Gaussian 09 GINC-KIMIK2027 CBGUSER 000272039 EM64L-G09RevD.01 15-Mar-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 316.1842999999998 0 1 AuxInfo=1/0/N:23,16,21,20,18,15,24,19,13,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/CRV:4.3,5.3,7.3,8.3,12.3,13.3,17.2,18.2/rA:44OOOOONN2N2NCCCCCCCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s6s10;s1s11;s2s3s4;s5s13;s14;s6s7;s6;s17;s18s19;s4;s8s9s19;s21;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s18;s20;s5;s21;s21;s23;s23;s23;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10543.inp" -scrdir="/scratch/" chk=000272039.chk nprocshared=4 mem=7GB #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 000272039 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 16 17 18 18 19 19 20 21 21 21 23 23 23 24 12 13 10 14 11 14 14 21 15 36 12 17 18 17 24 22 24 22 43 44 11 12 25 13 26 27 15 28 16 29 30 31 32 33 19 20 34 20 22 35 23 37 38 39 40 41 42 1.4383 1.4539 1.4387 1.4478 1.4481 1.4327 1.4143 1.4604 1.4326 0.98 1.4711 1.4017 1.4286 1.3766 1.356 1.3776 1.3736 1.3841 1.0047 1.0104 1.5524 1.5514 1.1059 1.5402 1.1053 1.1238 1.5386 1.1155 1.5025 1.1021 1.114 1.0995 1.1016 1.0996 1.438 1.3775 1.0815 1.4384 1.4214 1.0717 1.5157 1.103 1.1049 1.0954 1.0983 1.0994 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 11 14 15 12 12 17 17 22 22 22 43 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 6 6 10 1 1 1 11 11 15 2 2 2 3 3 4 5 5 5 13 13 29 14 14 14 31 31 32 6 6 7 6 6 20 17 17 20 18 18 19 4 4 4 23 23 37 8 8 9 21 21 21 39 39 40 7 7 8 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 13 14 14 21 36 17 18 18 24 24 43 44 44 11 12 25 12 25 25 10 13 26 13 26 26 6 10 27 10 27 27 11 15 28 15 28 28 3 4 16 4 16 16 13 29 30 29 30 30 31 32 33 32 33 33 7 19 19 20 34 34 20 22 22 19 35 35 23 37 38 37 38 38 9 19 19 39 40 41 40 41 41 8 42 42 111.9295 109.4694 109.4391 116.4009 110.5959 124.9175 127.3109 107.5844 113.9412 118.2825 119.5351 118.9526 116.7819 105.0924 107.394 107.2277 105.6605 115.8307 114.9378 105.1827 107.078 107.1378 106.0368 115.2605 115.4145 108.83 106.9969 104.7259 111.422 110.4084 114.0657 106.9119 107.4229 103.0167 115.0762 111.3916 112.0734 106.3893 107.8765 110.5651 103.2949 111.7361 116.3122 111.906 110.1639 103.5635 111.9125 109.8033 109.1438 111.194 110.8168 111.3992 107.5006 108.6683 107.0871 127.5274 107.9208 124.5372 109.5586 120.8035 129.6374 107.0974 116.0396 136.8608 107.8248 126.9055 125.2688 103.8046 107.8131 108.3405 112.8291 113.0754 110.538 117.2625 120.1555 122.532 111.4521 111.3046 111.0308 108.2216 108.2234 106.4083 127.0296 117.1871 115.7822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 14 14 14 10 10 10 14 14 14 11 11 11 21 21 21 14 14 14 36 36 36 17 17 17 18 18 18 12 12 18 18 12 12 17 17 24 24 17 17 24 24 22 22 43 43 44 44 2 2 2 12 12 12 25 25 25 2 2 2 11 11 11 25 25 25 3 3 3 10 10 10 26 26 26 1 1 1 11 11 11 28 28 28 2 2 2 3 3 3 4 4 4 6 6 7 7 6 6 34 34 17 17 22 22 17 17 20 20 4 4 4 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 12 12 12 13 13 13 10 10 10 14 14 14 11 11 11 14 14 14 14 14 14 21 21 21 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 24 24 22 22 24 24 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 6 10 27 11 15 28 11 12 25 3 4 16 10 13 26 2 4 16 2 3 16 23 37 38 13 29 30 1 10 27 1 10 27 7 19 7 19 20 34 20 34 6 19 8 42 9 19 7 42 8 19 8 19 3 13 26 3 13 26 3 13 26 1 6 27 1 6 27 1 6 27 1 15 28 1 15 28 1 15 28 5 29 30 5 29 30 5 29 30 31 32 33 31 32 33 31 32 33 20 22 20 22 19 35 19 35 18 35 18 35 8 9 8 9 39 40 41 39 40 41 39 40 41 -104.4167 16.0973 137.5121 -15.7953 108.2397 -133.2838 -12.982 -125.1584 110.8044 21.0173 -89.2699 142.5265 12.572 125.0805 -110.5479 -20.7342 92.7363 -141.4934 -58.7722 -171.1589 66.0649 171.4605 -68.6327 51.0194 -86.2655 38.9152 155.5284 -106.441 135.8124 7.9797 67.959 -49.7877 -177.6203 -4.8567 176.4945 179.8134 1.1646 -176.3674 3.3848 -1.1824 178.5698 -178.9727 -0.5336 -0.0467 -179.655 176.0657 -1.4267 1.0318 -179.3552 164.9503 -17.6215 10.0845 -172.4872 0.3273 -112.9149 118.0802 113.7281 0.4859 -128.519 -117.7944 128.9634 -0.0415 102.1367 -139.016 -13.1801 -9.6526 109.1947 -124.9695 -138.6582 -19.8109 106.025 -103.1821 137.622 8.6531 8.7421 -110.4538 120.5773 137.6569 18.4609 -110.5079 -116.2365 119.5543 -1.8142 2.6752 -121.5339 117.0976 131.3061 7.0969 -114.2716 155.5537 -84.9426 34.1756 -86.1514 33.3524 152.4706 32.0989 151.6026 -89.2792 -0.742 178.817 -179.4411 0.1179 0.7113 -178.9356 -179.0123 1.3409 0.0147 179.6689 -179.4058 0.2484 0.8964 -176.4596 -179.72 2.9239 176.0801 -62.9993 55.3456 59.6428 -179.4366 -61.0917 -66.7339 54.1868 172.5317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 87300 LenC2= 14392 LenP2D= 44913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.18D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00140 0.00182 0.00497 0.00654 0.00896 0.01000 0.01079 0.01178 0.01380 0.01509 0.01519 0.01678 0.01717 0.01888 0.01895 0.01955 0.01988 0.02146 0.02217 0.02675 0.02934 0.03539 0.04002 0.04083 0.04332 0.04615 0.05009 0.05196 0.05530 0.05571 0.05692 0.05759 0.05794 0.05814 0.05937 0.06020 0.06070 0.06346 0.06527 0.07446 0.07557 0.07759 0.08552 0.08920 0.09706 0.11067 0.12124 0.13494 0.13604 0.13812 0.14785 0.15640 0.15795 0.15947 0.15965 0.15999 0.16000 0.16002 0.16007 0.16020 0.16050 0.16174 0.16313 0.16486 0.17593 0.18509 0.19516 0.21650 0.22291 0.22796 0.23310 0.23568 0.24687 0.24745 0.24981 0.24997 0.25023 0.25393 0.26288 0.26698 0.30026 0.31001 0.31201 0.31832 0.32030 0.32455 0.32671 0.33050 0.33142 0.33206 0.33345 0.33368 0.33451 0.33549 0.33740 0.33758 0.33771 0.33871 0.34207 0.34552 0.34843 0.35372 0.35547 0.35846 0.36676 0.36990 0.37241 0.37376 0.37596 0.39884 0.40474 0.40967 0.41235 0.43103 0.43495 0.44137 0.45908 0.46901 0.46976 0.47826 0.48511 0.49019 0.49856 0.51430 0.52609 RFO step: Lambda=-9.96990513D-09. 1 2 3 0.00202724 0.00000203 0.00000000 0.00000132 0.00000071 0.00000071 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 D120 D121 D122 D123 2.79693 2.80597 2.79702 2.80639 2.80295 2.72984 2.75575 2.80527 2.79370 1.86860 2.75673 2.64532 2.66388 2.57849 2.57361 2.59540 2.58806 2.60430 1.91873 1.92369 2.94276 2.94240 2.08141 2.89822 2.08490 2.08611 2.91090 2.09091 2.86899 2.09601 2.08171 2.08222 2.07986 2.08220 2.70327 2.63417 2.06074 2.73387 2.70394 2.05811 2.88711 2.09545 2.09219 2.08888 2.08584 2.08573 2.06739 1.94480 1.86282 1.83649 2.01084 1.91810 2.15739 2.23025 1.89452 1.96618 2.06193 2.12395 2.05835 2.10078 1.83841 1.91692 1.91274 1.84909 1.98526 1.95668 1.80447 1.90774 1.90139 1.85747 1.97687 2.00457 1.93236 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-0.00077 -0.00071 -0.00074 0.00030 0.00029 0.00027 -0.00020 -0.00025 -0.00019 0.00012 0.00008 0.00014 0.00020 0.00026 -0.00007 -0.00001 -0.00023 -0.00032 0.00006 -0.00004 -0.00002 -0.00009 0.00012 -0.00008 0.00003 -0.00002 -0.00007 0.00013 -0.00063 -0.00058 0.00016 0.00021 0.00039 0.00038 0.00028 0.00037 0.00036 0.00027 0.00037 0.00036 0.00026 -0.00026 -0.00022 -0.00029 -0.00029 -0.00026 -0.00032 -0.00027 -0.00023 -0.00030 -0.00036 -0.00036 -0.00043 -0.00031 -0.00031 -0.00039 -0.00027 -0.00027 -0.00035 -0.00014 -0.00013 -0.00013 -0.00011 -0.00009 -0.00010 -0.00004 -0.00003 -0.00004 0.00033 0.00032 0.00034 0.00031 0.00030 0.00032 0.00043 0.00042 0.00044 -0.00004 -0.00004 0.00002 0.00002 -0.00008 0.00004 0.00002 0.00015 0.00008 -0.00005 0.00007 -0.00006 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00006 -0.00006 -0.00005 -0.00008 -0.00009 -0.00007 -0.00009 0.00010 0.00002 -0.00002 0.00007 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00007 -0.00002 0.00001 0.00000 0.00000 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0.00051 0.00025 0.00044 0.00035 -0.00134 -0.00145 -0.00140 0.00085 0.00079 0.00083 -0.00087 -0.00074 -0.00079 0.00005 0.00004 0.00012 -0.00021 -0.00022 -0.00029 -0.00101 -0.00095 -0.00098 0.00025 0.00023 0.00018 -0.00063 -0.00070 -0.00059 -0.00006 -0.00013 -0.00002 0.00037 0.00041 -0.00010 -0.00007 -0.00040 -0.00051 0.00010 0.00000 -0.00005 -0.00009 0.00013 -0.00009 0.00000 -0.00001 -0.00009 0.00013 -0.00058 -0.00057 0.00017 0.00018 0.00136 0.00128 0.00129 0.00129 0.00121 0.00122 0.00135 0.00127 0.00127 -0.00103 -0.00093 -0.00106 -0.00105 -0.00096 -0.00108 -0.00106 -0.00097 -0.00109 -0.00114 -0.00122 -0.00124 -0.00093 -0.00101 -0.00104 -0.00101 -0.00109 -0.00112 -0.00037 -0.00036 -0.00033 -0.00022 -0.00021 -0.00019 -0.00023 -0.00022 -0.00019 0.00028 0.00027 0.00031 0.00024 0.00023 0.00027 0.00035 0.00034 0.00038 0.00001 -0.00003 0.00005 0.00001 -0.00009 0.00001 0.00003 0.00012 0.00005 -0.00005 0.00010 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 2.79683 2.80608 2.79703 2.80637 2.80302 2.72981 2.75576 2.80528 2.79369 1.86860 2.75680 2.64530 2.66389 2.57850 2.57362 2.59540 2.58806 2.60431 1.91873 1.92369 2.94285 2.94230 2.08142 2.89825 2.08489 2.08612 2.91090 2.09090 2.86897 2.09601 2.08171 2.08222 2.07986 2.08220 2.70328 2.63418 2.06074 2.73387 2.70393 2.05811 2.88710 2.09545 2.09219 2.08887 2.08585 2.08574 2.06739 1.94484 1.86276 1.83658 2.01077 1.91811 2.15738 2.23027 1.89453 1.96619 2.06192 2.12395 2.05837 2.10076 1.83842 1.91680 1.91277 1.84922 1.98519 1.95668 1.80463 1.90773 1.90129 1.85753 1.97676 2.00458 1.93244 1.86256 1.89724 2.00144 1.84894 1.91984 1.85774 1.93373 1.85662 1.98972 1.91844 1.90278 1.83656 1.91155 1.91578 1.84350 1.93887 2.00877 1.97555 1.93011 1.84083 1.91898 1.89116 1.90426 1.91270 1.91055 1.92718 1.91129 1.90755 1.89443 2.19580 1.88069 2.20666 1.90853 2.09363 2.27997 1.87222 2.00586 2.40510 1.86872 2.17782 2.23658 1.86709 1.90650 1.90369 1.93441 1.94855 1.90283 2.03696 2.09903 2.14720 1.92279 1.93341 1.93047 1.89275 1.89264 1.89069 2.22669 2.03393 2.02256 -2.10840 0.08067 2.15062 -0.24713 1.92498 -2.29248 -0.11157 -2.09584 2.03057 0.48124 -1.49310 2.56880 0.58519 2.55824 -1.52184 -0.67049 1.35121 -2.74265 -1.07981 -3.04964 1.08811 2.91140 -1.27698 0.80124 -1.54036 0.62172 2.67813 -2.02759 2.14705 0.02637 1.06003 -1.04852 3.11398 -0.04024 3.10961 -3.13685 0.01301 -3.10485 -0.00762 -0.01068 3.08656 -3.13609 -0.00428 0.00529 -3.13667 3.14101 -0.00034 -0.00321 3.13875 3.13320 -0.00864 0.00693 -3.13492 -0.28289 -2.29215 1.77209 1.74810 -0.26115 -2.48009 -2.37786 1.89607 -0.32287 2.09293 -2.04365 0.03780 0.11562 2.26222 -1.93952 -2.05941 0.08720 2.16864 -1.62850 2.51751 0.37531 0.30976 -1.82741 2.31357 2.51202 0.37485 -1.76736 -1.38485 2.73017 0.65037 0.71011 -1.45805 2.74533 2.86085 0.69269 -1.38711 3.08383 -1.10294 0.98166 -1.17551 0.92090 3.00550 0.91814 3.01456 -1.18404 -0.01049 3.13468 3.13943 0.00141 0.00396 3.13479 -3.08698 0.04385 0.00402 -3.12633 3.14078 0.01044 0.00110 -3.14023 -3.13541 0.00644 3.10120 -1.08773 1.00897 1.02437 3.11863 -1.06785 -1.10057 0.99369 3.09039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.012082 0.002028 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.741993e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 16 17 18 18 19 19 20 21 21 21 23 23 23 24 12 13 10 14 11 14 14 21 15 36 12 17 18 17 24 22 24 22 43 44 11 12 25 13 26 27 15 28 16 29 30 31 32 33 19 20 34 20 22 35 23 37 38 39 40 41 42 1.4801 1.4849 1.4801 1.4851 1.4833 1.4446 1.4583 1.4845 1.4784 0.9888 1.4588 1.3998 1.4097 1.3645 1.3619 1.3734 1.3695 1.3781 1.0153 1.018 1.5572 1.5571 1.1014 1.5337 1.1033 1.1039 1.5404 1.1065 1.5182 1.1092 1.1016 1.1019 1.1006 1.1019 1.4305 1.3939 1.0905 1.4467 1.4309 1.0891 1.5278 1.1089 1.1071 1.1054 1.1038 1.1037 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 11 14 15 12 12 17 17 22 22 22 43 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 6 6 10 1 1 1 11 11 15 2 2 2 3 3 4 5 5 5 13 13 29 14 14 14 31 31 32 6 6 7 6 6 20 17 17 20 18 18 19 4 4 4 23 23 37 8 8 9 21 21 21 39 39 40 7 7 8 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 13 14 14 21 36 17 18 18 24 24 43 44 44 11 12 25 12 25 25 10 13 26 13 26 26 6 10 27 10 27 27 11 15 28 15 28 28 3 4 16 4 16 16 13 29 30 29 30 30 31 32 33 32 33 33 7 19 19 20 34 34 20 22 22 19 35 35 23 37 38 37 38 38 9 19 19 39 40 41 40 41 41 8 42 42 111.4289 106.7319 105.2231 115.2128 109.8993 123.6091 127.7837 108.548 112.6539 118.1398 121.6936 117.935 120.3661 105.3332 109.8317 109.5916 105.9448 113.7469 112.1096 103.3885 109.3057 108.9418 106.4252 113.2664 114.8533 110.7158 106.7139 108.7032 114.6782 105.9389 110.0004 106.4373 110.7966 106.3816 113.9942 109.9224 109.0224 105.2276 109.5257 109.7691 105.6207 111.0884 115.093 113.1865 110.5886 105.4729 109.9518 108.3537 109.107 109.5903 109.4636 110.4183 109.5103 109.2956 108.5429 125.809 107.7557 126.4335 109.351 119.9554 130.6331 107.2704 114.9266 137.8026 107.0698 124.779 128.1479 106.9733 109.2353 109.0759 110.8318 111.6453 109.0235 116.7089 120.2655 123.0256 110.1679 110.7763 110.6056 108.4471 108.4415 108.329 127.58 116.5359 115.884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 14 14 14 10 10 10 14 14 14 11 11 11 21 21 21 14 14 14 36 36 36 17 17 17 18 18 18 12 12 18 18 12 12 17 17 24 24 17 17 24 24 22 22 43 43 44 44 2 2 2 12 12 12 25 25 25 2 2 2 11 11 11 25 25 25 3 3 3 10 10 10 26 26 26 1 1 1 11 11 11 28 28 28 2 2 2 3 3 3 4 4 4 6 6 7 7 6 6 34 34 17 17 22 22 17 17 20 20 4 4 4 37 37 37 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 12 12 12 13 13 13 10 10 10 14 14 14 11 11 11 14 14 14 14 14 14 21 21 21 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 24 24 22 22 24 24 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 6 10 27 11 15 28 11 12 25 3 4 16 10 13 26 2 4 16 2 3 16 23 37 38 13 29 30 1 10 27 1 10 27 7 19 7 19 20 34 20 34 6 19 8 42 9 19 7 42 8 19 8 19 3 13 26 3 13 26 3 13 26 1 6 27 1 6 27 1 6 27 1 15 28 1 15 28 1 15 28 5 29 30 5 29 30 5 29 30 31 32 33 31 32 33 31 32 33 20 22 20 22 19 35 19 35 18 35 18 35 8 9 8 9 39 40 41 39 40 41 39 40 -120.8319 4.5929 123.1922 -14.1742 110.2676 -131.3696 -6.3156 -119.9998 116.4233 27.5245 -85.5935 147.1343 33.5792 146.6184 -87.1496 -38.4192 77.4161 -157.1486 -61.8565 -174.7189 62.3608 166.8685 -73.1112 45.9635 -88.2704 35.6085 153.4355 -116.136 123.0569 1.5447 60.7384 -60.0686 178.4191 -2.3273 178.1442 -179.7221 0.7494 -177.872 -0.4077 -0.6173 176.8469 -179.6823 -0.2404 0.2954 -179.7127 179.9662 -0.0192 -0.1786 179.8294 179.5525 -0.4625 0.3871 -179.628 -16.2865 -131.4037 101.4596 100.0852 -15.0319 -142.1686 -136.3184 108.5645 -18.5722 119.9747 -117.0393 2.2261 6.6845 129.6705 -111.0641 -117.9346 5.0514 124.3167 -93.2407 144.3128 21.5747 17.8015 -104.645 132.6169 143.9863 21.5398 -101.1984 -79.3252 156.4479 37.2824 40.6991 -83.5278 157.3067 163.9275 39.7006 -79.4648 176.6745 -63.2092 56.2274 -67.3656 52.7506 172.1872 52.5854 172.7016 -67.8618 -0.6017 179.6053 179.8735 0.0806 0.2323 179.6098 -176.8724 2.5051 0.2273 -179.1225 179.9478 0.5979 0.0607 -179.9238 -179.645 0.3706 177.6845 -62.3227 57.8082 58.6929 178.6857 -61.1834 -63.0568 56.9359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1842999999998 AuxInfo=1/0/N:23,16,21,20,18,15,24,19,13,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/CRV:4.3,5.3,7.3,8.3,12.3,13.3,17.2,18.2/rA:44OOOOONN2N2NCCCCCCCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s6s10;s1s11;s2s3s4;s5s13;s14;s6s7;s6;s17;s18s19;s4;s8s9s19;s21;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s18;s20;s5;s21;s21;s23;s23;s23;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215664 0.000000 3.230191 2.306357 0.000000 4.930687 2.313768 2.232636 0.000000 3.407861 4.924881 3.959463 5.440478 0.000000 2.366139 3.597684 4.605516 5.514073 3.896215 0.000000 3.931505 4.836955 6.397086 7.086921 6.320208 2.492119 0.000000 5.975810 7.072248 8.587213 9.209066 7.672108 4.133456 2.443138 0.000000 6.829139 8.096830 9.327388 9.957494 7.463561 4.755307 4.226874 2.357978 0.000000 2.404207 1.438747 2.384280 3.030171 3.641916 2.497595 4.352880 6.396831 7.106339 0.000000 2.406028 2.375548 1.448144 2.992607 2.727420 3.427057 5.538438 7.536042 8.051437 1.552447 0.000000 1.438318 2.410683 3.374880 4.447842 3.872590 1.471062 3.085936 5.228815 6.167421 1.551409 2.473306 0.000000 1.453918 3.355092 2.404040 4.393693 2.462604 3.274930 5.263023 7.210374 7.768471 2.470514 1.540209 2.396792 0.000000 3.805429 1.447823 1.432668 1.414291 5.062898 4.757634 6.179135 8.446236 9.397010 2.356854 2.351725 3.474360 3.454066 0.000000 2.412656 4.690932 3.682446 5.564459 1.432589 3.624693 5.799039 7.348785 7.482338 3.534425 2.597766 3.342562 1.538631 4.838194 0.000000 4.480449 2.425303 2.429919 2.478243 6.277617 5.733266 6.731542 9.122393 10.349575 3.588286 3.591920 4.321327 4.310451 1.502530 5.805472 0.000000 3.399179 4.577319 5.879525 6.658985 5.166726 1.401675 1.376646 2.746613 3.723349 3.721952 4.790450 2.547396 4.540473 5.870044 4.830620 6.690041 0.000000 3.135303 4.457325 5.061082 5.969199 3.191607 1.428577 3.627504 4.619851 4.500966 3.112691 3.673434 2.598556 3.565573 5.443921 3.355867 6.622169 2.283729 0.000000 4.431225 5.732415 6.881761 7.628765 5.382261 2.296251 2.491472 2.425997 2.460075 4.696545 5.633297 3.719807 5.376088 6.988349 5.288412 7.949408 1.437951 2.275901 0.000000 4.281948 5.644154 6.428595 7.231243 4.294401 2.292584 3.642939 3.838531 3.221031 4.382211 5.049857 3.717704 4.865118 6.736910 4.493350 7.881202 2.313661 1.377510 1.438441 0.000000 5.915269 2.833974 3.603683 1.460417 6.636395 6.107396 7.349285 9.396525 10.238466 3.799712 4.220092 5.153426 5.621628 2.443326 6.812426 3.089781 7.067638 6.650110 8.039677 7.784694 0.000000 5.655940 6.898422 8.209980 8.879080 6.766174 3.609960 2.846022 1.377577 1.384053 5.991274 7.009858 4.944978 6.712186 8.221191 6.626554 9.089322 2.425423 3.688872 1.421419 2.659596 9.170488 0.000000 6.986443 4.095946 4.523693 2.342360 7.050465 6.987514 8.428087 10.295355 10.872654 4.742470 5.002270 6.220057 6.513174 3.669675 7.498188 4.459351 7.991796 7.274466 8.783503 8.356844 1.515735 9.931986 0.000000 5.207399 6.135296 7.749003 8.368654 7.420462 3.641271 1.355984 1.373614 3.610366 5.657392 6.855914 4.422729 6.543515 7.504245 6.941238 8.028379 2.291040 4.525164 2.742706 4.143058 8.535932 2.361718 9.570804 0.000000 3.303507 2.058013 3.172809 3.228843 3.828574 2.612439 4.518594 6.292378 6.766957 1.105878 2.264760 2.253132 3.329503 3.010068 4.085821 4.355530 3.747358 2.914972 4.490600 4.061376 3.743785 5.768336 4.423143 5.711607 0.000000 3.305452 3.160700 2.064494 3.167900 2.287283 3.962505 6.272735 8.075393 8.300486 2.257492 1.105301 3.325413 2.248365 3.001318 2.722236 4.359945 5.358762 3.823387 5.980843 5.161103 4.407925 7.391759 4.859026 7.538802 2.505968 0.000000 2.038011 2.479326 3.860892 4.750581 4.966142 2.140084 2.662076 5.047160 6.391091 2.256496 3.308246 1.123816 3.209607 3.646664 4.304494 4.153293 2.671384 3.498367 4.056905 4.411410 5.262399 5.066151 6.495143 4.006079 2.959220 4.266560 0.000000 2.022094 3.757859 2.404226 4.605798 3.295579 4.219778 5.932688 7.990224 8.706691 3.244511 2.206800 3.158795 1.115518 3.539378 2.213994 4.052755 5.389304 4.642458 6.322403 5.909603 5.898196 7.604809 6.872302 7.219132 4.218732 2.943711 3.708009 0.000000 3.171521 5.515872 4.159569 6.193418 2.086965 4.667870 6.715785 8.246298 8.362919 4.489451 3.355244 4.302962 2.201743 5.452926 1.102102 6.274529 5.811917 4.407066 6.252098 5.462653 7.530280 7.542940 8.199801 7.835296 5.107648 3.423073 5.173371 2.372572 0.000000 2.376015 5.082960 4.507553 6.296776 2.010448 3.156310 5.167720 6.494062 6.564472 3.842417 3.312951 3.243993 2.183994 5.498018 1.114015 6.438990 4.161232 2.823169 4.480109 3.752618 7.433043 5.747460 8.172845 6.193914 4.318592 3.539150 4.161069 2.917435 1.805802 0.000000 5.433181 3.349625 2.923459 2.615645 6.882645 6.738749 7.822209 10.202345 11.378990 4.470051 4.266987 5.344282 5.064970 2.158945 6.494742 1.099513 7.745930 7.535858 8.972554 8.826144 3.159162 10.139308 4.338259 9.118355 5.148838 4.862215 5.242009 4.710910 6.862266 7.237306 0.000000 4.074631 2.902459 2.533904 3.364418 6.168447 5.696594 6.622575 9.046082 10.337797 3.825343 3.644589 4.228518 3.960066 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7.480212 3.852849 4.128363 2.856113 6.211519 7.925929 5.992140 1.804349 0.000000 7.972451 4.908791 5.691907 3.394520 7.600376 7.748797 8.764328 10.473884 11.203916 5.623167 5.884793 7.102381 7.414430 4.621366 8.087032 5.195833 8.513730 8.105078 9.270832 9.027255 2.172680 10.252818 1.105386 9.760242 5.307789 5.454891 7.322165 7.913561 8.280868 9.094440 5.328614 6.238623 4.822259 7.887278 9.626738 7.003901 2.517554 2.556908 0.000000 6.735497 4.184768 4.737514 2.693486 5.923865 6.591900 8.024356 9.749559 10.261887 4.461679 4.577476 5.998237 6.054670 3.985132 6.517927 5.029638 7.543239 6.755692 8.217396 7.762453 2.179186 9.345026 1.103781 9.115251 4.014477 3.963892 6.450831 6.656515 6.695179 7.537890 5.259683 5.982580 4.978235 6.383138 8.296592 5.270229 3.103338 2.526544 1.792307 0.000000 7.470395 4.826056 4.828038 2.653463 6.954883 7.770703 9.069706 11.011036 11.748186 5.372804 5.147947 6.908374 6.631969 4.086493 7.246421 4.759025 8.748702 8.106035 9.596179 9.220327 2.176984 10.731692 1.103723 10.220053 5.243832 4.571632 7.227018 6.970141 7.229634 8.316720 4.617417 5.825877 4.742253 7.707786 9.835535 6.269027 2.539286 3.107027 1.792196 1.789626 0.000000 5.982754 6.076979 7.709089 8.466651 8.268395 4.529728 2.093540 2.093008 4.434699 6.143316 7.428075 5.048652 7.358562 7.352941 8.265307 7.453105 3.264175 5.538252 3.834328 5.237727 8.617209 3.323245 9.821145 1.094014 6.406105 8.330171 4.334960 7.872998 9.309502 8.118253 8.514182 6.860889 7.308121 6.566678 6.113541 8.926627 8.960747 7.728289 10.180517 9.691561 10.682678 0.000000 7.067015 8.066209 9.509064 10.072643 7.375987 4.919740 4.873462 3.281256 1.015347 7.251664 8.418040 6.365203 8.147453 9.461898 8.088093 10.349942 4.109859 4.408886 2.712292 3.027757 10.305654 2.097738 10.901205 4.439590 6.820052 8.857061 6.632549 9.065910 9.153140 7.739557 11.377846 10.100618 10.396933 5.259931 2.743356 8.059026 11.120876 9.423786 11.293481 10.242881 11.795935 5.354416 0.000000 7.771452 8.537438 10.151899 10.725721 8.650498 5.630107 4.750061 2.493936 1.017974 7.966661 9.249047 6.967255 9.014357 9.978506 9.200176 10.647507 4.473472 5.524934 3.368743 4.268701 10.860804 2.061547 11.612661 3.858442 7.672667 9.826236 6.957237 9.848034 10.298952 8.848932 11.720280 10.298583 10.586643 6.514852 4.306828 9.354901 11.552497 9.905972 11.933682 11.083307 12.555164 4.503802 1.764147 0.000000 0.3802168 0.1342465 0.1188568 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= 269 269 270 270 270 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 87300 LenC2= 14408 LenP2D= 44762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.23D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 269 269 269 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1176.82247108479 -1176.88735951178 -0.064888426989 -1177.17254648859 -0.285186976808 -1177.18687037624 -0.014323887656 -1177.20716561151 -0.020295235267 -1177.21084849789 -0.003682886379 -1177.21113876317 -0.000290265280 -1177.21116830266 -0.000029539488 -1177.21117212020 -0.000003817542 -1177.21105845383 0.000113666372 -1177.21105932441 -0.000000870576 -1177.21105923839 0.000000086013 -1177.21105948721 -0.000000248817 -1177.21105949327 -0.000000006060 -1177.21105949450 -0.000000001235 -1177.21105949468 -0.000000000179 -1177.21105949472 -0.000000000039 -1177.21105949 17 1.172693677279e+03 -7.132677138544e+03 2.592607016509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.86133579e-01 -1.06936532e+00 1.20298573e+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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002680638 0.003030479 -0.020845125 -0.005914101 0.017079300 -0.018833920 0.012576264 -0.004849316 -0.018772576 0.014598055 -0.004370433 0.012722131 -0.001937414 -0.004387124 0.028288729 -0.012005543 0.005407528 0.004193913 0.013036397 -0.005134548 0.002370614 -0.000687678 0.000166228 0.002565423 0.003704310 -0.001040771 -0.007688679 -0.008432225 0.001937013 0.004645126 0.005296943 -0.009810456 0.005570211 -0.014195516 0.005445748 0.003889656 -0.000530034 -0.012040512 -0.009810483 0.000560714 -0.006167025 0.003664554 -0.009912552 -0.008008874 -0.007124610 0.006095071 0.005366459 -0.015249771 -0.009640267 0.006049331 -0.002675397 0.009459906 0.009005705 -0.011650668 0.008726269 0.001521272 -0.005723811 -0.009443983 0.004436729 -0.002481369 0.000773668 -0.001897471 0.000935734 -0.006319282 0.008486595 -0.003991639 0.003538433 0.003954922 0.005489277 -0.005120443 -0.001923996 0.002157623 -0.004512031 -0.007362217 -0.001458347 -0.007948479 0.002124725 -0.002273391 -0.002024322 -0.002263911 0.018106195 0.002812325 -0.000701899 0.011403731 0.000497189 -0.002289952 -0.004332117 0.008683829 0.000554646 -0.006475437 0.002074019 -0.000639174 0.001707313 -0.002110571 -0.001057955 0.001921989 -0.000509451 0.002401677 0.002264702 0.004822792 -0.003345126 0.002568879 -0.000869424 -0.008022121 0.010689553 0.005930635 -0.002478236 0.003993690 0.001401627 0.006976769 -0.000092036 0.000708262 0.004430864 0.000391556 0.000716802 0.006339248 0.001914995 -0.004284533 -0.001108818 0.001188956 0.003034634 -0.000443659 -0.002626845 0.002297888 -0.003864107 0.003969079 0.003500759 -0.007932907 0.009307265 -0.005768304 0.006425373 -0.003814674 0.028288729 0.007317413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1177.23563795265 -1177.23565315752 -0.000015204862 -1177.23565306303 0.000000094484 -1177.23565329450 -0.000000231465 -1177.23565330646 -0.000000011963 -1177.23565331740 -0.000000010936 -1177.23565331777 -0.000000000374 -1177.23565331777 0.000000000002 -1177.23565332 8 1.171949655469e+03 -7.100820056746e+03 2.577269622020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85930 0.94887 0.91525 1.08133 1.05562 1.26304 0.30407 0.27278 0.41650 1.13245 0.85920 0.94886 0.93437 1.03122 1.09108 1.27364 0.23745 0.34588 0.41299 1.13244 0.85921 0.95033 0.92929 1.25046 0.98437 1.17025 0.41728 0.19702 0.36484 1.13240 0.85930 0.94421 0.91765 1.21262 1.07746 1.12266 0.38154 0.29151 0.31320 1.13234 0.85953 0.94340 0.91300 1.11735 1.32171 0.99915 0.37440 0.53172 0.27387 1.15918 0.83100 0.82852 0.69850 0.99170 1.07083 1.03354 0.11146 0.25763 0.18088 1.15972 0.83035 0.88329 0.74445 1.03596 0.90772 0.99523 0.13888 0.14603 0.21568 1.15971 0.83041 0.88243 0.72808 1.08682 0.94962 0.90530 0.25941 0.22657 0.05666 1.15906 0.83135 0.81956 0.73466 0.99344 1.10710 1.05351 0.24119 0.38295 0.30461 1.17446 0.81392 0.74719 0.56055 0.87033 0.74276 0.93757 0.01722 0.03988 0.19476 1.17445 0.81391 0.74643 0.57725 0.84883 0.87148 0.83318 0.10898 0.05334 0.11724 1.17446 0.81396 0.75072 0.58985 0.83330 0.80723 0.89218 0.01111 0.08312 0.14652 1.17445 0.81394 0.74802 0.56123 0.74621 0.87926 0.92710 0.05093 0.02602 0.13394 1.17476 0.81381 0.78587 0.37166 0.73675 0.79036 0.84231 0.06230 0.04395 0.07959 1.17443 0.81419 0.74555 0.62128 0.96836 0.90199 0.71308 0.24662 0.12851 0.06048 1.17416 0.81429 0.72710 0.69657 0.94570 0.91604 0.88343 0.21725 0.18725 0.15937 1.17429 0.81406 0.76683 0.26922 0.85048 0.84938 0.88667 0.08265 0.09127 0.09931 1.17439 0.81415 0.76474 0.48402 0.94529 0.84701 0.79640 0.09019 0.18224 0.10635 1.17421 0.81402 0.74509 0.41633 0.89733 0.87759 0.88416 -0.03757 0.07775 0.02444 1.17429 0.81415 0.73866 0.57077 0.88940 0.85804 0.89387 0.09946 0.18213 0.20357 1.17442 0.81424 0.74664 0.60738 0.96392 0.73526 0.88106 0.15556 0.06810 0.07652 1.17442 0.81406 0.77474 0.26743 0.87774 0.83353 0.83128 0.09880 0.14197 0.05248 1.17423 0.81435 0.72665 0.68220 0.91606 0.92379 0.87618 0.20691 0.21586 0.14371 1.17445 0.81425 0.78020 0.46845 0.83333 0.84875 0.87726 0.20862 0.18754 0.18064 0.51503 0.21730 0.51588 0.23605 0.50574 0.20572 0.51042 0.23539 0.51312 0.27610 0.51106 0.23306 0.50548 0.25738 0.50572 0.23990 0.50772 0.25759 0.50260 0.16406 0.51349 0.24339 0.48783 0.16080 0.51666 0.28144 0.51251 0.25992 0.50768 0.28259 0.50949 0.26966 0.50857 0.26146 0.51659 0.24509 0.49408 0.18559 0.48712 0.18300 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 O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.249193 -0.267140 -0.255489 -0.252551 -0.466473 -0.163250 -0.057300 -0.085018 -0.627422 -0.098631 -0.145097 -0.102467 -0.061118 0.298628 -0.374492 -0.721148 0.115838 -0.204765 0.126653 -0.424353 -0.223085 0.133555 -0.679924 -0.373504 0.267671 0.248076 0.288536 0.254191 0.210786 0.255884 0.237141 0.254380 0.234687 0.333342 0.243129 0.351373 0.201898 0.227570 0.209737 0.220853 0.229968 0.238323 0.320326 0.329879 0.00000 1.29280166e+00 -6.37557342e-01 1.74120685e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2860 -1.6205 4.4257 5.7455 -126.7750 -132.4594 -135.3829 6.7198 -11.0559 -3.0697 4.7641 -0.9203 -3.8438 6.7198 -11.0559 -3.0697 -84.3013 -38.1050 13.6396 78.5024 -15.8555 103.8136 -4.6165 -3.3354 -5.5132 -1.5144 -7873.1366 -2337.9700 -1258.8094 111.2087 -375.3342 -138.0673 129.0882 109.0100 34.1684 -1738.3849 -1431.4541 -600.7741 -12.3194 79.1168 -21.8960 0 -1177.2356533 8.395E-9 9.638E-6 3.5419651,-0.6842101,-2.857755,4.9960315,-8.2197738,-2.2822692 C01 [X(C15H20N4O5)] 1.2928017 -0.6375573 1.7412069 @ -0.000016203 0.000002419 -0.000017289 -0.000024714 0.000015109 0.000012521 0.000020823 0.000024870 -0.000000191 -0.000004784 -0.000000307 -0.000007753 -0.000003117 -0.000013602 -0.000008043 -0.000012947 0.000001105 -0.000014106 -0.000004091 0.000010215 0.000009912 -0.000004112 0.000004212 0.000011613 0.000008853 0.000009281 0.000011676 -0.000004379 -0.000003765 -0.000015122 -0.000034107 -0.000012979 0.000002532 0.000015844 -0.000013628 0.000014661 0.000024504 0.000011967 0.000008182 0.000035593 -0.000030475 -0.000010259 -0.000013207 0.000005416 -0.000008604 -0.000015702 0.000002683 0.000000714 0.000017780 -0.000002246 0.000011298 -0.000001563 0.000001494 0.000020718 -0.000006007 0.000005051 -0.000000327 0.000005508 -0.000010693 -0.000001292 -0.000000036 -0.000001969 -0.000000034 0.000005202 0.000001900 0.000007222 -0.000000404 -0.000003891 -0.000003966 -0.000001357 -0.000008024 -0.000008607 0.000000640 0.000001989 0.000000866 0.000008108 -0.000000957 -0.000005687 -0.000002913 0.000010006 -0.000001273 -0.000007797 0.000000273 -0.000005776 -0.000001162 -0.000002005 -0.000009338 -0.000000590 -0.000003399 0.000001973 -0.000001300 0.000000311 -0.000003256 -0.000002013 0.000004982 -0.000003294 0.000000191 0.000002806 0.000000283 0.000003156 0.000001990 -0.000003915 -0.000001313 0.000003107 0.000001580 0.000005472 0.000002215 -0.000002607 0.000002596 -0.000001594 -0.000002015 0.000002389 -0.000002368 -0.000001221 0.000003580 -0.000004510 -0.000001762 0.000003020 -0.000005270 -0.000001529 0.000004921 -0.000003550 -0.000000584 -0.000000645 0.000008232 0.000010105 -0.000002606 -0.000004849 0.000002493 -0.000001109 -0.000001551 0.000009501 316.1842999999998 AuxInfo=1/0/N:23,16,21,20,18,15,24,19,13,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/CRV:4.3,5.3,7.3,8.3,12.3,13.3,17.2,18.2/rA:44OOOOONN2N2NCCCCCCCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s6s10;s1s11;s2s3s4;s5s13;s14;s6s7;s6;s17;s18s19;s4;s8s9s19;s21;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s18;s20;s5;s21;s21;s23;s23;s23;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000272039 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H20N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1842999999998 0 1 AuxInfo=1/0/N:23,16,21,20,18,15,24,19,13,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/CRV:4.3,5.3,7.3,8.3,12.3,13.3,17.2,18.2/rA:44OOOOONN2N2NCCCCCCCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s6s10;s1s11;s2s3s4;s5s13;s14;s6s7;s6;s17;s18s19;s4;s8s9s19;s21;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s18;s20;s5;s21;s21;s23;s23;s23;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11740.inp" -scrdir="/scratch/" chk=000272039-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 000272039 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000265 0.000066 0.073149 0.019452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.289662e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2174.3651789418 280 656 280 89 89 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 44 44 44 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 0 316.1842999999998 AuxInfo=1/0/N:23,16,21,20,18,15,24,19,13,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/CRV:4.3,5.3,7.3,8.3,12.3,13.3,17.2,18.2/rA:44OOOOONN2N2NCCCCCCCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s6s10;s1s11;s2s3s4;s5s13;s14;s6s7;s6;s17;s18s19;s4;s8s9s19;s21;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s18;s20;s5;s21;s21;s23;s23;s23;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.477743 0.000000 3.191774 2.327913 0.000000 5.008154 2.404098 2.312542 0.000000 3.177329 4.802773 4.347501 5.319887 0.000000 2.417892 3.534608 4.618779 5.571977 3.757134 0.000000 4.020806 4.391454 5.910714 6.782794 6.185894 2.460988 0.000000 6.091018 6.608625 8.255980 8.946275 7.709640 4.115350 2.450599 0.000000 6.924241 7.786470 9.327815 9.920940 7.650325 4.754927 4.226694 2.342436 0.000000 2.437326 1.480117 2.386362 3.058118 3.374973 2.539536 4.173449 6.276149 7.113124 0.000000 2.417794 2.415516 1.483260 2.846606 2.909281 3.641650 5.440466 7.602350 8.357194 1.557239 0.000000 1.480070 2.485736 3.240638 4.485661 3.602725 1.458797 3.007982 5.173541 6.141754 1.557053 2.486281 0.000000 1.484856 3.557317 2.460967 4.337279 2.520227 3.485676 5.358013 7.440265 8.114433 2.475436 1.533670 2.449744 0.000000 3.999582 1.485076 1.444572 1.458282 5.152765 4.753233 5.708879 8.015657 9.210942 2.379460 2.326389 3.490667 3.608663 0.000000 2.490333 4.777967 3.763628 5.308339 1.478360 4.011241 6.215941 7.991158 8.240147 3.469358 2.578035 3.458933 1.540383 4.884889 0.000000 4.892054 2.456742 2.443351 2.511846 6.553871 5.714960 6.120093 8.479620 9.972858 3.651249 3.668411 4.412728 4.696781 1.518205 6.112667 0.000000 3.507094 4.307845 5.705747 6.561689 5.109781 1.399845 1.364480 2.728238 3.710970 3.671029 4.914341 2.519593 4.761921 5.653773 5.345743 6.384388 0.000000 3.122464 4.481886 5.367825 6.177295 3.172158 1.409663 3.601758 4.624764 4.541205 3.241327 4.112587 2.575868 3.865580 5.614922 3.838600 6.773041 2.280818 0.000000 4.520514 5.485574 6.878381 7.606373 5.444045 2.286321 2.495311 2.431997 2.469026 4.695509 5.898883 3.691774 5.680449 6.854071 5.933432 7.702131 1.430506 2.284718 0.000000 4.325858 5.562195 6.688806 7.386730 4.403663 2.287454 3.643837 3.855360 3.258926 4.479676 5.482747 3.706294 5.217440 6.820286 5.129366 7.895781 2.316915 1.393945 1.446703 0.000000 6.112980 2.946540 3.689031 1.484486 6.380940 6.196646 7.128145 9.122401 10.118592 3.885514 4.123055 5.304905 5.637543 2.484878 6.579045 3.075454 6.997169 6.806203 7.976118 7.859874 0.000000 5.763450 6.548491 8.097501 8.766102 6.869670 3.602016 2.850913 1.373426 1.378138 5.949980 7.224516 4.909544 7.014214 7.965297 7.325611 8.661229 2.412269 3.709889 1.430864 2.684665 9.008568 0.000000 7.064114 4.190987 4.698851 2.421163 6.657507 7.063074 8.261210 10.102876 10.832139 4.793392 4.879308 6.317223 6.405254 3.760590 7.066635 4.516150 7.950195 7.415219 8.758319 8.445882 1.527794 9.836631 0.000000 5.312579 5.634267 7.256881 8.025658 7.356731 3.613239 1.361897 1.369543 3.593124 5.482233 6.789581 4.352221 6.683035 6.981588 7.459264 7.300615 2.268933 4.509178 2.740649 4.146015 8.240293 2.352907 9.353324 0.000000 3.186358 2.120659 3.270791 3.350974 3.206635 2.600684 4.442358 6.243059 6.785452 1.101433 2.240437 2.220030 3.170395 3.097986 3.760124 4.449883 3.717809 2.908591 4.470306 4.064610 3.921614 5.748129 4.554642 5.643150 0.000000 3.343870 3.053731 2.116530 2.732647 2.700170 4.331040 6.314911 8.352646 8.897561 2.235962 1.103282 3.394992 2.234216 2.796202 2.691817 4.242210 5.658386 4.513938 6.487225 5.878234 3.989504 7.855106 4.405445 7.636681 2.458336 0.000000 2.111185 2.462931 3.469072 4.708854 4.688708 2.056988 2.478711 4.875306 6.243087 2.195188 3.164740 1.103920 3.199099 3.500522 4.405189 4.056669 2.539118 3.409712 3.923384 4.311843 5.409292 4.912723 6.608751 3.828841 2.971459 4.169371 0.000000 2.087049 4.092825 2.469516 4.644728 3.440721 4.390658 5.982142 8.157234 8.982694 3.308271 2.175513 3.228457 1.106460 3.824404 2.169809 4.656112 5.561479 4.888594 6.567015 6.203392 6.039822 7.842571 6.875214 7.302444 4.138804 2.850715 3.720747 0.000000 3.413271 5.411891 3.994064 5.499006 2.137530 5.094225 7.267981 9.094416 9.333762 4.231773 3.030720 4.428902 2.183810 5.236577 1.109162 6.432240 6.438499 4.911690 7.038047 6.196175 6.850535 8.433404 7.216269 8.532388 4.534383 2.886789 5.318310 2.387283 0.000000 2.557358 5.474995 4.590522 6.288370 2.065912 4.045466 6.140554 7.747055 7.907871 4.139067 3.473352 3.717961 2.157525 5.717797 1.101593 6.849712 5.248677 3.794889 5.723348 4.931543 7.537983 7.055263 8.094263 7.297336 4.448630 3.748167 4.607156 2.615426 1.801013 0.000000 5.583131 3.411639 2.759164 2.726961 7.053066 6.659164 7.179151 9.559408 11.027888 4.467529 4.155349 5.303524 5.160723 2.154261 6.516526 1.101864 7.409956 7.651207 8.720287 8.836329 3.357513 9.719669 4.627144 8.374245 5.249016 4.574990 5.025697 4.947802 6.658771 7.306175 0.000000 4.501629 2.724249 2.642521 3.436073 6.652470 5.471096 5.623636 8.031241 9.661814 3.771148 3.833662 4.136244 4.541503 2.151708 6.051736 1.100614 6.029554 6.651176 7.415715 7.731150 4.095738 8.311470 5.553244 6.784091 4.718366 4.624769 3.587368 4.388649 6.442699 6.642362 1.798750 0.000000 5.611817 2.683013 3.392434 2.852770 7.229639 6.033906 6.167888 8.408525 9.970862 4.097469 4.434660 4.883016 5.557588 2.164772 6.947284 1.101854 6.539628 7.120761 7.828879 8.131335 2.851719 8.675836 4.353970 7.234915 4.737257 4.951566 4.429906 5.638830 7.339910 7.682906 1.797377 1.787948 0.000000 3.074784 4.582463 5.089677 5.905099 2.153274 2.170597 4.568185 5.714420 5.512228 3.174871 3.688957 2.855558 3.406281 5.504398 3.047970 6.800253 3.303849 1.090496 3.358225 2.260989 6.658811 4.772446 7.118919 5.561190 2.774593 3.887300 3.877640 4.470831 4.054646 3.112739 7.571002 6.773676 7.251188 0.000000 5.208069 6.502754 7.557397 8.174564 4.748004 3.333224 4.671456 4.499681 3.302640 5.361241 6.264631 4.707262 5.968222 7.725067 5.635513 8.871757 3.378139 2.204808 2.285954 1.089105 8.625076 3.181203 9.069388 5.021701 4.825595 6.527195 5.378285 6.972053 6.641932 5.383551 9.786902 8.755135 9.109910 2.726412 0.000000 3.857493 4.851146 4.293675 4.931243 0.988817 4.423881 6.837150 8.412423 8.351775 3.545184 2.918849 4.149178 2.941631 5.030256 2.039222 6.493586 5.793757 3.876582 6.152283 5.099970 5.964251 7.579033 6.050527 8.032698 3.262299 2.340682 5.211694 3.784582 2.287944 2.864350 6.899349 6.747309 7.151254 2.858241 5.404091 0.000000 6.758000 3.520545 4.124642 2.125533 7.332193 6.964231 7.632399 9.682397 10.860086 4.676096 4.860435 5.980728 6.321562 2.853085 7.388451 2.870991 7.673451 7.704331 8.740825 8.746473 1.108866 9.702182 2.183732 8.708384 4.866924 4.837048 5.915601 6.579099 7.620761 8.329582 2.955720 3.938773 2.437465 7.615903 9.563558 6.944452 0.000000 5.867583 2.512798 3.952227 2.122202 6.294628 5.563554 6.316970 8.190858 9.200496 3.525633 4.179748 4.839377 5.640935 2.646695 6.603419 3.264889 6.219483 6.212431 7.158207 7.145355 1.107140 8.108154 2.192659 7.350834 3.446803 4.197621 4.882593 6.174788 7.043896 7.480212 3.852850 4.128363 2.856113 6.211519 7.925929 5.992140 1.804349 0.000000 7.972450 4.908791 5.691907 3.394520 7.600375 7.748797 8.764328 10.473884 11.203916 5.623167 5.884793 7.102381 7.414430 4.621367 8.087032 5.195833 8.513730 8.105078 9.270832 9.027255 2.172680 10.252819 1.105386 9.760243 5.307790 5.454890 7.322165 7.913561 8.280868 9.094440 5.328615 6.238624 4.822259 7.887278 9.626738 7.003901 2.517554 2.556908 0.000000 6.735496 4.184768 4.737514 2.693486 5.923865 6.591900 8.024356 9.749559 10.261887 4.461679 4.577477 5.998237 6.054670 3.985133 6.517927 5.029638 7.543239 6.755693 8.217397 7.762453 2.179186 9.345026 1.103782 9.115252 4.014477 3.963892 6.450831 6.656515 6.695179 7.537890 5.259683 5.982581 4.978235 6.383138 8.296592 5.270229 3.103338 2.526544 1.792307 0.000000 7.470395 4.826056 4.828038 2.653463 6.954882 7.770703 9.069706 11.011035 11.748186 5.372804 5.147948 6.908374 6.631969 4.086493 7.246421 4.759026 8.748703 8.106035 9.596179 9.220327 2.176984 10.731692 1.103722 10.220053 5.243832 4.571631 7.227018 6.970141 7.229634 8.316720 4.617418 5.825877 4.742253 7.707787 9.835535 6.269027 2.539286 3.107027 1.792196 1.789626 0.000000 5.982754 6.076979 7.709089 8.466651 8.268395 4.529728 2.093540 2.093008 4.434699 6.143316 7.428075 5.048652 7.358562 7.352940 8.265306 7.453105 3.264175 5.538252 3.834328 5.237726 8.617208 3.323246 9.821145 1.094013 6.406104 8.330171 4.334960 7.872997 9.309501 8.118253 8.514182 6.860888 7.308121 6.566677 6.113541 8.926626 8.960747 7.728289 10.180517 9.691561 10.682678 0.000000 7.067015 8.066210 9.509064 10.072644 7.375988 4.919741 4.873462 3.281257 1.015348 7.251664 8.418040 6.365203 8.147453 9.461898 8.088093 10.349943 4.109859 4.408887 2.712292 3.027757 10.305654 2.097739 10.901205 4.439591 6.820052 8.857062 6.632550 9.065910 9.153139 7.739557 11.377847 10.100618 10.396933 5.259931 2.743356 8.059026 11.120877 9.423787 11.293481 10.242881 11.795936 5.354417 0.000000 7.771452 8.537438 10.151898 10.725721 8.650498 5.630107 4.750061 2.493935 1.017975 7.966661 9.249046 6.967254 9.014356 9.978505 9.200176 10.647507 4.473471 5.524934 3.368743 4.268701 10.860803 2.061547 11.612660 3.858441 7.672666 9.826236 6.957237 9.848033 10.298952 8.848932 11.720280 10.298582 10.586642 6.514852 4.306828 9.354901 11.552496 9.905972 11.933682 11.083307 12.555163 4.503801 1.764148 0.000000 C15H20N4O5 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 0 316.1842999999998 AuxInfo=1/0/N:23,16,21,20,18,15,24,19,13,11,10,22,17,12,14,9,8,7,6,5,4,1,3,2/CRV:4.3,5.3,7.3,8.3,12.3,13.3,17.2,18.2/rA:44OOOOONN2N2NCCCCCCCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s6s10;s1s11;s2s3s4;s5s13;s14;s6s7;s6;s17;s18s19;s4;s8s9s19;s21;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s18;s20;s5;s21;s21;s23;s23;s23;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3802168 0.1342465 0.1188568 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= 87300 LenC2= 14408 LenP2D= 44762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.23D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1176.86094998954 -1176.91943451492 -0.058484525382 -1177.20166875993 -0.282234245008 -1177.22002181903 -0.018353059103 -1177.23229565487 -0.012273835845 -1177.23525178557 -0.002956130695 -1177.23548016610 -0.000228380527 -1177.23550197768 -0.000021811585 -1177.23576068085 -0.000258703170 -1177.23576046155 0.000000219302 -1177.23576142543 -0.000000963882 -1177.23576158734 -0.000000161905 -1177.23576164541 -0.000000058078 -1177.23576164976 -0.000000004348 -1177.23576165005 -0.000000000294 -1177.23576165011 -0.000000000057 -1177.23576165 16 1.171949195396e+03 -7.100819530122e+03 2.577269394134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944380. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.30D+02 1.45D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.84D+02 2.78D+00. 132 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.59D-01 7.19D-02. 132 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.35D-04 1.62D-03. 96 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 3.57D-08 1.68D-05. 10 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 3.93D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.16D-15 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 636 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.306 -18.782 193.353 14.335 23.156 168.593 433.576 -53.848 338.589 46.589 67.185 307.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4955.400S 2018-03-15T04:31:43.000+01:00 -18.79254 -18.78866 -18.78544 -18.77382 -18.77349 -14.04662 -14.01462 -13.98552 -13.98036 -10.05643 -9.99263 -9.98165 -9.97980 -9.97608 -9.97004 -9.96579 -9.95848 -9.94943 -9.94401 -9.92543 -9.90746 -9.90018 -9.89991 -9.89396 -1.02621 -0.96227 -0.94858 -0.92858 -0.92036 -0.91334 -0.88242 -0.84183 -0.77715 -0.74670 -0.74295 -0.70072 -0.68739 -0.67025 -0.66484 -0.63225 -0.59062 -0.58144 -0.57433 -0.56331 -0.55318 -0.53270 -0.52180 -0.50800 -0.49353 -0.48328 -0.47436 -0.46578 -0.45165 -0.44861 -0.43592 -0.42641 -0.42166 -0.41516 -0.41184 -0.40016 -0.38920 -0.38568 -0.38225 -0.37535 -0.37159 -0.36493 -0.36114 -0.35481 -0.35323 -0.34414 -0.34299 -0.33636 -0.32418 -0.31497 -0.30583 -0.30118 -0.29825 -0.29596 -0.28233 -0.26122 -0.24682 -0.24016 -0.23151 -0.22782 -0.22497 -0.22059 -0.21164 -0.19150 -0.17646 -0.04437 -0.02269 -0.00168 0.00735 0.01965 0.04334 0.05552 0.05998 0.07254 0.08005 0.08708 0.09001 0.10148 0.10391 0.10911 0.11082 0.11339 0.11809 0.12277 0.12678 0.13139 0.13348 0.13994 0.14464 0.14693 0.15418 0.15784 0.16047 0.16138 0.16669 0.16943 0.17559 0.18254 0.18693 0.19235 0.20215 0.20303 0.20422 0.20943 0.21389 0.21832 0.22525 0.22763 0.24396 0.25143 0.25971 0.26131 0.26799 0.27114 0.27480 0.27891 0.28322 0.29180 0.29405 0.30166 0.30755 0.30865 0.31102 0.31690 0.32391 0.32534 0.32786 0.34047 0.34294 0.35031 0.36010 0.36261 0.36601 0.36981 0.37537 0.37989 0.38521 0.39529 0.39917 0.40004 0.41460 0.42134 0.43017 0.43423 0.43873 0.44444 0.45527 0.47622 0.47942 0.48168 0.49336 0.50977 0.51192 0.52008 0.52704 0.54417 0.55613 0.57245 0.58720 0.59981 0.62513 0.63174 0.63504 0.64727 0.67307 0.67838 0.69537 0.71153 0.71945 0.72234 0.72720 0.75715 0.76652 0.77784 0.79151 0.81155 0.82281 0.83733 0.83925 0.85145 0.86036 0.87239 0.87989 0.88448 0.90540 0.91075 0.92654 0.94103 0.94390 0.96316 0.96813 0.97371 0.99310 1.00848 1.02097 1.03202 1.03738 1.04231 1.06014 1.06198 1.06690 1.07544 1.08241 1.09003 1.10377 1.10863 1.11677 1.12705 1.13296 1.14965 1.16533 1.17700 1.18616 1.22087 1.23250 1.23503 1.26918 1.28153 1.29581 1.31771 1.33872 1.36207 1.39178 1.47355 1.48915 1.50610 1.59927 1.65205 1.72095 1.77329 1.82079 1.91414 22.33831 22.39626 22.45196 22.48993 22.50080 22.50734 22.52994 22.57405 22.59456 22.60422 22.62140 22.62782 22.63753 22.67853 22.76909 31.46095 31.50207 31.55313 31.57697 41.45196 41.52994 41.54622 41.56164 41.61879 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 O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.248888 -0.267076 -0.255444 -0.252459 -0.466414 -0.163275 -0.057378 -0.084961 -0.627369 -0.098357 -0.144996 -0.103063 -0.061802 0.298429 -0.374128 -0.721346 0.116174 -0.204757 0.126440 -0.424331 -0.223028 0.133424 -0.679944 -0.373388 0.267594 0.248091 0.288677 0.254235 0.210756 0.255850 0.237191 0.254444 0.234755 0.333288 0.243145 0.351356 0.201914 0.227569 0.209735 0.220873 0.229955 0.238316 0.320321 0.329876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N N N C C C C C C C C C C C C C C C -0.248888 -0.267076 -0.255444 -0.252459 -0.115058 -0.163275 -0.057378 -0.084961 0.022829 0.169237 0.103095 0.185613 0.192433 0.298429 0.092479 0.005043 0.116174 0.128530 0.126440 -0.181187 0.206455 0.133424 -0.019381 -0.135072 0.00000 -1.17576539e+00 9.36181857e-01 1.68854927e+00 2.60306115e+02 -1.87817360e+01 1.93352592e+02 1.43345194e+01 2.31555240e+01 1.68592966e+02 -0.0005 0.0003 0.0006 2.2401 7.0836 13.9949 22.8771 27.4179 39.2123 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5774 27.2721 39.2048 50.4672 66.7176 78.8811 93.1373 115.1134 127.4618 134.6950 156.3593 178.7706 197.1292 208.3619 219.0328 236.9848 241.0336 245.7037 263.5256 274.7867 298.4987 307.6161 320.4672 327.3022 386.2829 396.6698 412.0974 497.8144 508.7496 522.9042 533.7225 535.6374 559.4104 569.6325 603.6187 616.0586 629.2862 667.6702 671.1862 686.5459 723.8826 726.3576 747.8794 753.1296 787.5087 803.0815 804.9301 818.5042 830.5514 857.2851 860.1440 860.9741 896.3998 911.1709 914.5187 919.8522 922.3849 955.2957 969.7341 971.4936 979.3333 1020.9040 1038.9899 1044.3302 1057.5618 1060.0917 1094.9505 1098.3074 1110.9607 1137.7878 1140.1363 1164.0304 1171.7637 1197.3158 1209.1668 1231.8393 1241.6009 1251.6212 1258.4372 1264.4063 1272.7163 1285.4026 1297.3423 1310.9691 1322.0906 1326.8346 1334.2991 1342.1817 1362.3578 1365.9930 1378.1809 1393.2880 1395.6940 1411.7178 1428.7511 1443.0818 1445.4234 1458.1885 1461.2798 1467.4313 1480.1033 1491.5530 1496.3603 1541.2336 1578.1296 1621.8522 2968.2358 2984.2441 2993.0106 3019.6550 3026.2472 3034.4171 3039.0572 3055.9589 3071.8396 3090.5298 3098.9157 3100.6839 3122.6523 3130.8151 3162.2812 3186.5663 3215.1746 3549.9473 3584.3456 3708.2541 3.7800 5.2422 4.4633 3.6886 2.6802 4.4875 3.6810 4.4086 4.1508 4.1900 4.5054 2.9965 1.5062 3.2000 2.3015 1.3117 3.7785 2.1448 3.1068 4.2858 3.5747 3.0509 3.0725 2.8447 1.8084 2.0279 4.6231 5.1962 6.6760 1.1463 4.8444 4.5080 3.9858 4.8134 7.6094 4.3522 5.3187 9.5195 5.6759 6.4177 5.8142 6.4364 2.0606 2.3589 3.2568 5.4568 4.4521 1.1088 5.7611 4.9594 3.3769 4.2314 2.4564 2.2014 2.1356 1.6628 1.9706 2.4324 5.9300 2.2488 5.5143 3.5219 3.2818 3.7425 1.6331 2.3725 1.8480 1.9165 1.9893 1.9627 1.5736 2.2415 1.3029 1.8118 1.9966 1.4730 1.6876 2.1750 1.4583 1.3901 1.8333 1.6630 1.3621 1.8839 4.9939 1.4678 1.3992 2.0497 3.6284 1.2783 1.2814 1.2788 1.2694 1.6349 3.0329 3.1581 1.0966 1.0505 1.0413 1.0463 1.0466 1.0833 4.5537 6.2085 3.0285 1.7497 1.0577 1.0669 1.0360 1.0360 1.0852 1.1044 1.0862 1.0864 1.0883 1.0989 1.0984 1.1014 1.0999 1.1010 1.0920 1.0952 1.1046 1.0450 1.0668 1.1043 0.0011 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