.26017 0.26397 0.27152 0.27267 0.27866 0.28388 0.28666 0.30207 0.30678 0.30916 0.31550 0.32446 0.33202 0.33668 0.33805 0.34650 0.34916 0.35251 0.35466 0.36445 0.37108 0.37713 0.38277 0.38709 0.39287 0.39468 0.39734 0.40479 0.40823 0.41390 0.41838 0.43260 0.43537 0.44264 0.44793 0.46105 0.46517 0.47821 0.48198 0.48943 0.49132 0.51555 0.52199 0.52541 0.53683 0.54330 0.55337 0.57206 0.57978 0.59014 0.59351 0.60559 0.61483 0.62369 0.62737 0.64069 0.64705 0.65818 0.66705 0.67856 0.68789 0.71235 0.71831 0.73580 0.74691 0.76022 0.76423 0.79845 0.80866 0.83945 0.84635 0.86403 0.87942 0.88435 0.90828 0.92187 0.92959 0.94039 0.94195 0.95578 0.97619 0.98974 0.99736 1.00241 1.01448 1.01846 1.03159 1.04404 1.05493 1.07020 1.08010 1.08883 1.09130 1.10498 1.11482 1.14185 1.14587 1.15516 1.16372 1.16994 1.17511 1.21049 1.21402 1.23765 1.25161 1.25984 1.26732 1.30537 1.35081 1.36689 1.40119 1.42930 1.44572 1.46582 1.46813 1.52761 1.57371 5.08052 5.09036 5.14781 7.40768 22.27434 22.40021 22.51291 22.52811 22.55467 22.56229 22.59691 22.60704 22.61627 22.63811 22.64658 22.67463 22.68429 22.69115 22.71544 22.73103 22.76378 31.41668 31.54261 41.43387 41.44664 191.64894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.947879 -0.520729 -0.540896 -0.006498 -0.486619 0.271622 0.069212 -0.424221 -0.416797 -0.587038 -0.221715 -0.417179 -0.235033 -0.729418 -0.717462 -0.038759 -0.244576 -0.225785 0.454058 -0.332844 -0.397212 -0.799947 0.233542 0.183936 0.207824 0.208021 0.218813 0.247373 0.227368 0.219531 0.229537 0.212429 0.266277 0.217674 0.203039 0.248394 0.223369 0.209523 0.287633 0.281651 0.284976 0.242197 0.243637 0.228620 0.235283 0.239311 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 S O O N N C C C C C C C C C C C C C C C C C 0.947879 -0.520729 -0.540896 -0.006498 -0.198986 0.271622 0.069212 -0.006743 -0.000952 -0.120853 0.005653 0.031889 -0.022604 -0.042428 -0.036176 -0.038759 0.037075 0.059192 0.454058 -0.090647 -0.153574 -0.096733 0.00000 1.82237987e-01 1.89046001e+00 -1.04032656e+00 3.01425277e+02 -1.61453774e+01 2.30242927e+02 7.67988120e+00 1.44850514e+01 1.86303834e+02 -18.8717 -13.4335 -9.4697 -7.1898 0.0011 0.0017 0.0018 15.4905 16.1788 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.6530 9.6395 14.6681 36.1494 43.7867 60.3766 64.4292 90.3627 101.5472 115.7780 124.6362 131.0780 158.6665 166.5557 198.9131 208.1905 215.8066 224.2060 248.7317 263.9591 278.4351 292.1059 311.1438 328.1289 352.9368 377.3431 391.1723 397.2025 407.0492 409.2906 428.9999 452.7086 480.9781 507.6918 520.1210 546.3037 585.8136 608.7373 622.5397 654.1668 701.8065 709.6518 722.2332 771.1729 777.4455 780.0040 804.1889 811.2069 827.3048 844.7022 848.8898 884.8250 921.8171 944.2423 947.8385 959.0389 963.9489 979.4859 982.9306 987.7143 994.7603 1000.5045 1016.4658 1033.7858 1047.2138 1050.1940 1050.2683 1057.1817 1069.8055 1097.0962 1118.1945 1120.2396 1152.2775 1162.5239 1178.1150 1184.0131 1217.3814 1231.3653 1250.7955 1266.7989 1282.4482 1290.7135 1296.9447 1312.0790 1322.4694 1339.1951 1347.7662 1377.7828 1382.3827 1392.7462 1393.3303 1394.5127 1402.1615 1455.9587 1458.5162 1462.7328 1469.3195 1470.2629 1473.9988 1474.4193 1476.2061 1478.0562 1491.5419 1493.7356 1587.3637 1595.5769 1598.0450 1671.0786 2967.5825 2968.5652 2971.0808 2981.6282 2981.8520 2982.8024 2988.1342 3021.7465 3023.1053 3045.7721 3051.8935 3061.9892 3070.5956 3076.7662 3084.4392 3090.3074 3091.2581 3092.9532 3122.9878 3133.6056 3138.9688 3163.7393 3167.5288 3201.2053 1.0468 3.9018 4.6019 3.7790 3.8658 5.9012 2.8763 2.6517 3.3787 2.3669 3.8057 4.8267 2.7110 3.4459 3.3548 2.0351 1.7843 7.4774 1.8514 2.4297 2.7165 3.5673 3.0820 3.3268 3.0483 3.6256 6.6411 3.1382 4.0595 2.8900 4.3122 3.7459 3.4575 2.9419 3.1913 3.4155 5.3711 4.5615 6.9553 3.2873 1.6818 3.2638 1.7779 1.2600 4.2254 1.4415 3.9906 2.3781 1.3674 2.1318 1.2676 2.7541 2.3591 11.2366 2.0321 1.9717 1.3228 1.2808 1.3976 2.0470 2.3732 2.9874 2.2776 1.9795 1.8491 1.5946 2.0617 2.4860 1.7495 3.0043 1.2825 2.0551 1.3738 1.2827 2.7251 1.1357 3.0372 1.2224 1.3826 1.1951 1.2106 1.4445 1.2593 1.3979 1.3769 1.4451 2.0038 1.5509 4.6603 2.9622 1.2107 1.2072 1.3180 1.0784 1.0828 1.0899 1.0829 1.0493 1.5282 1.3828 1.1069 1.0498 1.0528 1.0489 9.4485 6.7692 6.2680 7.2315 1.0631 1.0613 1.0622 1.0535 1.0470 1.0377 1.0367 1.1008 1.0958 1.0985 1.0948 1.0973 1.0980 1.0984 1.0850 1.0999 1.0999 1.0990 1.0979 1.0894 1.0896 1.0954 1.0965 1.0733 0.0002 0.0002 0.0006 0.0029 0.0044 0.0127 0.0070 0.0128 0.0205 0.0187 0.0348 0.0489 0.0402 0.0563 0.0782 0.0520 0.0490 0.2215 0.0675 0.0997 0.1241 0.1793 0.1758 0.2110 0.2237 0.3042 0.5987 0.2917 0.3963 0.2852 0.4676 0.4523 0.4713 0.4468 0.5087 0.6006 1.0860 0.9959 1.5882 0.8288 0.4880 0.9684 0.5464 0.4415 1.5047 0.5167 1.5206 0.9220 0.5514 0.8962 0.5382 1.2704 1.1811 5.9027 1.0756 1.0684 0.7242 0.7240 0.7956 1.1766 1.3836 1.7619 1.3865 1.2464 1.1947 1.0362 1.3399 1.6370 1.1797 2.1305 0.9448 1.5195 1.0747 1.0213 2.2284 0.9380 2.6520 1.0920 1.2744 1.1300 1.1730 1.4178 1.2481 1.4179 1.4188 1.5270 2.1446 1.7346 5.2471 3.3854 1.3848 1.3832 1.5268 1.3469 1.3572 1.3739 1.3774 1.3364 1.9563 1.7712 1.4211 1.3512 1.3799 1.3789 14.0270 10.1537 9.4310 11.8980 5.5161 5.5101 5.5243 5.5182 5.4849 5.4396 5.4539 5.9220 5.9003 6.0043 6.0081 6.0617 6.0993 6.1266 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