Gaussian 09 GINC-KIMIK2063 CBGUSER 000220384 EM64L-G09RevD.01 5-Dec-2017 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 310.1962999999998 0 1 AuxInfo=1/0/N:17,24,16,14,20,10,18,19,21,22,11,8,9,12,15,23,13,7,6,2,3,4,5,1/E:(7,8)(9,10)(22,23)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49OO1O1O1O1NCCCCCC3C3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9;s2s7;s1s3s7;s10;s11;s12;s14;s15;s15;s1;s18;s19;s6s21s22;s20;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24519.inp" -scrdir="/scratch/" chk=000220384.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220384 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 R49 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 24 24 24 13 20 12 13 6 6 23 8 9 12 13 10 25 26 11 27 28 14 29 30 15 31 32 16 17 33 34 18 19 35 36 37 38 39 40 21 41 22 42 24 43 44 23 45 23 46 47 48 49 1.375 1.4669 1.2089 1.2076 1.2213 1.2214 1.4746 1.5485 1.5496 1.5515 1.5321 1.5336 1.1082 1.1113 1.5361 1.1082 1.1116 1.5345 1.1109 1.1115 1.5006 1.1164 1.1128 1.4958 1.5265 1.1075 1.1082 1.406 1.4072 1.1065 1.1017 1.0965 1.0959 1.096 1.097 1.3929 1.0906 1.3919 1.0906 1.5131 1.1048 1.1048 1.4044 1.0957 1.4052 1.0955 1.1023 1.0968 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 13 4 4 5 8 8 8 9 9 12 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 14 14 29 9 9 9 15 15 31 2 2 7 1 1 3 10 10 10 17 17 33 11 11 18 12 12 12 35 35 36 14 14 14 38 38 39 15 15 21 15 15 22 1 1 1 24 24 43 18 18 23 19 19 23 6 6 21 20 20 20 47 47 48 1 6 6 6 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 20 5 23 23 9 12 13 12 13 13 10 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 7 16 16 3 7 7 17 33 34 33 34 34 18 19 19 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 22 42 42 24 43 44 43 44 44 23 45 45 23 46 46 21 22 22 47 48 49 48 49 49 117.5985 124.5546 117.731 117.7142 108.4924 114.0824 106.2094 106.5019 112.717 108.9756 114.6352 109.2696 108.4395 109.5646 109.2594 105.2484 113.9646 109.1615 108.6234 109.8862 108.719 106.1878 111.1816 110.3232 110.6846 109.7604 109.778 104.9319 110.6472 109.2968 111.0152 110.3855 111.18 104.1246 120.2139 121.9047 117.7734 121.5992 110.7374 127.5333 111.4359 110.1874 109.9239 109.6972 109.5529 105.8915 120.2823 120.0205 119.697 111.0579 110.916 112.741 106.9689 107.2426 107.6478 111.8438 111.2162 111.6165 107.3955 107.2144 107.3058 120.3965 119.9562 119.6465 120.4228 119.7471 119.8298 109.747 100.6856 108.5056 113.5079 112.6456 110.9945 119.2647 121.0304 119.7049 119.2413 121.0923 119.6665 119.5326 119.4901 120.9772 111.1143 112.0356 111.4872 106.9977 107.201 107.7537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 13 4 4 5 5 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 9 9 13 13 8 8 9 9 12 12 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 2 2 2 7 7 7 10 10 10 33 33 33 34 34 34 11 11 19 19 11 11 18 18 15 15 41 41 15 15 42 42 1 1 1 43 43 43 44 44 44 18 18 45 45 19 19 46 46 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 13 13 20 20 20 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 3 7 24 43 44 21 22 21 22 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 2 16 2 16 2 16 1 3 1 3 1 3 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 34 18 19 18 19 18 19 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 21 41 21 41 22 42 22 42 23 45 23 45 23 46 23 46 47 48 49 47 48 49 47 48 49 6 22 6 22 6 21 6 21 3.6797 179.8291 77.8029 -162.2625 -45.6702 0.3026 -179.7611 -179.8229 0.1134 176.5325 53.1254 -61.0955 58.007 -65.4002 -179.6211 -62.0488 174.5441 60.3232 174.8524 -61.8816 53.4936 -61.9293 61.3367 176.7119 57.522 -179.212 -63.8368 -157.5572 26.1483 82.7893 -93.5052 -39.0663 144.6392 -101.4058 74.4578 17.2661 -166.8702 135.2737 -48.8626 175.0253 -62.9575 52.7353 -61.7257 60.2915 175.9843 53.0987 175.1159 -69.1913 172.4484 -65.7932 48.5053 49.5771 171.3355 -74.366 -66.2458 55.5126 169.811 179.0209 57.0051 -59.3277 56.6775 -65.3384 178.3289 -58.1657 179.8185 63.4857 -102.3341 77.5234 136.5501 -43.5923 21.5144 -158.628 115.8236 -2.9891 -123.7929 -67.9485 173.2388 52.4351 -60.9173 179.0085 59.2022 61.3815 -58.6928 -178.499 177.2164 57.1421 -62.6641 179.8336 -0.4793 -0.0244 179.6626 -179.7854 0.4201 0.073 -179.7215 -0.1418 179.852 -179.8298 0.1639 0.046 -179.9163 179.8404 -0.1219 -65.7994 53.8284 174.6827 -177.5756 -57.9478 62.9064 55.209 174.8368 -64.3089 -179.8004 0.2643 0.2058 -179.7296 179.8482 -0.2164 -0.1889 179.7465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 15558 LenP2D= 47851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.03D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00128 0.00197 0.00312 0.00413 0.00434 0.00538 0.00592 0.00705 0.00707 0.00802 0.00804 0.01087 0.01487 0.01653 0.01988 0.02020 0.02053 0.02072 0.02100 0.02104 0.02125 0.02129 0.02667 0.03412 0.03511 0.03614 0.03699 0.04185 0.04276 0.04691 0.04731 0.04792 0.04821 0.05115 0.05356 0.05494 0.05506 0.05558 0.05646 0.05664 0.05855 0.06015 0.07159 0.07290 0.07497 0.08261 0.08350 0.08897 0.09142 0.09208 0.09630 0.11615 0.12148 0.12210 0.12534 0.12712 0.12851 0.13756 0.15151 0.15685 0.15879 0.15989 0.15999 0.16000 0.16000 0.16001 0.16006 0.16019 0.16021 0.16052 0.16162 0.16602 0.18350 0.21007 0.21496 0.21937 0.22003 0.22186 0.22488 0.22748 0.22895 0.23903 0.24577 0.24690 0.24996 0.25010 0.25114 0.25556 0.25976 0.26703 0.28224 0.28550 0.28855 0.28983 0.29065 0.29691 0.29888 0.31003 0.31690 0.32022 0.32231 0.32404 0.32422 0.32503 0.32580 0.32644 0.32791 0.32812 0.32867 0.32945 0.33092 0.33144 0.33206 0.33421 0.33514 0.33921 0.34025 0.34057 0.34061 0.34110 0.34127 0.34173 0.34193 0.34456 0.34738 0.34759 0.35164 0.37010 0.40380 0.41131 0.41848 0.44685 0.45489 0.45835 0.48105 0.50528 0.69530 0.94794 0.98312 1.01415 RFO step: Lambda=-7.06350138D-08. 1 2 3 0.00261607 0.00000224 0.00000000 0.00000126 0.00000005 0.00000005 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 R48 R49 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 A86 A87 A88 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 2.64813 2.83540 2.37542 2.36042 2.44220 2.44270 2.79907 2.96848 2.96695 2.94348 2.91547 2.92108 2.09494 2.09615 2.93850 2.09382 2.08624 2.92292 2.09495 2.08850 2.87101 2.08808 2.08752 2.88036 2.91687 2.09743 2.09683 2.68278 2.68901 2.08838 2.08027 2.09039 2.09045 2.08870 2.08991 2.66284 2.07091 2.65706 2.07165 2.89265 2.08232 2.08607 2.66746 2.06586 2.67120 2.06585 2.08343 2.08632 2.08969 2.02513 2.16187 2.06126 2.06006 1.87657 1.97605 1.88115 1.86538 1.96954 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0.00008 0.00014 0.00006 0.00012 -0.00013 -0.00028 -0.00011 -0.00026 0.00005 0.00004 -0.00002 -0.00002 0.00005 0.00007 0.00020 0.00022 0.00053 0.00054 0.00064 0.00041 0.00043 0.00052 0.00050 0.00052 0.00061 -0.00013 -0.00011 -0.00012 -0.00010 0.00008 0.00006 0.00007 0.00005 2.64831 2.83540 2.37545 2.36041 2.44226 2.44276 2.79920 2.96859 2.96685 2.94349 2.91551 2.92102 2.09493 2.09615 2.93855 2.09382 2.08623 2.92289 2.09496 2.08852 2.87098 2.08809 2.08756 2.88039 2.91690 2.09743 2.09683 2.68277 2.68903 2.08841 2.08028 2.09035 2.09046 2.08871 2.08991 2.66283 2.07091 2.65706 2.07166 2.89265 2.08233 2.08607 2.66743 2.06587 2.67117 2.06585 2.08346 2.08634 2.08967 2.02507 2.16185 2.06126 2.06008 1.87654 1.97640 1.88109 1.86519 1.96949 1.89703 2.04850 1.87448 1.87632 1.90334 1.90363 1.84731 2.01971 1.89235 1.87028 1.90766 1.90328 1.86434 1.94749 1.92920 1.92418 1.90658 1.91181 1.84157 1.94515 1.89227 1.92608 1.91244 1.92062 1.86530 2.10712 2.11097 2.06132 2.13885 1.96403 2.17792 1.96634 1.91114 1.90714 1.91128 1.91108 1.85345 2.11898 2.09448 2.06967 1.93568 1.90202 1.94480 1.90207 1.86787 1.91076 1.93791 1.94517 1.93719 1.88179 1.87669 1.88232 2.11571 2.08285 2.08462 2.11537 2.07830 2.08948 1.92991 1.80703 1.89109 1.96195 1.94248 1.92580 2.06936 2.12964 2.08419 2.07002 2.13068 2.08248 2.07909 2.07785 2.12624 1.93299 1.93931 1.91326 1.90163 1.88848 1.88686 0.04010 3.11076 1.48824 -2.68986 -0.64498 0.00282 3.14142 -3.14003 -0.00143 -3.12479 1.00827 -0.97276 1.10207 -1.04805 -3.02908 -0.99690 3.13616 1.15513 -3.05168 -0.90191 1.10458 -0.92457 1.22520 -3.05149 1.15959 -2.97382 -0.96733 -2.58417 0.64989 1.63609 -1.41304 -0.49429 2.73976 -1.78910 1.27970 0.28016 -2.93423 2.34581 -0.86858 -3.03859 -0.91323 1.11606 -0.90323 1.22213 -3.03176 1.10652 -3.05131 -1.02201 -2.92822 -0.82195 1.21547 1.21327 -2.96365 -0.92622 -0.81900 1.28727 -2.95850 -3.11749 1.03421 -0.98912 1.02731 -1.10417 -3.12750 -0.98184 -3.11332 1.14653 -1.91218 1.21756 2.27661 -0.87684 0.23045 -2.92300 2.02091 -0.07297 -2.18335 -1.21336 2.97595 0.86557 -1.03924 -3.13749 1.04726 1.09216 -1.00609 -3.10452 3.11780 1.01955 -1.07889 3.12737 -0.01947 -0.00252 3.13382 -3.12996 0.02052 0.00010 -3.13259 0.00137 3.13997 -3.13497 0.00363 0.00336 -3.13532 3.13600 -0.00267 -1.12752 0.98859 3.07310 -3.13752 -1.02140 1.06310 0.97529 3.09140 -1.10728 3.14077 0.00226 0.00209 -3.13642 3.14008 -0.00459 -0.00435 3.13416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.009304 0.002616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.771827e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 24 24 24 13 20 12 13 6 6 23 8 9 12 13 10 25 26 11 27 28 14 29 30 15 31 32 16 17 33 34 18 19 35 36 37 38 39 40 21 41 22 42 24 43 44 23 45 23 46 47 48 49 1.4013 1.5004 1.257 1.2491 1.2924 1.2926 1.4812 1.5709 1.57 1.5576 1.5428 1.5458 1.1086 1.1092 1.555 1.108 1.104 1.5467 1.1086 1.1052 1.5193 1.105 1.1047 1.5242 1.5435 1.1099 1.1096 1.4197 1.423 1.1051 1.1008 1.1062 1.1062 1.1053 1.1059 1.4091 1.0959 1.4061 1.0963 1.5307 1.1019 1.1039 1.4116 1.0932 1.4135 1.0932 1.1025 1.104 1.1058 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A86 A87 A88 13 4 4 5 8 8 8 9 9 12 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 14 14 29 9 9 9 15 15 31 2 2 7 1 1 3 10 10 10 17 17 33 11 11 18 12 12 12 35 35 36 14 14 14 38 38 39 15 15 21 15 15 22 1 1 1 24 24 43 18 18 23 19 19 23 6 6 21 20 20 20 47 47 48 1 6 6 6 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 20 5 23 23 9 12 13 12 13 13 10 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 7 16 16 3 7 7 17 33 34 33 34 34 18 19 19 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 22 42 42 24 43 44 43 44 44 23 45 45 23 46 46 21 22 22 47 48 49 48 49 49 116.0315 123.8661 118.1014 118.0325 107.5194 113.2195 107.782 106.8785 112.8464 108.6919 117.3654 107.3997 107.5151 109.0502 109.0722 105.8393 115.7339 108.4272 107.1516 109.2986 109.0408 106.8201 111.5856 110.5375 110.2434 109.2463 109.5366 105.5065 111.4444 108.4113 110.3608 109.5805 110.0427 106.877 120.7305 120.9494 118.1022 122.5497 112.5343 124.78 112.6623 109.4993 109.2709 109.5099 109.4971 106.194 121.4001 120.0136 118.5829 110.9238 108.9738 111.4265 108.9814 107.017 109.471 111.0345 111.4516 110.9919 107.8188 107.5256 107.8485 121.2214 119.3377 119.4402 121.2018 119.0825 119.7137 110.5788 103.5294 108.35 112.4081 111.2973 110.3449 118.567 122.0195 119.4132 118.6054 122.0812 119.3132 119.1253 119.0535 121.821 110.7542 111.1087 109.6215 108.9568 108.2062 108.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 13 13 13 4 4 5 5 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 9 9 13 13 8 8 9 9 12 12 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 2 2 2 7 7 7 10 10 10 33 33 33 34 34 34 11 11 19 19 11 11 18 18 15 15 41 41 15 15 42 42 1 1 1 43 43 43 44 44 44 18 18 45 45 19 19 46 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 13 13 20 20 20 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 3 7 24 43 44 21 22 21 22 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 2 16 2 16 2 16 1 3 1 3 1 3 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 34 18 19 18 19 18 19 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 21 41 21 41 22 42 22 42 23 45 23 45 23 46 23 46 47 48 49 47 48 49 47 48 49 6 22 6 22 6 21 6 2.3074 178.2537 85.2462 -154.1466 -36.9812 0.1456 179.9751 -179.9032 -0.0737 -179.0526 57.7623 -55.7428 63.1255 -60.0597 -173.5648 -57.127 179.6878 66.1827 -174.8674 -51.6854 63.2775 -53.0089 70.173 -174.864 66.4138 -170.4042 -55.4413 -148.0815 37.2318 93.7236 -80.9632 -28.3484 156.9648 -102.5527 73.2869 16.0131 -168.1473 134.3818 -49.7786 -173.9489 -52.1615 64.0987 -51.6083 70.1792 -173.5606 63.5367 -174.6758 -58.4156 -167.8614 -47.1822 69.5556 69.4159 -169.9049 -53.1671 -47.0197 73.6594 -169.6028 -178.5708 59.3031 -56.6238 58.8987 -63.2275 -179.1544 -56.2117 -178.3378 65.7352 -109.5882 69.7314 130.4205 -50.2599 13.1774 -167.503 115.8948 -4.0843 -124.9865 -69.4306 170.5903 49.6881 -59.5525 -179.7751 59.9934 62.5676 -57.655 -177.8865 178.6285 58.4059 -61.8256 179.1811 -1.1233 -0.148 179.5476 -179.3264 1.1919 0.0123 -179.4694 0.0757 179.9048 -179.6196 0.2095 0.1896 -179.6441 179.668 -0.1656 -64.6323 56.6112 176.0392 -179.7901 -58.5466 60.8814 55.8513 177.0948 -63.4772 179.9604 0.1358 0.1267 -179.6979 179.9085 -0.2667 -0.2531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:17,24,16,14,20,10,18,19,21,22,11,8,9,12,15,23,13,7,6,2,3,4,5,1/E:(7,8)(9,10)(22,23)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49OO1O1O1O1NCCCCCC3C3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9;s2s7;s1s3s7;s10;s11;s12;s14;s15;s15;s1;s18;s19;s6s21s22;s20;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.774577 0.000000 2.255829 3.093012 0.000000 8.934212 8.857697 10.559569 0.000000 8.428222 9.266816 10.358379 2.162231 0.000000 8.066385 8.442876 9.838224 1.221253 1.221368 0.000000 2.393687 2.399281 2.461668 8.634715 8.596245 7.989808 0.000000 3.260220 3.689674 3.107243 9.459292 9.317772 8.791634 1.548450 0.000000 2.652704 3.109561 3.720340 7.149446 7.054767 6.465013 1.549551 2.514137 0.000000 4.081293 4.114041 3.044584 10.927177 10.840082 10.291111 2.594081 1.533575 3.920506 0.000000 2.875958 3.036263 4.144235 6.426739 6.424991 5.766127 2.587339 3.915731 1.536104 5.173435 0.000000 3.585393 1.208924 2.984403 8.815890 9.137467 8.357815 1.551532 2.601078 2.484787 3.132775 3.008671 0.000000 1.374977 2.811688 1.207565 9.438767 9.198092 8.693234 1.532102 2.463641 2.565556 3.004223 3.079472 2.510079 0.000000 5.225754 5.619954 4.380127 11.821249 11.631188 11.161338 3.938666 2.531250 5.041080 1.534523 6.434477 4.578744 4.349379 0.000000 4.082038 4.354431 5.612638 4.953305 4.952862 4.265514 3.896171 5.008842 2.497424 6.402634 1.500627 4.298693 4.504763 7.529744 0.000000 4.923567 2.368646 4.179884 9.201964 9.722737 8.875071 2.609156 2.947510 3.380627 3.230554 4.131625 1.495837 3.810914 4.412938 5.170663 0.000000 6.311379 6.424369 5.030293 13.260644 13.123420 12.626145 5.121783 3.889895 6.389098 2.529289 7.694831 5.510608 5.323610 1.526548 8.884855 5.245030 0.000000 5.345615 4.734113 6.605763 4.130244 4.723724 3.761567 4.752165 5.849373 3.443178 7.197074 2.521222 4.765342 5.561500 8.333490 1.405996 5.365733 9.659606 0.000000 4.325775 5.547537 6.239030 4.723251 4.128478 3.760624 4.672735 5.585885 3.214991 7.045710 2.518925 5.404315 5.089151 8.024290 1.407177 6.313780 9.444145 2.432551 0.000000 1.466866 4.792710 2.701965 9.882608 9.209597 8.955469 3.769982 4.523585 4.097287 5.065283 4.067265 4.814654 2.431258 6.116031 5.168813 6.201907 7.012394 6.461009 5.227466 0.000000 6.510639 6.120201 7.934143 2.738788 3.575530 2.487681 6.038400 7.018949 4.632381 8.426020 3.802523 6.120032 6.854077 9.467288 2.428773 6.614054 10.844555 1.392925 2.808002 7.564624 0.000000 5.697881 6.771550 7.629076 3.575890 2.738024 2.487780 5.974804 6.798661 4.463597 8.295294 3.800447 6.631357 6.473833 9.193649 2.429240 7.406853 10.650864 2.808637 1.391911 6.536303 2.445100 0.000000 6.649732 7.005635 8.372940 2.311245 2.311138 1.474598 6.550320 7.425743 5.039193 8.908616 4.291535 6.926875 7.235273 9.849481 2.790917 7.528104 11.291657 2.413574 2.413052 7.589024 1.404442 1.405185 0.000000 2.437386 4.680671 3.152410 9.942751 9.424477 9.093004 4.426877 5.498392 4.722347 5.981266 4.233985 5.074291 3.101323 7.208826 5.326336 6.553190 8.006531 6.476037 5.541275 1.513069 7.594323 6.810093 7.731984 0.000000 4.149660 4.080218 4.143246 9.090381 9.072892 8.503642 2.181361 1.108179 2.682550 2.172124 4.165004 2.890614 3.436141 2.787388 5.028563 2.758000 4.192254 5.678810 5.643933 5.498438 6.753155 6.722545 7.207894 6.439661 0.000000 3.043286 4.528664 3.404747 9.495792 9.104107 8.716915 2.172822 1.111265 2.737195 2.170487 4.146312 3.538448 2.675420 2.714823 5.111782 4.029383 4.152756 6.121443 5.408294 4.199412 7.195082 6.594654 7.392341 5.400701 1.763729 0.000000 3.743771 3.488056 4.592465 6.763688 6.871729 6.197588 2.180946 2.754019 1.108206 4.174111 2.178493 2.712247 3.510904 5.152172 2.669172 3.120314 6.533329 3.234072 3.478038 5.197054 4.320022 4.505548 4.846353 5.813652 2.455039 3.114683 0.000000 2.495953 4.112311 4.026409 7.227055 6.809809 6.400774 2.176462 2.676728 1.111627 4.151058 2.165951 3.457163 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1.105125 4.612099 6.597979 7.056473 6.632434 7.910831 8.299256 8.655569 7.203856 2.472933 3.934724 3.652562 4.768244 2.276373 3.841799 5.216396 4.443835 3.367800 4.574977 0.000000 5.768267 2.529998 4.933170 10.054873 10.585560 9.675324 3.554781 4.104446 4.134669 4.483572 4.410723 2.150853 4.657112 5.474142 5.678037 1.100831 6.339659 5.966658 6.885126 7.000742 7.323870 8.095026 8.264235 7.221901 3.785901 5.143787 3.906870 5.188084 3.778408 5.202741 4.833289 3.691045 5.148453 6.269423 1.795697 0.000000 5.226321 3.181988 4.974970 8.924066 9.382467 8.513056 2.864253 3.120598 3.016687 3.969806 3.684593 2.186038 4.331164 4.771922 4.735304 1.106186 5.968346 5.025775 5.856176 6.646135 6.292878 6.979216 7.145458 7.152843 2.477438 3.993293 2.424622 3.976409 3.675509 4.845755 4.407960 3.227082 4.318296 5.339477 1.777772 1.802022 0.000000 6.861740 6.241893 5.281943 13.840285 13.594847 13.104794 5.387128 4.275885 6.722934 2.836161 7.991504 5.480227 5.701476 2.198175 9.254515 5.267040 1.106216 10.131800 9.772651 7.571955 11.352755 11.028727 11.743683 8.538471 4.456471 4.813528 6.721740 7.004930 2.616696 3.136442 8.110524 8.069705 2.550933 3.108028 4.255287 5.902650 5.817469 0.000000 7.435506 7.513343 6.266527 14.081507 13.698662 13.312248 6.154022 4.755109 7.280175 3.535913 8.711809 6.593185 6.499767 2.202741 9.799484 6.376262 1.105295 10.691623 10.147069 8.132481 11.787973 11.290452 12.045081 9.313611 4.853650 4.937084 7.195968 7.336563 3.818673 3.808907 8.910124 8.943683 2.525143 2.529522 5.396027 7.164954 6.683908 1.787092 0.000000 6.302702 6.679695 4.922303 13.791194 13.253374 12.925575 5.425231 4.262323 6.728872 2.838841 8.051658 5.945477 5.377824 2.197422 9.229671 6.122060 1.105933 10.279451 9.494455 6.772020 11.426554 10.717176 11.606011 7.899072 4.755340 4.433283 6.916078 6.748933 3.173086 2.602280 8.039059 8.358882 3.107663 2.544939 5.271293 6.911941 6.617448 1.784268 1.787201 0.000000 5.847938 5.138664 7.014263 4.844365 5.774976 4.660391 5.048256 6.093348 3.768512 7.487249 2.769373 4.949368 5.955896 8.502799 2.177367 5.155740 9.902808 1.095878 3.437610 7.073414 2.169002 3.926783 3.419461 7.092914 5.818205 6.344707 3.545601 4.325169 7.534833 7.990801 3.614355 2.409388 8.264012 8.660253 6.167469 5.321210 4.527781 9.981667 10.656667 10.316628 0.000000 3.093190 5.524840 5.312193 5.777211 4.843113 4.661669 4.242475 5.155753 3.113501 6.484713 2.739302 5.277946 4.174693 7.536417 2.177869 6.326805 8.877468 3.435693 1.096270 3.840819 3.927444 2.169532 3.421509 4.254138 5.559097 4.751575 3.830378 2.503223 7.027066 6.457099 2.652584 3.792210 7.814312 7.278598 7.006319 7.015155 6.041551 9.319052 9.660631 8.875606 4.340880 0.000000 2.058905 5.728164 3.736995 9.266518 8.018527 8.089762 4.474611 5.116025 4.569918 5.720078 4.778382 5.670491 3.285324 6.823205 5.247988 7.058399 7.718473 6.659803 4.614577 1.101916 7.408974 5.619192 6.944118 2.200749 6.062786 4.636140 5.600421 3.959165 6.342483 5.092070 4.061629 5.723261 7.562372 6.531897 7.382804 7.813858 7.260831 8.220760 8.579040 7.284780 7.319010 3.545642 0.000000 2.124330 5.029753 2.417535 10.600791 9.577758 9.499116 4.058388 4.592505 4.764491 4.740514 5.169931 5.049935 2.577138 5.926449 6.073469 6.449392 6.561092 7.469918 5.809680 1.103902 8.449441 7.006192 8.227478 2.188419 5.668695 4.368078 5.782047 4.444674 5.220783 3.909146 4.418478 5.905703 6.786283 5.830043 6.600669 7.157051 6.898272 6.944233 7.503051 6.016018 7.915881 4.841585 1.810700 0.000000 7.469199 7.566505 9.074715 2.433117 3.974416 2.691141 7.135426 8.025388 5.647231 9.525464 4.755449 7.332448 7.920822 10.403040 3.465144 7.554952 11.886973 2.194136 3.924070 8.542965 1.093207 3.448662 2.168702 8.581833 7.731145 8.008277 5.404429 5.799089 9.746148 9.990356 5.466935 4.769800 10.152802 10.360179 8.499477 7.796098 6.804100 12.106103 12.553318 12.283043 2.527535 5.020314 8.497190 9.506351 0.000000 5.588392 7.834958 7.838817 3.973157 2.428891 2.689843 6.594163 7.344395 5.236764 8.765029 4.739337 7.560145 6.690528 9.635549 3.466041 8.399187 11.053669 3.923738 2.191999 6.147068 3.447617 1.093200 2.169392 6.441934 7.542764 6.822743 5.598482 4.609282 9.363628 8.818110 4.886461 5.596512 9.795788 9.243710 9.128636 9.037628 7.893885 11.571291 11.726216 11.107173 5.019570 2.530197 5.594754 7.159129 4.331996 0.000000 2.791373 4.094271 2.857242 10.151173 9.438679 9.179053 4.359724 5.544037 4.903280 5.874987 4.583377 4.709266 3.029418 7.339469 5.568179 6.226304 8.024642 6.805076 5.607404 2.180522 7.863575 6.838988 7.857766 1.102502 6.461763 5.696425 5.975755 4.996678 5.952936 5.286153 3.543896 5.028313 8.008236 7.522017 6.688887 6.599554 6.783122 8.116490 9.078554 7.643893 7.096923 4.888306 3.111842 2.514673 8.834681 7.185658 0.000000 2.733524 4.886995 4.018789 8.736031 7.850561 7.702710 4.728852 5.974233 4.693983 6.681688 4.104305 5.337537 3.633494 8.077192 4.628730 6.824656 8.993110 5.876960 4.344497 2.186147 6.711440 5.402182 6.488854 1.104032 6.797041 5.901946 5.780385 4.560251 6.942279 6.207519 3.048207 4.774030 8.668692 8.080332 7.435899 7.271030 7.123160 9.224776 9.985951 8.678862 6.391680 3.603560 2.553131 3.108064 7.715091 5.630220 1.795890 0.000000 3.446677 5.797082 4.119808 10.404758 9.331277 9.313681 5.606630 6.614656 5.940179 6.974430 5.653504 6.264645 4.194382 8.307137 6.307469 7.786162 8.973964 7.609021 5.939864 2.168587 8.450191 6.965372 8.148751 1.105815 7.592333 6.491313 7.047886 5.722484 7.258406 6.249232 4.614618 6.310960 9.075895 8.283855 8.210419 8.261301 8.237202 9.227574 9.964212 8.454154 8.109145 5.052858 2.546020 2.547513 9.473070 7.041647 1.788900 1.789026 0.000000 0.3743643 0.0950336 0.0889264 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= 271 272 272 272 272 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 15497 LenP2D= 47450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.27D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 269 270 272 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1129.57937985015 -1129.67676002889 -0.097380178742 -1122.65468995169 7.022070077200 -1129.87540842069 -7.220718469003 -1129.99612066549 -0.120712244793 -1130.06935381542 -0.073233149938 -1130.19572518474 -0.126371369319 -1130.23973468164 -0.044009496896 -1130.24055495597 -0.000820274330 -1130.24183364511 -0.001278689137 -1130.24202749760 -0.000193852492 -1130.24204599298 -0.000018495385 -1130.24205295891 -0.000006965928 -1130.24206311487 -0.000010155964 -1130.24208139431 -0.000018279438 -1130.24208891711 -0.000007522793 -1130.24231725848 -0.000228341371 -1130.24232169723 -0.000004438753 -1130.24232123525 0.000000461974 -1130.24232179488 -0.000000559623 -1130.24232180774 -0.000000012861 -1130.24232180843 -0.000000000689 -1130.24232180858 -0.000000000149 -1130.24232180860 -0.000000000025 -1130.24232180869 -0.000000000090 -1130.24232181 25 1.126252015733e+03 -6.808532861409e+03 2.466706606621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12704299e+00 2.32788149e-01 -6.28877259e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013510007 -0.000171373 -0.012512851 0.014287848 0.018061286 0.072106218 -0.058012820 0.003000692 0.034356108 0.048523984 -0.076408395 0.032815944 0.032814166 0.069693051 -0.057847472 -0.065528651 0.005468912 0.020298811 -0.002437051 -0.000570063 -0.002814031 -0.002182542 -0.001025732 -0.003221813 0.001932959 0.003647793 -0.004191423 -0.005062910 0.003798233 0.000185491 -0.000953643 0.006702828 0.015827269 -0.015572600 -0.009854162 -0.061176601 0.046200079 -0.010129439 -0.024083941 0.000431446 -0.000503470 -0.001014247 -0.008212673 0.001460122 0.007279229 -0.005972214 -0.020533702 0.001728920 -0.005282974 -0.000079138 -0.003706488 -0.001746993 -0.002738220 0.001853320 -0.003044462 0.002294058 -0.001490444 0.000602981 0.007320175 -0.008817959 0.013342082 -0.010014752 0.001148572 0.010880648 0.007516308 -0.009471106 -0.011091202 0.000893934 0.003454541 -0.002261183 -0.000208232 0.012116632 0.000585549 -0.000871175 0.000919006 -0.000074773 -0.000153885 0.001542111 -0.000510324 -0.001251542 0.000957173 -0.001244520 -0.002583104 0.002248815 -0.003353055 0.004068773 -0.005085379 0.001291073 -0.002816192 -0.003668810 0.002402156 -0.007258816 -0.005719061 0.003151233 -0.000389828 -0.006563044 0.000966306 -0.001317744 -0.000209958 0.000717524 0.001018941 0.000434682 0.004847148 -0.001097349 0.000393459 0.001689546 0.002213550 0.002318182 0.003161688 -0.000058291 -0.005880928 0.000064895 -0.005657906 0.003833753 -0.003856757 -0.001004789 -0.005234799 -0.001351774 0.004952681 0.003067584 -0.001885813 -0.001569536 0.002205444 -0.002040394 0.002661232 -0.000437874 -0.003982156 0.005325253 0.003683913 0.000228896 0.002519306 0.001312670 0.000501248 0.001502758 -0.001064090 0.000821560 -0.001423792 0.000821808 -0.001735374 -0.000262232 -0.000851444 0.005516003 0.000046913 -0.001732116 -0.001074168 0.005786063 -0.000113777 0.076408395 0.017192761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1130.27292455095 -1130.27295256818 -0.000028017230 -1130.27295232566 0.000000242524 -1130.27295258858 -0.000000262925 -1130.27295265101 -0.000000062427 -1130.27295269606 -0.000000045053 -1130.27295269973 -0.000000003664 -1130.27295269993 -0.000000000205 -1130.27295269993 0.000000000002 -1130.27295269992 0.000000000008 -1130.27295270 10 1.124814502961e+03 -6.747053903724e+03 2.436928054292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13241 0.85927 0.94869 0.90791 1.18875 0.98778 1.23503 0.38759 0.17804 0.46181 1.13255 0.85910 0.97726 0.87665 0.94718 1.32218 1.09395 0.34487 0.41205 0.22768 1.13253 0.85911 0.97508 0.86525 1.06188 1.29175 1.02454 0.25739 0.41616 0.33845 1.13276 0.85883 0.99093 0.93072 1.14038 1.03402 1.11176 0.33637 0.28965 0.38677 1.13276 0.85883 0.99089 0.93072 1.32777 0.94978 1.00868 0.43745 0.24415 0.33155 1.15967 0.83046 0.89533 0.64533 0.99944 0.94468 0.96260 0.17921 0.09360 0.26272 1.17435 0.81375 0.71998 0.61473 0.87489 0.83899 0.87452 -0.03298 0.00897 -0.05645 1.17431 0.81408 0.71967 0.68774 0.87559 0.92193 0.85284 0.07023 0.18737 0.12945 1.17432 0.81405 0.72203 0.68039 0.82400 0.93771 0.88440 0.04696 0.23346 0.15010 1.17428 0.81420 0.72170 0.63480 0.84707 0.92818 0.88676 0.05339 0.20973 0.10637 1.17422 0.81409 0.71728 0.72941 0.85377 0.94722 0.88736 0.06078 0.26207 0.13721 1.17470 0.81376 0.79406 0.38182 0.64905 0.91264 0.86448 0.15727 0.05380 0.02924 1.17465 0.81376 0.80173 0.29999 0.80615 0.87514 0.74519 0.08210 0.06474 0.14463 1.17431 0.81427 0.72311 0.61352 0.86346 0.90849 0.87793 0.05356 0.17910 0.14060 1.17446 0.81388 0.76078 0.42007 0.90476 0.88236 0.77089 -0.14005 -0.20506 0.08654 1.17419 0.81425 0.72511 0.72722 0.92267 0.86966 0.94789 0.21358 0.15644 0.25037 1.17426 0.81436 0.72452 0.68722 0.86341 0.91946 0.91853 0.13627 0.23470 0.22631 1.17439 0.81402 0.75077 0.57580 0.90130 0.90456 0.80768 0.07478 0.19031 0.23384 1.17437 0.81401 0.75047 0.56871 0.91762 0.90250 0.79737 0.11140 0.14131 0.18641 1.17445 0.81418 0.75122 0.60749 0.97539 0.67613 0.91908 0.17118 0.06589 0.10781 1.17439 0.81403 0.75548 0.55912 0.93497 0.89738 0.77948 0.14549 0.12164 0.17213 1.17438 0.81402 0.75400 0.57030 0.90670 0.91099 0.79603 0.08327 0.15144 0.20667 1.17439 0.81400 0.76725 0.37243 0.78528 0.93624 0.85282 -0.06393 -0.13982 0.13383 1.17422 0.81439 0.72738 0.67877 0.92836 0.92728 0.86422 0.21253 0.21455 0.12180 0.51375 0.28242 0.51188 0.27225 0.51352 0.27365 0.51173 0.22836 0.51430 0.29299 0.51216 0.25584 0.50836 0.24114 0.51405 0.25452 0.51433 0.29501 0.51386 0.29016 0.50431 0.24290 0.50501 0.23400 0.50570 0.25512 0.51075 0.27669 0.51124 0.27112 0.51054 0.27327 0.51463 0.23881 0.51339 0.22827 0.51618 0.26385 0.51015 0.25129 0.50690 0.20881 0.50707 0.20965 0.50726 0.23033 0.50880 0.26973 0.50663 0.27261 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.287294 -0.193473 -0.222145 -0.212193 -0.212566 0.026948 0.169236 -0.433220 -0.467425 -0.376490 -0.583416 0.169177 0.191920 -0.348348 0.531366 -0.801381 -0.699050 -0.427448 -0.364167 -0.262841 -0.354104 -0.367798 0.367511 -0.663505 0.203830 0.215874 0.212825 0.259906 0.192710 0.232004 0.250500 0.231428 0.190660 0.195983 0.252786 0.260992 0.239179 0.212563 0.217644 0.216188 0.246562 0.258340 0.219975 0.238559 0.284292 0.283276 0.262409 0.221470 0.220753 0.00000 -1.96742259e+00 -3.20375352e-01 -5.50628257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0007 -0.8143 -1.3996 5.2563 -197.5888 -124.7468 -153.9834 -1.3319 24.1655 1.5523 -38.8158 34.0262 4.7896 -1.3319 24.1655 1.5523 -278.7641 -16.9943 53.2334 -4.9424 -66.8159 79.7876 22.9115 -12.1960 41.3543 5.2490 -15143.8483 -2149.1283 -1648.2139 -395.6322 855.5551 -414.2217 -146.7369 143.1299 -128.5078 -2419.7326 -2484.5819 -649.0920 -9.9124 28.3933 -151.5387 0 -1130.2729527 4.708E-9 1.917E-5 -28.8586079,25.2976702,3.5609377,-0.9902301,17.9664535,1.1540617 C01[X(C18H25N1O5)] -1.9674226 -0.3203754 -0.5506283 @ 0.000031092 0.000070388 -0.000012809 -0.000006556 0.000014081 0.000030270 0.000031863 0.000018820 -0.000013023 0.000009237 -0.000029485 -0.000015787 0.000000923 0.000007918 -0.000031849 0.000039064 0.000021198 0.000024001 0.000011795 -0.000007370 -0.000026976 -0.000003066 0.000000273 -0.000013410 -0.000004869 0.000005165 0.000003769 -0.000000008 0.000017450 0.000006896 -0.000014781 0.000030326 -0.000012501 0.000022270 -0.000036010 -0.000029287 -0.000076217 -0.000049905 0.000036361 0.000001765 0.000004045 0.000004993 0.000018404 -0.000047798 0.000020299 0.000027665 -0.000015126 0.000035823 -0.000008224 0.000001503 0.000005084 -0.000012522 0.000020935 -0.000007712 0.000012621 0.000017777 -0.000004372 0.000003424 -0.000024793 0.000000642 0.000028750 0.000010724 -0.000020391 0.000023309 -0.000006651 -0.000015225 -0.000105559 -0.000030964 0.000025136 0.000012405 0.000006805 -0.000004399 -0.000000916 0.000001831 0.000005000 -0.000002030 -0.000005728 0.000005478 -0.000009874 0.000001845 -0.000000285 0.000003066 -0.000011554 -0.000013138 0.000002403 -0.000004696 -0.000009703 -0.000005608 0.000006846 0.000004292 0.000010446 -0.000003922 0.000004583 -0.000000429 -0.000012450 0.000007521 -0.000002025 0.000000928 0.000007649 -0.000004133 0.000000331 0.000007102 -0.000008436 0.000017414 0.000013393 0.000001866 -0.000003948 -0.000001599 -0.000012992 0.000013075 0.000000658 -0.000001866 0.000003216 0.000005067 -0.000001525 -0.000000349 0.000007121 -0.000000375 -0.000000975 0.000004064 0.000000560 -0.000000962 -0.000003983 -0.000009741 -0.000008464 -0.000004584 -0.000002274 0.000005890 -0.000008843 0.000001225 0.000010036 -0.000006631 -0.000003223 -0.000005833 -0.000003726 -0.000005203 -0.000001968 -0.000002821 0.000003885 0.000001914 0.000000623 0.000005614 0.000003926 0.000002509 -0.000001197 -0.000005709 -0.000005283 310.1962999999998 AuxInfo=1/0/N:17,24,16,14,20,10,18,19,21,22,11,8,9,12,15,23,13,7,6,2,3,4,5,1/E:(7,8)(9,10)(22,23)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49OO1O1O1O1NCCCCCC3C3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9;s2s7;s1s3s7;s10;s11;s12;s14;s15;s15;s1;s18;s19;s6s21s22;s20;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000220384 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:17,24,16,14,20,10,18,19,21,22,11,8,9,12,15,23,13,7,6,2,3,4,5,1/E:(7,8)(9,10)(22,23)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49OO1O1O1O1NCCCCCC3C3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9;s2s7;s1s3s7;s10;s11;s12;s14;s15;s15;s1;s18;s19;s6s21s22;s20;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25666.inp" -scrdir="/scratch/" chk=000220384-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220384 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000052 0.072150 0.024464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.277775e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2055.0384021177 290 676 290 90 90 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:17,24,16,14,20,10,18,19,21,22,11,8,9,12,15,23,13,7,6,2,3,4,5,1/E:(7,8)(9,10)(22,23)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49OO1O1O1O1NCCCCCC3C3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9;s2s7;s1s3s7;s10;s11;s12;s14;s15;s15;s1;s18;s19;s6s21s22;s20;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.817059 0.000000 2.325387 2.983666 0.000000 8.711562 9.602626 10.649110 0.000000 7.932302 9.712747 10.116551 2.280981 0.000000 7.684832 8.983284 9.733607 1.292355 1.292624 0.000000 2.449702 2.450984 2.477687 8.854677 8.628440 8.071755 0.000000 3.362399 3.721269 3.144483 9.632572 9.339785 8.848022 1.570855 0.000000 2.720590 3.269391 3.776115 7.302621 7.137419 6.536321 1.570041 2.533274 0.000000 4.159407 4.176156 3.080349 11.169381 10.834167 10.371362 2.662568 1.545768 3.977555 0.000000 3.115868 3.202055 4.335334 6.533168 6.524643 5.820412 2.646333 3.971637 1.554988 5.289335 0.000000 3.629764 1.257018 2.976878 9.336204 9.428832 8.708442 1.557623 2.612107 2.512232 3.246672 2.991241 0.000000 1.401329 2.789910 1.249077 9.452398 8.935177 8.536801 1.542799 2.515566 2.593492 3.070833 3.237183 2.519267 0.000000 5.450833 5.626363 4.553071 11.957406 11.611578 11.184771 4.006646 2.557537 5.077891 1.546742 6.521807 4.603886 4.522617 0.000000 4.017196 4.699203 5.670656 5.041061 5.039241 4.301300 3.963148 5.066046 2.540393 6.507154 1.519275 4.459009 4.505830 7.597456 0.000000 5.005440 2.423642 4.306545 9.691401 10.048238 9.216949 2.643126 3.030105 3.300188 3.543036 3.904592 1.524220 3.902963 4.537091 5.187359 0.000000 6.503727 6.492804 5.198929 13.474055 13.092864 12.685521 5.231135 3.941204 6.469168 2.571907 7.841161 5.634065 5.497323 1.543542 9.005299 5.551995 0.000000 5.403054 5.449191 6.891777 4.186782 4.804530 3.779388 5.004283 6.033352 3.568403 7.495001 2.563424 5.221345 5.756059 8.505339 1.419665 5.639712 9.943256 0.000000 3.918104 5.661350 5.977027 4.804608 4.182001 3.777686 4.566955 5.521994 3.196074 6.951756 2.548681 5.402716 4.796403 7.978197 1.422962 6.277918 9.384733 2.444022 0.000000 1.500428 4.807193 2.748195 9.579257 8.555075 8.473482 3.836293 4.625786 4.209566 5.109681 4.393531 4.864357 2.461812 6.360315 5.154323 6.311201 7.191959 6.557800 4.813482 0.000000 6.428498 6.847090 8.127794 2.778541 3.652507 2.494339 6.265781 7.187889 4.756592 8.693496 3.861600 6.601474 6.957541 9.615135 2.464737 6.983960 11.093577 1.409115 2.831212 7.478567 0.000000 5.226681 7.015951 7.357348 3.654067 2.776765 2.495114 5.916786 6.758678 4.479590 8.223422 3.849288 6.744965 6.176361 9.146376 2.464716 7.512070 10.589546 2.830926 1.406058 5.988400 2.468741 0.000000 6.332731 7.505752 8.307619 2.380647 2.380017 1.481201 6.629446 7.482679 5.104603 8.996103 4.339233 7.238151 7.113213 9.885424 2.820099 7.796475 11.369187 2.424948 2.424507 7.214670 1.411557 1.413538 0.000000 2.491783 4.786007 3.322816 9.669265 8.747829 8.616404 4.565119 5.668842 4.869705 6.146888 4.577756 5.213557 3.221943 7.531641 5.327024 6.733345 8.308827 6.637276 5.094038 1.530722 7.561610 6.232931 7.367216 0.000000 4.262476 4.067739 4.144175 9.420913 9.337928 8.751005 2.176710 1.108592 2.703989 2.176470 4.148243 2.826515 3.466858 2.725520 5.125503 2.692429 4.190165 5.872179 5.731442 5.619535 6.997504 6.877743 7.421493 6.602806 0.000000 3.181829 4.571052 3.525523 9.373482 8.863674 8.503490 2.178712 1.109234 2.688718 2.177231 4.190720 3.538594 2.768893 2.821454 5.045551 4.061250 4.239952 6.101553 5.224984 4.369767 7.115050 6.370529 7.211146 5.610577 1.769361 0.000000 3.786952 3.762531 4.628406 7.161105 7.237004 6.532097 2.189173 2.669014 1.108003 4.157721 2.187347 2.809390 3.524275 5.025629 2.861304 3.052422 6.487407 3.508512 3.675484 5.283599 4.646948 4.774634 5.159139 5.976338 2.366683 2.898558 0.000000 2.435094 4.191286 4.002267 7.126050 6.650579 6.225622 2.169364 2.746878 1.103991 4.200806 2.181032 3.461063 2.766914 5.165278 2.679638 4.287934 6.583834 3.860370 2.813065 3.844666 4.824999 4.026347 4.869159 4.730154 3.062534 2.435799 1.776061 0.000000 4.646894 3.704121 3.161175 11.560970 11.390796 10.832857 2.881913 2.195622 4.315396 1.108600 5.448050 2.891788 3.359642 2.179873 6.791509 3.005549 2.805111 7.688060 7.415302 5.588929 8.969705 8.732875 9.415254 6.408989 2.590772 3.101757 4.454621 4.778930 0.000000 3.791035 4.388398 2.500003 11.533608 11.016379 10.648152 2.963338 2.189303 4.346602 1.105185 5.552361 3.691594 2.780877 2.181087 6.780962 4.324696 2.787283 7.903881 7.073626 4.458480 9.089152 8.367946 9.273537 5.533325 3.094645 2.506492 4.765525 4.425751 1.762255 0.000000 2.532913 3.041608 3.802782 7.086314 6.856957 6.278237 2.787396 4.259583 2.173542 5.402441 1.104966 3.159548 2.818617 6.762241 2.157394 4.379996 7.970218 3.331819 2.780096 3.585175 4.528444 4.132193 4.823836 3.545767 4.685035 4.453719 3.083043 2.588231 5.546607 5.454387 0.000000 3.954904 2.800487 4.701497 6.828352 7.148813 6.295699 2.986542 4.333776 2.198542 5.546677 1.104667 2.739839 3.763173 6.793940 2.163066 3.421490 8.061159 2.655758 3.449950 5.207962 4.059266 4.620961 4.839384 5.228042 4.352888 4.785364 2.486577 3.094422 5.495799 5.922061 1.774818 0.000000 6.033461 5.779985 5.253082 11.780843 11.618394 11.106598 4.246551 2.793732 5.143877 2.184124 6.590864 4.658664 5.082566 1.109912 7.610698 4.241304 2.181453 8.360066 8.115126 7.103665 9.451880 9.233017 9.830932 8.224963 2.499942 3.185358 4.855277 5.342479 2.532602 3.096374 6.993989 6.749790 0.000000 5.385576 6.239787 4.883808 11.722450 11.217976 10.894391 4.288161 2.768586 5.147304 2.180931 6.658023 5.188398 4.710428 1.109596 7.576702 5.255837 2.181051 8.534339 7.776155 6.240984 9.537659 8.858025 9.664913 7.554045 2.996653 2.576029 5.117135 5.000548 3.094488 2.548573 6.904855 7.085753 1.774837 0.000000 5.385921 3.127413 4.391271 10.571516 10.841801 10.063023 2.998844 2.853281 3.924157 2.946776 4.791551 2.178915 4.171111 3.727493 6.074053 1.105125 4.612099 6.597979 7.056473 6.632434 7.910831 8.299255 8.655569 7.203855 2.472933 3.934724 3.652561 4.768244 2.276373 3.841798 5.216396 4.443834 3.367799 4.574977 0.000000 5.768267 2.529997 4.933170 10.054873 10.585560 9.675323 3.554782 4.104446 4.134670 4.483573 4.410723 2.150853 4.657113 5.474142 5.678037 1.100831 6.339659 5.966658 6.885126 7.000743 7.323869 8.095026 8.264235 7.221901 3.785901 5.143787 3.906869 5.188084 3.778408 5.202741 4.833289 3.691045 5.148453 6.269424 1.795697 0.000000 5.226322 3.181989 4.974970 8.924067 9.382468 8.513056 2.864254 3.120599 3.016688 3.969806 3.684593 2.186039 4.331165 4.771922 4.735304 1.106186 5.968346 5.025775 5.856176 6.646136 6.292878 6.979216 7.145458 7.152843 2.477438 3.993294 2.424622 3.976410 3.675510 4.845755 4.407960 3.227082 4.318295 5.339477 1.777772 1.802022 0.000000 6.861740 6.241893 5.281943 13.840285 13.594847 13.104794 5.387128 4.275885 6.722934 2.836161 7.991503 5.480227 5.701475 2.198174 9.254515 5.267041 1.106215 10.131800 9.772650 7.571955 11.352755 11.028727 11.743684 8.538471 4.456470 4.813528 6.721740 7.004930 2.616696 3.136442 8.110524 8.069704 2.550933 3.108028 4.255287 5.902650 5.817469 0.000000 7.435505 7.513343 6.266527 14.081507 13.698662 13.312248 6.154022 4.755109 7.280175 3.535913 8.711809 6.593186 6.499767 2.202741 9.799484 6.376262 1.105295 10.691623 10.147069 8.132482 11.787973 11.290452 12.045081 9.313611 4.853650 4.937084 7.195968 7.336564 3.818672 3.808907 8.910123 8.943683 2.525143 2.529522 5.396027 7.164954 6.683908 1.787092 0.000000 6.302702 6.679695 4.922303 13.791194 13.253374 12.925575 5.425231 4.262322 6.728872 2.838842 8.051658 5.945477 5.377824 2.197423 9.229671 6.122060 1.105933 10.279451 9.494456 6.772021 11.426554 10.717176 11.606011 7.899072 4.755339 4.433284 6.916078 6.748934 3.173085 2.602280 8.039059 8.358882 3.107663 2.544939 5.271294 6.911942 6.617449 1.784268 1.787202 0.000000 5.847937 5.138664 7.014262 4.844365 5.774976 4.660391 5.048255 6.093348 3.768512 7.487248 2.769373 4.949368 5.955897 8.502799 2.177366 5.155740 9.902808 1.095878 3.437610 7.073414 2.169002 3.926783 3.419461 7.092913 5.818205 6.344706 3.545601 4.325168 7.534833 7.990801 3.614355 2.409388 8.264011 8.660253 6.167469 5.321210 4.527781 9.981666 10.656667 10.316628 0.000000 3.093190 5.524841 5.312193 5.777211 4.843113 4.661669 4.242475 5.155754 3.113501 6.484713 2.739302 5.277946 4.174694 7.536417 2.177869 6.326806 8.877468 3.435693 1.096270 3.840819 3.927444 2.169531 3.421509 4.254138 5.559098 4.751576 3.830379 2.503223 7.027067 6.457100 2.652584 3.792211 7.814312 7.278599 7.006320 7.015155 6.041552 9.319052 9.660632 8.875606 4.340880 0.000000 2.058905 5.728165 3.736996 9.266518 8.018527 8.089762 4.474611 5.116025 4.569918 5.720078 4.778382 5.670491 3.285325 6.823205 5.247989 7.058399 7.718474 6.659804 4.614577 1.101917 7.408974 5.619191 6.944119 2.200749 6.062786 4.636140 5.600422 3.959165 6.342484 5.092071 4.061629 5.723262 7.562372 6.531898 7.382804 7.813858 7.260832 8.220760 8.579041 7.284780 7.319010 3.545643 0.000000 2.124330 5.029753 2.417536 10.600791 9.577758 9.499116 4.058388 4.592505 4.764491 4.740514 5.169931 5.049935 2.577139 5.926449 6.073469 6.449393 6.561092 7.469918 5.809680 1.103902 8.449441 7.006191 8.227478 2.188419 5.668695 4.368079 5.782047 4.444674 5.220784 3.909148 4.418478 5.905703 6.786283 5.830043 6.600670 7.157052 6.898272 6.944233 7.503052 6.016019 7.915881 4.841585 1.810700 0.000000 7.469198 7.566505 9.074714 2.433118 3.974416 2.691141 7.135426 8.025388 5.647231 9.525464 4.755450 7.332448 7.920822 10.403040 3.465144 7.554952 11.886972 2.194136 3.924070 8.542965 1.093207 3.448663 2.168702 8.581832 7.731145 8.008276 5.404429 5.799089 9.746147 9.990357 5.466935 4.769800 10.152801 10.360180 8.499477 7.796098 6.804100 12.106102 12.553318 12.283042 2.527535 5.020314 8.497190 9.506351 0.000000 5.588392 7.834958 7.838817 3.973157 2.428890 2.689843 6.594163 7.344395 5.236764 8.765029 4.739337 7.560145 6.690529 9.635549 3.466041 8.399187 11.053669 3.923737 2.191998 6.147068 3.447616 1.093199 2.169391 6.441933 7.542764 6.822743 5.598482 4.609282 9.363628 8.818111 4.886461 5.596512 9.795787 9.243711 9.128636 9.037628 7.893885 11.571291 11.726216 11.107173 5.019569 2.530197 5.594754 7.159129 4.331996 0.000000 2.791373 4.094271 2.857241 10.151173 9.438679 9.179053 4.359723 5.544037 4.903280 5.874987 4.583377 4.709265 3.029418 7.339469 5.568179 6.226304 8.024642 6.805076 5.607404 2.180522 7.863575 6.838988 7.857767 1.102502 6.461763 5.696424 5.975754 4.996677 5.952936 5.286153 3.543896 5.028313 8.008235 7.522017 6.688887 6.599554 6.783122 8.116489 9.078554 7.643893 7.096922 4.888306 3.111843 2.514673 8.834681 7.185658 0.000000 2.733525 4.886996 4.018789 8.736031 7.850560 7.702710 4.728852 5.974234 4.693983 6.681688 4.104305 5.337537 3.633494 8.077192 4.628730 6.824657 8.993111 5.876960 4.344498 2.186147 6.711440 5.402181 6.488855 1.104032 6.797042 5.901946 5.780385 4.560251 6.942279 6.207520 3.048207 4.774031 8.668691 8.080333 7.435899 7.271031 7.123161 9.224776 9.985951 8.678862 6.391680 3.603559 2.553131 3.108064 7.715091 5.630220 1.795891 0.000000 3.446678 5.797083 4.119809 10.404759 9.331277 9.313682 5.606630 6.614657 5.940180 6.974430 5.653504 6.264645 4.194383 8.307137 6.307470 7.786163 8.973964 7.609022 5.939865 2.168587 8.450191 6.965372 8.148752 1.105816 7.592333 6.491313 7.047887 5.722484 7.258406 6.249233 4.614618 6.310961 9.075895 8.283855 8.210419 8.261302 8.237203 9.227574 9.964212 8.454154 8.109146 5.052858 2.546021 2.547513 9.473071 7.041647 1.788901 1.789027 0.000000 C18H25NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:17,24,16,14,20,10,18,19,21,22,11,8,9,12,15,23,13,7,6,2,3,4,5,1/E:(7,8)(9,10)(22,23)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49OO1O1O1O1NCCCCCC3C3CC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s9;s2s7;s1s3s7;s10;s11;s12;s14;s15;s15;s1;s18;s19;s6s21s22;s20;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3743643 0.0950336 0.0889264 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= 18915 NPrTT= 95845 LenC2= 15497 LenP2D= 47450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.27D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 270 272 273 273 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1129.59220086599 -1129.68764931895 -0.095448452959 -1122.78976130583 6.897888013117 -1129.86023176510 -7.070470459270 -1128.14553156963 1.714700195467 -1130.18861444020 -2.043082870561 -1130.24079602208 -0.052181581886 -1130.27044350782 -0.029647485743 -1130.27237347546 -0.001929967639 -1130.27279009513 -0.000416619662 -1130.27282931177 -0.000039216648 -1130.27288064484 -0.000051333063 -1130.27289321740 -0.000012572559 -1130.27290261074 -0.000009393340 -1130.27290645798 -0.000003847245 -1130.27294384232 -0.000037384343 -1130.27294798779 -0.000004145461 -1130.27294541690 0.000002570883 -1130.27294853051 -0.000003113611 -1130.27294862950 -0.000000098985 -1130.27294864755 -0.000000018053 -1130.27294865027 -0.000000002718 -1130.27294865035 -0.000000000077 -1130.27294865037 -0.000000000025 -1130.27294865 24 1.124814528658e+03 -6.747054006681e+03 2.436928127254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274912 IEndB= 274912 NGot= 402653184 MDV= 402479303 LenX= 402479303 LenY= 402394762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.27D+02 1.62D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 4.07D+02 6.36D+00. 147 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 8.86D-01 9.31D-02. 147 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 9.47D-04 4.59D-03. 86 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.40D-07 3.99D-05. 11 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 9.78D-12 5.11D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 5.59D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 687 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.124 -2.619 200.807 -15.950 -21.944 181.073 477.660 -34.859 381.306 -56.013 -80.802 367.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8395S Wed Dec 6 00:23:42 2017 -18.81688 -18.79779 -18.79778 -18.77041 -18.76878 -14.20874 -10.03792 -10.00705 -9.97505 -9.96680 -9.95348 -9.94640 -9.93943 -9.93891 -9.93347 -9.93180 -9.92620 -9.92086 -9.91725 -9.91469 -9.90131 -9.90082 -9.89956 -9.88723 -1.10662 -1.01695 -0.96863 -0.95108 -0.93903 -0.81907 -0.77971 -0.75321 -0.72307 -0.70791 -0.70702 -0.69586 -0.68053 -0.65121 -0.62453 -0.60060 -0.58106 -0.57391 -0.56789 -0.53564 -0.52879 -0.52657 -0.49559 -0.48818 -0.46617 -0.45925 -0.45356 -0.44535 -0.43603 -0.43111 -0.42924 -0.42511 -0.41671 -0.41545 -0.40988 -0.40350 -0.40153 -0.38957 -0.38465 -0.37745 -0.37259 -0.36952 -0.36505 -0.35986 -0.35319 -0.34820 -0.34017 -0.33431 -0.33214 -0.33166 -0.32653 -0.32299 -0.31561 -0.31293 -0.30203 -0.29905 -0.28870 -0.28752 -0.26756 -0.26507 -0.25553 -0.25476 -0.24924 -0.23605 -0.23514 -0.21347 -0.13611 -0.08174 -0.06611 -0.05866 -0.04715 0.03300 0.05157 0.05399 0.06675 0.07285 0.07295 0.07797 0.09241 0.09432 0.09693 0.10165 0.11019 0.11119 0.11980 0.11985 0.12587 0.13068 0.13304 0.13971 0.14207 0.14422 0.14659 0.15119 0.15232 0.15733 0.16255 0.16675 0.16711 0.17056 0.17553 0.17754 0.18128 0.18666 0.18839 0.18924 0.19371 0.19678 0.20479 0.21177 0.21437 0.21729 0.21846 0.23267 0.24107 0.24423 0.24990 0.25832 0.26215 0.26849 0.26979 0.27379 0.28452 0.28656 0.28901 0.29932 0.30569 0.30984 0.31390 0.31669 0.31962 0.32227 0.32456 0.32723 0.33514 0.33956 0.34790 0.35229 0.36187 0.36893 0.37302 0.37871 0.38387 0.38820 0.39189 0.39894 0.40470 0.41213 0.41768 0.42503 0.42694 0.43422 0.44670 0.45436 0.46238 0.46566 0.47184 0.48397 0.48523 0.49987 0.51048 0.51478 0.52229 0.53707 0.54061 0.54796 0.55958 0.56510 0.56748 0.59679 0.59910 0.60175 0.61448 0.63829 0.65229 0.65787 0.67772 0.68941 0.69308 0.72012 0.73485 0.74174 0.75526 0.76224 0.78801 0.79340 0.81433 0.82523 0.82903 0.85017 0.86036 0.86530 0.87576 0.88854 0.88906 0.89878 0.91187 0.91923 0.92660 0.94157 0.94426 0.96711 0.99465 0.99956 1.01486 1.01787 1.02782 1.03562 1.04502 1.05910 1.06543 1.07685 1.07770 1.08302 1.09144 1.10224 1.11863 1.13182 1.13605 1.14779 1.15428 1.17171 1.18848 1.19342 1.21853 1.22463 1.24427 1.26004 1.30354 1.31720 1.34098 1.34753 1.36296 1.40731 1.44542 1.49804 1.52752 1.54524 1.71785 1.73295 1.74108 1.80599 22.29363 22.40052 22.47911 22.49465 22.51784 22.53536 22.55009 22.58990 22.60478 22.61221 22.61547 22.64082 22.66359 22.67671 22.68351 22.69510 22.69815 22.75530 31.34508 41.45094 41.50488 41.55473 41.55514 41.58481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.287369 -0.193519 -0.222257 -0.212187 -0.212564 0.026961 0.169007 -0.433379 -0.467286 -0.376320 -0.583400 0.169277 0.192188 -0.348410 0.531547 -0.801408 -0.698970 -0.427465 -0.364322 -0.262852 -0.354179 -0.367786 0.367512 -0.663438 0.203886 0.215910 0.212796 0.259856 0.192703 0.231979 0.250475 0.231394 0.190662 0.195989 0.252807 0.261002 0.239191 0.212545 0.217629 0.216163 0.246570 0.258370 0.219946 0.238582 0.284309 0.283290 0.262383 0.221446 0.220736 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 C C C C C C C C C C C C C C C C C C -0.287369 -0.193519 -0.222257 -0.212187 -0.212564 0.026961 0.169007 -0.013583 0.005366 0.048361 -0.101531 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9599 13.7718 16.4802 26.3923 43.7248 48.6320 59.7712 66.8713 71.3168 77.8146 98.3863 108.4019 116.0866 135.8802 145.8847 165.1175 179.1907 200.7461 210.1266 224.8089 236.4985 242.2458 255.2880 263.6513 311.5053 322.9472 330.2946 338.4755 359.6821 381.3091 408.5279 429.6120 431.5669 484.5247 503.6563 508.4994 539.1280 580.1011 608.5929 628.1053 650.2510 672.5467 693.7254 716.9434 730.9089 738.0455 747.3112 764.1044 778.6649 807.5544 816.4950 823.7603 852.3116 863.3467 872.2242 896.0534 929.1260 958.2336 964.0431 987.3531 995.5470 1000.9915 1006.4584 1008.9294 1027.0180 1039.5831 1066.9212 1074.8791 1085.9488 1092.8223 1094.9968 1099.3490 1104.7759 1124.5054 1146.9877 1154.1471 1175.4217 1179.4228 1204.2148 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