Gaussian 09 GINC-KIMIK2033 CBGUSER 000227952 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:17,19,15,13,12,10,8,6,5,7,9,11,18,14,16,4,3,1,2/CRV:13.3,15.3,17.1,19.1/rA:48OO1O1NCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s12;s4s11;s13;s1s2s14;s15;s3s4;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s13;s13;s15;s15;s4;s17;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4800.inp" -scrdir="/scratch/" chk=000227952.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227952 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 19 19 19 16 45 16 18 14 18 41 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 14 32 33 13 34 35 15 37 38 16 36 17 39 40 42 43 44 19 46 47 48 1.3718 0.9953 1.2071 1.2173 1.472 1.4058 1.0162 1.5346 1.5347 1.1071 1.1076 1.5347 1.1072 1.1071 1.5347 1.1075 1.1073 1.5347 1.1072 1.1071 1.5327 1.1095 1.1071 1.5347 1.1071 1.1071 1.5399 1.1105 1.1106 1.5345 1.1071 1.1071 1.5352 1.1069 1.1069 1.5321 1.1364 1.5271 1.1076 1.1076 1.0959 1.0959 1.0957 1.5 1.0981 1.1036 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 14 14 18 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 14 14 32 10 10 10 13 13 34 12 12 12 15 15 37 4 4 4 11 11 16 13 13 13 17 17 39 1 1 2 15 15 15 42 42 43 3 3 4 18 18 18 46 46 47 1 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 45 18 41 41 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 15 37 38 37 38 38 11 16 36 16 36 36 17 39 40 39 40 40 2 14 14 42 43 44 43 44 44 4 19 19 46 47 48 47 48 48 113.0786 120.8205 116.6966 122.4693 111.3848 109.8398 109.8374 109.9742 109.893 105.7587 111.4026 109.9011 109.9262 109.824 109.8498 105.7841 111.2894 109.7545 109.8563 109.9751 110.0091 105.8112 111.4248 109.8814 109.9072 109.8459 109.8531 105.7738 111.0957 109.7858 109.6343 110.4329 110.092 105.6573 111.4371 109.8861 109.8984 109.8394 109.849 105.7755 114.3357 109.7048 110.1098 108.3703 108.4052 105.5276 111.4339 109.8652 109.8755 109.862 109.8665 105.7829 111.493 109.9635 109.9696 109.7724 109.7768 105.7031 112.9917 107.8819 108.7514 109.5571 108.8661 108.7072 111.7164 109.8613 109.8566 109.705 109.7024 105.8293 120.5093 109.2777 130.2089 111.611 111.6152 111.1872 107.3652 107.4137 107.419 120.3966 124.9076 114.6954 112.5421 109.7933 112.4487 106.9507 107.9149 106.8884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 45 45 18 18 18 41 41 41 14 14 41 41 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 12 12 12 37 37 37 38 38 38 4 4 11 11 36 36 13 13 13 39 39 39 40 40 40 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 16 16 14 14 14 14 14 14 18 18 18 18 6 6 6 6 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 2 14 11 16 36 11 16 36 3 19 3 19 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 13 34 35 13 34 35 13 34 35 4 16 36 4 16 36 4 16 36 15 37 38 15 37 38 15 37 38 17 39 40 17 39 40 17 39 40 1 2 1 2 1 2 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 0.3109 179.6485 118.5402 -120.1952 -2.4569 -62.7677 58.4968 176.2352 -1.0676 179.1492 -179.6826 0.5342 -179.9354 -57.9787 58.058 57.9719 179.9286 -64.0347 -57.9472 64.0095 -179.9538 179.9153 57.9439 -58.0005 -58.0697 179.9588 64.0145 57.9593 -64.0121 -179.9564 -179.9707 58.0436 -57.9582 58.028 -63.9577 -179.9594 -57.9199 -179.9056 64.0926 179.4933 -58.0647 57.5846 -58.6633 63.7787 179.428 57.4976 179.9396 -64.4111 -179.9889 -58.0 58.0015 -57.9827 64.0063 -179.9922 57.9673 179.9562 -64.0423 172.6226 -65.4137 50.3047 50.556 172.5198 -71.7619 -65.7356 56.2281 171.9465 -179.9892 58.0098 -57.9753 57.9949 -64.0061 -179.9913 -57.9511 -179.9521 64.0628 59.7922 -60.5196 -179.2758 -62.8991 176.7891 58.0328 -176.965 62.7232 -56.033 -179.9952 -58.0001 57.9999 -57.9922 64.0028 -179.9972 57.9858 179.9808 -64.0192 -179.9993 -58.01 58.018 57.8953 179.8846 -64.0874 -57.8831 64.1062 -179.8658 144.8224 -35.9248 -91.7989 87.4538 27.0556 -153.6916 -60.0667 60.0841 -179.9865 177.8542 -61.995 57.9344 62.0046 -177.8446 -57.9152 -118.2806 0.7232 119.5888 61.4913 -179.5049 -60.6392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 288 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 48 48 48 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= 14878 NPrTT= 73639 LenC2= 10782 LenP2D= 33082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.16D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00193 0.00257 0.00273 0.00301 0.00304 0.00307 0.00307 0.00309 0.00311 0.00313 0.00359 0.00399 0.00418 0.00789 0.01761 0.02063 0.03352 0.03404 0.03405 0.03407 0.03412 0.03416 0.03425 0.03437 0.03479 0.03526 0.03719 0.03816 0.04558 0.04726 0.04768 0.04768 0.04770 0.04771 0.04774 0.04797 0.04806 0.04848 0.04982 0.05272 0.05481 0.05559 0.06226 0.06720 0.07547 0.08210 0.08380 0.08410 0.08420 0.08427 0.08428 0.08433 0.08444 0.08451 0.08484 0.12088 0.12251 0.12263 0.12272 0.12279 0.12280 0.12288 0.12294 0.12317 0.12537 0.14560 0.15683 0.15966 0.15992 0.16009 0.16041 0.16060 0.16523 0.18041 0.18814 0.20437 0.20998 0.21825 0.21899 0.21908 0.21908 0.21910 0.21913 0.22011 0.22613 0.23038 0.23508 0.25642 0.25865 0.26231 0.28242 0.28917 0.28965 0.28986 0.28995 0.28999 0.29007 0.29028 0.29329 0.29668 0.30185 0.30991 0.31582 0.32200 0.32553 0.32645 0.32767 0.32852 0.32855 0.32866 0.32875 0.32890 0.32896 0.32900 0.32905 0.32910 0.32913 0.32914 0.32920 0.32923 0.32927 0.32947 0.33045 0.33386 0.33609 0.33912 0.34049 0.34141 0.34220 0.34368 0.36434 0.44667 0.45322 0.48407 0.49735 0.83884 0.99894 RFO step: Lambda=-3.67546353D-09. 1 2 0.00056655 0.00000020 0.00000014 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D121 D122 D123 2.63058 1.88116 2.36876 2.40204 2.77423 2.61491 1.93485 2.92006 2.92032 2.09796 2.09815 2.92045 2.09800 2.09798 2.92039 2.09772 2.09732 2.92022 2.09826 2.09816 2.91457 2.09808 2.09507 2.92072 2.09809 2.09812 2.95331 2.08905 2.09055 2.92034 2.09835 2.09827 2.92157 2.09821 2.09825 2.87701 2.09332 2.91784 2.09635 2.09641 2.09105 2.09102 2.08947 2.88246 2.08606 2.08516 2.08541 1.91290 2.11386 2.04160 2.12293 1.97806 1.90677 1.90695 1.90614 1.90804 1.85376 1.97676 1.90808 1.90697 1.90737 1.90687 1.85375 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0.00006 0.00006 0.00006 0.00006 0.00007 0.00007 0.00006 0.00046 0.00043 0.00040 0.00037 0.00038 0.00034 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 -0.00098 -0.00101 -0.00096 -0.00113 -0.00116 -0.00111 2.63056 1.88116 2.36877 2.40202 2.77421 2.61490 1.93485 2.92006 2.92031 2.09796 2.09815 2.92045 2.09800 2.09797 2.92040 2.09772 2.09732 2.92022 2.09826 2.09816 2.91456 2.09807 2.09507 2.92073 2.09809 2.09811 2.95334 2.08905 2.09055 2.92033 2.09835 2.09827 2.92157 2.09821 2.09824 2.87697 2.09333 2.91784 2.09635 2.09641 2.09104 2.09102 2.08947 2.88248 2.08608 2.08513 2.08541 1.91288 2.11383 2.04163 2.12292 1.97808 1.90679 1.90693 1.90615 1.90803 1.85375 1.97673 1.90809 1.90699 1.90737 1.90689 1.85375 1.97352 1.90812 1.90805 1.90977 1.90605 1.85454 1.97924 1.90718 1.90636 1.90679 1.90658 1.85348 1.96026 1.90267 1.90627 1.92295 1.90970 1.85918 1.97749 1.90783 1.90694 1.90713 1.90681 1.85354 1.99487 1.92661 1.92474 1.85439 1.88185 1.87642 1.97954 1.90690 1.90646 1.90668 1.90663 1.85340 1.97751 1.90886 1.90817 1.90593 1.90582 1.85345 1.97843 1.87796 1.89519 1.94395 1.86646 1.90032 1.97274 1.90444 1.90466 1.91242 1.91187 1.85390 2.13965 1.94821 2.19520 1.93674 1.93703 1.94725 1.87747 1.88134 1.88120 2.12337 2.13988 2.01994 1.90481 1.90204 1.98089 1.87027 1.90007 1.90261 0.00087 3.12623 1.35820 -2.76755 -0.71332 -1.88687 0.27056 2.32479 -0.03118 3.11251 -3.06443 0.07926 3.13510 -1.01673 1.00517 1.00535 3.13669 -1.12459 -1.01580 1.11555 3.13745 -3.13947 1.01145 -1.01201 -1.00935 3.14157 1.11810 1.01205 -1.12021 3.13950 -3.13896 1.01255 -1.00817 1.01247 -1.11919 -3.13991 -1.00897 -3.14064 1.12183 3.13073 -1.01621 1.00878 -1.02111 1.11513 3.14012 1.00215 3.13840 -1.11980 3.13863 -1.01318 1.00830 -1.01268 1.11870 3.14019 1.00795 3.13933 -1.12237 -3.07709 -0.98812 1.08279 1.08136 -3.11285 -1.04194 -0.95710 1.13188 -3.08040 -3.13825 1.01342 -1.00711 1.01317 -1.11835 -3.13888 -1.00785 -3.13937 1.12329 1.06875 -1.05211 -3.12643 -1.06029 3.10205 1.02772 -3.06773 1.09460 -0.97972 3.14089 -1.01170 1.01094 -1.01065 1.11994 -3.14061 1.00985 3.14044 -1.12011 -3.13906 -1.00658 1.01219 1.01189 -3.13881 -1.12004 -1.00780 1.12469 -3.13973 3.00454 -0.15391 -1.10034 2.02439 0.95363 -2.20482 -1.04067 1.04593 -3.13895 3.11450 -1.08209 1.01622 1.08722 -3.10937 -1.01107 -1.06386 0.97322 3.09690 2.07561 -2.17049 -0.04682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002051 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130540e-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 R47 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 19 19 19 16 45 16 18 14 18 41 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 14 32 33 13 34 35 15 37 38 16 36 17 39 40 42 43 44 19 46 47 48 1.392 0.9955 1.2535 1.2711 1.4681 1.3838 1.0239 1.5452 1.5454 1.1102 1.1103 1.5454 1.1102 1.1102 1.5454 1.1101 1.1099 1.5453 1.1104 1.1103 1.5423 1.1103 1.1087 1.5456 1.1103 1.1103 1.5628 1.1055 1.1063 1.5454 1.1104 1.1104 1.546 1.1103 1.1103 1.5224 1.1077 1.5441 1.1093 1.1094 1.1065 1.1065 1.1057 1.5253 1.1039 1.1034 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 14 14 18 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 14 14 32 10 10 10 13 13 34 12 12 12 15 15 37 4 4 4 11 11 16 13 13 13 17 17 39 1 1 2 15 15 15 42 42 43 3 3 4 18 18 18 46 46 47 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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108.8792 113.0296 109.1168 109.1294 109.5736 109.5417 106.2207 122.5932 111.624 125.7756 110.9669 110.9834 111.569 107.5712 107.7929 107.7848 121.6611 122.6053 115.7335 109.1388 108.9778 113.4969 107.1599 108.8662 109.0092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 45 45 18 18 18 41 41 41 14 14 41 41 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 12 12 12 37 37 37 38 38 38 4 4 11 11 36 36 13 13 13 39 39 39 40 40 40 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 16 16 14 14 14 14 14 14 18 18 18 18 6 6 6 6 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 2 14 11 16 36 11 16 36 3 19 3 19 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 14 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-179.8586 -57.6764 57.9909 57.9738 -179.844 -64.1767 -57.7465 64.4357 -179.897 172.1214 -8.8429 -63.0679 115.9678 54.6175 -126.3467 -59.6335 59.9196 -179.8565 178.4403 -62.0065 58.2174 62.2858 -178.1611 -57.9372 -60.8985 55.8193 177.4938 118.9887 -124.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:17,19,15,13,12,10,8,6,5,7,9,11,18,14,16,4,3,1,2/CRV:13.3,15.3,17.1,19.1/rA:48OO1O1NCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s12;s4s11;s13;s1s2s14;s15;s3s4;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s13;s13;s15;s15;s4;s17;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240581 0.000000 4.390435 4.657832 0.000000 3.541717 2.890858 2.278054 0.000000 6.182318 5.292049 7.417691 5.476507 0.000000 7.393052 6.720759 8.696025 6.888655 1.534629 0.000000 5.093083 4.641515 6.238762 4.522385 1.534664 2.535308 0.000000 8.565238 7.619596 9.907550 7.964277 2.535596 1.534687 3.900308 0.000000 3.991216 3.286210 4.977059 3.070105 2.533944 3.899219 1.534722 5.069539 0.000000 9.810129 9.036413 11.188947 9.344739 3.900701 2.535973 5.071280 1.534680 6.396585 0.000000 3.186376 3.290571 3.884212 2.511770 3.894577 5.064716 2.529419 6.391560 1.532731 7.600686 0.000000 11.017202 10.048949 12.416449 10.475524 5.071769 3.901111 6.398106 2.536173 7.605711 1.534704 8.910970 0.000000 12.275261 11.445862 13.697671 11.834578 6.398298 5.071920 7.607228 3.900989 8.915769 2.535948 10.136633 1.534466 0.000000 2.370045 2.488440 2.784190 1.472003 5.112437 6.426972 3.924352 7.646837 2.581846 8.948653 1.539931 10.182419 11.476623 0.000000 13.501429 12.521985 14.935653 12.997624 7.609058 6.399915 8.918611 5.073462 10.143000 3.902125 11.438833 2.537289 1.535247 12.719348 0.000000 1.371811 1.207074 3.872361 2.428837 5.352022 6.709622 4.382438 7.802902 3.042423 9.148594 2.509665 10.295522 11.629139 1.532136 12.806429 0.000000 14.762631 13.897521 16.213103 14.338213 8.915410 7.606485 10.141792 6.396154 11.440370 5.070514 12.671196 3.897627 2.534573 14.005642 1.527118 14.127126 0.000000 4.394536 4.065828 1.217252 1.405767 6.724097 8.085480 5.719642 9.182237 4.358301 10.531270 3.592678 11.674045 13.011639 2.502675 14.182736 3.527633 15.507746 0.000000 5.693938 4.931189 2.412731 2.447037 7.353439 8.740390 6.576313 9.677967 5.231467 11.064116 4.789274 12.088078 13.464687 3.829556 14.542320 4.686558 15.904571 1.499962 0.000000 6.636473 5.489469 7.313401 5.332932 1.107060 2.175745 2.177498 2.765983 2.766733 4.193826 4.188583 5.190281 6.580665 5.271285 7.688284 5.630990 9.046276 6.500963 6.918418 0.000000 5.941152 4.869870 7.694728 5.616072 1.107580 2.176104 2.176848 2.765956 2.764800 4.194164 4.192165 5.190296 6.580976 5.212979 7.688348 5.131209 9.046550 6.954691 7.584604 1.765880 0.000000 7.242954 6.830880 8.988386 7.254771 2.176651 1.107219 2.766698 2.175714 4.193648 2.766721 5.186173 4.194514 5.190888 6.578882 6.582553 6.751179 7.686838 8.482728 9.286236 3.093235 2.539845 0.000000 7.823752 7.285929 8.664509 7.038226 2.176891 1.107111 2.767676 2.175963 4.195336 2.766218 5.183650 4.194457 5.190378 6.625536 6.582357 7.138784 7.686356 8.115230 8.750898 2.540093 3.093804 1.765930 0.000000 4.874378 4.800758 6.642505 5.064514 2.175040 2.764275 1.107539 4.191830 2.177919 5.188126 2.766789 6.578700 7.684642 4.170586 9.048129 4.447467 10.199772 6.270721 7.287973 3.093430 2.538708 2.532879 3.089049 0.000000 5.699097 5.426716 6.193435 4.745815 2.176172 2.766218 1.107307 4.194439 2.178180 5.190547 2.757921 6.581530 7.687213 4.240253 9.051005 5.013672 10.202435 5.760377 6.589229 2.541050 3.093875 3.089532 2.536215 1.766656 0.000000 8.392427 7.332617 10.116382 8.060803 2.767278 2.176443 4.194564 1.107210 5.188690 2.175981 6.576796 2.766941 4.194717 7.714151 5.192612 7.652903 6.578454 9.352309 9.854813 3.089894 2.535043 2.538866 3.093228 4.391125 4.735749 0.000000 8.898147 7.757452 9.829413 7.865881 2.766937 2.176659 4.195170 1.107058 5.189626 2.175960 6.574667 2.766870 4.194585 7.753609 5.192517 7.996360 6.578321 9.019783 9.351357 2.534995 3.088920 3.093189 2.540400 4.733993 4.395119 1.765759 0.000000 3.607226 2.553105 5.384894 3.316851 2.764765 4.192034 2.176978 5.187128 1.109525 6.577936 2.183507 7.683520 9.045875 2.778905 10.200744 2.636766 11.540884 4.710324 5.555941 3.090428 2.531681 4.391094 4.735693 2.539895 3.096043 5.066719 5.367437 0.000000 4.666118 3.595145 4.826882 2.810810 2.757618 4.186904 2.173242 5.181293 1.107129 6.572871 2.177359 7.678107 9.040887 2.888115 10.195531 3.511846 11.535967 4.011363 4.604950 2.527281 3.079597 4.729113 4.389910 3.092437 2.541018 5.359711 5.062267 1.766301 0.000000 9.697740 9.118972 11.417586 9.617888 4.195325 2.767424 5.190921 2.176435 6.580353 1.107128 7.682174 2.175858 2.766717 9.058453 4.195476 9.179356 5.190602 10.839247 11.500200 4.735480 4.394449 2.535854 3.089351 5.068733 5.369705 2.539532 3.093176 6.706862 6.930999 0.000000 10.138599 9.464095 11.164171 9.455230 4.195212 2.767606 5.191426 2.176551 6.581169 1.107074 7.680369 2.175940 2.766495 9.092136 4.195437 9.467685 5.190413 10.553775 11.071964 4.393763 4.735788 3.090616 2.535575 5.368448 5.071791 3.093308 2.539955 6.936956 6.703770 1.765727 0.000000 4.087898 4.286563 3.706963 2.778723 4.223420 5.243618 2.819025 6.619630 2.174901 7.740265 1.110474 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5.458731 4.787543 4.443194 7.041964 6.806730 3.131963 2.577617 7.935803 7.725391 3.095680 2.536444 9.269332 9.487027 1.775819 0.000000 2.633072 3.198082 2.579548 2.102083 6.065741 7.307462 4.725886 8.631847 3.525529 9.890261 2.162955 11.205952 12.473535 1.107737 13.783647 2.153212 15.050430 2.656411 4.113017 6.234732 6.264639 7.414219 7.383424 4.881646 4.844818 8.775192 8.746718 3.858820 3.816069 9.973124 9.945260 2.430049 2.436134 11.318370 11.290874 0.000000 12.108758 12.391577 12.789711 12.172846 6.696861 5.289843 7.835864 4.257583 9.213565 2.814780 10.383112 2.181543 1.110324 11.785820 2.179950 12.055581 2.804441 12.674567 13.301450 7.042565 6.823302 5.175971 5.466530 7.763774 7.956711 4.451277 4.788934 9.302051 9.462321 2.588486 3.135793 10.465626 10.378174 2.536885 3.096561 12.543689 0.000000 12.427092 12.525762 12.404238 11.965498 6.691067 5.285702 7.827604 4.254623 9.204083 2.813781 10.369536 2.181041 1.110344 11.757904 2.179889 12.201859 2.802572 12.301512 12.783004 6.809653 7.045412 5.468469 5.166214 7.955701 7.747214 4.789612 4.444509 9.461785 9.285355 3.138898 2.584384 10.302936 10.519245 3.096280 2.536323 12.518049 1.775777 0.000000 13.556065 13.322916 13.771344 13.023382 7.816355 6.685113 9.198291 5.276059 10.372549 4.249726 11.723696 2.806434 2.178117 12.960376 1.109339 13.225162 2.182299 13.458457 13.757899 7.729994 7.941456 7.041082 6.808577 9.464773 9.286954 5.455366 5.154468 10.465211 10.302200 4.785857 4.443237 11.790154 11.977852 3.128798 2.576856 13.847448 3.093478 2.534281 0.000000 13.267624 13.199961 14.121478 13.216677 7.823803 6.690403 9.207493 5.280896 10.383467 4.252024 11.737957 2.809109 2.178307 12.988192 1.109374 13.093166 2.181914 13.802514 14.243196 7.938517 7.748020 6.818237 7.040619 9.306071 9.464191 5.164002 5.456796 10.323850 10.464556 4.445664 4.785800 11.934520 11.856322 2.580228 3.132217 13.872940 2.532798 3.093590 1.774511 0.000000 3.852575 2.286974 3.241728 1.023880 5.626783 7.104338 4.863350 8.068615 3.390965 9.517752 3.196538 10.575719 12.000466 2.137094 13.111014 2.472308 14.512182 2.109344 2.632872 5.321765 5.721333 7.579235 7.279537 5.529193 5.114795 8.136146 7.854732 3.551330 2.865209 9.880663 9.648205 3.594896 4.101341 10.629100 10.409568 2.910424 12.294664 12.104544 12.972038 13.152409 0.000000 14.689448 14.907706 15.315575 14.709758 9.244853 7.866119 10.431139 6.725838 11.789991 5.319340 12.986077 4.284254 2.842845 14.375469 2.198015 14.626325 1.106535 15.184122 15.726725 9.494767 9.337726 7.793023 7.985668 10.380800 10.521675 6.850162 7.071526 11.859402 11.981270 5.205550 5.496152 13.050000 12.995138 4.474700 4.813502 15.148259 2.617074 3.162416 3.108554 2.548920 14.792983 0.000000 14.954921 15.019732 14.994515 14.537996 9.241270 7.864663 10.426081 6.724571 11.783184 5.320465 12.976250 4.284551 2.845321 14.353135 2.198213 14.748026 1.106522 14.872992 15.288456 9.322531 9.502287 7.993221 7.783962 10.527482 10.364890 7.075871 6.841667 11.986058 11.841509 5.503977 5.202173 12.920609 13.110080 4.815332 4.471331 15.127907 3.168989 2.617815 2.547796 3.108373 14.634330 1.785521 0.000000 15.554930 15.524761 15.995261 15.309814 9.941888 8.673959 11.250349 7.361484 12.519992 6.100731 13.811585 4.781213 3.540856 15.124871 2.204980 15.362151 1.105701 15.762857 16.150574 10.010572 10.022091 8.797483 8.790508 11.350748 11.339659 7.465931 7.460568 12.581071 12.568922 6.270299 6.267033 13.878153 13.940314 4.938423 4.937668 15.965757 3.820281 3.820104 2.531841 2.529602 15.305211 1.787384 1.787281 0.000000 0.995468 2.404122 6.005488 4.371297 6.351397 7.644161 5.470753 8.691883 4.305219 10.017853 3.868591 11.141811 12.477036 3.281341 13.641903 1.964299 14.973085 5.615648 6.768539 6.767788 5.922206 7.522785 8.201595 5.296208 6.227966 8.385948 8.997349 3.642265 4.902834 9.928987 10.448283 4.883138 3.551203 10.906387 11.377914 3.558500 12.410594 12.826132 13.829730 13.448221 4.374868 14.954920 15.303661 15.800742 0.000000 6.817209 5.676619 2.786413 3.176770 6.776233 7.913742 6.069477 8.847097 5.174371 10.081364 4.928154 11.130228 12.405528 4.479705 13.519370 5.581800 14.808690 2.156232 1.103898 6.166403 7.350071 8.612402 7.623980 6.950318 5.684458 9.294647 8.384463 5.910605 4.351815 10.641741 9.854608 4.476665 5.974259 11.490872 10.762667 4.798685 12.868693 12.222067 13.213809 13.816187 3.398220 15.234948 14.690052 15.611470 7.544556 0.000000 6.641432 5.492629 2.753219 3.206762 7.996317 9.243792 7.118722 10.260562 5.985645 11.551942 5.405404 12.644373 13.953811 4.488100 15.091880 5.441502 16.403913 2.153801 1.103417 7.507411 8.441367 9.833167 9.040387 7.862910 6.851125 10.612170 9.879402 6.573198 5.322202 12.032120 11.388806 5.077858 6.332506 12.933069 12.333407 4.523957 14.357747 13.819237 14.827516 15.332889 3.411784 16.785643 16.325081 17.217231 7.317851 1.776196 0.000000 6.070943 4.478581 3.370451 2.577325 6.919600 8.269090 6.292033 9.124015 5.072810 10.507135 4.911579 11.483689 12.871870 4.044521 13.920543 4.718837 15.300851 2.210593 1.103552 6.327380 7.235454 8.936854 8.216554 7.142213 6.220554 9.366545 8.679067 5.501676 4.236814 11.043548 10.464915 4.850258 5.938173 11.679086 11.129729 4.505073 13.317352 12.837484 13.625084 14.080694 2.295477 15.712884 15.305735 16.059025 6.625909 1.795621 1.796831 0.000000 0.7183606 0.0697482 0.0665059 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= 226 227 228 230 230 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 14878 NPrTT= 73639 LenC2= 10794 LenP2D= 33100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.17D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -867.714500491033 -867.734369682552 -0.019869191518 -868.120568991677 -0.386199309125 -868.012982662322 0.107586329354 -868.270788470056 -0.257805807733 -868.300541365927 -0.029752895872 -868.301123915937 -0.000582550009 -868.301338858218 -0.000214942282 -868.301361881728 -0.000023023510 -868.301683920888 -0.000322039160 -868.301683833287 0.000000087602 -868.301684273091 -0.000000439804 -868.301684338571 -0.000000065480 -868.301684385291 -0.000000046720 -868.301684386765 -0.000000001474 -868.301684386787 -0.000000000022 -868.301684386821 -0.000000000034 -868.301684387 17 8.645699930003e+02 -4.745390398547e+03 1.651786010389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04032348e+00 3.24304222e-02 4.61678923e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010861679 0.016229204 -0.024295339 -0.021963629 0.002687393 0.067269683 0.045397757 0.003176384 -0.055193030 0.001972054 -0.001137697 -0.008751019 -0.000369890 0.000491822 -0.006156570 0.000579902 -0.000133160 0.006591094 0.001100600 -0.001081716 0.005548776 -0.000586055 0.000295533 -0.006724471 0.000917492 0.003049534 -0.000909435 0.000486954 -0.000139130 0.006697896 -0.001000564 -0.001947346 -0.008229253 -0.000716768 0.000213075 -0.006494760 -0.000772120 -0.000170820 0.006217876 0.014593636 -0.001336111 -0.002840182 -0.001084399 0.000065340 -0.000509717 0.018676848 -0.009503672 -0.051845639 -0.005615942 -0.000136293 0.002644283 -0.046903891 0.007618205 0.042702402 0.009640847 -0.014370464 0.009140154 0.000046497 -0.002103839 -0.000049199 0.000052648 0.001689522 -0.000189874 0.000034585 0.001997204 0.000038679 0.000082979 -0.002042302 -0.000052160 0.000402977 0.001778039 0.000263988 0.000032871 -0.001869603 -0.000172331 -0.000026426 0.001976250 0.000011791 0.000035092 -0.002112413 -0.000000446 -0.001368060 -0.000218834 -0.001738661 -0.000862276 -0.002142622 -0.000056080 0.000034867 0.002054740 -0.000003311 0.000086597 -0.002068641 -0.000081787 0.001378489 0.000852076 0.001951893 0.000012805 0.000498228 0.002303318 -0.000063043 0.002036939 0.000082663 -0.000003579 -0.002105655 0.000042684 -0.011539524 -0.002202059 0.017443372 -0.000013170 0.002253646 -0.000081780 0.000050035 -0.002243816 -0.000160117 0.000848398 -0.001237005 -0.000071191 0.000844444 0.001236846 -0.000061876 0.000265280 -0.002029334 0.005560277 0.000124353 0.005789415 -0.003696662 0.000326623 -0.005650296 -0.003911125 -0.006087140 -0.000171195 0.003757811 -0.002211242 -0.002472797 0.002653144 -0.005366835 -0.000997358 -0.000063058 -0.000899128 0.002040475 -0.001865945 -0.001433630 0.003594309 0.003283235 0.067269683 0.011844329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.319127594885 -868.319137893771 -0.000010298886 -868.319137863700 0.000000030071 -868.319137912303 -0.000000048603 -868.319137921537 -0.000000009234 -868.319137922588 -0.000000001051 -868.319137922580 0.000000000008 -868.319137922597 -0.000000000017 -868.319137923 8 8.638535441571e+02 -4.733547527845e+03 1.646264365855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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-0.07090 0.32922 0.08484 1.00060 -0.04217 -0.09411 0.02916 0.37687 0.00132 0.01476 -0.15494 0.13657 0.04343 -0.05421 -0.03175 -0.00293 -0.00488 0.00668 -0.01238 0.00735 -0.12624 0.00378 -0.00159 0.00514 0.00587 -0.00298 -0.00168 0.00078 -0.05188 -0.01216 -0.00676 0.01106 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13236 0.85936 0.95491 0.88734 1.26489 0.99252 1.18986 0.50846 0.20009 0.41204 1.13254 0.85915 0.97634 0.85483 1.02206 1.30089 1.05205 0.37826 0.45443 0.21290 1.13251 0.85922 0.97114 0.86318 1.05534 1.27721 1.04653 0.39551 0.44304 0.23375 1.15917 0.83114 0.82592 0.70700 1.16123 0.96989 0.98079 0.47806 0.12804 0.16697 1.17431 0.81421 0.72327 0.62023 0.85968 0.91370 0.87812 0.05170 0.20763 0.14471 1.17431 0.81421 0.72345 0.61938 0.85905 0.91385 0.87857 0.05072 0.20958 0.14361 1.17430 0.81421 0.72297 0.62478 0.85675 0.91650 0.87963 0.04030 0.20583 0.14066 1.17431 0.81421 0.72350 0.61880 0.85981 0.91307 0.87799 0.05065 0.20761 0.14432 1.17428 0.81421 0.72209 0.62646 0.85905 0.91793 0.88319 0.04708 0.19292 0.14320 1.17431 0.81421 0.72356 0.61873 0.85935 0.91331 0.87822 0.05062 0.20668 0.14364 1.17430 0.81416 0.72421 0.64401 0.82330 0.94840 0.88559 0.00885 0.24017 0.14205 1.17431 0.81422 0.72387 0.61770 0.86009 0.91284 0.87792 0.04722 0.19925 0.14492 1.17432 0.81423 0.72487 0.61187 0.85895 0.91273 0.87740 0.04230 0.19830 0.13878 1.17431 0.81407 0.73184 0.61454 0.93806 0.79398 0.87941 0.12130 0.02463 0.04788 1.17431 0.81428 0.72448 0.60696 0.85322 0.91510 0.88015 0.04601 0.19575 0.14618 1.17468 0.81385 0.80818 0.26713 0.70575 0.87069 0.84448 0.19058 0.12208 0.08283 1.17427 0.81436 0.72498 0.68411 0.88044 0.91479 0.90321 0.16278 0.23180 0.20591 1.17459 0.81423 0.79562 0.22971 0.73216 0.85617 0.88105 0.15729 0.08655 0.02881 1.17419 0.81433 0.72643 0.71268 0.93678 0.91030 0.89019 0.23906 0.20062 0.16934 0.51384 0.29193 0.51385 0.29247 0.51390 0.29177 0.51379 0.29110 0.51364 0.29277 0.51328 0.28775 0.51390 0.29309 0.51389 0.29297 0.51486 0.28292 0.51298 0.28010 0.51381 0.29391 0.51375 0.29379 0.50976 0.23020 0.51166 0.25859 0.51368 0.29712 0.51368 0.29705 0.50389 0.19489 0.51357 0.29866 0.51353 0.29862 0.51419 0.29109 0.51419 0.29125 0.48491 0.17881 0.51096 0.27943 0.51095 0.27922 0.51142 0.27366 0.47138 0.14154 0.50401 0.24467 0.50390 0.24238 0.51038 0.27360 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.401834 -0.243460 -0.277435 -0.408209 -0.387559 -0.386738 -0.375936 -0.384272 -0.380429 -0.382623 -0.405046 -0.372327 -0.353744 -0.140032 -0.356441 0.119753 -0.696647 0.243811 -0.773928 0.194221 0.193686 0.194333 0.195112 0.193593 0.198971 0.193011 0.193146 0.202213 0.206913 0.192279 0.192453 0.260047 0.229752 0.189198 0.189271 0.301214 0.187773 0.187853 0.194720 0.194560 0.336281 0.209608 0.209830 0.214921 0.387078 0.251313 0.253721 0.216021 0.00000 -4.55155412e-01 7.39790544e-01 7.01504005e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1569 1.8804 1.7830 2.8379 -128.4552 -112.4178 -125.0448 9.0533 9.8572 -9.7559 -6.4826 9.5548 -3.0722 9.0533 9.8572 -9.7559 93.9255 57.1045 -3.0508 54.1779 51.1534 57.6930 11.7566 -4.0007 18.3920 -47.1903 -19734.1049 -1195.9871 -623.7416 192.6379 195.8171 234.8415 3.0001 -30.3401 4.4129 -3297.4564 -3445.8527 -379.2160 -247.6162 93.2648 -29.4291 0 -868.3191379 5.222E-9 5.525E-6 -4.8196622,7.1037385,-2.2840764,6.7308861,7.3285645,-7.2532913 C01 [X(C15H29N1O3)] -0.4551554 0.7397905 0.701504 @ -0.000002180 -0.000000963 0.000008615 0.000000992 -0.000001003 0.000007635 -0.000006512 0.000011095 0.000016245 -0.000010280 0.000005863 -0.000003424 0.000001828 0.000000321 0.000002062 0.000000241 0.000001464 -0.000002005 -0.000006479 0.000003607 0.000000617 -0.000002490 -0.000001121 0.000002072 0.000007644 -0.000004095 0.000003122 0.000003802 0.000000565 -0.000001512 -0.000014031 0.000017423 0.000001722 -0.000005167 -0.000003159 0.000001509 0.000005030 -0.000000627 -0.000001334 0.000027125 -0.000007783 0.000011271 -0.000002667 -0.000003362 0.000000693 -0.000006500 -0.000004552 -0.000007774 0.000000820 -0.000002869 -0.000000654 0.000007862 0.000005013 -0.000024594 0.000009854 0.000002300 0.000003518 0.000000944 -0.000001604 -0.000000952 -0.000001199 -0.000002286 0.000003123 -0.000001470 0.000002531 0.000002133 0.000000804 0.000003648 -0.000001386 -0.000000685 0.000003528 0.000002527 0.000001309 0.000003620 -0.000002046 0.000000101 -0.000003352 0.000003024 0.000001284 -0.000002820 -0.000001771 -0.000001255 -0.000002072 0.000002004 -0.000000394 -0.000000022 0.000001236 -0.000001385 0.000001683 0.000001436 -0.000000509 0.000002704 -0.000001709 0.000000867 0.000006132 -0.000002476 0.000000326 0.000004619 0.000000883 0.000001259 -0.000004558 0.000002753 0.000001189 -0.000004040 -0.000001987 -0.000002083 0.000006296 -0.000001304 -0.000000873 0.000000578 0.000001270 -0.000001743 0.000001463 -0.000002266 0.000001282 -0.000006455 -0.000002340 0.000000254 -0.000006281 0.000001715 -0.000000650 -0.000006100 -0.000000908 0.000000112 -0.000002599 0.000001424 -0.000000354 0.000000401 -0.000002147 0.000001235 -0.000003823 -0.000001606 -0.000002528 0.000002447 0.000011371 0.000001775 -0.000003862 -0.000013162 -0.000006966 -0.000004245 -0.000008239 0.000000461 -0.000003648 -0.000008381 242.16539999999986 AuxInfo=1/0/N:17,19,15,13,12,10,8,6,5,7,9,11,18,14,16,4,3,1,2/CRV:13.3,15.3,17.1,19.1/rA:48OO1O1NCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s12;s4s11;s13;s1s2s14;s15;s3s4;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s13;s13;s15;s15;s4;s17;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000227952 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C15H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:17,19,15,13,12,10,8,6,5,7,9,11,18,14,16,4,3,1,2/CRV:13.3,15.3,17.1,19.1/rA:48OO1O1NCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s12;s4s11;s13;s1s2s14;s15;s3s4;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s13;s13;s15;s15;s4;s17;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6253.inp" -scrdir="/scratch/" chk=000227952-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 000227952 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000105 0.000042 0.061134 0.024670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.1104816205 248 572 248 75 75 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 48 48 48 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 0 242.16539999999986 AuxInfo=1/0/N:17,19,15,13,12,10,8,6,5,7,9,11,18,14,16,4,3,1,2/CRV:13.3,15.3,17.1,19.1/rA:48OO1O1NCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s12;s4s11;s13;s1s2s14;s15;s3s4;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s13;s13;s15;s15;s4;s17;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321403 0.000000 5.105841 4.904026 0.000000 3.656138 2.732291 2.318821 0.000000 5.891984 5.872198 6.487208 5.507495 0.000000 7.175448 7.375186 7.594512 6.903879 1.545228 0.000000 4.840645 5.164240 5.255202 4.511913 1.545368 2.582169 0.000000 8.334477 8.298764 8.873984 8.016388 2.581124 1.545436 3.964657 0.000000 3.655276 3.664380 4.325607 3.113803 2.578474 3.962816 1.545405 5.159577 0.000000 9.640968 9.770913 10.051044 9.395401 3.965209 2.583284 5.165434 1.545314 6.508497 0.000000 2.978891 3.525488 3.295108 2.533129 3.950122 5.146684 2.564559 6.493984 1.542324 7.729901 0.000000 10.843818 10.797737 11.345521 10.559510 5.163073 3.965985 6.510984 2.581959 7.741497 1.545579 9.060247 0.000000 12.157166 12.243098 12.557061 11.924729 6.511667 5.166984 7.749105 3.966031 9.075385 2.583710 10.313521 1.545376 0.000000 2.411974 2.473949 2.815253 1.468060 5.185711 6.526487 3.977701 7.766218 2.608622 9.094616 1.562824 10.347766 11.669393 0.000000 13.382137 13.328360 13.857048 13.117292 7.745448 6.512859 9.078374 5.164349 10.323838 3.966756 11.634243 2.582396 1.546029 12.929841 0.000000 1.392043 1.253496 4.243519 2.413428 5.521125 6.942360 4.540388 8.045636 3.096056 9.441640 2.548590 10.598631 11.977111 1.522447 13.163442 0.000000 14.691283 14.748040 15.082063 14.466715 9.072972 7.744192 10.326290 6.507113 11.643415 5.160926 12.890659 3.961420 2.577218 14.241017 1.544056 14.523794 0.000000 4.824901 4.078174 1.271103 1.383750 6.176225 7.439871 5.129863 8.589783 3.972464 9.882593 3.255755 11.077930 12.380584 2.483845 13.600297 3.701043 14.900833 0.000000 6.084589 4.866416 2.455983 2.464602 6.936088 8.198791 6.132666 9.181323 5.015116 10.491324 4.614827 11.565115 12.891239 3.845301 14.017640 4.825362 15.343921 1.525334 0.000000 6.300847 5.884822 6.326338 5.307272 1.110192 2.179778 2.179432 2.806745 2.804532 4.249514 4.235822 5.275807 6.684789 5.288789 7.817434 5.692621 9.195003 5.882743 6.418275 0.000000 5.625402 5.572946 7.033504 5.739020 1.110294 2.179985 2.180917 2.811699 2.807639 4.254548 4.245174 5.283846 6.693554 5.328258 7.827856 5.349804 9.206290 6.608662 7.380449 1.775833 0.000000 7.080294 7.607035 7.962454 7.312325 2.180764 1.110215 2.814464 2.180420 4.255186 2.813376 5.271064 4.256131 5.288789 6.719747 6.696296 7.064177 7.828310 7.908460 8.819787 3.095886 2.534501 0.000000 7.623822 7.835945 7.339629 6.974710 2.179933 1.110202 2.808208 2.180042 4.249272 2.811192 5.258004 4.252718 5.283395 6.683764 6.690509 7.323563 7.820779 7.308273 8.028540 2.536912 3.095480 1.775774 0.000000 4.693455 5.486712 5.766336 5.108931 2.180805 2.812150 1.110065 4.255989 2.182064 5.287797 2.796781 6.696038 7.835106 4.280400 9.215620 4.719492 10.394137 5.781812 6.935320 3.095551 2.537301 2.587863 3.131206 0.000000 5.485811 5.803270 4.880498 4.619371 2.180582 2.812087 1.109853 4.251987 2.179138 5.283280 2.784625 6.688822 7.826952 4.232396 9.205834 5.105442 10.383375 4.936751 5.901471 2.534723 3.096400 3.140328 2.581081 1.775905 0.000000 8.150839 8.091541 9.282663 8.178806 2.810583 2.180388 4.254741 1.110350 5.279665 2.179991 6.679880 2.811152 4.254672 7.864294 5.283288 7.931241 6.688451 8.907303 9.522455 3.129992 2.584031 2.535691 3.095760 4.451737 4.788354 0.000000 8.624680 8.304155 8.751918 7.875605 2.807686 2.179733 4.248602 1.110300 5.272354 2.179780 6.667247 2.808782 4.250971 7.830951 5.278781 8.160370 6.682607 8.376334 8.791934 2.575551 3.133805 3.095551 2.535676 4.786491 4.440016 1.775786 0.000000 3.207525 3.167079 5.110932 3.511475 2.804676 4.247087 2.176950 5.276016 1.110256 6.685420 2.189230 7.819909 9.203662 2.883721 10.383182 2.781538 11.744613 4.620062 5.618623 3.128162 2.575877 4.441822 4.780718 2.532190 3.092555 5.159895 5.451701 0.000000 4.288010 3.690795 4.087681 2.753387 2.803810 4.246299 2.178412 5.271166 1.108665 6.680382 2.178246 7.811787 9.194931 2.815927 10.372389 3.398934 11.733120 3.507053 4.277896 2.572276 3.127600 4.784909 4.439108 3.095153 2.532997 5.451474 5.147809 1.778197 0.000000 9.573917 9.950456 10.335435 9.702992 4.256069 2.814010 5.288647 2.180675 6.693892 1.110259 7.816855 2.180404 2.813947 9.237910 4.256310 9.535108 5.281340 10.243494 10.986755 4.786933 4.449177 2.587497 3.136392 5.175335 5.468268 2.535521 3.095840 6.814046 7.038235 0.000000 9.977986 10.122170 9.858681 9.446463 4.252077 2.811005 5.280963 2.180029 6.685689 1.110277 7.803248 2.180171 2.811194 9.206940 4.253930 9.724228 5.276871 9.782793 10.357825 4.442614 4.787890 3.135391 2.581846 5.463005 5.162894 3.095559 2.535986 7.035483 6.803580 1.775731 0.000000 3.944780 4.423711 2.688195 2.750832 4.239607 5.261436 2.794319 6.670217 2.188326 7.803338 1.105479 9.184229 10.365634 2.152061 11.728451 3.469078 12.929513 2.975800 4.334584 4.435556 4.779811 5.442940 5.136806 3.112886 2.555814 7.028173 6.791724 3.107499 2.553008 7.930422 7.718617 0.000000 2.663336 3.923082 4.051838 3.453118 4.273456 5.312256 2.835920 6.716849 2.187522 7.860013 1.106271 9.237937 10.426727 2.173593 11.786933 2.790185 12.993870 4.189289 5.620305 4.801311 4.460518 5.202344 5.491273 2.614612 3.163421 6.840132 7.060292 2.530115 3.098365 7.789774 7.980833 1.783788 0.000000 10.704895 10.641022 11.669588 10.685066 5.283013 4.254984 6.693040 2.811709 7.823653 2.180345 9.195974 1.110400 2.179987 10.423240 2.810505 10.513729 4.250608 11.327616 11.839488 5.456225 5.167805 4.449581 4.788213 6.823453 7.043361 2.583778 3.133327 7.743654 7.936245 2.535130 3.095793 9.448939 9.329440 0.000000 11.064619 10.797945 11.246685 10.449190 5.276698 4.250827 6.684328 2.808381 7.813462 2.179983 9.181579 1.110358 2.179917 10.392612 2.810049 10.682095 4.248818 10.909524 11.254809 5.153158 5.458731 4.787543 4.443194 7.041963 6.806729 3.131963 2.577617 7.935803 7.725391 3.095680 2.536444 9.269331 9.487026 1.775819 0.000000 2.633072 3.198082 2.579548 2.102083 6.065741 7.307462 4.725886 8.631847 3.525529 9.890262 2.162956 11.205952 12.473536 1.107737 13.783647 2.153212 15.050430 2.656411 4.113017 6.234732 6.264639 7.414219 7.383425 4.881647 4.844819 8.775193 8.746718 3.858820 3.816070 9.973124 9.945261 2.430049 2.436134 11.318371 11.290874 0.000000 12.108758 12.391577 12.789711 12.172847 6.696861 5.289843 7.835864 4.257583 9.213565 2.814781 10.383112 2.181544 1.110324 11.785821 2.179949 12.055582 2.804441 12.674567 13.301450 7.042566 6.823303 5.175972 5.466530 7.763774 7.956712 4.451278 4.788935 9.302051 9.462322 2.588487 3.135793 10.465626 10.378174 2.536885 3.096562 12.543690 0.000000 12.427092 12.525762 12.404237 11.965498 6.691066 5.285701 7.827604 4.254623 9.204083 2.813781 10.369535 2.181042 1.110344 11.757904 2.179889 12.201859 2.802572 12.301512 12.783005 6.809653 7.045412 5.468469 5.166214 7.955701 7.747214 4.789612 4.444509 9.461785 9.285355 3.138898 2.584384 10.302936 10.519244 3.096280 2.536324 12.518049 1.775778 0.000000 13.556065 13.322916 13.771344 13.023382 7.816355 6.685112 9.198290 5.276058 10.372549 4.249725 11.723696 2.806433 2.178117 12.960376 1.109339 13.225161 2.182300 13.458457 13.757898 7.729994 7.941456 7.041082 6.808576 9.464772 9.286954 5.455366 5.154467 10.465211 10.302199 4.785856 4.443236 11.790153 11.977852 3.128797 2.576855 13.847448 3.093478 2.534282 0.000000 13.267623 13.199961 14.121477 13.216677 7.823803 6.690402 9.207492 5.280895 10.383467 4.252023 11.737956 2.809109 2.178307 12.988192 1.109374 13.093166 2.181914 13.802514 14.243196 7.938517 7.748020 6.818237 7.040618 9.306070 9.464190 5.164001 5.456796 10.323850 10.464555 4.445663 4.785799 11.934519 11.856321 2.580227 3.132217 13.872940 2.532798 3.093590 1.774511 0.000000 3.852575 2.286973 3.241728 1.023880 5.626783 7.104338 4.863350 8.068615 3.390965 9.517752 3.196538 10.575719 12.000467 2.137094 13.111014 2.472308 14.512182 2.109344 2.632872 5.321765 5.721333 7.579235 7.279537 5.529193 5.114796 8.136146 7.854731 3.551330 2.865209 9.880662 9.648205 3.594896 4.101341 10.629100 10.409568 2.910424 12.294665 12.104544 12.972038 13.152409 0.000000 14.689448 14.907706 15.315576 14.709758 9.244854 7.866119 10.431139 6.725838 11.789992 5.319340 12.986077 4.284254 2.842844 14.375469 2.198014 14.626325 1.106534 15.184122 15.726725 9.494767 9.337726 7.793024 7.985668 10.380800 10.521675 6.850162 7.071526 11.859402 11.981270 5.205550 5.496152 13.050000 12.995138 4.474700 4.813503 15.148260 2.617074 3.162416 3.108554 2.548920 14.792984 0.000000 14.954922 15.019733 14.994515 14.537996 9.241271 7.864663 10.426081 6.724572 11.783185 5.320465 12.976250 4.284552 2.845321 14.353135 2.198213 14.748027 1.106522 14.872992 15.288457 9.322532 9.502288 7.993221 7.783962 10.527482 10.364890 7.075871 6.841667 11.986059 11.841509 5.503977 5.202173 12.920610 13.110080 4.815332 4.471332 15.127907 3.168989 2.617816 2.547797 3.108374 14.634330 1.785521 0.000000 15.554929 15.524760 15.995260 15.309814 9.941888 8.673958 11.250348 7.361483 12.519992 6.100730 13.811584 4.781213 3.540855 15.124871 2.204980 15.362150 1.105701 15.762857 16.150574 10.010572 10.022091 8.797483 8.790508 11.350747 11.339658 7.465931 7.460568 12.581071 12.568921 6.270298 6.267033 13.878153 13.940313 4.938422 4.937668 15.965757 3.820281 3.820104 2.531841 2.529602 15.305211 1.787383 1.787282 0.000000 0.995468 2.404123 6.005488 4.371298 6.351398 7.644162 5.470754 8.691884 4.305219 10.017854 3.868592 11.141811 12.477037 3.281341 13.641903 1.964299 14.973085 5.615648 6.768539 6.767788 5.922206 7.522785 8.201596 5.296209 6.227966 8.385949 8.997349 3.642265 4.902835 9.928988 10.448284 4.883139 3.551203 10.906388 11.377915 3.558500 12.410595 12.826132 13.829730 13.448221 4.374867 14.954921 15.303662 15.800742 0.000000 6.817209 5.676618 2.786412 3.176770 6.776233 7.913742 6.069477 8.847098 5.174371 10.081364 4.928154 11.130228 12.405528 4.479706 13.519370 5.581800 14.808690 2.156232 1.103898 6.166403 7.350071 8.612402 7.623981 6.950318 5.684458 9.294647 8.384463 5.910604 4.351815 10.641741 9.854608 4.476665 5.974258 11.490872 10.762666 4.798685 12.868693 12.222067 13.213809 13.816187 3.398220 15.234949 14.690052 15.611470 7.544556 0.000000 6.641432 5.492628 2.753218 3.206762 7.996317 9.243792 7.118722 10.260562 5.985644 11.551941 5.405404 12.644372 13.953811 4.488100 15.091880 5.441501 16.403913 2.153800 1.103417 7.507411 8.441367 9.833166 9.040387 7.862909 6.851125 10.612170 9.879401 6.573198 5.322202 12.032119 11.388805 5.077857 6.332505 12.933069 12.333407 4.523957 14.357747 13.819237 14.827515 15.332888 3.411784 16.785643 16.325081 17.217231 7.317851 1.776196 0.000000 6.070944 4.478581 3.370450 2.577325 6.919600 8.269091 6.292033 9.124016 5.072809 10.507135 4.911579 11.483689 12.871871 4.044521 13.920543 4.718837 15.300851 2.210593 1.103551 6.327380 7.235454 8.936854 8.216555 7.142213 6.220554 9.366546 8.679067 5.501676 4.236813 11.043548 10.464915 4.850258 5.938172 11.679087 11.129729 4.505073 13.317353 12.837484 13.625084 14.080694 2.295477 15.712885 15.305736 16.059025 6.625909 1.795621 1.796830 0.000000 C15H29NO3 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 0 242.16539999999986 AuxInfo=1/0/N:17,19,15,13,12,10,8,6,5,7,9,11,18,14,16,4,3,1,2/CRV:13.3,15.3,17.1,19.1/rA:48OO1O1NCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s12;s4s11;s13;s1s2s14;s15;s3s4;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s13;s13;s15;s15;s4;s17;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7183607 0.0697482 0.0665059 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= 14878 NPrTT= 73639 LenC2= 10794 LenP2D= 33100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.17D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 231 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -867.740428501188 -867.886463999297 -0.146035498110 -867.906249904431 -0.019785905134 -865.361648509613 2.544601394819 -868.063689857726 -2.702041348113 -868.150920815319 -0.087230957593 -868.247482749567 -0.096561934249 -868.302692714560 -0.055209964993 -868.318140939183 -0.015448224623 -868.318703679856 -0.000562740673 -868.318728667862 -0.000024988005 -868.319154396712 -0.000425728850 -868.319153695282 0.000000701430 -868.319154777048 -0.000001081766 -868.319154822516 -0.000000045468 -868.319154855998 -0.000000033483 -868.319154857919 -0.000000001920 -868.319154858114 -0.000000000196 -868.319154858180 -0.000000000066 -868.319154858201 -0.000000000021 -868.319154858 20 8.638533745921e+02 -4.733547218715e+03 1.646264207644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604680. IVT= 206554 IEndB= 206554 NGot= 939524096 MDV= 462638417 LenX= 462638417 LenY= 462576472 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= 30876 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484412179. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.94D+02 5.07D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.27D+02 4.19D+00. 144 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.26D-01 2.81D-02. 142 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.05D-05 9.18D-04. 60 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.27D-09 6.91D-06. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.53D-13 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 637 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.911 -3.684 171.566 -1.845 0.027 161.003 242.089 -8.451 285.234 -0.596 -7.540 311.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3085.600S Sun Jan 7 07:01:50 2018 -18.83009 -18.78728 -18.72849 -14.02894 -10.05594 -10.00185 -9.96562 -9.90241 -9.90209 -9.89344 -9.88916 -9.88660 -9.88503 -9.88478 -9.88391 -9.88316 -9.88274 -9.88236 -9.87685 -1.03778 -0.95789 -0.94313 -0.84981 -0.73836 -0.72649 -0.71301 -0.69345 -0.67052 -0.65785 -0.63251 -0.60012 -0.57607 -0.56136 -0.53914 -0.51740 -0.51400 -0.50729 -0.50483 -0.47507 -0.44607 -0.43320 -0.42909 -0.42033 -0.41357 -0.40815 -0.40226 -0.39498 -0.37999 -0.37679 -0.37398 -0.36427 -0.36182 -0.35570 -0.34874 -0.34514 -0.33751 -0.33538 -0.32439 -0.32272 -0.30939 -0.30606 -0.30147 -0.29472 -0.29035 -0.28593 -0.28501 -0.27972 -0.27592 -0.27401 -0.27080 -0.26873 -0.25390 -0.25141 -0.21946 -0.20008 -0.06924 -0.02107 0.02035 0.06019 0.08289 0.08618 0.09064 0.09409 0.09876 0.10489 0.10744 0.11289 0.11948 0.12629 0.13088 0.13673 0.14245 0.14354 0.14680 0.15433 0.15457 0.15580 0.16083 0.16656 0.16848 0.17135 0.17185 0.17455 0.18115 0.18412 0.18994 0.19340 0.19520 0.19719 0.20041 0.20235 0.20572 0.21279 0.22059 0.22463 0.23194 0.23653 0.24008 0.24252 0.24939 0.25060 0.25309 0.26329 0.27003 0.27331 0.27855 0.28136 0.29054 0.29865 0.30335 0.30792 0.31044 0.31397 0.31651 0.32920 0.33671 0.34325 0.35220 0.35381 0.36407 0.37010 0.37822 0.38276 0.38732 0.38948 0.40261 0.40639 0.42437 0.42875 0.43279 0.44667 0.45433 0.46413 0.46744 0.48187 0.49265 0.49882 0.50114 0.50443 0.51122 0.51506 0.52785 0.54292 0.55462 0.55676 0.57256 0.58886 0.59815 0.61348 0.62774 0.65011 0.66889 0.67623 0.70343 0.73443 0.76475 0.77661 0.81325 0.82266 0.83674 0.83972 0.84844 0.85499 0.86893 0.89454 0.91311 0.92182 0.95257 0.95397 0.95813 0.96894 0.97289 0.98638 0.99489 1.00676 1.01525 1.02225 1.03320 1.03587 1.05960 1.06670 1.08144 1.08623 1.09164 1.10560 1.11844 1.12130 1.13453 1.14909 1.15767 1.17198 1.17371 1.17857 1.18474 1.18821 1.19396 1.21512 1.22997 1.27020 1.27495 1.33075 1.34184 1.41354 1.46041 1.48836 1.56338 1.61903 1.67877 1.69692 22.38376 22.40906 22.49235 22.54040 22.57330 22.59265 22.60816 22.60963 22.62978 22.64955 22.66565 22.67858 22.68931 22.69380 22.69573 31.48260 41.44863 41.51455 41.55522 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.401829 -0.243459 -0.277449 -0.408215 -0.387573 -0.386743 -0.375938 -0.384280 -0.380460 -0.382629 -0.405060 -0.372329 -0.353756 -0.140022 -0.356433 0.119745 -0.696650 0.243861 -0.773936 0.194233 0.193683 0.194345 0.195108 0.193607 0.198970 0.193007 0.193156 0.202215 0.206926 0.192290 0.192449 0.260035 0.229752 0.189194 0.189279 0.301213 0.187783 0.187849 0.194722 0.194555 0.336287 0.209612 0.209828 0.214922 0.387080 0.251312 0.253724 0.216020 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 O O O N C C C C C C C C C C C C C C C -0.014750 -0.243459 -0.277449 -0.071928 0.000344 0.002710 0.016638 0.001882 0.028681 0.002110 0.084727 0.006144 0.021876 0.161192 0.032844 0.119745 -0.062288 0.243861 -0.052880 0.00000 4.51810701e-01 -6.93883917e-01 7.48979979e-01 2.07910921e+02 -3.68421269e+00 1.71565717e+02 -1.84515577e+00 2.70023751e-02 1.61003211e+02 -7.5828 -0.0010 -0.0007 0.0008 6.2847 7.3667 9.6490 25.8101 28.8746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7341 25.2206 28.8092 34.1913 47.4722 57.3021 63.0982 71.0160 72.7711 75.8601 96.6804 101.0946 114.4735 127.0519 134.4730 149.2191 152.3323 162.2039 175.4957 227.8424 231.7093 244.9464 281.5078 318.1219 339.2083 368.9594 386.2568 456.6072 474.7122 487.7121 515.1982 568.5802 580.3905 611.6037 627.2420 639.8917 717.8965 720.1973 726.1005 733.2905 739.4095 764.4910 801.5632 832.2632 863.2497 887.8791 899.4140 922.0009 965.0442 978.0406 985.5930 986.7220 1002.5167 1021.8545 1024.5272 1042.5946 1047.4382 1060.9443 1062.9913 1076.0337 1079.1653 1080.6643 1083.8482 1112.3893 1122.3729 1163.2250 1181.4902 1196.4586 1205.5432 1218.4087 1232.4306 1239.6398 1250.5275 1261.1232 1265.5888 1275.3487 1278.7287 1280.7082 1283.3433 1290.4498 1292.2201 1296.1606 1301.6286 1324.2665 1342.5376 1351.7127 1353.3472 1355.5669 1356.6350 1367.3882 1387.9021 1388.6211 1450.8319 1457.9381 1458.4896 1460.3507 1462.3047 1463.0299 1465.3650 1466.4542 1470.9402 1476.1249 1476.2679 1481.2514 1485.4618 1485.7580 1487.9138 1606.9124 1648.5416 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