Gaussian 09 GINC-KIMIK2133 CBGUSER 000042023 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.1855999999998 0 1 AuxInfo=1/0/N:22,23,21,20,18,8,9,11,12,16,7,19,14,15,10,13,17,6,5,4,1,3,2/E:(6,7)(8,9)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44OOOOO1NCCCC3CCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s1s8;s1s9;s10;s13;s2s14;s14;s3s5s13;s15;s4s16;s18s19;s3;s21;s4;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s18;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25520.inp" -scrdir="/scratch/" chk=000042023.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042023 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 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 20 21 21 21 22 22 22 23 23 23 11 12 10 15 17 21 19 23 17 7 8 9 10 24 25 11 26 27 12 28 29 13 30 31 32 33 14 17 15 16 18 19 34 20 35 20 36 22 37 38 39 40 41 42 43 44 1.4281 1.428 1.3437 1.3628 1.3757 1.4317 1.3635 1.4256 1.2498 1.4614 1.4695 1.4695 1.5055 1.0961 1.0991 1.526 1.0941 1.0978 1.526 1.0978 1.096 1.352 1.0948 1.097 1.0969 1.0947 1.4197 1.4342 1.3912 1.4059 1.3936 1.4017 1.0804 1.398 1.0835 1.3972 1.0878 1.5138 1.0954 1.0954 1.0935 1.095 1.0951 1.0955 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 17 19 7 7 8 6 6 6 10 10 24 6 6 6 11 11 26 6 6 6 12 12 28 2 2 7 1 1 1 8 8 30 1 1 1 9 9 32 10 10 14 13 13 15 2 2 14 14 14 19 3 3 5 15 15 20 4 4 16 18 18 19 3 3 3 22 22 37 21 21 21 39 39 40 4 4 4 42 42 43 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 15 21 23 8 9 9 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 13 13 8 30 31 30 31 31 9 32 33 32 33 33 14 17 17 15 16 16 14 18 18 19 34 34 5 13 13 20 35 35 16 20 20 19 36 36 22 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.8135 105.5454 117.6529 116.9811 110.7961 110.8003 110.0328 111.8825 110.2 110.8862 109.0113 108.7844 105.8774 109.8484 112.0727 110.551 106.2571 109.4594 108.5349 109.8178 110.2963 110.3191 109.3843 108.9042 108.0819 114.4952 113.1477 132.3571 110.3871 107.6477 109.4869 109.9325 111.6769 107.587 110.3776 109.5036 107.6942 111.6535 109.8987 107.5934 105.3117 126.2019 128.4864 105.7691 135.7047 118.5262 110.2261 125.6644 124.1095 118.6744 118.4049 122.9207 122.4396 112.3694 125.191 116.3966 121.9233 121.6801 119.3816 119.571 121.0474 121.2459 118.9843 119.7698 109.0097 109.3242 109.3227 109.8864 109.8881 109.3932 110.979 110.5865 110.5807 108.8777 108.8826 106.8194 111.6646 111.6726 107.0952 112.4128 106.801 106.8004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 15 15 10 10 21 21 17 17 17 23 23 19 19 19 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 24 24 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 7 7 10 10 17 17 10 10 14 14 13 13 16 16 13 13 15 15 2 2 14 14 14 14 34 34 15 15 35 35 4 4 16 16 3 3 3 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 11 11 11 12 12 12 10 10 15 15 17 17 21 21 21 19 19 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 8 30 31 9 32 33 7 13 14 18 5 13 22 37 38 16 20 42 43 44 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 2 13 2 13 2 13 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 14 17 14 17 15 16 15 16 3 5 3 5 2 18 2 18 19 34 19 34 20 35 20 35 4 20 4 20 19 36 19 36 18 36 18 36 39 40 41 39 40 41 39 40 41 -59.7294 -179.7219 63.6039 59.7766 -63.5322 179.7512 -179.9829 -0.015 0.011 -179.9713 0.0021 -179.9475 -179.9993 -59.8623 59.8626 -0.0067 -179.9964 63.413 -63.4084 -179.9995 -59.9981 178.5468 61.6485 177.5733 56.1182 -60.7801 -179.4947 62.6302 -58.592 -56.6202 -174.4954 64.2824 179.5255 58.8996 -60.4297 56.6536 -63.9724 176.6983 89.9631 -89.9969 -147.8988 32.1412 -32.8853 147.1547 57.9496 176.5568 -64.1022 179.3772 -62.0156 57.3254 -63.6085 54.9987 174.3397 -58.0348 64.0156 -176.6724 63.141 -174.8086 -55.4967 -178.9364 -56.886 62.4259 0.0129 179.977 179.9733 -0.0625 -0.0053 179.9784 -179.9684 0.0154 179.9958 0.0479 -0.0483 -179.9963 -0.0035 179.9791 -179.9906 -0.0081 -179.9746 0.0175 0.0076 179.9998 179.9926 -0.0268 0.0127 179.9933 179.9976 -0.0128 0.0058 179.9954 -0.0174 179.9944 -179.9981 0.0138 -179.9922 -0.0041 0.0183 -179.9937 -179.9965 -59.0538 59.0586 60.2139 -178.8434 -60.731 -60.2078 60.7349 178.8473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 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= 16290 NPrTT= 83167 LenC2= 13842 LenP2D= 43029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.60D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00344 0.00584 0.00756 0.01008 0.01161 0.01314 0.01353 0.01432 0.01641 0.01952 0.02035 0.02036 0.02051 0.02069 0.02101 0.02115 0.02121 0.02131 0.02148 0.02159 0.02173 0.02185 0.02672 0.03347 0.04524 0.05024 0.05175 0.05206 0.05458 0.05475 0.05663 0.05698 0.05827 0.05884 0.06322 0.06382 0.06533 0.06913 0.08678 0.08919 0.09009 0.09293 0.09870 0.10112 0.10701 0.10910 0.11209 0.11599 0.11717 0.13115 0.13369 0.13576 0.15440 0.15780 0.15997 0.16000 0.16001 0.16001 0.16007 0.16025 0.16107 0.16299 0.16564 0.19130 0.21258 0.21840 0.21944 0.22379 0.23002 0.23940 0.24607 0.24882 0.24985 0.25014 0.25046 0.25078 0.25998 0.26491 0.28407 0.29147 0.30341 0.31259 0.31762 0.33599 0.33810 0.33923 0.33970 0.34034 0.34087 0.34138 0.34156 0.34188 0.34195 0.34212 0.34228 0.34239 0.34247 0.34284 0.34306 0.34315 0.34434 0.34682 0.34880 0.35154 0.35499 0.35614 0.36909 0.37577 0.39751 0.40089 0.40330 0.40612 0.41716 0.42015 0.42843 0.44908 0.45624 0.45970 0.46978 0.48779 0.49982 0.52936 0.53966 0.56038 0.82704 RFO step: Lambda=-3.47933367D-08. 1 2 3 0.00221571 0.00000187 0.00000000 0.00000093 0.00000004 0.00000004 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 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 2.78470 2.78347 2.66114 2.68315 2.65378 2.82343 2.65589 2.76606 2.38291 2.81064 2.80567 2.80835 2.83320 2.08341 2.11124 2.90375 2.08725 2.11668 2.90542 2.11491 2.08938 2.64155 2.08366 2.10002 2.10002 2.08378 2.76556 2.77518 2.68161 2.67800 2.64937 2.67201 2.06074 2.65823 2.06553 2.69908 2.06648 2.88289 2.08804 2.08810 2.08855 2.08584 2.08595 2.09319 2.09327 2.07841 1.91182 1.85908 2.01447 2.04786 1.97810 1.96960 1.93826 1.94650 1.88946 1.95565 1.86390 1.91036 1.89487 1.91563 1.90792 1.93805 1.91277 1.90730 1.88178 1.90910 1.95001 1.89942 1.90174 1.91120 1.89206 2.03774 1.92742 2.31756 1.94262 1.84043 1.91370 1.93989 1.91042 1.91574 1.94216 1.91428 1.84167 1.90887 1.93989 1.91606 1.87162 2.15921 2.25232 1.84805 2.35430 2.08084 1.91857 2.19976 2.16485 2.05111 2.08645 2.14562 2.12934 1.94525 2.20858 2.03296 2.12653 2.12370 2.16486 1.99010 2.12823 2.10838 2.11443 2.06037 1.86394 1.89222 1.89100 1.96435 1.96403 1.88590 1.91527 1.93680 1.93665 1.88877 1.88874 1.89630 1.94245 1.94276 1.83567 1.91021 1.91584 1.91570 -1.01277 -3.11819 1.10358 1.02045 -1.09403 3.12639 -3.10638 0.00681 -0.00573 3.13882 0.00132 3.13855 -3.12947 -1.00868 1.03398 0.00369 -3.13670 1.06503 -1.07101 3.13861 -1.42758 2.80998 0.72089 2.63331 0.58769 -1.50140 3.05047 0.95205 -1.12197 -0.99414 -3.09256 1.11661 -3.04197 1.13407 -0.95459 0.99806 -1.10909 3.08544 1.40295 -1.70238 -2.81921 0.35865 -0.77113 2.40672 1.00189 3.04776 -1.11638 3.09735 -1.13996 0.97908 -1.12731 0.91857 3.03761 -1.01383 1.10381 -3.06096 1.12246 -3.04308 -0.92467 -3.09394 -0.97629 1.14211 -0.00527 3.12872 3.10177 -0.04742 0.00160 -3.13908 -3.13186 0.01065 3.12368 -0.02252 -0.02726 3.10973 0.00258 3.14129 -3.13976 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0.00002 0.00003 -0.00006 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00004 -0.00007 -0.00004 0.00004 -0.00007 -0.00002 -0.00015 -0.00009 -0.00003 0.00001 0.00010 0.00006 -0.00074 -0.00077 -0.00075 0.00000 -0.00006 0.00004 0.00000 0.00002 0.00038 0.00035 0.00038 0.00084 0.00081 0.00084 0.00040 0.00040 0.00037 -0.00006 -0.00006 -0.00009 -0.00042 -0.00045 -0.00037 0.00004 0.00001 0.00009 -0.00107 -0.00115 -0.00104 -0.00112 -0.00111 -0.00119 0.00012 0.00016 0.00014 0.00004 0.00009 0.00006 0.00013 0.00018 0.00015 -0.00010 0.00001 -0.00007 -0.00016 -0.00005 -0.00012 -0.00015 -0.00003 -0.00011 0.00016 0.00012 0.00024 0.00019 -0.00017 -0.00005 -0.00013 0.00000 -0.00010 -0.00013 -0.00015 -0.00019 0.00012 0.00009 0.00002 -0.00001 -0.00012 -0.00010 0.00001 0.00003 -0.00008 -0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00005 0.00002 0.00009 0.00002 0.00003 -0.00004 -0.00003 0.00004 -0.00009 -0.00002 -0.00005 -0.00004 -0.00006 -0.00005 -0.00003 -0.00006 -0.00004 -0.00003 -0.00005 0.00003 0.00001 0.00004 0.00000 0.00007 0.00001 0.00001 0.00005 -0.00005 0.00011 0.00013 0.00013 -0.00004 0.00002 0.00003 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00007 0.00004 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00008 0.00001 -0.00005 -0.00003 -0.00011 -0.00050 -0.00034 0.00022 -0.00002 -0.00007 -0.00013 0.00005 -0.00007 0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00004 0.00007 -0.00011 0.00005 0.00005 0.00000 -0.00006 0.00004 -0.00004 0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00004 0.00002 0.00012 -0.00014 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00007 0.00007 -0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00006 0.00002 0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00002 0.00011 -0.00002 -0.00002 0.00007 0.00005 0.00013 -0.00011 -0.00019 -0.00014 -0.00033 -0.00006 -0.00001 -0.00009 0.00008 0.00024 -0.00152 -0.00160 -0.00156 -0.00007 -0.00012 0.00014 0.00004 0.00009 0.00117 0.00121 0.00135 0.00217 0.00222 0.00236 0.00084 0.00083 0.00083 -0.00023 -0.00024 -0.00025 -0.00063 -0.00067 -0.00056 0.00023 0.00019 0.00029 -0.00185 -0.00220 -0.00183 -0.00218 -0.00196 -0.00231 0.00023 0.00027 0.00023 0.00024 0.00027 0.00023 0.00029 0.00032 0.00028 -0.00020 -0.00014 -0.00017 -0.00025 -0.00019 -0.00022 -0.00029 -0.00024 -0.00027 0.00011 0.00001 0.00044 0.00035 -0.00011 0.00009 -0.00001 0.00018 -0.00019 -0.00002 -0.00030 -0.00013 0.00007 0.00015 -0.00009 -0.00001 -0.00017 -0.00021 0.00005 0.00001 0.00003 0.00012 -0.00006 0.00003 -0.00006 -0.00001 -0.00002 0.00003 0.00009 0.00007 0.00000 -0.00002 -0.00002 0.00000 -0.00006 -0.00004 -0.00010 -0.00008 -0.00012 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00006 2.78473 2.78349 2.66119 2.68314 2.65385 2.82344 2.65590 2.76611 2.38286 2.81075 2.80580 2.80848 2.83316 2.08342 2.11127 2.90370 2.08721 2.11667 2.90539 2.11491 2.08939 2.64152 2.08367 2.10001 2.10002 2.08378 2.76554 2.77521 2.68154 2.67804 2.64940 2.67198 2.06074 2.65822 2.06552 2.69907 2.06648 2.88288 2.08805 2.08808 2.08854 2.08585 2.08596 2.09317 2.09325 2.07843 1.91174 1.85909 2.01441 2.04783 1.97799 1.96909 1.93792 1.94672 1.88943 1.95559 1.86378 1.91041 1.89480 1.91566 1.90790 1.93799 1.91278 1.90731 1.88182 1.90917 1.94991 1.89947 1.90179 1.91120 1.89200 2.03778 1.92739 2.31757 1.94266 1.84044 1.91366 1.93988 1.91046 1.91569 1.94218 1.91429 1.84166 1.90891 1.93987 1.91602 1.87164 2.15934 2.25218 1.84807 2.35431 2.08081 1.91857 2.19972 2.16489 2.05112 2.08640 2.14567 2.12934 1.94518 2.20866 2.03293 2.12651 2.12374 2.16485 1.99010 2.12824 2.10838 2.11442 2.06039 1.86394 1.89218 1.89104 1.96430 1.96406 1.88593 1.91527 1.93681 1.93667 1.88878 1.88874 1.89625 1.94242 1.94273 1.83565 1.91032 1.91583 1.91568 -1.01270 -3.11814 1.10370 1.02034 -1.09422 3.12625 -3.10672 0.00675 -0.00574 3.13873 0.00140 3.13879 -3.13099 -1.01028 1.03242 0.00362 -3.13681 1.06517 -1.07097 3.13870 -1.42641 2.81119 0.72224 2.63549 0.58991 -1.49904 3.05131 0.95288 -1.12114 -0.99437 -3.09280 1.11636 -3.04259 1.13340 -0.95515 0.99829 -1.10890 3.08574 1.40110 -1.70458 -2.82104 0.35647 -0.77309 2.40442 1.00212 3.04803 -1.11615 3.09758 -1.13969 0.97931 -1.12702 0.91889 3.03790 -1.01403 1.10368 -3.06113 1.12221 -3.04327 -0.92490 -3.09423 -0.97653 1.14184 -0.00517 3.12874 3.10220 -0.04707 0.00150 -3.13899 -3.13187 0.01083 3.12349 -0.02254 -0.02756 3.10960 0.00265 3.14143 -3.13984 -0.00106 3.13973 0.00103 -0.00064 -3.13935 3.14009 -0.00170 0.00177 -3.14002 -3.13878 0.00156 -0.00018 3.14017 -0.00080 3.13989 3.14099 -0.00151 3.13961 -0.00111 -0.00085 -3.14157 -3.14070 -1.05409 1.05601 1.06811 -3.12847 -1.01837 -1.06786 1.01875 3.12885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.009789 0.002215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.825300e-08 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 20 21 21 21 22 22 22 23 23 23 11 12 10 15 17 21 19 23 17 7 8 9 10 24 25 11 26 27 12 28 29 13 30 31 32 33 14 17 15 16 18 19 34 20 35 20 36 22 37 38 39 40 41 42 43 44 1.4736 1.473 1.4082 1.4199 1.4043 1.4941 1.4054 1.4637 1.261 1.4873 1.4847 1.4861 1.4993 1.1025 1.1172 1.5366 1.1045 1.1201 1.5375 1.1192 1.1057 1.3978 1.1026 1.1113 1.1113 1.1027 1.4635 1.4686 1.419 1.4171 1.402 1.414 1.0905 1.4067 1.093 1.4283 1.0935 1.5256 1.1049 1.105 1.1052 1.1038 1.1038 1.1077 1.1077 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 17 19 7 7 8 6 6 6 10 10 24 6 6 6 11 11 26 6 6 6 12 12 28 2 2 7 1 1 1 8 8 30 1 1 1 9 9 32 10 10 14 13 13 15 2 2 14 14 14 19 3 3 5 15 15 20 4 4 16 18 18 19 3 3 3 22 22 37 21 21 21 39 39 40 4 4 4 42 42 43 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 15 21 23 8 9 9 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 13 13 8 30 31 30 31 31 9 32 33 32 33 33 14 17 17 15 16 16 14 18 18 19 34 34 5 13 13 20 35 35 16 20 20 19 36 36 22 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 109.5393 106.5177 115.4205 117.3339 113.337 112.8495 111.0543 111.5261 108.2579 112.0506 106.7939 109.4556 108.5679 109.7577 109.3155 111.0419 109.5939 109.2805 107.8182 109.3833 111.7276 108.8289 108.9614 109.5038 108.4072 116.754 110.4333 132.7864 111.3039 105.449 109.6472 111.1474 109.4588 109.7639 111.2776 109.6799 105.5201 109.37 111.1476 109.7821 107.2361 123.7138 129.0484 105.8854 134.8916 119.2231 109.9262 126.0368 124.0369 117.5202 119.5447 122.9349 122.0023 111.4547 126.5425 116.4799 121.8413 121.6788 124.0373 114.0242 121.9385 120.8014 121.1479 118.0507 106.7956 108.4161 108.3463 112.5491 112.5308 108.0538 109.7368 110.9706 110.9618 108.2183 108.2171 108.6498 111.2945 111.3117 105.1762 109.4472 109.7698 109.7613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 15 15 10 10 21 21 17 17 17 23 23 19 19 19 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 24 24 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 7 7 10 10 17 17 10 10 14 14 13 13 16 16 13 13 15 15 2 2 14 14 14 14 34 34 15 15 35 35 4 4 16 16 3 3 3 37 37 37 38 38 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 11 11 11 12 12 12 10 10 15 15 17 17 21 21 21 19 19 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 8 30 31 9 32 33 7 13 14 18 5 13 22 37 38 16 20 42 43 44 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 2 13 2 13 2 13 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 14 17 14 17 15 16 15 16 3 5 3 5 2 18 2 18 19 34 19 34 20 35 20 35 4 20 4 20 19 36 19 36 18 36 18 36 39 40 41 39 40 41 39 40 -58.0273 -178.6591 63.2303 58.4676 -62.6833 179.1289 -177.9827 0.3903 -0.3283 179.841 0.0756 179.8256 -179.3055 -57.7931 59.2427 0.2113 -179.7196 61.0215 -61.3645 179.8291 -81.7943 161.0001 41.304 150.8778 33.6722 -86.0239 174.7789 54.5487 -64.2841 -56.9601 -177.1904 63.9769 -174.2919 64.9774 -54.6939 57.1848 -63.5459 176.7828 80.383 -97.5393 -161.5287 20.5489 -44.1825 137.8951 57.404 174.624 -63.9637 177.4649 -65.315 56.0972 -64.5899 52.6302 174.0425 -58.0882 63.2439 -175.3803 64.3122 -174.3557 -52.9799 -177.2697 -55.9376 65.4382 -0.3022 179.2627 177.7181 -2.7171 0.0918 -179.8558 -179.4421 0.6102 178.9734 -1.2905 -1.5617 178.1743 0.1477 179.9824 -179.8948 -0.0601 179.903 0.0707 -0.0393 -179.8716 179.9124 -0.104 0.1045 -179.9119 -179.8353 0.0903 -0.0091 179.9165 -0.051 179.8983 179.9654 -0.0853 179.8873 -0.0635 -0.0452 -179.996 -179.9429 -60.3903 60.5116 61.1995 -179.2479 -58.346 -61.1812 58.3713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1855999999998 AuxInfo=1/0/N:22,23,21,20,18,8,9,11,12,16,7,19,14,15,10,13,17,6,5,4,1,3,2/E:(6,7)(8,9)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44OOOOO1NCCCC3CCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s1s8;s1s9;s10;s13;s2s14;s14;s3s5s13;s15;s4s16;s18s19;s3;s21;s4;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s18;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.417035 0.000000 7.707480 4.557267 0.000000 10.148028 5.459241 5.042320 0.000000 6.147318 4.268421 2.301987 6.909480 0.000000 2.846307 3.182836 5.146000 8.000100 3.556612 0.000000 4.196878 2.397887 4.558091 7.339939 3.071365 1.461417 0.000000 2.426217 3.012763 5.899875 7.849899 4.730804 1.469519 2.412508 0.000000 2.425995 4.473692 6.278006 9.445101 4.347045 1.469514 2.412565 2.407998 0.000000 5.124319 1.343744 3.630640 5.834999 2.953809 2.458135 1.505533 2.897074 3.761347 0.000000 1.428111 4.456401 6.847690 8.865103 5.636705 2.451723 3.759139 1.525997 2.826838 4.299079 0.000000 1.427997 5.525979 7.167648 10.272165 5.325611 2.451269 3.758882 2.826573 1.526009 4.908881 2.351157 0.000000 6.077588 2.249873 2.334760 4.988299 2.384301 3.406664 2.614841 3.940315 4.719014 1.352011 5.163314 5.765148 0.000000 6.904604 2.259110 2.845812 3.660667 3.711835 4.451737 3.697860 4.591459 5.854023 2.203929 5.807492 6.826192 1.419724 0.000000 6.512708 1.362807 4.183187 4.106303 4.606361 4.299838 3.555589 4.092223 5.683328 2.155100 5.395526 6.655415 2.241546 1.391186 0.000000 8.152031 3.569283 2.969265 2.387336 4.566771 5.782392 5.082285 5.873845 7.195931 3.601390 6.979996 8.098317 2.617108 1.405864 2.404141 0.000000 6.511141 3.628218 1.375691 5.659724 1.249820 3.845703 3.213743 4.723200 4.945127 2.485009 5.750314 5.928913 1.434170 2.570358 3.646434 3.321483 0.000000 7.412724 2.452383 5.291424 3.671911 5.972906 5.493207 4.823198 5.020454 6.853927 3.509738 6.225476 7.746671 3.591301 2.460110 1.393647 2.845257 4.951297 0.000000 8.894137 4.096454 4.356932 1.363508 5.925932 6.716587 6.034043 6.554847 8.156481 4.529663 7.642205 9.022249 3.809301 2.415036 2.742837 1.401717 4.691259 2.435729 0.000000 8.568204 3.669001 5.327930 2.385689 6.508943 6.593810 5.926205 6.194456 8.007967 4.491823 7.312826 8.866812 4.178890 2.797115 2.372550 2.436594 5.348631 1.397991 1.397165 0.000000 8.486873 5.912027 1.431653 6.101202 2.718939 6.031804 5.553830 6.944971 6.978411 4.869575 7.751724 7.780067 3.663046 4.276859 5.611804 4.270241 2.402147 6.716940 5.611266 6.683457 0.000000 9.799763 6.901683 2.398519 5.800095 4.207143 7.391375 6.899551 8.173096 8.419971 6.028782 8.958387 9.177980 4.719010 4.950656 6.341275 4.498527 3.686623 7.240992 5.655448 6.912449 1.513754 0.000000 10.657084 6.205189 4.602323 1.425624 6.738975 8.403686 7.759672 8.446837 9.819651 6.293430 9.411746 10.632596 5.212593 4.104318 4.926749 2.698469 5.525020 4.813550 2.378107 3.669789 5.391577 4.792984 0.000000 4.803619 3.251328 4.330333 7.745619 2.496947 2.107930 1.096086 3.368705 2.635817 2.131467 4.556478 4.057273 2.830383 4.109065 4.248886 5.409897 2.971598 5.578025 6.502123 6.569047 5.119860 6.543772 8.003488 0.000000 4.386585 2.506168 5.462989 7.784496 4.052556 2.118725 1.099081 2.691193 2.684295 2.130790 4.092780 4.088368 3.391547 4.255167 3.807501 5.651646 4.153099 4.906800 6.444336 6.134939 6.503310 7.819698 8.340847 1.751725 0.000000 3.336895 2.467487 5.423443 6.873225 4.684319 2.136536 2.716344 1.094062 3.377023 2.584435 2.111968 3.798008 3.447379 3.828582 3.292897 5.018189 4.399826 4.137998 5.604186 5.236979 6.576125 7.672544 7.515375 3.723570 3.108835 0.000000 2.709235 3.067261 6.628910 8.236471 5.440357 2.120688 2.663496 1.097813 2.700482 3.257673 2.156397 3.255052 4.488500 5.031384 4.279180 6.351511 5.415054 5.056542 6.903122 6.353661 7.737968 8.971200 8.960813 3.665111 2.471595 1.779259 0.000000 2.704154 4.566582 6.983545 9.835343 5.094184 2.117515 2.662124 2.694194 1.097817 4.078393 3.248839 2.155449 5.215970 6.254912 5.881673 7.644487 5.618845 6.954208 8.504577 8.205938 7.769972 9.207854 10.322963 2.970003 2.462051 3.719841 2.520953 0.000000 3.361447 4.996710 6.093562 9.753216 3.944637 2.116454 2.673853 3.366737 1.096044 4.060370 3.809214 2.147974 4.836217 6.117246 6.145593 7.420882 4.775710 7.410691 8.501643 8.494694 6.611067 8.102116 9.997277 2.424541 3.055132 4.223905 3.711718 1.775791 0.000000 2.045979 4.812329 7.586635 9.028893 6.575376 3.400156 4.562910 2.160164 3.807317 4.932667 1.094785 3.285782 5.816326 6.245718 5.661054 7.349596 6.555085 6.271365 7.832788 7.355953 8.570103 9.696581 9.691994 5.462835 4.757890 2.451980 2.457345 4.037719 4.838431 0.000000 2.070766 4.817126 6.470697 8.696530 5.375450 2.761240 4.114522 2.183728 3.259931 4.490316 1.096977 2.630687 5.095701 5.761216 5.576479 6.817616 5.495030 6.457694 7.554654 7.395547 7.263775 8.415114 9.112954 4.793620 4.686045 2.447968 3.080017 3.949348 4.052663 1.768518 0.000000 2.070831 5.850921 6.818370 10.171232 5.035419 2.759626 4.113049 3.258450 2.183405 5.094808 2.630289 1.096920 5.723042 6.817959 6.839818 7.993696 5.686615 7.979067 8.990868 8.982022 7.293834 8.655200 10.408125 4.303593 4.680974 4.036134 3.953417 3.079351 2.486914 3.612836 2.431217 0.000000 2.046383 6.457375 8.082979 11.325655 6.107959 3.399499 4.562460 3.807466 2.159657 5.837737 3.286093 1.094667 6.726489 7.832750 7.642598 9.126347 6.825272 8.731284 10.063819 9.887650 8.613919 10.046163 11.679755 4.730127 4.751427 4.828522 4.045365 2.458715 2.495137 4.082653 3.613048 1.768450 0.000000 8.638839 4.401154 2.372185 2.672678 4.379253 6.210070 5.543467 6.478295 7.576327 4.152235 7.510088 8.453296 2.936249 2.142118 3.376104 1.080364 3.153344 3.925252 2.185873 3.430379 3.477415 3.486663 2.376010 5.697024 6.232355 5.678845 7.062537 8.126798 7.673797 7.970051 7.225255 8.231370 9.468794 0.000000 7.395024 2.767493 6.285968 4.555515 6.744158 5.751573 5.142412 5.081925 7.018800 4.032237 6.253894 7.873675 4.404894 3.440244 2.170946 3.928677 5.817194 1.083456 3.424182 2.172368 7.717101 8.301572 5.790073 5.997089 5.023701 4.270533 4.909436 6.974006 7.678987 6.155976 6.635842 8.227022 8.810925 5.008570 0.000000 9.367583 4.580719 6.361318 2.621320 7.596655 7.547754 6.909514 7.028195 8.946917 5.513137 8.091138 9.766780 5.263456 3.884848 3.363751 3.417331 6.432771 2.147411 2.155112 1.087767 7.687468 7.808650 4.038215 7.592177 7.037905 6.056163 7.109265 9.090429 9.485197 8.018771 8.206517 9.913242 10.782294 4.329172 2.494269 0.000000 8.778459 6.206912 2.070588 6.766929 2.692964 6.224373 5.602164 7.289233 7.024662 5.091338 8.175645 7.945411 4.003523 4.764326 6.035752 4.886424 2.684413 7.193466 6.232184 7.245947 1.095370 2.149262 6.088250 4.983520 6.477913 7.041932 8.003710 7.752785 6.521458 9.056333 7.775303 7.523188 8.692580 4.161697 8.157550 8.262476 0.000000 8.045846 6.206246 2.070609 6.766886 2.692984 5.821082 5.601466 6.754889 6.677101 5.090771 7.369174 7.298614 4.002979 4.763798 6.035149 4.886118 2.684415 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6.737393 2.179600 1.103839 4.620340 6.738200 7.963379 8.866716 9.846537 9.376368 7.966636 10.926645 9.516150 9.027400 10.224681 3.315465 8.237531 7.565649 2.548525 3.114775 1.789619 1.793330 0.000000 10.603567 6.409529 4.462612 2.132384 6.655664 8.346395 7.834445 8.910741 9.493808 6.424583 9.586052 10.112955 5.239940 4.209943 5.139996 2.853861 5.465708 5.146387 2.771678 4.092562 5.246661 4.592637 1.107668 7.988311 8.546636 8.219875 9.770014 10.344135 9.267522 10.235233 8.910756 9.481863 11.066138 2.382774 6.150168 4.496670 6.077943 5.821913 5.501878 3.916580 4.289167 0.000000 11.200752 6.416124 4.468319 2.132631 6.647959 8.657989 7.852686 9.282855 9.814010 6.432093 10.198674 10.668961 5.245213 4.214822 5.146559 2.856059 5.465606 5.152500 2.774398 4.097228 5.245188 4.591741 1.107713 7.929472 8.412220 8.591142 9.998229 10.532424 9.546098 10.861448 9.685310 10.183460 11.607371 2.382748 6.156572 4.501014 5.802395 6.090136 5.497104 4.312607 3.894824 1.808582 0.000000 12.088111 7.432305 5.933288 2.048192 8.127239 9.760202 9.121702 10.216696 10.987093 7.652830 10.982829 11.683219 6.552047 5.352458 6.056159 3.945521 6.910166 5.724976 3.328926 4.424539 6.706546 5.929921 1.099849 9.327202 9.695664 9.427199 10.993774 11.764260 10.809576 11.546953 10.366601 11.116796 12.666101 3.687573 6.612703 4.454990 7.399899 7.416188 6.766456 5.392198 5.369978 1.805750 1.805693 0.000000 0.3550751 0.1453216 0.1115390 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= 259 259 259 259 260 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 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= 16290 NPrTT= 83167 LenC2= 13696 LenP2D= 42328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.43D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 259 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1089.46596182886 -1089.44844529148 0.017516537374 -1089.69462051207 -0.246175220591 -1089.69287110437 0.001749407701 -1089.81309515461 -0.120224050243 -1089.83437675813 -0.021281603520 -1089.83582961560 -0.001452857468 -1089.83633967326 -0.000510057656 -1089.83635865024 -0.000018976976 -1089.83656316147 -0.000204511232 -1089.83656271232 0.000000449149 -1089.83656408343 -0.000001371112 -1089.83656418739 -0.000000103963 -1089.83656430403 -0.000000116633 -1089.83656431106 -0.000000007031 -1089.83656431141 -0.000000000354 -1089.83656431143 -0.000000000014 -1089.83656431143 -0.000000000004 -1089.83656431 18 1.086494391914e+03 -6.499570222056e+03 2.346560221684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680226. IVT= 244398 IEndB= 244398 NGot= 4160749568 MDV= 3471242415 LenX= 3471242415 LenY= 3471167990 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29817556e+00 6.52934425e-01 2.37993288e-02 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 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 0.028890549 -0.016651339 -0.006212519 0.017948469 -0.032999412 0.011210146 -0.017113922 -0.022559907 -0.003515612 -0.022752166 -0.025672121 -0.004873550 0.010409634 0.012870518 0.003524655 -0.004839710 0.005232509 -0.007163076 -0.013619015 0.006980908 0.003556577 0.001009639 0.002325480 -0.016424720 -0.001007931 0.009831877 -0.006862302 0.069108711 0.029986711 0.022658094 -0.009230324 -0.008394056 -0.001171100 0.003441322 0.011007822 0.009587695 -0.017360573 0.014664003 -0.007254516 -0.032494426 -0.003489443 -0.009957466 -0.026778507 -0.032690941 -0.005703367 0.009766619 0.008469106 0.002376062 0.012147507 0.008128103 0.002673113 -0.000647968 0.001144552 -0.000442183 0.013390204 0.024529441 0.002031957 -0.000144578 -0.024368571 0.002084174 -0.002503818 0.025184867 -0.003150135 -0.005097832 -0.008579594 -0.000725686 -0.019245018 0.006588442 -0.006669513 -0.000550324 0.006861707 -0.002971541 0.001833830 -0.011909801 0.008661720 -0.007887705 0.000378752 0.002271188 0.003603055 -0.010950063 0.007111818 0.007601186 -0.008056238 0.009385049 -0.002901103 0.005805140 0.002896939 0.003292964 -0.005689746 -0.001110957 -0.007299271 0.007327583 -0.004611558 -0.006596335 0.008114788 -0.003845269 0.006485012 -0.001434921 0.001237600 -0.001779175 0.004655278 -0.000968944 0.002655589 -0.005667205 0.001403831 -0.004545944 -0.002329552 -0.001209708 0.005351356 0.004033161 0.004964664 0.007415895 0.003348956 -0.001534880 -0.000058486 0.006299217 -0.000580015 -0.000945653 -0.001166549 -0.006991143 -0.004751296 -0.000060356 0.005241214 0.006171050 0.006616695 -0.002568449 0.003994860 0.007269524 0.004575119 -0.004366369 -0.004985324 -0.000933406 0.069108711 0.012492143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.86614591940 -1089.86623860439 -0.000092684993 -1089.86623670974 0.000001894655 -1089.86621016996 0.000026539775 -1089.86621020479 -0.000000034832 -1089.86621054528 -0.000000340488 -1089.86621081150 -0.000000266223 -1089.86621084868 -0.000000037179 -1089.86621085098 -0.000000002294 -1089.86621085103 -0.000000000050 -1089.86621085104 -0.000000000012 -1089.86621085 11 1.084739541301e+03 -6.410023768158e+03 2.303088220846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680226. IVT= 244398 IEndB= 244398 NGot= 4160749568 MDV= 3471242415 LenX= 3471242415 LenY= 3471167990 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837752 -18.806615 -18.794754 -18.758434 -18.752798 -13.995517 -10.033649 -9.982601 -9.969726 -9.963704 -9.960304 -9.952933 -9.934543 -9.933903 -9.933724 -9.931216 -9.929205 -9.921762 -9.918720 -9.916184 -9.912932 -9.911011 -9.902903 -1.026713 -1.005111 -0.970344 -0.927294 -0.926010 -0.840807 -0.789763 -0.752275 -0.709246 -0.704446 -0.693898 -0.685059 -0.662824 -0.635233 -0.610619 -0.590600 -0.582788 -0.562005 -0.553194 -0.534244 -0.511078 -0.499614 -0.484865 -0.470255 -0.454743 -0.443037 -0.437994 -0.425703 -0.419266 -0.416551 -0.414983 -0.413762 -0.410204 -0.403966 -0.397225 -0.392312 -0.377060 -0.375351 -0.372486 -0.362973 -0.359235 -0.358500 -0.355939 -0.348162 -0.342150 -0.335366 -0.331559 -0.325961 -0.315399 -0.310564 -0.303683 -0.301607 -0.284713 -0.275433 -0.266255 -0.257295 -0.251524 -0.230281 -0.210457 -0.197746 -0.194211 -0.168896 -0.083418 -0.048481 -0.023258 0.038383 0.040120 0.051356 0.057959 0.066889 0.076587 0.083646 0.089467 0.097457 0.103079 0.104385 0.111788 0.115423 0.125576 0.131034 0.131944 0.134682 0.137190 0.145972 0.152824 0.154431 0.154704 0.158487 0.164083 0.166900 0.167447 0.174625 0.178361 0.181887 0.184212 0.187933 0.189423 0.196647 0.197751 0.201073 0.208875 0.212339 0.216836 0.220058 0.228649 0.235148 0.243776 0.246752 0.254256 0.263709 0.267135 0.271996 0.274698 0.277262 0.286712 0.293711 0.299070 0.299996 0.304631 0.310420 0.317484 0.322281 0.325877 0.328105 0.334442 0.340839 0.346619 0.353857 0.356053 0.365219 0.367957 0.372367 0.377592 0.381644 0.386289 0.394843 0.394971 0.400333 0.414932 0.424133 0.426017 0.430563 0.434279 0.443798 0.450916 0.464044 0.475043 0.482927 0.486133 0.491420 0.505338 0.506833 0.518115 0.542266 0.556625 0.566773 0.577520 0.605425 0.625826 0.636399 0.648398 0.672179 0.690791 0.695960 0.708143 0.713130 0.749180 0.755285 0.767987 0.783920 0.799079 0.807627 0.821144 0.839512 0.847065 0.853802 0.854809 0.870005 0.877535 0.888246 0.903755 0.916460 0.920769 0.933793 0.947940 0.960329 0.975063 0.986868 0.991390 1.005614 1.013199 1.023818 1.036977 1.050967 1.065079 1.066161 1.072644 1.075565 1.081496 1.093194 1.102436 1.121134 1.122563 1.132088 1.143171 1.146002 1.164273 1.168892 1.189511 1.201799 1.214368 1.234977 1.243879 1.261836 1.273315 1.322459 1.354577 1.406943 1.457319 1.487110 1.531107 1.695896 1.710240 1.736748 1.767912 1.824284 22.299028 22.467956 22.483585 22.490357 22.510149 22.544838 22.558345 22.567460 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85935 0.95002 0.90134 1.09534 0.95725 1.34770 0.34511 0.16932 0.48994 1.13239 0.85924 0.95555 0.90625 1.09122 1.10901 1.21836 0.27654 0.27342 0.43720 1.13241 0.85926 0.94957 0.91030 1.12894 1.03995 1.24237 0.32371 0.25057 0.45443 1.13233 0.85936 0.94515 0.90311 1.03827 1.10816 1.28247 0.24941 0.29279 0.45495 1.13252 0.85918 0.97235 0.86435 1.12023 1.21259 1.04627 0.31718 0.35894 0.38494 1.15940 0.83090 0.83068 0.74697 0.97065 0.92609 1.10938 0.16315 0.05988 0.30234 1.17424 0.81412 0.72481 0.72531 0.82940 0.98611 0.85536 0.06567 0.20139 0.12269 1.17432 0.81419 0.73343 0.61552 0.92658 0.81012 0.90395 0.15194 0.09552 0.11212 1.17433 0.81421 0.73459 0.61076 0.84403 0.88651 0.90492 0.10242 0.15687 0.11834 1.17453 0.81368 0.77735 0.37802 0.94867 0.73099 0.80817 -0.13029 -0.00114 0.16291 1.17441 0.81415 0.74443 0.61538 0.80487 0.86582 0.91570 0.10825 0.14502 0.13525 1.17441 0.81414 0.74451 0.61334 0.93280 0.74087 0.91221 0.17657 0.07748 0.13219 1.17421 0.81383 0.73860 0.50246 0.89748 0.89246 0.86456 -0.04376 0.00690 0.22135 1.17429 0.81378 0.74781 0.44575 0.91834 0.89390 0.81599 -0.09196 -0.15460 0.19164 1.17434 0.81381 0.76412 0.34917 0.74065 0.97055 0.85595 0.04976 -0.04506 0.19103 1.17426 0.81395 0.73930 0.59507 0.89211 0.94071 0.81632 0.12612 0.16827 0.25989 1.17458 0.81369 0.79529 0.26972 0.79103 0.91556 0.74811 0.08652 0.07628 0.16133 1.17433 0.81413 0.74746 0.55228 0.90545 0.93557 0.79386 0.05175 0.14390 0.22585 1.17447 0.81395 0.77264 0.33386 0.76275 0.95661 0.80687 0.00467 -0.13373 0.18565 1.17435 0.81412 0.74871 0.56237 0.90650 0.91725 0.79885 0.07713 0.11363 0.23008 1.17444 0.81421 0.75036 0.59592 0.93472 0.66574 0.97401 0.08119 0.03929 0.18469 1.17422 0.81436 0.72575 0.68425 0.86946 0.92402 0.92625 0.13228 0.21365 0.21545 1.17435 0.81432 0.74847 0.68698 0.91292 0.76591 0.95628 0.19333 0.09587 0.18730 0.50484 0.23002 0.50811 0.28278 0.51264 0.24929 0.50928 0.30158 0.51012 0.29998 0.51280 0.25865 0.51580 0.27050 0.51207 0.29337 0.51189 0.29319 0.51581 0.27133 0.51009 0.19518 0.51164 0.23330 0.51068 0.23310 0.51280 0.25747 0.51285 0.25676 0.50722 0.27573 0.50890 0.26393 0.50894 0.26494 0.51163 0.26592 0.51168 0.26651 0.51306 0.24196 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 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 -0.247798 -0.259199 -0.291509 -0.266005 -0.268548 -0.099458 -0.499107 -0.337680 -0.346980 0.337111 -0.323284 -0.318513 -0.068092 0.245079 0.135690 -0.526005 0.167886 -0.344577 0.322275 -0.342982 -0.214565 -0.679683 -0.535721 0.265136 0.209111 0.238072 0.189134 0.189896 0.228550 0.213701 0.194557 0.194923 0.212861 0.294737 0.255061 0.256224 0.229723 0.230389 0.217050 0.227168 0.226117 0.222455 0.221819 0.244979 0.00000 -1.39293273e+00 7.75251124e-01 2.75869688e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5405 1.9705 0.0701 4.0525 -138.1541 -122.4909 -136.7275 -9.5314 8.7607 -3.6579 -5.6966 9.9666 -4.2700 -9.5314 8.7607 -3.6579 -187.3344 -3.0507 14.9437 -18.8114 76.2523 23.6693 -3.1858 2.2369 -6.8676 0.7395 -9029.2525 -2970.4693 -637.9932 143.2136 341.4776 -37.8936 -82.4991 -14.3676 -58.5375 -1905.5614 -1565.1398 -684.8073 -74.7494 -52.2025 12.3634 0 -1089.8662109 8.766E-9 1.423E-5 -4.2352731,7.4098961,-3.1746229,-7.0863663,6.5133297,-2.7195794 C01 [X(C17H21N1O5)] -1.3929327 0.7752511 0.027587 @ 0.000005089 0.000006882 0.000000209 -0.000033298 0.000003615 -0.000023443 -0.000000645 -0.000027470 0.000006969 0.000018254 0.000004285 0.000013009 -0.000004351 -0.000003773 -0.000009473 -0.000046305 -0.000001351 -0.000037431 -0.000002341 -0.000004632 0.000013519 0.000019160 -0.000051461 0.000004162 0.000013608 -0.000002973 -0.000001386 -0.000002788 -0.000002684 -0.000011680 -0.000005791 0.000010563 0.000018825 0.000001726 -0.000027062 -0.000000302 0.000036124 -0.000018914 0.000005545 0.000004094 0.000006146 0.000027722 0.000042539 0.000027439 0.000023246 -0.000027478 -0.000017279 -0.000011349 -0.000013432 0.000028350 -0.000000697 -0.000010921 -0.000017716 -0.000000723 -0.000010508 -0.000005715 0.000000117 -0.000006653 0.000021138 0.000007326 0.000015378 0.000031999 -0.000019770 0.000016091 0.000010803 -0.000005054 0.000024542 0.000023616 0.000013302 -0.000004321 0.000007119 0.000004034 0.000003054 0.000023043 0.000005198 -0.000005180 0.000009818 0.000000417 0.000005694 0.000011297 -0.000004569 -0.000000820 0.000002508 0.000001782 0.000006932 0.000003935 -0.000000238 -0.000007250 -0.000012200 -0.000003962 0.000004450 -0.000008540 -0.000004941 -0.000000425 -0.000000029 -0.000006597 -0.000002304 0.000002277 -0.000008460 0.000003101 0.000009074 0.000003021 0.000001925 0.000004519 0.000012393 0.000002579 -0.000005277 0.000013353 -0.000007187 -0.000000814 -0.000005283 -0.000001508 -0.000005934 -0.000003490 0.000003025 -0.000003303 -0.000007199 -0.000006125 -0.000005982 -0.000007383 -0.000005167 -0.000002706 -0.000007041 -0.000006263 -0.000013258 0.000000670 -0.000005985 -0.000008995 0.000002369 -0.000010318 -0.000000358 0.000003282 298.1855999999998 AuxInfo=1/0/N:22,23,21,20,18,8,9,11,12,16,7,19,14,15,10,13,17,6,5,4,1,3,2/E:(6,7)(8,9)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44OOOOO1NCCCC3CCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s1s8;s1s9;s10;s13;s2s14;s14;s3s5s13;s15;s4s16;s18s19;s3;s21;s4;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s18;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000042023 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:22,23,21,20,18,8,9,11,12,16,7,19,14,15,10,13,17,6,5,4,1,3,2/E:(6,7)(8,9)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44OOOOO1NCCCC3CCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s1s8;s1s9;s10;s13;s2s14;s14;s3s5s13;s15;s4s16;s18s19;s3;s21;s4;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s18;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18131.inp" -scrdir="/scratch/" chk=000042023-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 000042023 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 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000037 0.067961 0.018743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.483104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1932.3298464509 272 636 272 85 85 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 0 298.1855999999998 AuxInfo=1/0/N:22,23,21,20,18,8,9,11,12,16,7,19,14,15,10,13,17,6,5,4,1,3,2/E:(6,7)(8,9)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44OOOOO1NCCCC3CCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s1s8;s1s9;s10;s13;s2s14;s14;s3s5s13;s15;s4s16;s18s19;s3;s21;s4;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s18;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.642316 0.000000 7.884859 4.653213 0.000000 10.468791 5.575521 5.224556 0.000000 6.311291 4.369159 2.332188 7.106135 0.000000 2.897449 3.176615 5.313147 8.150129 3.779363 0.000000 4.316652 2.476229 4.606929 7.511885 3.096956 1.487328 0.000000 2.485548 3.253877 6.455522 8.449006 5.174865 1.484696 2.483143 0.000000 2.485364 4.612924 6.047147 9.480396 4.117819 1.486113 2.477353 2.449119 0.000000 5.285026 1.408215 3.702202 6.013997 2.999081 2.469081 1.499266 3.186626 3.740795 0.000000 1.473599 4.541575 7.325228 9.280724 6.080194 2.471409 3.822967 1.536596 2.875641 4.467533 0.000000 1.472950 5.575773 6.966691 10.206060 5.219966 2.467591 3.816169 2.871396 1.537480 4.866734 2.406857 0.000000 6.273502 2.304670 2.374331 5.123588 2.439668 3.508038 2.654983 4.397908 4.624909 1.397850 5.492887 5.666852 0.000000 7.152637 2.324446 2.909353 3.743911 3.806277 4.547063 3.789420 5.095630 5.835369 2.303924 6.141835 6.751541 1.463472 0.000000 6.782938 1.419860 4.271569 4.163306 4.722070 4.352159 3.670440 4.496764 5.786751 2.266279 5.607956 6.664702 2.300501 1.419047 0.000000 8.407485 3.653260 3.020610 2.489820 4.649095 5.888481 5.177592 6.432657 7.138677 3.708510 7.371283 7.977554 2.660351 1.417138 2.446538 0.000000 6.675680 3.711094 1.404322 5.845465 1.260982 4.002595 3.234111 5.208844 4.729781 2.527741 6.168986 5.770339 1.468561 2.646944 3.740141 3.391569 0.000000 7.708471 2.514709 5.387573 3.689505 6.095784 5.532752 4.953625 5.400667 7.005265 3.628422 6.402510 7.777001 3.658462 2.491265 1.401988 2.896610 5.053903 0.000000 9.166363 4.171675 4.421719 1.405437 6.018924 6.796359 6.140131 7.084300 8.151287 4.641615 7.984592 8.922578 3.857247 2.420605 2.763316 1.413968 4.771115 2.465026 0.000000 8.863770 3.741697 5.424322 2.376922 6.630886 6.653689 6.054897 6.651952 8.099960 4.617590 7.567118 8.840528 4.248464 2.824705 2.388093 2.485166 5.454573 1.406673 1.428291 0.000000 8.645329 6.052737 1.494097 6.369957 2.728351 6.235487 5.608021 7.519142 6.684350 4.967002 8.289251 7.545982 3.748189 4.403307 5.759822 4.394495 2.450669 6.878305 5.752302 6.852577 0.000000 9.965213 7.032947 2.424237 6.058100 4.222489 7.581506 6.957554 8.781889 8.124533 6.126278 9.515135 8.914628 4.787943 5.050582 6.468343 4.597530 3.726446 7.383384 5.778101 7.063778 1.525559 0.000000 11.072789 6.427572 4.888898 1.463735 7.046715 8.694020 8.039377 9.198489 9.907856 6.579323 9.998449 10.636132 5.456566 4.286749 5.082626 2.871875 5.821469 4.912004 2.450917 3.722333 5.760283 5.137823 0.000000 4.795589 3.350211 4.249502 7.881137 2.342753 2.110709 1.102493 3.393274 2.528303 2.102012 4.574220 3.982890 2.792265 4.151575 4.356793 5.442105 2.850588 5.713749 6.566096 6.685151 5.017334 6.456726 8.229772 0.000000 4.623834 2.658502 5.473593 7.991806 3.994381 2.169790 1.117219 2.652232 2.986728 2.147508 4.134090 4.351919 3.423907 4.371398 3.987280 5.773487 4.126516 5.126677 6.601059 6.338633 6.497867 7.829795 8.633249 1.802249 0.000000 3.433256 2.505164 6.248199 7.586868 5.338848 2.123475 2.692591 1.104524 3.403074 2.866001 2.172423 3.857533 4.047803 4.450294 3.649902 5.740013 5.109209 4.403124 6.231935 5.676652 7.461884 8.608597 8.443789 3.745940 2.835549 0.000000 2.778401 3.716087 7.197008 9.169310 5.757346 2.157118 2.801747 1.120100 2.757577 3.733254 2.179992 3.317030 5.067865 5.785274 5.074515 7.166420 5.884919 5.918121 7.780341 7.250302 8.246623 9.558290 9.974287 3.669499 2.522065 1.797705 0.000000 2.770757 5.025508 6.819643 10.191982 4.777202 2.166213 2.809687 2.764172 1.119165 4.255242 3.316934 2.175910 5.288528 6.494437 6.320455 7.853158 5.448980 7.501968 8.828480 8.682428 7.453490 8.928463 10.679630 2.848050 2.906362 3.776633 2.600506 0.000000 3.433213 4.967024 5.487167 9.449852 3.388253 2.119344 2.678550 3.399610 1.105654 3.845047 3.859925 2.172882 4.453826 5.801478 6.010838 7.024972 4.218743 7.324338 8.169885 8.304358 5.923589 7.400474 9.720759 2.273002 3.360066 4.225170 3.768288 1.804569 0.000000 2.062262 5.059156 8.271324 9.771248 7.110559 3.436083 4.659252 2.190755 3.856657 5.237415 1.102626 3.333697 6.327133 6.823420 6.105487 8.030319 7.131503 6.709107 8.491884 7.911791 9.302054 10.492646 10.601365 5.499500 4.785828 2.560975 2.482950 4.101724 4.892642 0.000000 2.123121 4.567337 6.910441 8.754291 5.915646 2.750783 4.104629 2.175724 3.290413 4.465544 1.111283 2.681149 5.262841 5.816235 5.411325 6.922707 5.893707 6.181183 7.528712 7.209199 7.859527 8.990009 9.409015 4.808410 4.645662 2.479919 3.098795 4.005613 4.077263 1.810914 0.000000 2.122972 5.612758 6.509724 9.746112 4.992438 2.738173 4.088905 3.275951 2.175351 4.865502 2.676857 1.111283 5.439217 6.463670 6.517750 7.572401 5.454008 7.621625 8.533208 8.560396 7.040805 8.326227 10.093058 4.224740 4.837312 4.065241 3.997108 3.095075 2.477475 3.664807 2.468843 0.000000 2.062694 6.596013 7.723602 11.237413 5.827685 3.434345 4.653659 3.857131 2.191584 5.816011 3.334605 1.102689 6.585250 7.746205 7.711081 8.965902 6.537080 8.850897 9.960494 9.915167 8.148822 9.547683 11.612559 4.651341 5.110559 4.893325 4.109413 2.480389 2.561884 4.113553 3.666076 1.811168 0.000000 8.885937 4.497351 2.424822 2.804636 4.462339 6.349174 5.638678 7.077717 7.464318 4.262925 7.965881 8.297934 2.989034 2.172909 3.434193 1.090498 3.228335 3.986945 2.205707 3.486618 3.605006 3.584850 2.594431 5.708532 6.333391 6.497542 7.848552 8.229094 7.195369 8.712970 7.463600 7.817310 9.226910 0.000000 7.704003 2.822503 6.390150 4.564829 6.874770 5.770419 5.283120 5.365303 7.248659 4.148821 6.338523 7.966452 4.478052 3.481071 2.185678 3.989577 5.925488 1.093029 3.465244 2.188226 7.884172 8.451357 5.877917 6.164805 5.276731 4.304281 5.750741 7.642374 7.709989 6.472001 6.227311 7.909757 9.039433 5.079835 0.000000 9.696575 4.676393 6.450093 2.534817 7.723084 7.618972 7.062905 7.489555 9.083518 5.656850 8.344475 9.771721 5.341086 3.917170 3.397966 3.453426 6.540592 2.183082 2.169053 1.093533 7.847801 7.945843 3.996384 7.736143 7.281499 6.462422 8.051825 9.644903 9.338963 8.585404 7.981309 9.491832 10.858301 4.366302 2.546319 0.000000 8.894179 6.307516 2.120450 7.023295 2.654690 6.403453 5.618088 7.750107 6.735825 5.144247 8.630412 7.742082 4.055277 4.862985 6.151993 4.990669 2.696889 7.324722 6.354510 7.390563 1.104944 2.200237 6.455089 4.878671 6.400041 7.768146 8.356966 7.375064 5.905542 9.655059 8.328190 7.369192 8.268620 4.276228 8.292358 8.401890 0.000000 8.143494 6.316133 2.119572 7.041824 2.674560 5.988003 5.601309 7.315386 6.268491 5.147574 7.914487 6.967565 4.062441 4.876033 6.164065 5.007518 2.706428 7.339299 6.372332 7.407524 1.104973 2.200035 6.471797 4.977606 6.582489 7.372765 8.094963 7.109094 5.448832 8.962948 7.433423 6.379003 7.498652 4.293092 8.306430 8.419499 1.788471 0.000000 10.643677 8.046805 3.396386 7.078303 4.856363 8.356959 7.771531 9.623967 8.753644 7.063901 10.306288 9.505082 5.768891 6.130661 7.545019 5.701842 4.584705 8.484471 6.865653 8.164398 2.165087 1.105215 6.064348 7.169348 8.652143 9.529712 10.389802 9.546030 7.939986 11.316820 9.779586 8.900141 10.045624 4.681312 9.549298 9.034631 2.548479 2.548110 0.000000 9.902071 7.042291 2.680453 5.613361 4.657915 7.654499 7.180977 8.760599 8.278796 6.250291 9.374984 8.925519 4.893537 4.967992 6.365048 4.364558 4.013007 7.176574 5.439438 6.755632 2.179665 1.103779 4.643412 6.810150 8.110851 8.521159 9.624254 9.167861 7.633157 10.318159 8.741324 8.236537 9.610810 3.336883 8.251317 7.584842 3.114928 2.548526 1.789584 0.000000 10.529982 7.034909 2.681360 5.590402 4.646642 7.984827 7.194379 9.128010 8.639200 6.247863 9.988638 9.544227 4.887893 4.955529 6.353719 4.345554 4.006787 7.162039 5.418890 6.737393 2.179600 1.103840 4.620340 6.738200 7.963379 8.866716 9.846537 9.376369 7.966636 10.926645 9.516151 9.027400 10.224681 3.315465 8.237531 7.565649 2.548525 3.114775 1.789619 1.793330 0.000000 10.603566 6.409528 4.462612 2.132384 6.655664 8.346394 7.834445 8.910740 9.493808 6.424583 9.586051 10.112955 5.239939 4.209942 5.139996 2.853861 5.465708 5.146387 2.771678 4.092562 5.246660 4.592637 1.107668 7.988310 8.546635 8.219874 9.770014 10.344134 9.267522 10.235233 8.910756 9.481862 11.066138 2.382774 6.150168 4.496671 6.077942 5.821912 5.501878 3.916579 4.289167 0.000000 11.200752 6.416123 4.468320 2.132631 6.647960 8.657989 7.852686 9.282855 9.814010 6.432093 10.198674 10.668962 5.245213 4.214823 5.146559 2.856059 5.465607 5.152500 2.774399 4.097228 5.245189 4.591741 1.107713 7.929472 8.412220 8.591142 9.998229 10.532424 9.546099 10.861448 9.685310 10.183460 11.607372 2.382749 6.156571 4.501015 5.802396 6.090136 5.497105 4.312607 3.894825 1.808582 0.000000 12.088110 7.432305 5.933288 2.048191 8.127239 9.760202 9.121701 10.216696 10.987092 7.652830 10.982829 11.683219 6.552046 5.352458 6.056159 3.945521 6.910167 5.724976 3.328926 4.424538 6.706546 5.929921 1.099849 9.327202 9.695663 9.427199 10.993773 11.764260 10.809576 11.546952 10.366601 11.116795 12.666101 3.687573 6.612702 4.454991 7.399898 7.416188 6.766456 5.392197 5.369978 1.805750 1.805693 0.000000 C17H21NO5 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 0 298.1855999999998 AuxInfo=1/0/N:22,23,21,20,18,8,9,11,12,16,7,19,14,15,10,13,17,6,5,4,1,3,2/E:(6,7)(8,9)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44OOOOO1NCCCC3CCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s1s8;s1s9;s10;s13;s2s14;s14;s3s5s13;s15;s4s16;s18s19;s3;s21;s4;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s18;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3550751 0.1453217 0.1115390 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= 16290 NPrTT= 83167 LenC2= 13696 LenP2D= 42328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.43D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 259 259 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1089.52102521421 -1089.48102899242 0.039996221792 -1089.72128818030 -0.240259187887 -1089.73113279672 -0.009844616412 -1089.85674752367 -0.125614726952 -1089.86399192181 -0.007244398138 -1089.86568201268 -0.001690090870 -1089.86612999525 -0.000447982572 -1089.86615337124 -0.000023375992 -1089.86621969082 -0.000066319585 -1089.86621931825 0.000000372577 -1089.86622025006 -0.000000931812 -1089.86622036920 -0.000000119138 -1089.86622041554 -0.000000046338 -1089.86622042150 -0.000000005965 -1089.86622042174 -0.000000000241 -1089.86622042173 0.000000000015 -1089.86622042173 -0.000000000005 -1089.86622042 18 1.084739419680e+03 -6.410023547821e+03 2.303088061268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448835. 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= 37128 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= 1.59D-14 1.00D-09 XBig12= 5.06D+02 8.56D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.35D+02 2.65D+00. 132 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 9.78D-01 5.66D-02. 132 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.31D-04 1.93D-03. 86 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 5.42D-08 2.57D-05. 11 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 6.56D-12 2.85D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.67D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 627 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.254 -10.585 234.497 24.029 1.883 134.092 474.242 -25.674 434.984 71.843 4.340 223.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4486.200S Mon May 8 20:55:40 2017 -18.83775 -18.80662 -18.79476 -18.75845 -18.75280 -13.99552 -10.03366 -9.98261 -9.96973 -9.96370 -9.96030 -9.95293 -9.93454 -9.93391 -9.93373 -9.93122 -9.92920 -9.92176 -9.91872 -9.91619 -9.91293 -9.91101 -9.90291 -1.02671 -1.00511 -0.97035 -0.92730 -0.92601 -0.84081 -0.78976 -0.75228 -0.70925 -0.70445 -0.69390 -0.68506 -0.66282 -0.63523 -0.61062 -0.59060 -0.58279 -0.56201 -0.55319 -0.53425 -0.51108 -0.49962 -0.48486 -0.47026 -0.45475 -0.44304 -0.43799 -0.42571 -0.41927 -0.41655 -0.41499 -0.41376 -0.41020 -0.40397 -0.39723 -0.39231 -0.37706 -0.37535 -0.37249 -0.36297 -0.35924 -0.35850 -0.35594 -0.34816 -0.34215 -0.33537 -0.33156 -0.32596 -0.31540 -0.31057 -0.30369 -0.30161 -0.28471 -0.27543 -0.26626 -0.25730 -0.25153 -0.23029 -0.21046 -0.19775 -0.19421 -0.16890 -0.08342 -0.04848 -0.02326 0.03838 0.04012 0.05136 0.05796 0.06689 0.07658 0.08364 0.08946 0.09746 0.10308 0.10438 0.11179 0.11542 0.12556 0.13103 0.13194 0.13468 0.13719 0.14597 0.15282 0.15443 0.15470 0.15848 0.16408 0.16690 0.16744 0.17462 0.17836 0.18189 0.18421 0.18793 0.18942 0.19664 0.19775 0.20107 0.20888 0.21234 0.21683 0.22006 0.22865 0.23514 0.24377 0.24674 0.25426 0.26371 0.26714 0.27199 0.27471 0.27727 0.28671 0.29372 0.29907 0.30000 0.30463 0.31041 0.31745 0.32228 0.32588 0.32810 0.33447 0.34083 0.34662 0.35385 0.35606 0.36520 0.36795 0.37233 0.37758 0.38165 0.38628 0.39485 0.39498 0.40033 0.41493 0.42414 0.42603 0.43056 0.43427 0.44381 0.45090 0.46405 0.47502 0.48293 0.48612 0.49141 0.50534 0.50683 0.51811 0.54225 0.55663 0.56675 0.57751 0.60543 0.62582 0.63640 0.64840 0.67216 0.69078 0.69595 0.70814 0.71312 0.74917 0.75529 0.76798 0.78392 0.79907 0.80763 0.82112 0.83951 0.84706 0.85380 0.85481 0.87001 0.87753 0.88824 0.90375 0.91647 0.92077 0.93379 0.94794 0.96033 0.97506 0.98686 0.99139 1.00562 1.01319 1.02380 1.03698 1.05096 1.06508 1.06616 1.07264 1.07556 1.08149 1.09319 1.10243 1.12116 1.12256 1.13208 1.14317 1.14601 1.16427 1.16889 1.18951 1.20180 1.21438 1.23499 1.24386 1.26183 1.27331 1.32245 1.35458 1.40695 1.45732 1.48711 1.53111 1.69589 1.71023 1.73674 1.76791 1.82428 22.29903 22.46795 22.48358 22.49035 22.51015 22.54484 22.55834 22.56745 22.58790 22.59780 22.61557 22.63983 22.65890 22.66349 22.70985 22.74398 22.80439 31.52932 41.51342 41.52632 41.52928 41.55686 41.56779 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 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 -0.247792 -0.259189 -0.291490 -0.266003 -0.268515 -0.099429 -0.499097 -0.337661 -0.346976 0.337094 -0.323303 -0.318541 -0.068065 0.245014 0.135657 -0.525893 0.167868 -0.344546 0.322142 -0.342978 -0.214550 -0.679781 -0.535713 0.265120 0.209109 0.238068 0.189104 0.189925 0.228545 0.213711 0.194564 0.194934 0.212854 0.294764 0.255052 0.256231 0.229726 0.230379 0.217075 0.227193 0.226142 0.222451 0.221824 0.244975 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 O O O N C C C C C C C C C C C C C C C C C -0.247792 -0.259189 -0.291490 -0.266003 -0.268515 -0.099429 -0.024868 0.089512 0.071495 0.337094 0.084972 0.089248 -0.068065 0.245014 0.135657 -0.231128 0.167868 -0.089495 0.322142 -0.086746 0.245555 -0.009371 0.153537 0.00000 1.42661284e+00 7.11415883e-01 -6.82654317e-03 2.81253788e+02 -1.05852690e+01 2.34496786e+02 2.40291862e+01 1.88297957e+00 1.34091534e+02 -5.1543 -0.0002 0.0003 0.0007 6.4993 8.1497 17.3776 24.5131 35.3065 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 17.1120 23.8051 35.2804 39.2060 65.9482 70.3504 77.5010 96.4285 112.2783 142.5316 157.6995 161.3928 190.0875 209.8478 240.8915 244.7849 248.5659 260.5709 286.9234 315.1701 329.0997 341.7103 372.1871 377.9704 386.5172 390.5128 416.3681 431.9661 455.3332 469.4865 502.2569 558.8950 574.2120 598.1981 621.2231 649.8146 701.7215 726.0996 748.4818 753.5278 776.9249 788.5023 800.1784 806.9464 812.6137 829.6959 840.6288 848.7665 877.0694 883.8249 936.4511 943.4240 982.4208 992.9301 995.3380 1005.1756 1028.4552 1033.0444 1052.7856 1082.6898 1092.8021 1096.3766 1111.6871 1115.7810 1120.2390 1131.5646 1136.2714 1149.0820 1157.1688 1171.2243 1191.2376 1193.4006 1228.9729 1248.0627 1257.7020 1269.2704 1269.5614 1292.7950 1302.9547 1325.2154 1330.6212 1341.7822 1361.6013 1367.2191 1370.3429 1389.5552 1399.2569 1412.7699 1427.7742 1442.3252 1444.5790 1450.7290 1452.6519 1454.7771 1463.8217 1464.7180 1466.1096 1466.8768 1474.1090 1476.2656 1487.4736 1575.7771 1600.9417 1611.8964 1623.0430 2859.1046 2867.6465 2887.2726 2956.8298 2958.7171 2960.7503 2993.7315 3011.4070 3038.0820 3045.3550 3051.0812 3068.6451 3072.3201 3080.0961 3083.4663 3090.7740 3104.0507 3124.9692 3163.1967 3182.9582 3202.5302 5.2316 3.1393 3.3657 5.0344 2.8882 4.0043 5.7410 3.2292 4.0320 4.3550 3.8128 3.0675 3.6774 2.7141 2.3171 2.3457 1.2795 1.6644 3.1835 4.0182 5.4375 2.7144 8.5148 5.7800 3.2325 2.1732 4.6515 3.6977 4.6825 2.7944 4.8336 4.0344 3.3709 2.8977 3.7473 6.1930 6.5926 5.4840 6.1509 4.8497 5.4153 6.8299 1.1155 3.9134 1.4750 3.9460 1.6612 5.7747 1.5085 2.4331 2.9560 1.3282 4.7662 3.0541 2.8149 2.9241 2.1824 3.3260 2.0055 3.8078 2.3251 2.1677 2.2305 1.2608 2.4945 2.8421 1.4641 1.7026 1.7074 2.5479 1.1052 2.1925 2.7101 1.1348 1.6566 1.3197 1.5434 1.2228 1.6127 1.6887 1.8513 1.2313 1.6094 1.4755 1.2743 1.5749 1.2935 6.3096 1.4817 1.0828 1.0904 1.1031 2.1039 1.1557 1.1466 1.0424 2.0180 1.1020 1.1182 1.1328 1.0774 8.6217 8.4849 10.2054 8.2489 1.0707 1.0696 1.0695 1.0662 1.0331 1.0662 1.0356 1.0582 1.0901 1.1038 1.0891 1.1061 1.0886 1.0967 1.0981 1.0985 1.1031 1.0994 1.0884 1.0979 1.0913 0.0009 0.0010 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