Gaussian 09 GINC-KIMIK2065 CBGUSER 000220292 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:15,12,10,8,23,20,21,22,18,19,16,17,13,14,11,9,6,4,5,7,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:45OO1CCC3C3C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s4;s3;s6;s5;s8;s9;s9;s10;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s4;s8;s8;s10;s10;s1;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27775.inp" -scrdir="/scratch/" chk=000220292.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 000220292 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 16 16 12 12 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 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 2 3 3 3 4 4 4 5 5 6 6 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 3 29 7 4 5 9 7 8 24 6 11 7 10 12 25 26 13 14 15 27 28 16 17 30 31 32 18 33 19 34 35 36 37 21 38 22 39 20 40 20 41 42 23 43 23 44 45 1.4346 0.985 1.2042 1.5652 1.548 1.5142 1.5341 1.5319 1.1195 1.3488 1.4652 1.503 1.4901 1.5243 1.1099 1.1124 1.4035 1.4006 1.528 1.1149 1.1115 1.4063 1.4059 1.0998 1.0962 1.0956 1.3966 1.0889 1.3982 1.0926 1.0979 1.0962 1.0956 1.3966 1.0895 1.3961 1.0946 1.3995 1.0887 1.3977 1.0887 1.0884 1.3985 1.0886 1.3987 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 7 7 8 3 3 6 5 5 7 2 2 4 4 4 4 12 12 25 3 3 13 6 6 6 15 15 27 5 5 16 8 8 8 30 30 31 9 9 18 9 9 19 10 10 10 35 35 36 11 11 21 11 11 22 13 13 20 14 14 20 18 18 19 16 16 23 17 17 23 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 29 4 5 9 5 9 9 7 8 24 8 24 24 6 11 11 7 10 10 4 6 6 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 17 17 30 31 32 31 32 32 18 33 33 19 34 34 35 36 37 36 37 37 21 38 38 22 39 39 20 40 40 20 41 41 19 42 42 23 43 43 23 44 44 22 45 45 110.5653 112.2344 108.2174 106.2016 104.5382 112.582 113.1195 104.7419 115.3278 109.1911 111.0882 108.0201 108.234 111.6812 120.0627 128.256 110.7757 130.0464 119.1753 125.4011 126.649 107.9425 112.1556 110.0777 108.6335 109.8714 110.0983 105.8009 119.6096 120.4989 119.8897 112.1418 109.6076 109.7725 109.5555 109.9742 105.5786 120.2359 120.3929 119.3683 111.1193 111.8797 111.3162 107.2041 107.6696 107.4299 119.9067 120.2351 119.8558 119.9639 119.5807 120.4532 111.5388 111.4332 111.0935 107.4191 107.6469 107.504 120.1747 119.9196 119.9052 120.1723 119.5362 120.2887 120.1787 119.8623 119.9587 120.1546 119.7915 120.0537 119.9049 119.9991 120.0957 120.1965 119.8366 119.9669 120.2269 119.7845 119.9878 119.8565 120.0668 120.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 29 29 29 1 1 1 5 5 5 9 9 9 1 1 4 4 9 9 1 1 4 4 5 5 3 3 8 8 24 24 3 3 3 7 7 7 24 24 24 3 3 11 11 3 3 6 6 5 5 10 10 5 5 5 7 7 7 4 4 4 25 25 25 26 26 26 3 3 14 14 3 3 13 13 6 6 6 27 27 27 28 28 28 5 5 17 17 5 5 16 16 9 9 33 33 9 9 34 34 11 11 38 38 11 11 39 39 13 13 40 40 14 14 41 41 16 16 43 43 17 17 44 44 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 4 5 9 7 8 24 7 8 24 7 8 24 6 11 6 11 6 11 13 14 13 14 13 14 2 6 2 6 2 6 12 25 26 12 25 26 12 25 26 7 10 7 10 16 17 16 17 2 4 2 4 15 27 28 15 27 28 30 31 32 30 31 32 30 31 32 18 33 18 33 19 34 19 34 35 36 37 35 36 37 35 36 37 21 38 21 38 22 39 22 39 20 40 20 40 20 41 20 41 23 43 23 43 23 44 23 44 19 42 19 42 18 42 18 42 22 45 22 45 21 45 21 45 41.7107 -73.1266 165.1316 -111.5229 10.8994 132.9913 5.5369 127.9592 -109.9489 128.7102 -108.8675 13.2244 114.7351 -65.3029 -5.0594 174.9025 -127.8839 52.0781 168.5106 -11.9782 -68.2865 111.2247 49.9538 -130.535 176.4682 -4.466 51.328 -129.6063 -67.2338 111.8319 70.2738 -52.3817 -167.7983 -170.7628 66.5817 -48.8348 -52.33 -174.9855 69.5979 2.3264 -177.073 -177.6318 2.9689 -138.2847 41.0955 41.6703 -138.9495 -179.4704 1.4788 0.003 -179.0478 60.86 -177.2312 -61.6995 -118.4969 3.4119 118.9437 -58.1871 61.6014 -178.1869 64.5851 -175.6263 -55.4147 -179.2751 -59.4866 60.7251 179.0952 -1.4746 -0.419 179.0112 -179.1383 1.4004 0.3715 -179.0898 -59.9695 60.0759 179.9272 178.092 -61.8626 57.9887 62.4756 -177.4791 -57.6278 179.8315 0.0594 0.445 -179.3272 179.8213 -0.7818 -0.7932 178.6037 0.1411 179.9394 -179.2913 0.507 -0.046 -179.9128 179.4106 -0.4562 0.1565 -179.8105 179.9287 -0.0383 0.5416 -179.7817 -178.8507 0.826 0.1846 179.9762 -179.6135 0.1781 -0.2325 179.9761 179.634 -0.1574 -0.414 179.8245 179.553 -0.2086 0.0648 179.8263 -179.6112 0.1503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 15146 LenP2D= 48342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.04D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00323 0.00396 0.00423 0.00498 0.00590 0.00890 0.00922 0.01161 0.01480 0.01634 0.01805 0.01870 0.02057 0.02065 0.02090 0.02095 0.02102 0.02105 0.02106 0.02110 0.02115 0.02115 0.02117 0.02120 0.02122 0.02135 0.02147 0.02267 0.02749 0.03402 0.03629 0.04129 0.04508 0.04748 0.05356 0.05473 0.05494 0.05541 0.05603 0.05651 0.06322 0.07007 0.08589 0.09247 0.09583 0.12295 0.12434 0.12933 0.15501 0.15821 0.15938 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16018 0.16039 0.16052 0.16565 0.19993 0.21433 0.21995 0.22001 0.22004 0.22027 0.22251 0.23353 0.23560 0.23657 0.24853 0.24895 0.25038 0.25366 0.26073 0.27074 0.28439 0.29459 0.29642 0.30042 0.30425 0.31430 0.31656 0.32119 0.32365 0.32440 0.32645 0.33611 0.33807 0.33974 0.34104 0.34148 0.34172 0.34300 0.34480 0.34555 0.34888 0.34944 0.34962 0.34967 0.34971 0.34995 0.35008 0.35871 0.36683 0.39372 0.40687 0.41624 0.41636 0.41781 0.42904 0.45173 0.45426 0.45632 0.45910 0.45925 0.46179 0.46378 0.48589 0.50285 0.54159 0.82455 RFO step: Lambda=-3.15850519D-07. 1 2 0.00092213 0.00000065 0.00000064 0.00000031 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 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 D120 D121 D122 D123 2.80845 1.87223 2.38840 2.97511 2.94738 2.89385 2.90512 2.92104 2.09650 2.61578 2.79738 2.81403 2.86054 2.91368 2.09418 2.09191 2.67956 2.67262 2.93270 2.09018 2.08916 2.69323 2.69442 2.08426 2.09061 2.08902 2.66629 2.07455 2.67079 2.06647 2.08602 2.08791 2.08813 2.66286 2.06761 2.66411 2.06667 2.67350 2.07089 2.67044 2.07124 2.07077 2.67358 2.07060 2.67270 2.07048 2.07062 1.88607 1.94741 1.89051 1.86020 1.81492 1.96777 1.98361 1.81467 2.05837 1.87765 1.97000 1.85919 1.87332 1.94182 2.10813 2.23279 1.91212 2.29154 2.07717 2.18518 2.18857 1.90935 1.98847 1.92379 1.85913 1.91183 1.92476 1.85033 2.07940 2.12583 2.07770 1.97650 1.86395 1.94369 1.90744 1.90884 1.85898 2.10843 2.11230 2.06196 1.94384 1.93713 1.93148 1.88140 1.88558 1.88212 2.10555 2.09098 2.08659 2.10064 2.07676 2.10578 1.94843 1.93052 1.92488 1.88881 1.88722 1.88203 2.11237 2.08866 2.08162 2.10677 2.07429 2.10197 2.09648 2.09128 2.09541 2.10164 2.08754 2.09400 2.08435 2.09848 2.10034 2.09798 2.08960 2.09559 2.10294 2.08619 2.09405 2.08418 2.09861 2.10038 0.95652 -1.03097 3.11156 -1.80418 0.39188 2.51161 0.22983 2.42588 -1.73758 2.38627 -1.70086 0.41887 1.87016 -1.24189 -0.20324 2.96789 -2.34934 0.82180 2.97600 -0.19015 -1.16486 1.95217 0.89493 -2.27122 2.96012 -0.19470 0.70915 -2.44567 -1.34239 1.78597 1.23736 -0.91995 -2.91976 -2.92779 1.19808 -0.80172 -0.88459 -3.04190 1.24148 0.08496 -2.98028 -3.08881 0.12914 -2.55734 0.54974 0.61915 -2.55695 -3.08046 0.07439 -0.00445 -3.13278 1.05233 -3.13046 -1.10756 -2.00697 0.09342 2.11632 -1.11402 0.98232 3.07136 1.04976 -3.13709 -1.04805 3.07979 -1.10706 0.98198 3.11396 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0.00000 -0.00003 0.00011 0.00046 0.00045 0.00034 0.00033 -0.00030 -0.00030 -0.00043 -0.00042 -0.00038 -0.00039 -0.00029 -0.00022 -0.00023 -0.00013 0.00075 0.00073 0.00064 0.00102 0.00100 0.00091 0.00100 0.00099 0.00090 -0.00014 -0.00011 -0.00001 0.00002 0.00012 0.00013 -0.00001 0.00000 -0.00012 -0.00004 -0.00005 0.00004 0.00011 0.00010 -0.00016 -0.00008 -0.00009 0.00008 0.00024 0.00009 0.00026 -0.00014 -0.00021 -0.00015 -0.00023 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00005 0.00013 -0.00011 -0.00004 0.00008 0.00014 0.00015 0.00021 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00013 -0.00013 -0.00021 -0.00021 0.00007 0.00007 0.00001 0.00001 0.00004 0.00000 0.00032 0.00015 -0.00032 0.00006 -0.00021 0.00014 0.00004 0.00010 -0.00010 -0.00013 -0.00001 -0.00001 -0.00016 0.00000 -0.00008 0.00005 0.00006 0.00003 0.00001 -0.00004 -0.00002 -0.00004 -0.00005 -0.00006 0.00003 -0.00003 0.00000 -0.00003 -0.00005 -0.00007 -0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00005 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00019 0.00030 -0.00031 0.00003 -0.00004 -0.00002 0.00002 -0.00008 0.00005 0.00009 0.00023 0.00015 -0.00041 -0.00001 0.00015 -0.00016 -0.00006 -0.00005 0.00012 -0.00002 -0.00004 0.00005 -0.00033 -0.00002 0.00007 -0.00012 0.00014 0.00031 -0.00005 0.00001 0.00003 -0.00002 0.00009 -0.00006 0.00005 -0.00010 0.00004 -0.00009 0.00001 0.00009 -0.00006 -0.00010 0.00005 0.00014 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00006 -0.00004 0.00012 -0.00004 0.00008 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00005 -0.00002 -0.00002 0.00259 0.00265 0.00278 0.00069 0.00097 0.00052 0.00045 0.00072 0.00028 0.00044 0.00072 0.00028 -0.00038 0.00002 -0.00056 -0.00016 -0.00053 -0.00013 -0.00056 -0.00052 -0.00016 -0.00012 -0.00021 -0.00017 0.00019 -0.00022 0.00003 -0.00038 0.00032 -0.00009 -0.00053 -0.00012 -0.00051 -0.00040 0.00002 -0.00038 -0.00035 0.00006 -0.00033 0.00045 0.00038 0.00002 -0.00005 -0.00095 -0.00080 -0.00048 -0.00033 -0.00053 -0.00012 -0.00047 -0.00007 -0.00069 -0.00058 -0.00050 -0.00076 -0.00064 -0.00057 0.00170 0.00178 0.00172 0.00135 0.00142 0.00136 0.00174 0.00181 0.00175 0.00024 0.00011 0.00020 0.00007 -0.00006 -0.00036 -0.00003 -0.00032 -0.00006 -0.00003 -0.00007 -0.00019 -0.00016 -0.00020 -0.00021 -0.00019 -0.00023 0.00016 -0.00007 0.00002 -0.00022 -0.00012 -0.00028 0.00003 -0.00014 -0.00025 -0.00007 -0.00012 0.00007 -0.00011 -0.00011 0.00019 0.00019 -0.00004 -0.00013 0.00019 0.00010 -0.00005 -0.00019 0.00012 -0.00002 0.00011 0.00019 -0.00007 0.00001 0.00006 -0.00001 0.00006 -0.00001 0.00001 -0.00004 0.00011 0.00006 0.00003 0.00008 0.00017 0.00022 -0.00006 0.00005 0.00055 0.00007 -0.00043 0.00019 -0.00021 0.00030 -0.00007 0.00010 -0.00002 -0.00028 0.00004 0.00007 -0.00011 0.00000 -0.00009 0.00006 0.00007 0.00001 -0.00003 -0.00003 -0.00008 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00006 -0.00001 -0.00002 0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00038 -0.00009 0.00001 -0.00004 -0.00007 -0.00017 -0.00004 -0.00002 0.00029 -0.00001 0.00042 -0.00056 0.00014 0.00013 -0.00028 -0.00017 -0.00007 0.00023 -0.00015 -0.00002 0.00017 -0.00047 0.00015 -0.00006 0.00007 0.00014 0.00021 0.00009 -0.00014 0.00004 0.00001 -0.00009 -0.00005 0.00013 -0.00018 0.00021 -0.00018 0.00003 0.00016 -0.00006 -0.00028 0.00000 0.00023 0.00011 0.00003 -0.00003 0.00004 -0.00001 -0.00004 -0.00004 0.00008 -0.00005 0.00002 -0.00019 0.00009 0.00009 0.00005 -0.00009 -0.00004 0.00014 -0.00009 0.00002 0.00007 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00004 0.00128 0.00118 0.00143 -0.00026 -0.00032 -0.00083 -0.00021 -0.00026 -0.00078 -0.00048 -0.00054 -0.00106 0.00031 0.00062 -0.00006 0.00025 0.00016 0.00046 -0.00020 -0.00030 0.00023 0.00013 0.00000 -0.00010 0.00078 0.00037 0.00084 0.00043 0.00126 0.00085 -0.00053 -0.00039 -0.00068 -0.00061 -0.00047 -0.00076 -0.00045 -0.00031 -0.00060 0.00031 0.00038 -0.00001 0.00006 -0.00049 -0.00035 -0.00014 0.00000 -0.00083 -0.00042 -0.00090 -0.00049 -0.00107 -0.00097 -0.00080 -0.00098 -0.00088 -0.00070 0.00245 0.00251 0.00236 0.00236 0.00242 0.00227 0.00274 0.00280 0.00264 0.00010 0.00000 0.00020 0.00010 0.00006 -0.00022 -0.00004 -0.00032 -0.00017 -0.00007 -0.00012 -0.00015 -0.00005 -0.00010 -0.00037 -0.00027 -0.00032 0.00024 0.00017 0.00011 0.00004 -0.00026 -0.00050 -0.00013 -0.00037 -0.00024 -0.00007 -0.00013 0.00004 -0.00008 -0.00010 0.00020 0.00018 0.00002 0.00000 0.00008 0.00006 0.00002 -0.00005 0.00027 0.00019 0.00011 0.00019 -0.00006 0.00002 0.00005 -0.00003 0.00007 -0.00001 -0.00012 -0.00017 -0.00010 -0.00015 0.00010 0.00015 0.00018 0.00023 2.80839 1.87228 2.38895 2.97518 2.94695 2.89404 2.90491 2.92134 2.09643 2.61588 2.79736 2.81375 2.86058 2.91375 2.09407 2.09191 2.67947 2.67268 2.93277 2.09019 2.08914 2.69320 2.69434 2.08424 2.09059 2.08897 2.66630 2.07455 2.67078 2.06645 2.08599 2.08785 2.08811 2.66284 2.06764 2.66413 2.06671 2.67348 2.07089 2.67043 2.07123 2.07075 2.67361 2.07059 2.67265 2.07048 2.07061 1.88610 1.94778 1.89042 1.86020 1.81488 1.96770 1.98344 1.81462 2.05835 1.87794 1.96999 1.85962 1.87276 1.94197 2.10826 2.23251 1.91195 2.29147 2.07741 2.18503 2.18855 1.90952 1.98801 1.92394 1.85907 1.91190 1.92490 1.85054 2.07949 2.12569 2.07775 1.97651 1.86386 1.94364 1.90757 1.90866 1.85918 2.10825 2.11233 2.06211 1.94378 1.93685 1.93148 1.88163 1.88568 1.88215 2.10551 2.09102 2.08658 2.10060 2.07671 2.10586 1.94838 1.93054 1.92468 1.88890 1.88730 1.88207 2.11228 2.08862 2.08176 2.10668 2.07431 2.10204 2.09651 2.09126 2.09541 2.10164 2.08754 2.09401 2.08435 2.09847 2.10036 2.09796 2.08962 2.09559 2.10293 2.08619 2.09406 2.08423 2.09860 2.10034 0.95780 -1.02979 3.11299 -1.80444 0.39156 2.51077 0.22962 2.42562 -1.73836 2.38578 -1.70140 0.41781 1.87047 -1.24128 -0.20330 2.96814 -2.34918 0.82226 2.97579 -0.19045 -1.16464 1.95230 0.89493 -2.27131 2.96091 -0.19433 0.70999 -2.44524 -1.34113 1.78683 1.23683 -0.92034 -2.92044 -2.92840 1.19761 -0.80249 -0.88504 -3.04221 1.24088 0.08527 -2.97990 -3.08882 0.12920 -2.55783 0.54939 0.61902 -2.55694 -3.08129 0.07397 -0.00536 -3.13328 1.05126 -3.13143 -1.10836 -2.00795 0.09254 2.11562 -1.11157 0.98483 3.07372 1.05212 -3.13467 -1.04578 3.08253 -1.10426 0.98462 3.11406 -0.04100 -0.00356 3.12456 -3.11267 0.03315 0.00430 -3.13307 -1.07938 1.02503 3.10539 3.12835 -1.05042 1.02993 1.09928 -3.07949 -0.99914 3.11612 0.00972 0.00793 -3.09847 -3.12707 0.03352 -0.01896 -3.14156 -0.00035 3.13713 -3.12850 0.00897 -0.00115 3.14103 3.13615 -0.00486 0.00746 -3.12793 3.11400 -0.02139 0.01474 -3.13126 3.13704 -0.00897 0.00353 3.14141 -3.13394 0.00394 -0.00279 -3.14067 3.13822 0.00034 -0.01199 3.13683 3.12338 -0.01099 0.00097 3.13533 -3.13619 -0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000027 0.005011 0.000922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.579660e-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 2 3 3 3 4 4 4 5 5 6 6 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 3 29 7 4 5 9 7 8 24 6 11 7 10 12 25 26 13 14 15 27 28 16 17 30 31 32 18 33 19 34 35 36 37 21 38 22 39 20 40 20 41 42 23 43 23 44 45 1.4862 0.9907 1.2639 1.5744 1.5597 1.5314 1.5373 1.5457 1.1094 1.3842 1.4803 1.4891 1.5137 1.5419 1.1082 1.107 1.418 1.4143 1.5519 1.1061 1.1055 1.4252 1.4258 1.1029 1.1063 1.1055 1.4109 1.0978 1.4133 1.0935 1.1039 1.1049 1.105 1.4091 1.0941 1.4098 1.0936 1.4148 1.0959 1.4131 1.0961 1.0958 1.4148 1.0957 1.4143 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 3 1 1 1 4 4 5 3 3 3 7 7 8 3 3 6 5 5 7 2 2 4 4 4 4 12 12 25 3 3 13 6 6 6 15 15 27 5 5 16 8 8 8 30 30 31 9 9 18 9 9 19 10 10 10 35 35 36 11 11 21 11 11 22 13 13 20 14 14 20 18 18 19 16 16 23 17 17 23 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 29 4 5 9 5 9 9 7 8 24 8 24 24 6 11 11 7 10 10 4 6 6 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 17 17 30 31 32 31 32 32 18 33 33 19 34 34 35 36 37 36 37 37 21 38 38 22 39 39 20 40 40 20 41 41 19 42 42 23 43 43 23 44 44 22 45 45 108.0641 111.5783 108.318 106.5814 103.9875 112.7451 113.6523 103.9728 117.9357 107.5814 112.8726 106.5238 107.3334 111.2583 120.7869 127.9294 109.5563 131.2953 119.0132 125.2018 125.3957 109.3977 113.9312 110.2249 106.5201 109.5397 110.2807 106.0161 119.1406 121.801 119.0437 113.2451 106.7963 111.3653 109.2885 109.3684 106.5116 120.8043 121.0257 118.1415 111.3738 110.9894 110.6654 107.7962 108.0356 107.8375 120.6388 119.8042 119.5525 120.3576 118.9894 120.6526 111.6366 110.6109 110.2873 108.2206 108.1296 107.8321 121.0301 119.6715 119.268 120.7089 118.848 120.4339 120.1195 119.8217 120.0583 120.4149 119.6075 119.9776 119.4247 120.2342 120.3408 120.2054 119.7255 120.0682 120.4897 119.5299 119.98 119.4144 120.2415 120.3427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 29 29 29 1 1 1 5 5 5 9 9 9 1 1 4 4 9 9 1 1 4 4 5 5 3 3 8 8 24 24 3 3 3 7 7 7 24 24 24 3 3 11 11 3 3 6 6 5 5 10 10 5 5 5 7 7 7 4 4 4 25 25 25 26 26 26 3 3 14 14 3 3 13 13 6 6 6 27 27 27 28 28 28 5 5 17 17 5 5 16 16 9 9 33 33 9 9 34 34 11 11 38 38 11 11 39 39 13 13 40 40 14 14 41 41 16 16 43 43 17 17 44 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 4 5 9 7 8 24 7 8 24 7 8 24 6 11 6 11 6 11 13 14 13 14 13 14 2 6 2 6 2 6 12 25 26 12 25 26 12 25 26 7 10 7 10 16 17 16 17 2 4 2 4 15 27 28 15 27 28 30 31 32 30 31 32 30 31 32 18 33 18 33 19 34 19 34 35 36 37 35 36 37 35 36 37 21 38 21 38 22 39 22 39 20 40 20 40 20 41 20 41 23 43 23 43 23 44 23 44 19 42 19 42 18 42 18 42 22 45 22 45 21 45 21 54.8044 -59.0701 178.2793 -103.3717 22.4531 143.9044 13.1681 138.9929 -99.5558 136.7231 -97.4521 23.9992 107.1522 -71.1553 -11.6449 170.0476 -134.6071 47.0854 170.512 -10.8949 -66.7418 111.8513 51.2757 -130.1311 169.6026 -11.1555 40.6312 -140.1268 -76.9132 102.3287 70.8954 -52.7094 -167.2898 -167.7502 68.645 -45.9354 -50.6831 -174.2879 71.1317 4.8678 -170.7574 -176.9757 7.3991 -146.5249 31.4979 35.475 -146.5022 -176.4976 4.2623 -0.2552 -179.4953 60.2942 -179.3624 -63.4584 -114.9911 5.3524 121.2563 -63.8284 56.2827 175.9759 60.1467 -179.7421 -60.0489 176.4589 -63.4299 56.2633 178.4169 -2.3489 -0.2155 179.0188 -178.3459 1.9122 0.2485 -179.4933 -61.834 58.7342 177.9325 179.2501 -60.1817 59.0166 63.0056 -176.4261 -57.2278 178.5265 0.5468 0.4479 -177.5318 -179.1534 1.9488 -1.0792 -179.9771 -0.0063 179.7482 -179.2425 0.5121 -0.061 179.9735 179.6766 -0.289 0.4266 -179.2168 178.4143 -1.2291 0.8433 -179.4051 179.7237 -0.5247 0.1957 179.9786 -179.5583 0.2247 -0.1626 -179.9453 179.8028 0.0201 -0.6799 179.7368 178.9623 -0.621 0.0498 179.6326 -179.7007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:15,12,10,8,23,20,21,22,18,19,16,17,13,14,11,9,6,4,5,7,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:45OO1CCC3C3C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s4;s3;s6;s5;s8;s9;s9;s10;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s4;s8;s8;s10;s10;s1;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.500090 0.000000 1.434604 3.624576 0.000000 2.491472 2.438010 1.565237 0.000000 2.417204 3.500193 1.547989 2.462253 0.000000 3.328824 2.422729 2.399625 2.456220 1.348783 0.000000 3.413563 1.204185 2.454697 1.534111 2.348669 1.502967 0.000000 2.775979 2.999573 2.616901 1.531890 3.677307 3.631393 2.528108 0.000000 2.358635 4.741626 1.514216 2.561851 2.555358 3.553581 3.631399 3.602147 0.000000 4.681937 2.967098 3.865049 3.862700 2.574039 1.490057 2.581206 4.925653 4.941682 0.000000 3.078405 4.889125 2.610677 3.858288 1.465232 2.532480 3.782687 5.010635 3.106656 3.215298 0.000000 3.129273 4.406585 3.217828 2.536016 4.621557 4.884046 3.885831 1.524297 3.661246 6.280329 5.791515 0.000000 3.671921 4.934914 2.522466 3.187758 3.034365 3.803333 3.943761 4.480652 1.403522 4.999363 3.473161 4.628389 0.000000 2.644601 5.936617 2.531246 3.576977 3.706957 4.814925 4.843355 4.193240 1.400591 6.216820 3.994701 3.775628 2.427083 0.000000 4.967820 4.048006 4.554722 4.793481 3.202040 2.504254 3.651001 5.611201 5.754098 1.527994 3.434494 6.973191 6.047258 6.867557 0.000000 4.461089 5.483059 3.794313 4.860459 2.489921 3.118750 4.513886 6.161142 4.066934 3.267084 1.406274 7.005894 3.980029 5.029926 3.529091 0.000000 2.933575 5.922975 3.087200 4.551306 2.491528 3.687742 4.775015 5.432159 3.429810 4.434974 1.405868 5.984209 4.123689 3.837579 4.328523 2.427598 0.000000 4.771275 6.236594 3.807459 4.462646 4.366587 5.178419 5.302676 5.627493 2.423807 6.305885 4.558610 5.492458 1.396564 2.797809 7.351606 4.892165 5.020662 0.000000 4.037746 7.055565 3.814720 4.749479 4.858115 5.960550 6.001866 5.403823 2.423376 7.307738 4.967205 4.799497 2.798360 1.398191 8.039417 5.777072 4.789542 2.421266 0.000000 4.919271 7.185166 4.313965 5.111570 5.127189 6.113224 6.194498 6.020569 2.799856 7.348285 5.207123 5.566411 2.423597 2.423222 8.253172 5.720883 5.310955 1.399451 1.397729 0.000000 5.415367 6.866625 4.956928 6.164322 3.770585 4.481547 5.893310 7.413820 5.046480 4.494591 2.429508 8.163790 4.951058 5.775457 4.463268 1.396610 2.797806 5.613201 6.350608 6.280823 0.000000 4.250151 7.220421 4.441487 5.924634 3.771074 4.891909 6.094099 6.821616 4.553429 5.398260 2.428693 7.309367 5.070855 4.780409 5.112503 2.797336 1.396110 5.730443 5.475822 5.916849 2.420749 0.000000 5.333304 7.629858 5.222461 6.616662 4.272119 5.215834 6.568280 7.700642 5.254726 5.425851 2.806889 8.299493 5.431323 5.673483 5.172491 2.423064 2.423162 6.001655 6.221039 6.376259 1.398540 1.398726 0.000000 3.305581 2.816755 2.203446 1.119471 3.136065 3.130756 2.160849 2.161733 2.553092 4.459636 4.444542 2.706635 2.789794 3.575786 5.596392 5.283483 5.214628 3.904741 4.500277 4.635775 6.582449 6.528809 7.122865 0.000000 2.518907 3.336221 2.820852 2.178516 3.673811 3.660889 2.832868 1.109900 4.043219 4.852839 4.891955 2.169215 5.087827 4.543593 5.237508 6.125444 5.148670 6.292558 5.864132 6.623417 7.309936 6.514481 7.478874 3.089914 0.000000 3.846969 2.660066 3.544781 2.161693 4.397171 4.030678 2.669033 1.112352 4.520391 5.135249 5.812116 2.173960 5.202793 5.204974 5.897138 6.853140 6.374108 6.342638 6.346242 6.844428 8.167112 7.770136 8.570594 2.543016 1.772444 0.000000 5.352283 2.507147 4.494147 4.101748 3.435037 2.139705 2.610994 5.022167 5.608840 1.114933 4.277005 6.459629 5.610153 6.918554 2.172167 4.336297 5.490808 6.917270 8.013843 8.015566 5.566450 6.501009 6.536081 4.613007 5.017138 4.985389 0.000000 5.282431 3.712196 4.317933 4.465463 2.934301 2.139189 3.301206 5.712196 5.118810 1.111466 3.250899 6.970733 4.903482 6.431799 2.174948 2.843014 4.583127 6.086766 7.371862 7.226713 3.992151 5.366629 5.128307 4.871217 5.756986 5.957674 1.773143 0.000000 0.984956 4.199501 2.005229 2.566180 2.711722 3.296866 3.251682 2.482400 3.226522 4.540713 3.516988 3.109938 4.468348 3.588794 4.672493 4.884927 3.433923 5.648176 4.984736 5.862570 5.883049 4.749933 5.830277 3.566299 1.865986 3.456828 5.103137 5.312780 0.000000 2.541184 5.001507 2.890903 2.787862 4.395590 4.955621 4.250458 2.177377 3.103048 6.413926 5.357015 1.099758 4.252124 2.902648 7.015474 6.627530 5.343761 5.022200 3.950257 4.898710 7.668797 6.595826 7.659127 3.024220 2.550064 3.096719 6.772920 7.037750 2.767295 0.000000 3.890401 4.607029 3.654396 2.824458 5.067155 5.280186 4.182663 2.184140 3.775740 6.672022 6.261392 1.096186 4.473007 3.918200 7.552105 7.364671 6.577272 5.170959 4.702230 5.272130 8.548776 7.884210 8.781410 2.535968 3.094852 2.531071 6.786196 7.254340 4.027634 1.767550 0.000000 3.849547 5.069219 4.185589 3.492932 5.536527 5.740327 4.695501 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5.273196 3.437021 1.096052 2.178553 7.332337 5.844081 6.868966 5.558650 6.352746 7.022090 9.139927 8.685162 5.715688 4.272482 5.177847 5.936861 5.010794 2.512378 8.623512 9.110684 10.116251 7.538754 4.698622 4.345953 0.000000 6.089883 8.456291 5.470017 6.220558 6.263452 7.331075 7.393461 6.943144 3.939307 8.621083 6.221821 6.274417 3.442366 3.446633 9.505753 6.823192 6.008601 2.182558 2.182239 1.095803 7.201593 6.446954 7.035665 5.695432 7.561003 7.749630 9.262330 8.559536 7.057636 5.634290 5.830950 7.150197 4.345082 4.354388 9.126510 9.809548 10.466468 7.243098 5.858949 2.515431 2.514326 0.000000 6.628862 7.559862 5.995788 7.052412 4.696895 5.217744 6.634076 8.478716 6.091640 5.017818 3.455612 9.295771 5.805659 6.921665 5.068212 2.171957 3.920140 6.411398 7.437521 7.211744 1.095715 3.438061 2.180744 7.245954 8.562612 9.078201 6.023572 4.331583 6.857320 8.969529 9.431876 10.326747 5.426270 7.394955 4.282792 6.003717 5.359717 2.487433 5.013756 6.530473 8.245357 7.878365 0.000000 4.822422 8.193384 5.119617 6.671975 4.698456 5.919337 6.992288 7.600936 4.980007 6.542831 3.452564 7.972886 5.543317 4.913804 6.261076 3.914052 2.170386 6.003643 5.427256 5.955495 3.437530 1.095649 2.179324 7.153258 7.376621 8.567371 7.613156 6.575888 5.264849 7.215478 8.407366 8.836221 5.951202 4.872301 5.277921 6.565229 7.047808 5.007780 2.503818 6.699718 5.762183 6.624926 4.346574 0.000000 6.533330 8.826179 6.366049 7.767731 5.431441 6.381783 7.721298 8.993852 6.252220 6.550142 3.951323 9.573022 6.317222 6.592035 6.298549 3.441429 3.444848 6.718822 6.977859 7.043587 2.182613 2.183277 1.095727 8.097133 8.910048 9.812925 7.649029 6.191547 6.881603 8.981622 9.850287 10.544629 6.373559 6.853026 5.275183 6.958264 6.787459 4.337802 4.350545 7.070462 7.507327 7.614444 2.515662 2.515356 0.000000 0.2951030 0.2710633 0.1704976 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 15078 LenP2D= 47983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.49D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 267 267 267 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -962.143338967510 -962.232346199148 -0.089007231638 -962.466969368638 -0.234623169491 -959.571753051787 2.895216316851 -962.237122841664 -2.665369789876 -962.564125519770 -0.327002678107 -962.577163848267 -0.013038328497 -962.578263072070 -0.001099223802 -962.578466745579 -0.000203673510 -962.578471892565 -0.000005146986 -962.578407619335 0.000064273230 -962.578413855086 -0.000006235751 -962.578409923863 0.000003931224 -962.578415069796 -0.000005145933 -962.578415267522 -0.000000197726 -962.578415271566 -0.000000004043 -962.578415271710 -0.000000000144 -962.578415271730 -0.000000000020 -962.578415271750 -0.000000000020 -962.578415272 19 9.587294075103e+02 -6.129350819635e+03 2.263461873445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. -3.42021393e-01 7.92114519e-01 -3.68457065e-01 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 8 8 6 6 6 6 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 0.000611739 0.001871055 -0.028460582 0.001886727 -0.077377910 0.035279872 -0.001887576 -0.004582848 0.012237975 0.004574490 0.000531491 0.008110095 0.012540976 0.012872913 -0.007057360 0.004542010 -0.023754899 0.015671151 -0.006077180 0.078974280 -0.031106967 0.003128784 -0.007252952 0.001311143 -0.004481726 -0.003927924 -0.001454976 -0.004856179 -0.004603330 0.014209659 0.004589002 -0.007658644 0.001218961 0.004330889 0.004007653 -0.006349094 -0.001942075 -0.002501255 0.002696545 0.001065659 -0.000860410 -0.009673873 -0.008136740 0.001141071 -0.003996788 -0.003445593 -0.001506001 0.006087327 0.006384226 0.001631590 -0.011830071 0.000132391 0.002032015 0.009561619 0.004279217 0.003986208 -0.005881217 0.006080978 0.008890632 0.003141234 -0.004772584 0.001931436 0.008930491 0.000011978 0.004022654 -0.007567729 -0.006613036 0.008877549 -0.002412609 -0.005257570 -0.002262198 -0.005020575 0.000212814 -0.003261936 -0.000222456 -0.002358022 0.003363339 -0.000554163 0.002027019 0.004538330 -0.003564600 -0.001224732 -0.002998435 -0.001979538 -0.002081514 -0.002495225 -0.000406132 -0.000283412 0.001288159 -0.001138377 0.003133132 -0.000153274 0.005781232 0.002668984 -0.004189104 -0.004531714 -0.003010003 -0.003008928 0.003581457 -0.000834543 -0.000412199 0.000379130 -0.000957187 0.003309105 -0.001416551 0.002145619 -0.004371361 -0.003501202 -0.005238240 -0.002027684 0.002904962 0.000577220 -0.000230431 0.003147407 -0.001034681 -0.000242232 0.001965651 0.000171674 0.001546016 0.004743811 0.002586532 0.002628090 -0.003296390 0.002699017 0.004220058 0.001514384 -0.002683538 0.001819406 0.003715122 -0.000030914 0.002066554 -0.004155191 -0.003174031 0.004129575 -0.000611071 0.078974280 0.011806027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.593583962315 -962.593605520345 -0.000021558030 -962.593603628379 0.000001891966 -962.593605848682 -0.000002220303 -962.593605893521 -0.000000044839 -962.593605903517 -0.000000009996 -962.593605905946 -0.000000002429 -962.593605906060 -0.000000000114 -962.593605906026 0.000000000034 -962.593605906 9 9.575878973717e+02 -6.077177543130e+03 2.238057330598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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 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 V V -18.777173 -18.753243 -9.981019 -9.980334 -9.938422 -9.927846 -9.924200 -9.916749 -9.916088 -9.915498 -9.914774 -9.913042 -9.912574 -9.909008 -9.907052 -9.906181 -9.905679 -9.905316 -9.903019 -9.900682 -9.896494 -9.887518 -9.876516 -0.949037 -0.943642 -0.798711 -0.780006 -0.769656 -0.723823 -0.703493 -0.687972 -0.681807 -0.677849 -0.673487 -0.629912 -0.614521 -0.578353 -0.561378 -0.553005 -0.548009 -0.531924 -0.525836 -0.502647 -0.475059 -0.471364 -0.460328 -0.444692 -0.431492 -0.421081 -0.412810 -0.405001 -0.396064 -0.393597 -0.390001 -0.383265 -0.380995 -0.376119 -0.370850 -0.366048 -0.356737 -0.355427 -0.343465 -0.335237 -0.327186 -0.323186 -0.319277 -0.317562 -0.313152 -0.308873 -0.304459 -0.301499 -0.293204 -0.292150 -0.291004 -0.285737 -0.265784 -0.236446 -0.232806 -0.225129 -0.220896 -0.216188 -0.198127 -0.104838 -0.048633 -0.040154 -0.036038 -0.032154 -0.002109 0.041282 0.078999 0.081656 0.086356 0.091717 0.100837 0.106338 0.108423 0.114703 0.122128 0.123292 0.129020 0.133092 0.133867 0.135152 0.141286 0.146823 0.154556 0.159726 0.160407 0.163402 0.171923 0.174349 0.174962 0.179581 0.186251 0.190503 0.195236 0.199388 0.203926 0.208954 0.212554 0.215068 0.220763 0.226304 0.231233 0.237646 0.245960 0.252093 0.254545 0.261391 0.267278 0.268448 0.272017 0.276349 0.284295 0.289997 0.295221 0.300977 0.308314 0.310954 0.314529 0.325015 0.332509 0.337720 0.347212 0.350230 0.355262 0.355438 0.363702 0.366108 0.369120 0.376272 0.377957 0.385542 0.389615 0.395843 0.397809 0.401336 0.408273 0.410985 0.413802 0.417723 0.419170 0.426113 0.443353 0.445759 0.453008 0.457662 0.461218 0.484624 0.487323 0.489439 0.496578 0.512266 0.513788 0.528958 0.531665 0.540241 0.548653 0.557057 0.562873 0.585472 0.586299 0.590489 0.607023 0.613303 0.621509 0.623846 0.639014 0.642762 0.647646 0.652391 0.658927 0.668746 0.683885 0.691590 0.713692 0.725266 0.738396 0.781477 0.790200 0.801792 0.823551 0.845755 0.860397 0.877984 0.889167 0.903132 0.911762 0.912591 0.929381 0.930023 0.936896 0.953289 0.955213 0.965714 0.985175 0.990441 1.014957 1.020931 1.034100 1.059407 1.063150 1.072894 1.086698 1.097947 1.114453 1.119202 1.124301 1.137288 1.147969 1.150742 1.162660 1.166027 1.178529 1.214511 1.217285 1.230924 1.251793 1.261619 1.305284 1.314668 1.327579 1.362998 1.397936 1.413424 1.439496 1.498897 1.520278 1.549295 1.701081 1.791322 22.293070 22.393831 22.468608 22.547369 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0.22845 0.34301 1.17448 0.81360 0.72808 0.67053 0.88376 0.91453 0.70565 0.05241 0.14592 -0.01076 1.17429 0.81388 0.72017 0.60056 0.89053 0.85652 0.89047 0.05422 0.06084 0.18158 1.17446 0.81357 0.75170 0.49872 0.87224 0.90640 0.77441 -0.06443 -0.09585 0.15283 1.17442 0.81374 0.74837 0.48644 0.89646 0.89000 0.78912 -0.04783 -0.03595 0.14332 1.17464 0.81366 0.78622 0.40741 0.90803 0.84395 0.71092 0.16202 0.08924 0.19096 1.17429 0.81424 0.72345 0.62180 0.86523 0.89525 0.89689 0.08224 0.15812 0.14619 1.17437 0.81386 0.75190 0.43119 0.81783 0.85018 0.92387 0.08126 -0.04783 -0.23139 1.17422 0.81420 0.71816 0.68172 0.85350 0.94146 0.89131 0.09335 0.21045 0.14396 1.17434 0.81376 0.74918 0.49499 0.84335 0.86786 0.89664 0.06428 -0.01845 -0.19126 1.17424 0.81434 0.72302 0.70279 0.87023 0.91942 0.91856 0.15441 0.20800 0.22536 1.17436 0.81400 0.74946 0.55341 0.82994 0.87072 0.91972 0.18347 0.14765 0.15143 1.17437 0.81401 0.75085 0.56656 0.81071 0.86155 0.94680 0.15437 0.10362 0.24248 1.17425 0.81436 0.72463 0.69284 0.88188 0.93006 0.88861 0.17589 0.23131 0.17753 1.17438 0.81394 0.75247 0.55883 0.82490 0.88396 0.90247 0.16078 0.11596 0.19576 1.17439 0.81391 0.75470 0.57981 0.84492 0.86086 0.90297 0.16640 0.08822 0.20199 1.17441 0.81412 0.75492 0.52961 0.81227 0.85978 0.93330 0.14485 0.08638 0.12480 1.17441 0.81412 0.75412 0.53170 0.81782 0.86339 0.92338 0.19778 0.11751 0.03346 1.17442 0.81416 0.75481 0.54041 0.82065 0.87301 0.90924 0.19780 0.17757 -0.01455 1.17440 0.81412 0.75340 0.53381 0.83997 0.87004 0.89801 0.20160 0.06019 0.10040 1.17441 0.81409 0.75354 0.53909 0.83098 0.87596 0.90047 0.10494 0.12273 0.12388 1.17443 0.81413 0.75634 0.54546 0.83516 0.88180 0.88024 0.16747 0.16591 0.02156 0.50847 0.21187 0.51421 0.30059 0.50980 0.25297 0.50866 0.22331 0.51421 0.27743 0.48579 0.16629 0.51242 0.23562 0.51046 0.27974 0.51136 0.27501 0.51585 0.24826 0.51265 0.20724 0.51124 0.24931 0.51077 0.26780 0.51124 0.26731 0.51806 0.25271 0.51126 0.19248 0.51626 0.25856 0.51641 0.25777 0.51595 0.25648 0.51597 0.25491 0.51585 0.25462 0.51564 0.25289 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 O O C C C C 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 -0.468331 -0.184484 -0.078196 -0.243066 0.215956 0.141900 -0.087036 -0.377703 0.434748 -0.522326 0.305321 -0.710359 -0.394152 -0.425323 -0.691365 -0.383464 -0.388161 -0.234449 -0.227706 -0.247531 -0.245942 -0.240089 -0.242522 0.279666 0.185199 0.237226 0.268028 0.208355 0.347920 0.251955 0.209793 0.213631 0.235895 0.280114 0.239446 0.221430 0.221454 0.229228 0.296265 0.225178 0.225823 0.227563 0.229116 0.229525 0.231469 0.00000 -5.21332427e-01 1.10948914e+00 -1.92920242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3251 2.8200 -0.4904 3.1542 -128.9829 -143.4796 -129.4505 0.5380 -2.7181 6.5959 4.9881 -9.5086 4.5205 0.5380 -2.7181 6.5959 -18.2338 116.7266 6.2625 -7.1964 31.4809 17.2943 -4.3015 21.6124 -39.4585 4.0053 -4426.0102 -4130.1422 -997.4837 38.7218 138.1395 49.6776 206.7366 220.2574 114.2991 -1165.5596 -860.5516 -790.1037 30.6807 78.8163 34.7624 0 -962.5936059 5.583E-9 5.876E-5 3.7085188,-7.0693796,3.3608608,0.3999719,-2.0208429,4.9038623 C01 [X(C21H22O2)] -0.5213324 1.1094891 -0.1929202 @ -0.000032668 0.000003756 0.000050362 0.000023758 -0.000315914 0.000141178 -0.000072270 -0.000046196 -0.000049434 -0.000093882 0.000029414 0.000139159 0.000103015 0.000065902 -0.000081534 0.000015444 -0.000087105 0.000066218 -0.000036130 0.000418207 -0.000216749 0.000027136 -0.000089436 -0.000064694 0.000016366 0.000046739 0.000074380 0.000007572 0.000000796 0.000000190 -0.000023489 0.000018172 -0.000003508 0.000023123 0.000053359 -0.000003626 -0.000009380 -0.000038268 -0.000026396 -0.000000250 0.000016188 -0.000035082 -0.000020952 0.000008902 -0.000036690 -0.000000193 -0.000012023 0.000013029 0.000004575 -0.000032211 0.000013110 0.000004104 0.000025919 -0.000018237 -0.000000102 0.000000681 0.000006905 -0.000006895 -0.000004959 0.000005492 0.000005568 -0.000004070 -0.000002792 -0.000024451 0.000011200 0.000003331 0.000018260 -0.000010860 -0.000011406 0.000050787 -0.000022316 -0.000023824 0.000028518 -0.000000658 0.000026471 0.000001175 0.000012041 0.000024542 0.000002261 -0.000013012 -0.000000558 -0.000001996 0.000007238 -0.000003853 -0.000008984 0.000010985 -0.000017056 -0.000010615 -0.000009142 0.000012239 -0.000012440 -0.000031829 -0.000005227 -0.000012557 0.000020420 0.000004699 0.000008421 0.000006791 -0.000007644 0.000008770 -0.000005465 0.000013181 0.000006038 -0.000014927 0.000009738 -0.000003622 0.000014252 0.000022650 0.000016514 0.000000722 0.000000809 0.000005317 -0.000011822 -0.000007018 0.000002624 0.000003326 -0.000004319 -0.000000304 0.000000839 -0.000008335 -0.000005837 -0.000002282 0.000005619 -0.000006003 -0.000008050 -0.000000032 0.000003317 -0.000000728 -0.000010532 0.000000542 -0.000002015 0.000008526 -0.000000185 -0.000012563 -0.000003283 284.22349999999983 AuxInfo=1/0/N:15,12,10,8,23,20,21,22,18,19,16,17,13,14,11,9,6,4,5,7,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:45OO1CCC3C3C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s4;s3;s6;s5;s8;s9;s9;s10;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s4;s8;s8;s10;s10;s1;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000220292 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:15,12,10,8,23,20,21,22,18,19,16,17,13,14,11,9,6,4,5,7,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:45OO1CCC3C3C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s4;s3;s6;s5;s8;s9;s9;s10;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s4;s8;s8;s10;s10;s1;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5340.inp" -scrdir="/scratch/" chk=000220292-Freq.chk nprocshared=4 mem=7GB #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 000220292 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 16 16 12 12 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 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| 0.000430 0.000075 0.077297 0.025724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.587734e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1918.9387178399 274 640 274 82 82 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 45 45 45 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 0 284.22349999999983 AuxInfo=1/0/N:15,12,10,8,23,20,21,22,18,19,16,17,13,14,11,9,6,4,5,7,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:45OO1CCC3C3C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s4;s3;s6;s5;s8;s9;s9;s10;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s4;s8;s8;s10;s10;s1;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.456342 0.000000 1.486168 3.675060 0.000000 2.531463 2.490159 1.574360 0.000000 2.469483 3.557001 1.559688 2.469470 0.000000 3.335009 2.448504 2.431917 2.470119 1.384212 0.000000 3.361531 1.263886 2.451691 1.537324 2.348078 1.489123 0.000000 2.894982 3.013379 2.673595 1.545749 3.799093 3.742048 2.569042 0.000000 2.419237 4.889661 1.531359 2.586105 2.587297 3.651553 3.705064 3.565841 0.000000 4.672429 2.969910 3.919738 3.894623 2.640645 1.513732 2.587553 5.043501 5.090343 0.000000 3.194050 4.956336 2.643383 3.880312 1.480311 2.574188 3.795168 5.167441 3.122608 3.296612 0.000000 3.412969 4.447146 3.331428 2.588472 4.764206 5.008507 3.944587 1.541853 3.616889 6.414076 5.973620 0.000000 3.747483 5.168350 2.543705 3.199029 3.077307 3.950893 4.074726 4.400971 1.417963 5.237858 3.469423 4.459650 0.000000 2.721270 6.068465 2.574468 3.630040 3.758093 4.912968 4.912859 4.168962 1.414289 6.354239 4.043819 3.774217 2.440899 0.000000 4.924340 4.031547 4.605783 4.844059 3.299244 2.560102 3.662228 5.788701 5.875248 1.551917 3.574349 7.183336 6.263125 6.964257 0.000000 4.601298 5.548241 3.883434 4.905085 2.526524 3.143817 4.533136 6.313190 4.218348 3.313224 1.425195 7.185176 4.146157 5.215677 3.616797 0.000000 3.088910 6.035386 3.094796 4.592821 2.529835 3.782949 4.827861 5.647557 3.284878 4.579064 1.425824 6.221438 3.924257 3.706337 4.561960 2.445611 0.000000 4.869113 6.497959 3.849541 4.490755 4.426215 5.343026 5.452561 5.527553 2.457754 6.575362 4.569248 5.270644 1.410942 2.823711 7.595475 5.094673 4.789548 0.000000 4.130976 7.235114 3.869323 4.807016 4.924069 6.089568 6.104771 5.344268 2.453179 7.496091 5.019458 4.703570 2.817037 1.413319 8.184410 5.997757 4.612421 2.441892 0.000000 5.028316 7.426215 4.374270 5.164726 5.202277 6.275826 6.337029 5.934430 2.843505 7.598569 5.247824 5.379562 2.448597 2.452881 8.468133 5.953072 5.093936 1.414753 1.413133 0.000000 5.589969 6.949574 5.052158 6.220092 3.822341 4.531777 5.929879 7.593834 5.169820 4.571916 2.467246 8.370128 5.058548 5.944407 4.602855 1.409126 2.824527 5.749421 6.542724 6.461844 0.000000 4.429106 7.342057 4.476051 5.978045 3.822832 4.993099 6.156495 7.051088 4.446980 5.552221 2.464448 7.562280 4.885594 4.684068 5.368150 2.818412 1.409787 5.490610 5.311822 5.691185 2.442834 0.000000 5.527051 7.744847 5.300591 6.682153 4.335729 5.304944 6.629573 7.920461 5.274732 5.558148 2.855597 8.543683 5.389428 5.727786 5.393304 2.448116 2.451771 5.939659 6.248339 6.352691 1.414795 1.414331 0.000000 3.379747 2.892095 2.182796 1.109422 3.027931 3.041800 2.136432 2.154530 2.577161 4.399044 4.331013 2.734037 2.736695 3.683275 5.564945 5.191998 5.112408 3.898095 4.611525 4.705723 6.490004 6.429457 7.032273 0.000000 2.588788 3.332453 2.893638 2.191304 3.895897 3.864827 2.897857 1.108193 4.005345 5.067435 5.176266 2.179076 5.050855 4.466015 5.520126 6.402594 5.511420 6.222340 5.757592 6.527849 7.631867 6.900612 7.853403 3.082095 0.000000 3.920061 2.611801 3.562437 2.141936 4.454254 4.068443 2.661533 1.106989 4.482626 5.175681 5.901761 2.187686 5.114546 5.194557 6.011050 6.921019 6.543210 6.240403 6.306020 6.769214 8.264743 7.951428 8.724696 2.514294 1.769310 0.000000 5.266088 2.444146 4.491046 4.072189 3.456922 2.117174 2.569497 5.047663 5.713880 1.106075 4.328404 6.494800 5.825234 7.005944 2.183090 4.375165 5.604944 7.171191 8.160470 8.239476 5.641558 6.635340 6.659676 4.517544 5.120259 4.939670 0.000000 5.353082 3.742338 4.434417 4.528451 3.032079 2.175532 3.333183 5.835200 5.359976 1.105537 3.355886 7.111265 5.244221 6.672704 2.183725 2.920271 4.728147 6.473844 7.677803 7.599881 4.083788 5.517811 5.263040 4.829113 5.980217 5.983069 1.772196 0.000000 0.990744 4.072937 2.025686 2.658790 2.619271 3.141003 3.125765 2.837619 3.283219 4.317259 3.463274 3.682386 4.517974 3.705962 4.390101 4.806806 3.505438 5.733175 5.117715 5.986540 5.849498 4.834709 5.867101 3.689122 2.233594 3.721670 4.824888 5.147458 0.000000 2.903256 5.093605 3.079508 2.894861 4.620317 5.156763 4.361162 2.198486 3.116597 6.627746 5.631447 1.102940 4.156905 2.925656 7.282805 6.922104 5.645483 4.863133 3.861933 4.743538 7.990630 6.918243 7.997687 3.124078 2.536628 3.111168 6.882331 7.287553 3.386726 0.000000 4.124388 4.646982 3.688087 2.832468 5.075934 5.292544 4.192666 2.196181 3.666669 6.696291 6.278953 1.106303 4.180127 3.911161 7.654595 7.375253 6.633616 4.827936 4.595395 5.016422 8.567561 7.942672 8.827383 2.520197 3.105714 2.564471 6.738077 7.268919 4.508787 1.785004 0.000000 4.193321 5.051257 4.335902 3.539779 5.736362 5.892852 4.742433 2.191435 4.682524 7.231075 6.958696 1.105459 5.555322 4.693742 7.916105 8.199720 7.148714 6.308626 5.563749 6.315588 9.386073 8.486185 9.521223 3.741262 2.526661 2.513458 7.222245 8.002196 4.321964 1.787036 1.787508 0.000000 4.148151 4.595649 2.736915 3.097046 2.831054 3.400988 3.594411 4.494854 2.182480 4.532252 3.341802 4.842027 1.097805 3.437324 5.719273 3.754762 4.165981 2.173448 3.914761 3.440150 4.802397 5.135868 5.414961 2.548473 5.191622 5.029694 5.054254 4.419617 4.744898 4.754624 4.525523 5.940091 0.000000 2.308342 6.239372 2.773037 3.835004 4.025597 5.158622 5.115905 4.066016 2.166817 6.589123 4.334653 3.645953 3.428403 1.093529 7.004833 5.643915 3.791401 3.917195 2.183843 3.446573 6.354280 4.791082 6.001686 4.145553 4.113259 5.157595 7.233231 7.048243 3.247236 2.647814 4.061458 4.410374 4.336158 0.000000 4.716486 4.790188 4.512763 5.101942 3.125627 2.859193 4.168841 6.119903 5.644604 2.211402 2.956446 7.393588 6.072662 6.627375 1.103874 2.953270 3.767907 7.332432 7.799118 8.116071 3.747152 4.407135 4.405547 5.829427 5.816811 6.519218 3.112465 2.564652 4.295315 7.328804 7.888235 8.179360 5.640695 6.651253 0.000000 4.650437 3.847416 4.590685 4.711102 3.560108 2.820237 3.586150 5.384698 6.003752 2.199180 4.054043 6.816703 6.595724 6.990500 1.104874 4.415478 4.859289 7.970341 8.301164 8.738998 5.424149 5.781820 6.035205 5.578635 4.944555 5.578711 2.530677 3.103995 3.937070 6.946609 7.411721 7.431395 6.158759 6.879072 1.789412 0.000000 6.028182 4.701967 5.679382 5.833399 4.333036 3.507603 4.539105 6.763864 6.917729 2.195136 4.498670 8.197345 7.206010 8.037534 1.104990 4.272420 5.494802 8.513748 9.229518 9.448214 5.097490 6.148249 5.981756 6.495378 6.504464 6.882459 2.518329 2.507888 5.471889 8.348674 8.640240 8.905914 6.577139 8.102493 1.788476 1.785914 0.000000 5.114572 5.123345 4.180871 4.886080 2.743739 2.903342 4.267444 6.358327 4.609643 2.775457 2.184526 7.335561 4.329772 5.783706 3.388329 1.094134 3.440747 5.327865 6.564907 6.376689 2.165709 3.912157 3.434031 5.065179 6.548580 6.810010 3.733961 2.097384 5.239133 7.228923 7.436408 8.352390 3.673387 6.290548 3.008143 4.318628 3.899363 0.000000 2.323728 6.003369 2.768408 4.303963 2.734433 4.017110 4.790204 5.113879 2.983145 5.021802 2.175713 5.551134 3.966995 3.109204 4.988988 3.434941 1.093636 4.829291 4.152956 4.913323 3.918147 2.178420 3.444226 4.918812 4.880333 6.096264 5.955422 5.365137 2.836973 4.873572 6.072326 6.404838 4.406503 2.932183 4.300591 5.057761 6.003061 4.343591 0.000000 5.856322 6.968067 4.717833 5.210103 5.093789 5.872121 6.011812 6.320340 3.447724 6.967120 5.182335 6.110642 2.174752 3.919552 8.089245 5.447590 5.544436 1.095868 3.437126 2.180727 6.030390 6.127869 6.359298 4.483664 7.090451 6.918270 7.518669 6.714584 6.674237 5.815166 5.543898 7.142228 2.497399 5.013008 7.858888 8.567300 8.927596 5.533518 5.732738 0.000000 4.741437 8.158852 4.747117 5.689807 5.852076 7.048710 7.039742 6.032211 3.442394 8.462782 5.879246 5.220485 3.913074 2.174731 9.055641 6.894719 5.273197 3.437021 1.096052 2.178552 7.332337 5.844082 6.868967 5.558650 6.352746 7.022089 9.139927 8.685162 5.715689 4.272482 5.177846 5.936860 5.010794 2.512379 8.623512 9.110684 10.116251 7.538754 4.698622 4.345953 0.000000 6.089883 8.456290 5.470016 6.220557 6.263452 7.331075 7.393461 6.943144 3.939307 8.621083 6.221821 6.274416 3.442365 3.446633 9.505753 6.823192 6.008601 2.182558 2.182239 1.095802 7.201592 6.446954 7.035664 5.695431 7.561002 7.749630 9.262329 8.559536 7.057635 5.634289 5.830949 7.150197 4.345081 4.354388 9.126509 9.809548 10.466469 7.243098 5.858949 2.515431 2.514326 0.000000 6.628862 7.559863 5.995788 7.052412 4.696895 5.217744 6.634076 8.478717 6.091640 5.017818 3.455612 9.295771 5.805659 6.921665 5.068212 2.171957 3.920139 6.411398 7.437521 7.211744 1.095716 3.438061 2.180744 7.245954 8.562612 9.078201 6.023573 4.331584 6.857320 8.969529 9.431876 10.326746 5.426271 7.394955 4.282792 6.003718 5.359717 2.487433 5.013756 6.530473 8.245357 7.878365 0.000000 4.822422 8.193384 5.119617 6.671975 4.698456 5.919337 6.992288 7.600936 4.980007 6.542831 3.452564 7.972886 5.543316 4.913804 6.261076 3.914052 2.170386 6.003643 5.427256 5.955494 3.437530 1.095649 2.179324 7.153258 7.376621 8.567370 7.613156 6.575887 5.264849 7.215478 8.407366 8.836221 5.951202 4.872300 5.277921 6.565229 7.047808 5.007780 2.503818 6.699718 5.762183 6.624925 4.346574 0.000000 6.533330 8.826178 6.366048 7.767730 5.431440 6.381783 7.721297 8.993851 6.252219 6.550142 3.951323 9.573021 6.317222 6.592034 6.298549 3.441428 3.444847 6.718822 6.977858 7.043587 2.182612 2.183276 1.095726 8.097132 8.910048 9.812924 7.649029 6.191547 6.881603 8.981621 9.850287 10.544628 6.373558 6.853025 5.275183 6.958264 6.787458 4.337801 4.350545 7.070461 7.507326 7.614443 2.515661 2.515356 0.000000 C21H22O2 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 0 284.22349999999983 AuxInfo=1/0/N:15,12,10,8,23,20,21,22,18,19,16,17,13,14,11,9,6,4,5,7,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.1/rA:45OO1CCC3C3C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s4;s3;s6;s5;s8;s9;s9;s10;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s4;s8;s8;s10;s10;s1;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2951030 0.2710633 0.1704976 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= 16653 NPrTT= 84804 LenC2= 15078 LenP2D= 47983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.49D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -962.174541447084 -962.316916412757 -0.142374965673 -962.410983781025 -0.094067368268 -959.838602456689 2.572381324337 -962.312858038282 -2.474255581593 -962.579384957658 -0.266526919377 -962.590779495182 -0.011394537524 -962.592493091916 -0.001713596734 -962.593320717876 -0.000827625960 -962.593332503654 -0.000011785778 -962.593707712014 -0.000375208360 -962.593707191394 0.000000520620 -962.593708338416 -0.000001147022 -962.593709351232 -0.000001012816 -962.593709823283 -0.000000472050 -962.593709841256 -0.000000017973 -962.593709841498 -0.000000000242 -962.593709841677 -0.000000000179 -962.593709841721 -0.000000000044 -962.593709842 19 9.575873718987e+02 -6.077177034980e+03 2.238057235399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133147. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.89D+02 1.62D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.89D+02 2.00D+00. 135 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 6.73D-01 4.72D-02. 135 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.65D-04 1.04D-03. 86 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.49D-08 2.06D-05. 6 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 5.33D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.56D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 635 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.780 -14.258 276.286 12.531 16.314 183.075 376.361 -46.750 572.038 43.483 79.392 398.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6051.800S Wed Dec 6 04:19:39 2017 -18.77715 -18.75324 -9.98101 -9.98033 -9.93843 -9.92787 -9.92420 -9.91675 -9.91610 -9.91552 -9.91479 -9.91304 -9.91259 -9.90902 -9.90705 -9.90618 -9.90569 -9.90532 -9.90301 -9.90068 -9.89649 -9.88751 -9.87651 -0.94903 -0.94364 -0.79873 -0.78002 -0.76967 -0.72382 -0.70349 -0.68797 -0.68181 -0.67785 -0.67349 -0.62991 -0.61452 -0.57835 -0.56138 -0.55301 -0.54801 -0.53193 -0.52583 -0.50265 -0.47509 -0.47136 -0.46033 -0.44470 -0.43149 -0.42108 -0.41281 -0.40500 -0.39606 -0.39359 -0.39000 -0.38326 -0.38099 -0.37611 -0.37085 -0.36604 -0.35673 -0.35543 -0.34346 -0.33524 -0.32718 -0.32319 -0.31927 -0.31756 -0.31315 -0.30888 -0.30446 -0.30150 -0.29320 -0.29215 -0.29100 -0.28573 -0.26578 -0.23644 -0.23280 -0.22513 -0.22090 -0.21619 -0.19813 -0.10483 -0.04864 -0.04016 -0.03603 -0.03215 -0.00211 0.04128 0.07897 0.08165 0.08635 0.09173 0.10083 0.10634 0.10841 0.11470 0.12213 0.12328 0.12902 0.13310 0.13388 0.13516 0.14128 0.14683 0.15455 0.15973 0.16040 0.16339 0.17191 0.17435 0.17497 0.17959 0.18625 0.19050 0.19523 0.19938 0.20394 0.20896 0.21256 0.21513 0.22078 0.22633 0.23124 0.23770 0.24596 0.25208 0.25454 0.26138 0.26729 0.26844 0.27203 0.27635 0.28429 0.28999 0.29520 0.30097 0.30830 0.31098 0.31452 0.32504 0.33255 0.33772 0.34720 0.35023 0.35524 0.35542 0.36368 0.36612 0.36913 0.37627 0.37796 0.38532 0.38961 0.39582 0.39782 0.40133 0.40827 0.41095 0.41377 0.41769 0.41920 0.42608 0.44335 0.44574 0.45300 0.45767 0.46119 0.48460 0.48730 0.48945 0.49659 0.51226 0.51381 0.52894 0.53165 0.54022 0.54864 0.55704 0.56289 0.58545 0.58631 0.59049 0.60698 0.61330 0.62151 0.62382 0.63901 0.64280 0.64765 0.65236 0.65895 0.66875 0.68388 0.69156 0.71368 0.72524 0.73841 0.78149 0.79020 0.80179 0.82356 0.84580 0.86040 0.87797 0.88914 0.90312 0.91176 0.91259 0.92937 0.93003 0.93690 0.95327 0.95520 0.96571 0.98516 0.99040 1.01495 1.02094 1.03408 1.05951 1.06315 1.07288 1.08665 1.09793 1.11445 1.11921 1.12430 1.13729 1.14800 1.15076 1.16267 1.16603 1.17854 1.21452 1.21726 1.23093 1.25182 1.26160 1.30522 1.31464 1.32758 1.36299 1.39798 1.41344 1.43949 1.49891 1.52029 1.54925 1.70108 1.79133 22.29306 22.39382 22.46860 22.54737 22.55136 22.55612 22.56394 22.59069 22.59320 22.61367 22.63737 22.65638 22.65994 22.68336 22.69016 22.70274 22.71022 22.73651 22.77877 22.78499 22.78829 41.55539 41.55882 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 O O C C C C 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 -0.468425 -0.184459 -0.078025 -0.243178 0.216475 0.141993 -0.087172 -0.377932 0.434455 -0.522245 0.305027 -0.710285 -0.394137 -0.425314 -0.691473 -0.383476 -0.387871 -0.234482 -0.227731 -0.247492 -0.245915 -0.240193 -0.242521 0.279690 0.185250 0.237269 0.268039 0.208310 0.347894 0.251915 0.209798 0.213626 0.235977 0.280101 0.239501 0.221436 0.221466 0.229270 0.296080 0.225204 0.225838 0.227537 0.229140 0.229551 0.231486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.120531 -0.184459 -0.078025 0.036513 0.216475 0.141993 -0.087172 0.044587 0.434455 -0.045897 0.305027 -0.034946 -0.158160 -0.145214 -0.009070 -0.154206 -0.091791 -0.009278 -0.001894 -0.019956 -0.016775 -0.010643 -0.011035 0.00000 6.60417231e-01 -1.03555985e+00 -1.80152029e-01 2.36779975e+02 -1.42577049e+01 2.76285816e+02 1.25305015e+01 1.63142742e+01 1.83075347e+02 -8.0821 -0.0009 -0.0007 -0.0005 6.9312 11.1036 29.7682 44.2787 44.6177 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6850 44.2167 44.4679 50.7279 56.1248 69.0419 86.9972 90.5340 134.7907 151.3759 177.3931 200.1723 208.2083 221.2259 238.8680 259.4887 267.2881 291.9421 294.4661 314.1201 327.1927 336.6432 379.8141 385.9750 402.1270 404.1485 431.6320 473.9949 503.6123 515.3927 587.3848 615.6648 616.9857 626.0612 649.8266 663.8478 687.7957 700.8992 707.5184 747.7622 755.5146 773.1709 782.1842 801.8571 829.7254 852.0777 856.7882 860.6946 900.3591 921.2376 931.6692 940.8034 950.9854 982.9761 984.9261 989.7517 990.5160 996.0183 1000.4442 1003.1145 1023.2840 1028.4154 1045.7828 1050.0152 1059.4027 1070.7771 1083.7477 1087.8576 1101.4956 1128.6359 1150.8576 1156.2205 1172.3830 1174.4763 1188.8358 1194.8426 1211.0265 1216.7011 1240.3235 1261.5468 1291.4013 1294.9636 1311.8921 1322.3376 1337.0551 1339.2679 1355.5978 1375.3949 1382.4657 1390.3911 1393.1906 1435.6192 1436.8527 1468.3371 1473.4059 1477.6782 1479.1766 1480.9842 1483.2403 1489.9239 1489.9380 1575.6219 1591.6211 1593.7139 1607.7959 1614.6070 1624.9179 2974.7948 2982.2648 2985.2968 2985.9008 2996.3384 3036.5003 3043.0179 3071.1443 3081.5535 3090.6640 3095.2530 3110.5625 3125.7238 3126.7850 3137.3860 3139.2616 3153.3698 3157.5154 3164.0926 3171.2209 3171.8755 3563.8929 4.2893 3.0154 4.1193 4.3908 3.7733 3.2939 3.1439 3.8983 3.0541 4.0447 3.0085 2.0404 1.4809 1.6762 3.0235 4.8514 2.7981 2.9325 3.5643 3.3104 1.6507 2.5959 4.2084 5.2584 2.8572 2.8659 4.1107 3.9098 4.1526 3.9897 4.2114 6.3564 6.4121 6.5162 6.0710 2.6526 4.2491 1.6973 1.7829 1.9705 2.0653 2.3870 2.0485 1.6314 2.5235 2.5252 1.3539 1.2783 3.2642 2.2334 1.4921 1.5298 2.5802 1.3808 1.5046 3.9835 5.5478 2.4288 1.4111 1.3329 2.8095 2.1796 2.4592 3.3255 1.9352 1.9182 1.6718 1.7132 1.8975 2.0260 2.6528 1.8749 1.0567 1.0536 1.1442 1.1341 1.3494 2.2403 1.5014 1.4668 1.4519 2.1721 1.4010 1.3970 1.5477 1.5491 1.9180 6.2958 8.4536 1.2301 1.2141 2.2788 2.2988 1.0695 1.0528 1.0626 1.2549 1.4872 2.2551 1.1458 1.0861 5.8426 7.2317 8.5822 6.2420 6.1252 9.8053 1.0761 1.0370 1.0655 1.0361 1.0600 1.0987 1.1004 1.0996 1.1001 1.1008 1.0987 1.0876 1.0865 1.0849 1.0891 1.0928 1.0936 1.0974 1.0953 1.0969 1.0993 1.0659 0.0022 0.0035 0.0048 0.0067 0.0070 0.0093 0.0140 0.0188 0.0327 0.0546 0.0558 0.0482 0.0378 0.0483 0.1016 0.1925 0.1178 0.1473 0.1821 0.1925 0.1041 0.1733 0.3577 0.4616 0.2722 0.2758 0.4512 0.5176 0.6205 0.6244 0.8561 1.4195 1.4381 1.5048 1.5105 0.6887 1.1843 0.4913 0.5258 0.6492 0.6946 0.8407 0.7384 0.6180 1.0236 1.0802 0.5856 0.5579 1.5591 1.1168 0.7631 0.7978 1.3748 0.7861 0.8600 2.2991 3.2070 1.4196 0.8322 0.7902 1.7333 1.3582 1.5846 2.1602 1.2797 1.2958 1.1569 1.1945 1.3565 1.5206 2.0701 1.4767 0.8557 0.8563 0.9528 0.9540 1.1660 1.9540 1.3609 1.3754 1.4266 2.1461 1.4206 1.4393 1.6302 1.6371 2.0767 7.0171 9.5192 1.4011 1.3884 2.7672 2.7962 1.3586 1.3467 1.3671 1.6177 1.9218 2.9230 1.4986 1.4206 8.5460 10.7936 12.8431 9.5069 9.4081 15.2536 5.6105 5.4341 5.5945 5.4425 5.6068 5.9685 6.0037 6.1105 6.1548 6.1954 6.2016 6.1998 6.2542 6.2495 6.3160 6.3454 6.4069 6.4462 6.4608 6.4996 6.5165 7.9765 0.5664 0.6222 0.0998 0.2013 0.4115 0.8657 0.1900 1.1853 0.1205 0.8847 2.6809 0.8121 0.3305 0.7261 1.4903 2.3479 11.3992 15.5529 8.2933 33.0299 63.1097 25.5489 2.4155 3.2542 0.4676 0.1332 13.6565 12.7858 1.4053 3.2352 4.8758 0.1330 0.1163 7.1597 11.3792 6.3467 1.8213 59.6377 46.7482 45.3659 35.3347 6.0875 27.0481 4.9857 15.0544 5.9531 1.5131 0.9280 36.9698 15.8118 5.3037 14.8670 9.5402 0.8630 0.9348 0.6116 0.1320 4.6037 1.6197 1.3442 10.8925 7.5649 1.5024 11.2617 5.7179 10.3416 13.7503 14.8579 16.6912 4.4776 39.4322 30.9632 0.4514 0.1742 1.7042 1.7728 8.3564 46.3767 13.6231 7.6298 22.1368 83.0462 0.3554 3.3917 20.7780 19.3122 36.0691 9.4711 2.4251 11.8167 10.0753 23.9003 3.3277 6.3238 11.7962 18.8481 7.8454 3.4717 13.5507 13.7399 28.3534 33.4895 75.9048 167.9893 6.4975 3.9884 65.7911 2.5754 37.8032 17.9450 43.4234 21.8481 12.8175 3.8254 50.0867 37.3502 30.3383 31.2863 9.5398 1.3250 0.2039 10.6994 27.2059 24.2968 27.5706 13.7542 8.9831 20.9681 6.6123 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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