Gaussian 09 GINC-KIMIK2107 CBGUSER 000003313 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:12,10,11,13,21,19,20,17,18,9,7,6,16,8,15,14,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,16.3,20.1/rA:46OO1ONCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7s8;s5;s5;s6;s4;s1s2;s3s14;s15;s16;s16;s17;s18;s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-430.inp" -scrdir="/scratch/" chk=000003313.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003313 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 8 14 14 15 41 5 6 13 7 10 11 8 12 22 9 23 24 9 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 16 40 17 18 19 42 20 43 21 44 21 45 46 1.5082 1.3841 1.2665 1.474 0.9942 1.5176 1.4997 1.4818 1.5557 1.551 1.5607 1.5456 1.5437 1.12 1.5402 1.1076 1.1064 1.5305 1.1064 1.1066 1.105 1.1054 1.1044 1.1048 1.1041 1.1053 1.1057 1.1028 1.1058 1.1026 1.1014 1.1178 1.1004 1.5346 1.5325 1.1021 1.4193 1.4159 1.4104 1.0958 1.4144 1.0957 1.4159 1.0957 1.4124 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 5 5 6 4 4 4 7 7 10 4 4 4 8 8 12 5 5 5 9 9 23 1 1 1 6 6 9 7 7 7 8 8 26 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 4 4 4 37 37 38 1 1 2 3 3 3 14 14 16 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 41 6 13 13 7 10 11 10 11 11 8 12 22 12 22 22 9 23 24 23 24 24 6 9 25 9 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 15 15 14 16 40 16 40 40 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 20 46 46 117.3568 107.5765 114.8145 113.8765 112.0762 107.6418 109.4799 113.1525 106.7733 110.6928 108.8992 108.5585 111.7504 111.5186 109.4342 107.4297 108.0439 113.4045 107.9075 108.8923 109.2882 109.7243 107.4398 105.8273 108.9386 107.9767 113.0773 110.0733 110.7059 108.8408 110.8987 110.2349 109.0961 110.0254 107.7314 109.5204 112.8319 110.1006 107.0953 108.3435 108.8131 112.4955 110.8545 110.169 107.8701 107.6711 107.596 109.3281 110.2762 112.3553 108.6176 107.4253 108.7322 109.9549 114.0151 109.7318 107.7841 106.9226 108.1694 124.8834 111.2837 123.8276 108.4838 111.8962 103.9229 113.2104 108.902 109.9801 117.5785 123.255 119.1663 120.5102 119.0445 120.4398 120.3384 120.2427 119.415 120.08 119.8604 120.0595 120.229 119.7614 120.009 119.675 120.1518 120.173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 14 14 14 8 8 41 41 41 6 6 6 13 13 13 5 5 5 13 13 13 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 7 7 7 10 10 10 4 4 4 12 12 12 22 22 22 4 4 4 8 8 8 22 22 22 5 5 5 23 23 23 24 24 24 1 1 1 6 6 6 25 25 25 1 1 1 2 2 2 3 3 14 14 40 40 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 45 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 9 25 2 15 14 16 40 7 10 11 7 10 11 8 12 22 8 12 22 37 38 39 37 38 39 9 23 24 9 23 24 9 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 9 25 1 9 25 1 9 25 34 35 36 34 35 36 34 35 36 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 3 16 40 3 16 40 17 18 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 46 -155.2345 82.8945 -37.3922 1.4413 -179.3751 -58.0171 67.5888 -173.7883 -56.9934 -172.6964 65.6404 171.8979 56.1948 -65.4683 57.727 178.5124 -60.4381 -170.3026 -49.5172 71.5323 -164.7444 74.0909 -47.4078 62.8172 -58.3475 -179.8462 54.9206 -66.2858 177.388 172.3942 51.1878 -65.1385 -69.2155 169.5781 53.2519 163.1815 -77.6315 44.1492 46.9264 166.1134 -72.1059 -72.63 46.5571 168.3377 -61.9314 58.9443 177.9278 58.9903 179.8659 -61.1506 176.0798 -63.0445 55.939 -175.1582 -55.9836 68.4101 62.6359 -178.1894 -53.7958 -54.4313 64.7433 -170.863 -168.7831 -49.4263 72.0481 -48.5088 70.848 -167.6777 68.1707 -172.4724 -50.9981 -54.9759 65.0445 -175.7333 65.4517 -174.5279 -55.3057 -176.9809 -56.9605 62.2617 172.4146 51.2839 -66.6993 55.0516 -66.0792 175.9377 -68.9963 169.8729 51.8898 -133.1419 102.0253 -20.6454 46.0519 -78.7808 158.5485 56.9289 -122.8973 179.8938 0.0676 -58.0359 122.138 179.9533 -0.893 -0.2132 178.9405 -179.8393 0.8892 0.3371 -178.9343 -0.0649 179.9063 -179.2067 0.7645 -0.1842 -179.9109 179.0933 -0.6334 0.2205 -179.9079 -179.7507 0.1209 -0.0967 -179.9682 179.6294 -0.2421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13369 LenP2D= 41781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.01D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00191 0.00232 0.00236 0.00257 0.00440 0.00518 0.00606 0.00643 0.00768 0.01049 0.01335 0.01475 0.01865 0.01899 0.01907 0.01918 0.01935 0.02001 0.02054 0.02079 0.02195 0.02378 0.02867 0.03893 0.04247 0.04506 0.04609 0.04772 0.04942 0.04956 0.05235 0.05268 0.05288 0.05358 0.05523 0.05561 0.05638 0.05646 0.05793 0.06195 0.06463 0.06764 0.06818 0.07061 0.07387 0.07658 0.08061 0.08229 0.08397 0.10047 0.12149 0.13113 0.14339 0.15099 0.15212 0.15988 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16008 0.16013 0.16021 0.16031 0.16063 0.16493 0.16924 0.16962 0.17760 0.19155 0.19631 0.19954 0.21441 0.22055 0.22277 0.23477 0.25050 0.25699 0.25986 0.26797 0.27507 0.27573 0.27694 0.28089 0.28271 0.28625 0.29061 0.30032 0.30759 0.31559 0.31634 0.31788 0.32644 0.32864 0.32981 0.32987 0.32990 0.33047 0.33063 0.33089 0.33106 0.33161 0.33187 0.33214 0.33270 0.33344 0.33375 0.33470 0.33625 0.33752 0.34157 0.34158 0.34160 0.34223 0.34403 0.34547 0.34978 0.39895 0.40010 0.42031 0.43262 0.43520 0.43777 0.48768 0.49337 0.78107 RFO step: Lambda=-4.61982953D-08. 1 2 0.00106757 0.00000078 0.00000046 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 D124 D125 2.85911 2.59239 2.37722 2.74654 1.88677 2.86847 2.83243 2.80019 2.94061 2.93051 2.94875 2.92000 2.91646 2.11721 2.91081 2.09280 2.09042 2.89017 2.09049 2.09082 2.08712 2.08888 2.08712 2.08779 2.08717 2.08875 2.08917 2.08427 2.08953 2.08347 2.08130 2.11245 2.07949 2.91667 2.91057 2.08953 2.67867 2.67177 2.66884 2.07109 2.67175 2.06743 2.67422 2.07115 2.67114 2.07106 2.07093 2.04825 1.87034 2.00052 1.99019 1.96089 1.87803 1.91162 1.97304 1.86361 1.93419 1.90015 1.88901 1.95355 1.94704 1.91260 1.87542 1.88458 1.98032 1.88320 1.90098 1.90860 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0.00005 -0.00016 -0.00005 -0.00002 0.00008 -0.00016 -0.00006 0.00010 -0.00001 -0.00001 -0.00012 0.00000 -0.00010 -0.00006 -0.00010 -0.00004 -0.00002 -0.00007 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00004 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00006 -0.00003 0.00005 -0.00014 -0.00003 0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00014 -0.00001 0.00012 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00007 -0.00004 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-0.00043 -0.00041 -0.00033 -0.00170 -0.00194 -0.00169 -0.00193 -0.00172 -0.00197 -0.00011 -0.00007 0.00013 0.00017 0.00009 0.00014 -0.00015 -0.00010 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00006 -0.00003 0.00001 -0.00015 -0.00003 -0.00016 -0.00004 0.00013 0.00001 0.00009 -0.00003 2.85911 2.59229 2.37716 2.74643 1.88673 2.86845 2.83236 2.80016 2.94061 2.93052 2.94875 2.92003 2.91646 2.11721 2.91084 2.09281 2.09041 2.89018 2.09049 2.09081 2.08712 2.08888 2.08711 2.08779 2.08717 2.08875 2.08917 2.08426 2.08953 2.08348 2.08131 2.11245 2.07948 2.91674 2.91053 2.08954 2.67869 2.67176 2.66886 2.07109 2.67174 2.06746 2.67422 2.07115 2.67114 2.07106 2.07093 2.04835 1.87040 2.00049 1.99024 1.96075 1.87800 1.91166 1.97300 1.86362 1.93418 1.90016 1.88903 1.95341 1.94703 1.91272 1.87541 1.88461 1.98032 1.88321 1.90098 1.90859 1.91264 1.87506 1.84621 1.89830 1.88054 1.97581 1.92205 1.93625 1.89873 1.93609 1.92660 1.90503 1.92154 1.87581 1.91151 1.96940 1.92218 1.86946 1.89000 1.89906 1.96498 1.93373 1.92315 1.88261 1.87829 1.87798 1.90801 1.92629 1.95979 1.89561 1.87492 1.89754 1.91880 1.99184 1.91419 1.88157 1.86583 1.88710 2.18650 1.96585 2.13082 1.88878 1.96173 1.88458 1.93002 1.88886 1.90795 2.10266 2.09357 2.08686 2.09777 2.09057 2.09482 2.09706 2.07296 2.11280 2.09784 2.09054 2.09479 2.09948 2.08889 2.09477 2.08728 2.09746 2.09842 -2.74218 1.41343 -0.68678 0.07265 -3.07373 -0.27915 1.85729 -2.32001 -1.00300 -3.02257 1.13846 2.98565 0.96608 -1.15607 1.01934 3.12895 -1.04037 -2.95522 -0.84560 1.26825 -2.88719 1.27966 -0.84042 1.08229 -1.03404 3.12907 0.95640 -1.16108 3.09180 3.00741 0.88993 -1.14038 -1.20879 2.95691 0.92660 2.85475 -1.34778 0.77806 0.82605 2.90671 -1.25064 -1.26303 0.81763 2.94347 -1.07312 1.03680 3.11310 1.03676 -3.13651 -1.06021 3.08145 -1.09182 0.98448 -3.06320 -0.98621 1.19258 1.08529 -3.12090 -0.94211 -0.95828 1.11871 -2.98569 -2.95218 -0.86826 1.25195 -0.85636 1.22756 -2.93541 1.18143 -3.01783 -0.89762 -0.95202 1.14366 -3.06221 1.15118 -3.03633 -0.95901 -3.08094 -0.98526 1.09206 3.00729 0.89246 -1.16260 0.96059 -1.15423 3.07388 -1.21049 2.95787 0.90281 -2.85401 1.27348 -0.81591 0.28297 -1.87273 2.32107 2.90951 -0.21748 -1.26072 1.89547 0.81714 -2.30985 -3.13702 0.01177 -0.00997 3.13882 3.14055 0.02754 0.01343 -3.09958 0.00015 3.13705 3.13453 -0.01175 -0.00711 -3.13896 3.10524 -0.02662 0.00623 3.14000 -3.13067 0.00311 -0.00276 -3.13653 3.12906 -0.00471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.006051 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.854560e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 8 14 14 15 41 5 6 13 7 10 11 8 12 22 9 23 24 9 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 16 40 17 18 19 42 20 43 21 44 21 45 46 1.513 1.3718 1.258 1.4534 0.9984 1.5179 1.4989 1.4818 1.5561 1.5508 1.5604 1.5452 1.5433 1.1204 1.5403 1.1075 1.1062 1.5294 1.1062 1.1064 1.1045 1.1054 1.1045 1.1048 1.1045 1.1053 1.1055 1.1029 1.1057 1.1025 1.1014 1.1179 1.1004 1.5434 1.5402 1.1057 1.4175 1.4138 1.4123 1.096 1.4138 1.094 1.4151 1.096 1.4135 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 15 5 5 6 4 4 4 7 7 10 4 4 4 8 8 12 5 5 5 9 9 23 1 1 1 6 6 9 7 7 7 8 8 26 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 4 4 4 37 37 38 1 1 2 3 3 3 14 14 16 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 41 6 13 13 7 10 11 10 11 11 8 12 22 12 22 22 9 23 24 23 24 24 6 9 25 9 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 15 15 14 16 40 16 40 40 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 20 46 46 117.356 107.1628 114.6212 114.0294 112.3508 107.6033 109.5275 113.0467 106.777 110.8208 108.8706 108.2325 111.9304 111.557 109.584 107.4534 107.9784 113.4641 107.8992 108.9183 109.3545 109.5864 107.4332 105.7815 108.7665 107.7466 113.2057 110.1237 110.9377 108.7886 110.9311 110.3861 109.1512 110.095 107.4755 109.5221 112.8381 110.1324 107.1132 108.2882 108.8074 112.5861 110.7948 110.188 107.8652 107.6183 107.6 109.3205 110.3672 112.2897 108.6101 107.4237 108.7222 109.9408 114.1245 109.6736 107.8067 106.9036 108.1218 125.2735 112.6376 122.0883 108.2181 112.4007 107.9743 110.5812 108.2235 109.3219 120.4759 119.9508 119.5679 120.194 119.7801 120.0246 120.1519 118.7734 121.054 120.1982 119.779 120.0222 120.292 119.6834 120.0223 119.5915 120.1746 120.2323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 14 14 14 8 8 41 41 41 6 6 6 13 13 13 5 5 5 13 13 13 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 7 7 7 10 10 10 4 4 4 12 12 12 22 22 22 4 4 4 8 8 8 22 22 22 5 5 5 23 23 23 24 24 24 1 1 1 6 6 6 25 25 25 1 1 1 2 2 2 3 3 14 14 40 40 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 9 25 2 15 14 16 40 7 10 11 7 10 11 8 12 22 8 12 22 37 38 39 37 38 39 9 23 24 9 23 24 9 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 9 25 1 9 25 1 9 25 34 35 36 34 35 36 34 35 36 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 3 16 40 3 16 40 17 18 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 -157.1554 80.9414 -39.391 4.1586 -176.1211 -16.0153 106.3933 -132.9451 -57.4616 -173.1728 65.2382 171.0612 55.35 -66.239 58.3992 179.2672 -59.6138 -169.3215 -48.4534 72.6656 -165.3951 73.3452 -48.1245 62.0328 -59.2268 179.3035 54.7949 -66.5278 177.1445 172.3063 50.9836 -65.3441 -69.2654 169.4119 53.0842 163.5772 -77.2081 44.5923 47.3412 166.5559 -71.6437 -72.3538 46.8609 168.6614 -61.4821 59.4076 178.3707 59.4088 -179.7016 -60.7385 176.5597 -62.5507 56.4124 -175.5137 -56.5073 68.3251 62.1721 -178.8215 -53.9891 -54.9106 64.0958 -171.0718 -169.1038 -49.7053 71.7758 -49.0225 70.3759 -168.1429 67.7299 -172.8716 -51.3905 -54.5489 65.5262 -175.4523 65.9546 -173.9704 -54.9489 -176.5274 -56.4523 62.5691 172.3138 51.1418 -66.604 55.0433 -66.1286 176.1255 -69.3473 169.4807 51.7349 -163.4927 72.9938 -46.7238 16.2378 -107.2757 133.0068 166.7999 -12.3497 -72.1371 108.7133 46.9175 -132.2321 -179.7313 0.6787 -0.5785 179.8315 179.9353 1.5701 0.778 -177.5873 0.0073 179.738 179.5962 -0.673 -0.4085 -179.8528 177.9188 -1.5255 0.3652 179.9106 -179.3649 0.1805 -0.1654 -179.7105 179.277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:12,10,11,13,21,19,20,17,18,9,7,6,16,8,15,14,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,16.3,20.1/rA:46OO1ONCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7s8;s5;s5;s6;s4;s1s2;s3s14;s15;s16;s16;s17;s18;s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350525 0.000000 3.514934 2.889172 0.000000 3.763357 5.183635 7.065651 0.000000 4.310228 5.563090 7.739844 1.517568 0.000000 2.436162 4.237015 5.736385 1.499657 2.542093 0.000000 3.823492 4.539090 7.021202 2.480748 1.555673 2.950977 0.000000 1.508158 2.817711 4.784012 2.472496 2.966105 1.545588 2.497394 0.000000 2.472875 3.325610 5.623773 2.939895 2.587629 2.566232 1.540194 1.530461 0.000000 5.752267 6.735137 9.085158 2.505651 1.550960 3.877742 2.493629 4.317220 3.899045 0.000000 4.740106 6.358312 8.245941 2.569324 1.560737 3.149874 2.563576 3.736431 3.171400 2.531696 0.000000 2.895943 4.541288 5.473668 2.519495 3.903656 1.543735 4.356388 2.521845 3.907693 5.015447 4.558964 0.000000 4.907366 6.497636 8.099817 1.481784 2.513782 2.472854 3.835775 3.807046 4.377480 2.951308 3.120733 2.880036 0.000000 1.384091 1.266544 2.441682 4.902900 5.379673 3.691202 4.588872 2.471583 3.184479 6.730328 5.934146 3.951573 6.119133 0.000000 2.410910 2.474457 1.474016 6.158039 6.675567 4.794973 5.973850 3.822039 4.491029 8.103276 7.009614 4.844217 7.248002 1.534550 0.000000 3.373231 3.255823 2.491241 7.065007 7.303714 5.770668 6.448682 4.694582 4.915151 8.749217 7.443492 6.100528 8.236987 2.560709 1.532542 0.000000 4.608326 4.573725 3.013209 8.317527 8.597523 6.957615 7.813177 6.012193 6.274300 10.075476 8.618248 7.157885 9.404838 3.863834 2.525322 1.419332 0.000000 3.635185 3.315915 3.633710 6.982560 6.930741 5.875550 5.889945 4.644794 4.418865 8.307903 7.030324 6.526316 8.274224 2.922551 2.594896 1.415945 2.445045 0.000000 5.725895 5.614731 4.343029 9.328209 9.431487 8.031083 8.569804 7.043240 7.057737 10.894272 9.325452 8.386985 10.456146 5.017543 3.836215 2.456913 1.410415 2.825530 0.000000 4.977824 4.650342 4.796975 8.161630 7.942446 7.115578 6.862801 5.920586 5.475341 9.284792 7.881223 7.856802 9.453461 4.336595 3.884160 2.455307 2.822138 1.414386 2.445424 0.000000 5.881943 5.650152 5.087763 9.261445 9.141189 8.102762 8.154073 7.007190 6.718643 10.538400 8.994200 8.697801 10.480463 5.211261 4.371969 2.840687 2.448691 2.450911 1.415948 1.412425 0.000000 2.588155 4.744639 5.937267 2.176137 2.838302 1.120008 3.365617 2.163399 2.827649 4.286098 2.843936 2.169938 2.855304 3.967185 4.824742 5.632894 6.713331 5.738549 7.706753 6.875057 7.780027 0.000000 4.186097 4.438608 7.104535 2.743660 2.169416 3.351780 1.107552 2.773816 2.173894 2.616769 3.501500 4.518567 4.070972 4.751181 6.240918 6.830883 8.234924 6.310143 9.051550 7.345368 8.662039 4.041523 0.000000 4.635291 5.217036 7.744910 3.441931 2.181469 3.955613 1.106386 3.463128 2.178647 2.751453 2.734394 5.415901 4.670700 5.311723 6.630101 6.884784 8.226005 6.124733 8.826741 6.910838 8.244139 4.188449 1.784731 0.000000 2.128036 2.502454 4.737646 2.790407 3.421299 2.187853 2.822432 1.106367 2.182597 4.506190 4.507669 2.713033 4.093233 2.596432 4.071131 5.079546 6.421230 5.071512 7.508508 6.394811 7.500546 3.086360 2.644944 3.831423 0.000000 2.633680 3.918064 5.824147 3.380894 2.894627 2.855031 2.193819 2.162205 1.106637 4.314233 2.891088 4.256952 4.665130 3.485186 4.514938 4.722422 5.979723 4.175803 6.651743 5.091619 6.272322 2.663043 3.099510 2.511548 3.083919 0.000000 2.773654 2.810668 5.342160 3.923695 3.538177 3.516856 2.184147 2.172915 1.104999 4.669463 4.167422 4.691361 5.392944 2.984187 4.294014 4.539271 5.935241 3.854643 6.633963 4.863022 6.183867 3.835616 2.483930 2.534772 2.472407 1.786199 0.000000 6.271562 7.067829 9.564441 3.445820 2.184773 4.680680 2.607280 4.863937 4.114637 1.105437 2.869166 5.940167 4.029453 7.151754 8.534775 9.022408 10.362281 8.415020 11.069132 9.272099 10.575369 5.013542 2.747234 2.408470 5.065092 4.477279 4.721540 0.000000 6.453631 7.655820 9.853894 2.938910 2.225869 4.352967 3.477870 5.082804 4.778177 1.104407 2.706433 5.370600 2.834852 7.541172 8.848695 9.524513 10.805289 9.142265 11.634150 10.109161 11.318155 4.620248 3.699915 3.693256 5.349382 5.046256 5.639438 1.777490 0.000000 5.896152 6.616671 9.035315 2.632625 2.191730 4.043769 2.829785 4.399492 4.202337 1.104759 3.491728 4.955209 3.063643 6.758699 8.201530 8.968617 10.327719 8.590550 11.222734 9.649450 10.918468 4.697110 2.506081 3.270210 4.315845 4.843152 4.861230 1.791972 1.796422 0.000000 4.082814 5.896144 7.530779 2.881635 2.230174 2.897793 2.836278 3.384794 2.866683 3.515457 1.104130 4.312425 3.561031 5.305188 6.221833 6.575109 7.679453 6.213019 8.361769 7.038546 8.075444 2.280296 3.877817 3.072984 4.340234 2.269892 3.864258 3.848532 3.771116 4.375811 0.000000 5.425044 7.206626 8.925974 2.834435 2.210420 3.533458 3.530020 4.465432 4.158108 2.807277 1.105338 4.720863 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3.199656 3.904257 3.274794 2.388722 3.985178 4.162510 3.675703 2.763180 1.793223 0.000000 5.827874 7.226824 9.319476 2.122392 2.679671 3.425673 4.071042 4.580144 4.942098 2.480149 3.371084 3.902523 1.100417 6.978481 8.232336 8.756292 8.291425 9.962689 9.123383 10.662390 10.283443 3.846997 4.179655 4.768998 4.751527 5.301089 5.908419 3.558414 2.106576 2.506569 4.083297 2.976571 4.157326 4.989064 3.884656 3.749458 1.768823 1.796038 0.000000 2.593467 3.210410 2.080116 6.190397 6.874476 4.742244 6.387785 4.070304 4.949214 8.329550 7.138667 4.541858 7.121367 2.161536 1.105731 2.172988 2.780352 3.336168 4.138052 4.531176 4.856374 4.696654 6.701074 7.119720 4.373766 4.908958 4.948635 8.866126 8.978611 8.439008 6.318213 7.731706 7.874495 3.546845 5.064487 5.231911 7.035214 7.228765 8.132441 0.000000 3.664985 2.101473 0.998433 7.081756 7.537702 5.935092 6.552590 4.673367 5.201509 8.789922 8.159895 5.964501 8.300782 2.312187 1.991400 3.026003 4.336725 3.243432 5.452821 4.631896 5.577542 6.256371 6.531862 7.155587 4.485909 5.528015 4.640215 9.127840 9.674289 8.700425 7.533882 8.981492 8.705097 5.202686 6.069886 6.935923 8.252091 8.714428 9.131122 2.783596 0.000000 2.657964 4.350426 4.167893 5.587416 5.869662 4.236513 5.572449 3.869250 4.181630 7.419720 5.572890 4.683730 6.475314 3.154675 2.768697 2.180287 1.095975 3.439407 2.178238 3.919510 3.443793 3.616491 6.289788 6.064104 4.739589 3.560397 4.468906 7.834801 7.935029 7.869642 4.546478 6.139545 6.171706 4.040474 5.580353 5.154450 6.747685 6.267769 7.454156 2.657613 4.698028 0.000000 4.749961 3.972554 2.401892 8.364128 8.487324 7.158288 7.448555 5.937868 5.966491 9.861570 8.676626 7.522247 9.622286 3.709571 2.735493 2.164478 3.430937 1.094039 3.918996 2.188983 3.449174 7.089479 7.745162 7.755991 6.183660 5.829762 5.356419 10.024206 10.710899 10.043393 7.851964 9.553535 9.022817 6.741972 7.941384 8.378669 9.798749 9.801465 10.478894 3.594821 2.705158 4.333195 0.000000 4.889324 6.262361 5.910419 7.293700 7.139848 6.189762 6.795731 5.826711 5.557068 8.612639 6.404680 6.934258 8.157366 5.250093 4.742530 3.444314 2.175620 3.921455 1.096004 3.439129 2.180797 5.368512 7.695360 6.910657 6.790588 4.611573 5.729542 8.787657 9.062150 9.283444 5.323814 6.974589 6.656153 6.442209 7.879601 7.294411 8.652546 7.771455 9.019064 4.868611 6.439849 2.505051 5.014838 0.000000 6.278804 6.000147 4.840670 9.583926 9.399135 8.462185 8.386175 7.359993 6.985342 10.773689 9.221937 9.102870 10.825094 5.601634 4.733278 3.441025 3.919463 2.175934 3.439339 1.095957 2.179290 8.125773 8.907203 8.412123 7.861718 6.511043 6.426485 10.766540 11.558710 11.172396 8.317469 10.102760 9.344847 8.415198 9.701867 9.850726 11.198702 10.826049 11.640423 5.454985 5.171651 5.015437 2.521082 4.347164 0.000000 6.335666 6.913748 6.170476 9.138906 8.824427 8.073627 8.108722 7.319311 6.819136 10.227574 8.243036 8.868163 10.207544 6.191838 5.473068 3.932882 3.444291 3.445671 2.182337 2.181486 1.095889 7.438549 8.890547 8.040054 8.112629 6.007041 6.591362 10.215885 10.833240 10.842420 7.249270 8.987561 8.295433 8.298674 9.679026 9.410481 10.717730 9.969125 11.014057 5.931187 6.625642 4.349282 4.357859 2.514344 2.513646 0.000000 0.5477037 0.1567776 0.1417511 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= 250 251 251 251 251 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13630 LenP2D= 42718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.08D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 252 252 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -941.527421617140 -941.678783372713 -0.151361755573 -941.757058351502 -0.078274978789 -940.995231422322 0.761826929180 -941.918963117523 -0.923731695200 -941.958399486308 -0.039436368785 -941.984933823155 -0.026534336847 -941.985911937204 -0.000978114050 -941.985956738572 -0.000044801368 -941.985984235494 -0.000027496922 -941.986161556429 -0.000177320935 -941.986162051219 -0.000000494790 -941.986161875347 0.000000175872 -941.986162322891 -0.000000447544 -941.986162377131 -0.000000054240 -941.986162378574 -0.000000001443 -941.986162378788 -0.000000000214 -941.986162378796 -0.000000000008 -941.986162378810 -0.000000000014 -941.986162379 19 9.371956566859e+02 -5.639836261075e+03 2.038275074548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754157. IVT= 225082 IEndB= 225082 NGot= 2818572288 MDV= 2242707792 LenX= 2242707792 LenY= 2242639751 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.91715985e-01 1.13203707e+00 -3.07336874e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001691176 -0.001486504 -0.001618473 -0.000756585 0.009807511 0.010406073 -0.000528458 0.000250643 -0.000293157 -0.000049219 0.000032856 -0.000004336 0.000021744 0.000001937 -0.000012005 0.000042440 0.000018376 0.000048921 0.000011613 -0.000028971 0.000029300 0.000193585 -0.000130053 -0.000200057 -0.000059610 0.000008470 -0.000000508 0.000002986 -0.000006539 0.000009387 -0.000000987 -0.000003126 -0.000008336 0.000009642 0.000007657 0.000019698 0.000001517 -0.000016883 0.000021371 0.001981977 -0.007550507 -0.008079906 0.000279055 -0.000734209 -0.000669488 0.000104103 0.000429387 0.000079793 0.000072330 0.000077724 0.000065724 -0.000058618 -0.000134259 -0.000062332 0.000003592 -0.000006193 -0.000021292 0.000006856 -0.000025422 0.000003413 -0.000012845 0.000003327 0.000001876 -0.000011460 0.000027648 -0.000011530 -0.000004634 0.000001093 0.000003161 -0.000009182 -0.000009978 0.000010984 -0.000061432 0.000022471 -0.000007492 0.000005130 0.000013707 -0.000009712 -0.000001781 -0.000020919 0.000036676 0.000003254 -0.000004769 0.000008054 0.000000814 -0.000007071 0.000005076 0.000000553 -0.000004348 0.000001875 0.000000577 0.000002510 -0.000002885 -0.000000063 0.000001608 -0.000005943 -0.000002534 -0.000008154 -0.000001411 -0.000005180 0.000005719 0.000034098 -0.000029985 0.000013382 0.000006840 0.000002509 0.000001976 -0.000004616 0.000001005 0.000004272 0.000006259 -0.000003998 0.000000984 -0.000000246 -0.000010859 0.000003586 0.000003218 0.000146825 -0.000377929 0.000172059 0.000403085 -0.000152137 0.000039266 -0.000015372 0.000006186 0.000001132 0.000012944 -0.000008332 0.000027599 0.000003931 -0.000002247 -0.000009342 0.000002646 -0.000018842 -0.000007115 -0.000000737 -0.000005643 -0.000011666 0.010406073 0.001572406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.989426255981 -941.989435602437 -0.000009346456 -941.989435372325 0.000000230112 -941.989435675773 -0.000000303448 -941.989435686705 -0.000000010932 -941.989435691059 -0.000000004354 -941.989435691500 -0.000000000442 -941.989435691502 -0.000000000002 -941.989435692 8 9.372309698806e+02 -5.683575171798e+03 2.060020308649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754157. IVT= 225082 IEndB= 225082 NGot= 2818572288 MDV= 2242707792 LenX= 2242707792 LenY= 2242639751 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820351 -18.777737 -18.760286 -13.993030 -10.041256 -9.973875 -9.964296 -9.942761 -9.937298 -9.918236 -9.910385 -9.906960 -9.905708 -9.905491 -9.905204 -9.901619 -9.900953 -9.898098 -9.886963 -9.886345 -9.885838 -1.025088 -0.953455 -0.928914 -0.843701 -0.777367 -0.738987 -0.731123 -0.702036 -0.672962 -0.664085 -0.648587 -0.624692 -0.615421 -0.612391 -0.559588 -0.545382 -0.539450 -0.529259 -0.510410 -0.495473 -0.472399 -0.467904 -0.443709 -0.434142 -0.427579 -0.422913 -0.413904 -0.407073 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85927 0.94664 0.91466 1.01315 1.19390 1.21533 0.20732 0.36968 0.42365 1.13253 0.85916 0.97416 0.86396 1.27551 1.05965 1.04022 0.43197 0.30786 0.31167 1.13233 0.85947 0.94404 0.91697 1.18111 1.05260 1.21011 0.44553 0.30793 0.40592 1.15942 0.83085 0.82372 0.80524 0.90258 1.17854 0.91631 0.07927 0.37017 0.09029 1.17447 0.81399 0.73449 0.47267 0.88213 0.83583 0.80029 -0.04767 -0.01251 -0.04429 1.17437 0.81402 0.72983 0.57972 0.79926 0.91535 0.87058 0.01317 0.14328 0.03366 1.17429 0.81412 0.72230 0.64942 0.85600 0.91935 0.88496 0.07333 0.19755 0.14537 1.17451 0.81388 0.75008 0.56367 0.66223 0.96636 0.89650 -0.02222 0.13181 0.02565 1.17424 0.81414 0.72115 0.65291 0.88944 0.91203 0.88126 0.11615 0.17965 0.15798 1.17425 0.81423 0.72383 0.72310 0.86956 0.92699 0.91213 0.14543 0.25604 0.23746 1.17424 0.81430 0.72210 0.70479 0.92006 0.87088 0.91884 0.24301 0.15528 0.23637 1.17422 0.81427 0.72221 0.72005 0.93535 0.89903 0.88377 0.25696 0.20212 0.17029 1.17425 0.81430 0.73030 0.72093 0.88775 0.93080 0.86732 0.17141 0.23036 0.15790 1.17463 0.81391 0.80722 0.25643 0.88881 0.77294 0.77712 0.04816 0.12532 0.11528 1.17437 0.81395 0.73602 0.66309 0.82008 0.80121 0.95308 0.07249 0.03981 0.23234 1.17441 0.81396 0.75597 0.40540 0.84813 0.89152 0.84055 0.03573 -0.16484 0.01051 1.17438 0.81407 0.75163 0.54906 0.85492 0.90980 0.85042 0.21150 0.01057 0.23857 1.17439 0.81405 0.75280 0.55464 0.83550 0.95045 0.82426 0.14469 0.16551 0.16331 1.17442 0.81416 0.75537 0.51935 0.83633 0.93221 0.83467 0.11253 0.12698 0.12253 1.17442 0.81415 0.75585 0.52121 0.84794 0.91163 0.84272 0.20029 -0.04928 0.20105 1.17442 0.81418 0.75568 0.53261 0.83735 0.92994 0.83415 0.13497 0.08941 0.13713 0.51310 0.29254 0.51216 0.26955 0.51381 0.28610 0.51067 0.24005 0.51206 0.26893 0.51251 0.23584 0.51091 0.27065 0.51292 0.27427 0.50870 0.25388 0.51352 0.26355 0.51157 0.26545 0.51005 0.26946 0.50887 0.24910 0.50815 0.26700 0.51295 0.25994 0.51574 0.23580 0.51083 0.29777 0.51600 0.23877 0.51017 0.23195 0.47168 0.16097 0.51437 0.24061 0.51114 0.22183 0.51630 0.25898 0.51595 0.25773 0.51599 0.25639 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.275982 -0.256682 -0.456027 -0.156386 0.390599 -0.073229 -0.436687 0.037517 -0.498950 -0.783002 -0.759855 -0.778269 -0.685310 0.220187 -0.306432 0.388667 -0.364928 -0.379613 -0.228549 -0.219994 -0.239843 0.194358 0.218288 0.200089 0.249284 0.219008 0.251643 0.218437 0.212807 0.237412 0.222932 0.222981 0.220492 0.242032 0.224841 0.227111 0.248455 0.191402 0.245229 0.257886 0.367345 0.245029 0.267035 0.224715 0.226326 0.227628 0.00000 1.28426882e+00 1.20327631e+00 4.45772266e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2643 3.0584 0.1133 4.4746 -127.7037 -129.3609 -123.0697 -3.6137 6.8181 -0.8033 -0.9922 -2.6495 3.6417 -3.6137 6.8181 -0.8033 14.4274 4.3125 13.6597 -13.9685 32.2806 -34.0425 -11.2675 -6.4859 -1.6779 -3.5229 -7998.6917 -1641.5781 -1178.2495 -202.2709 -113.0974 -226.4431 154.3349 -374.1953 141.1707 -1609.5800 -1424.5803 -475.9368 46.4650 -77.6924 -40.3370 0 -941.9894357 7.286E-9 1.173E-5 -0.7377125,-1.969839,2.7075515,-2.6867295,5.0690668,-0.5972497 C01 [X(C17H25N1O3)] 1.2842688 1.2032763 0.0445772 @ -0.000033433 -0.000028849 -0.000025856 -0.000016371 0.000034040 0.000030404 0.000031114 0.000019512 -0.000013454 -0.000009400 -0.000001222 -0.000000787 -0.000002637 -0.000005325 0.000005983 0.000005095 0.000005049 0.000004909 0.000009576 0.000006264 0.000003665 0.000005564 0.000010076 -0.000015623 -0.000013029 0.000001831 -0.000002969 0.000007267 -0.000003121 -0.000001468 -0.000003759 -0.000000601 0.000007938 0.000020954 -0.000005449 -0.000001405 -0.000021697 -0.000001138 0.000003506 0.000062562 -0.000023741 -0.000013335 -0.000018283 -0.000025621 -0.000007874 -0.000030702 -0.000024371 -0.000006821 0.000007493 0.000016635 0.000014448 0.000009133 0.000022045 0.000002829 0.000001170 0.000002361 -0.000004167 0.000005344 0.000005395 -0.000004950 -0.000004251 -0.000004134 0.000005958 -0.000001695 0.000002848 -0.000003748 0.000000092 -0.000002390 -0.000000453 0.000001635 0.000001001 0.000004177 -0.000004100 -0.000002675 -0.000002088 0.000004514 -0.000002549 0.000002005 0.000004162 0.000002964 0.000000132 0.000001461 0.000001999 0.000003311 0.000000190 0.000001958 -0.000000911 0.000001033 0.000000778 0.000003533 -0.000001799 -0.000002504 0.000002062 0.000001170 -0.000002668 0.000003975 0.000001375 0.000000293 0.000004182 0.000001214 0.000001230 0.000000444 -0.000004332 -0.000003422 0.000001799 0.000012435 0.000000959 0.000002691 -0.000012513 -0.000008063 0.000009882 -0.000001263 -0.000003840 0.000000557 -0.000002185 -0.000005449 0.000006676 -0.000008274 0.000010640 -0.000004200 -0.000017660 0.000012892 0.000006736 0.000001551 -0.000000138 -0.000006333 0.000007029 -0.000009370 -0.000007381 0.000003019 0.000001572 -0.000001362 0.000002051 0.000003602 -0.000003121 -0.000000819 0.000000692 -0.000003500 266.18679999999983 AuxInfo=1/0/N:12,10,11,13,21,19,20,17,18,9,7,6,16,8,15,14,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,16.3,20.1/rA:46OO1ONCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7s8;s5;s5;s6;s4;s1s2;s3s14;s15;s16;s16;s17;s18;s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000003313 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:12,10,11,13,21,19,20,17,18,9,7,6,16,8,15,14,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,16.3,20.1/rA:46OO1ONCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7s8;s5;s5;s6;s4;s1s2;s3s14;s15;s16;s16;s17;s18;s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2521.inp" -scrdir="/scratch/" chk=000003313-Freq.chk nprocshared=8 mem=21GB #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 000003313 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000487 0.000092 0.093624 0.025529 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.615326e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1744.3344410613 260 604 260 79 79 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 46 46 46 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 0 266.18679999999983 AuxInfo=1/0/N:12,10,11,13,21,19,20,17,18,9,7,6,16,8,15,14,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,16.3,20.1/rA:46OO1ONCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7s8;s5;s5;s6;s4;s1s2;s3s14;s15;s16;s16;s17;s18;s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336141 0.000000 3.638787 2.706376 0.000000 3.763355 5.176799 7.274579 0.000000 4.310694 5.554181 7.789728 1.517928 0.000000 2.438930 4.234143 5.996115 1.498859 2.538981 0.000000 3.825004 4.530167 6.929830 2.480775 1.556102 2.951308 0.000000 1.512976 2.812720 4.884135 2.466469 2.961820 1.545199 2.495846 0.000000 2.473271 3.307796 5.493083 2.939661 2.588989 2.566932 1.540336 1.529414 0.000000 5.753486 6.730574 9.134814 2.506513 1.550758 3.876475 2.493871 4.313720 3.899732 0.000000 4.738454 6.344155 8.263986 2.567785 1.560413 3.140033 2.565638 3.731397 3.175694 2.530818 0.000000 2.894500 4.548766 5.941607 2.521175 3.903332 1.543326 4.361240 2.523525 3.908984 5.019784 4.546159 0.000000 4.912400 6.491518 8.414892 1.481795 2.516276 2.476182 3.836104 3.803448 4.381475 2.947271 3.129261 2.878935 0.000000 1.371834 1.257969 2.428416 4.894487 5.363021 3.688753 4.569322 2.465468 3.157729 6.716870 5.910616 3.963138 6.117057 0.000000 2.427767 2.455102 1.453404 6.181925 6.674037 4.829349 5.955311 3.838805 4.463359 8.104172 6.995867 4.908709 7.289846 1.543435 0.000000 3.072700 3.421621 2.488123 6.695196 6.911824 5.383514 6.152473 4.422321 4.613619 8.394347 6.938202 5.773547 7.833085 2.534910 1.540207 0.000000 3.138028 4.286443 3.795707 6.339044 6.476420 5.038503 5.945670 4.387570 4.476798 8.006500 6.210100 5.564475 7.354461 3.216649 2.568286 1.417494 0.000000 4.311582 4.071265 2.816015 7.871576 7.937723 6.643845 6.998263 5.536012 5.490962 9.366132 7.960929 7.109327 9.089025 3.535654 2.558428 1.413842 2.446654 0.000000 4.396189 5.457558 4.930384 7.248144 7.155945 6.069921 6.619817 5.469942 5.248751 8.649742 6.643510 6.759690 8.241999 4.501089 3.867125 2.453059 1.412292 2.825485 0.000000 5.296509 5.289271 4.224267 8.617956 8.497922 7.454281 7.575896 6.425614 6.133431 9.918161 8.299822 8.077883 9.818619 4.733457 3.861054 2.450709 2.823540 1.413831 2.444619 0.000000 5.336030 5.884690 5.107118 8.343741 8.146308 7.209680 7.406504 6.401388 6.029620 9.589891 7.701079 7.931208 9.441267 5.131695 4.377183 2.836993 2.451066 2.452140 1.415136 1.413506 0.000000 2.594145 4.737276 6.172098 2.176205 2.828733 1.120381 3.358037 2.163649 2.824040 4.277764 2.825062 2.168990 2.869448 3.960647 4.852869 5.135537 4.512102 6.427587 5.405266 7.080899 6.644319 0.000000 4.192946 4.440406 7.036430 2.745521 2.169617 3.358855 1.107464 2.777609 2.174811 2.615297 3.502521 4.534326 4.067075 4.743185 6.235854 6.637070 6.631189 7.438569 7.415475 8.142313 8.134478 4.040947 0.000000 4.633665 5.204664 7.550403 3.442056 2.182047 3.952947 1.106201 3.460223 2.176860 2.753913 2.736195 5.417595 4.672596 5.284991 6.592064 6.578471 6.317999 7.273750 6.785374 7.679258 7.454275 4.175197 1.784435 0.000000 2.129127 2.508215 4.868704 2.783541 3.420434 2.188059 2.826951 1.106238 2.184509 4.506857 4.505613 2.717711 4.081803 2.600679 4.097558 4.947705 5.174722 5.968910 6.330434 6.992752 7.154040 3.087161 2.655952 3.836537 0.000000 2.631748 3.891140 5.656959 3.386681 2.900396 2.857303 2.194189 2.161837 1.106416 4.318472 2.901207 4.255897 4.680646 3.448259 4.470220 4.289394 3.857644 5.176685 4.436937 5.618080 5.295185 2.660853 3.099902 2.506657 3.084954 0.000000 2.772544 2.789612 5.066011 3.922015 3.539910 3.517264 2.185794 2.172478 1.104459 4.670903 4.173373 4.693099 5.393629 2.953633 4.247621 4.368538 4.510781 5.014322 5.248452 5.683821 5.791349 3.832334 2.484909 2.536732 2.474935 1.782668 0.000000 6.274741 7.066630 9.522089 3.447366 2.184581 4.679959 2.610579 4.863685 4.117801 1.105389 2.865796 5.945579 4.025908 7.137650 8.524207 8.684030 8.307781 9.531320 8.824353 9.980988 9.652498 5.002255 2.750087 2.413995 5.072031 4.480617 4.727555 0.000000 6.452667 7.648651 9.953367 2.936344 2.225801 4.347279 3.479036 5.076700 4.779677 1.104454 2.707720 5.367021 2.827470 7.526230 8.853081 9.119718 8.609145 10.155470 9.211505 10.667451 10.232631 4.609727 3.698063 3.698379 5.345382 5.053511 5.641780 1.777695 0.000000 5.898813 6.615020 9.122669 2.637221 2.192000 4.048530 2.826235 4.396865 4.199798 1.104813 3.491756 4.970275 3.059740 6.750542 8.212231 8.682127 8.449528 9.653086 9.219270 10.330393 10.133121 4.696087 2.499857 3.267886 4.316555 4.844549 4.857314 1.791352 1.796440 0.000000 4.080931 5.881756 7.537337 2.877726 2.231284 2.883576 2.843558 3.381326 2.876977 3.515929 1.104483 4.290937 3.567351 5.280585 6.204217 6.025751 5.194199 7.070481 5.591977 7.364107 6.701257 2.254035 3.884205 3.080401 4.339149 2.287870 3.876972 3.849074 3.771253 4.376955 0.000000 5.428353 7.196401 9.028626 2.834996 2.209362 3.527745 3.531123 4.463451 4.164360 2.801278 1.105320 4.710029 2.831163 6.689295 7.721140 7.707773 6.889885 8.807320 7.321393 9.145391 8.467638 3.138676 4.347794 3.762653 5.208209 3.893132 5.206241 3.302217 2.530372 3.752717 1.786239 0.000000 5.479056 6.884941 8.854204 3.515297 2.201766 4.139791 2.818165 4.481573 3.589522 2.741531 1.105539 5.598216 4.107915 6.539800 7.618637 7.410529 6.675342 8.295442 6.928736 8.496625 7.862481 3.834914 3.762787 2.532574 5.221588 3.244756 4.419396 2.636659 2.933576 3.801136 1.783608 1.784076 0.000000 2.425136 4.097544 5.060811 3.456860 4.698392 2.173638 4.914415 2.664908 4.128063 5.942281 5.225948 1.102946 3.947921 3.345742 4.047308 5.005362 4.893270 6.359394 6.175497 7.390787 7.317565 2.541464 5.122881 5.939189 2.888641 4.386231 4.762210 6.795494 6.357567 5.922090 4.770670 5.481839 6.242910 0.000000 3.445679 4.580447 6.187011 2.708035 4.154101 2.189143 4.523105 2.857211 4.257512 5.031298 5.100196 1.105731 3.040448 4.272702 5.354271 6.391440 6.373355 7.658819 7.619049 8.721680 8.708982 3.094101 4.424257 5.624664 2.608413 4.837450 4.923512 5.979716 5.435430 4.738722 5.025006 5.285753 6.108611 1.793744 0.000000 3.807038 5.618309 6.822022 2.905799 4.310463 2.210924 5.070400 3.494935 4.754799 5.320625 4.735067 1.102525 2.703440 4.943951 5.737628 6.516016 6.138267 7.896097 7.259043 8.794454 8.520412 2.478568 5.323798 6.081204 3.786132 4.957306 5.635067 6.318492 5.446389 5.340431 4.512766 4.643751 5.834831 1.777722 1.794664 0.000000 5.053743 6.547809 8.350674 2.126485 3.449669 2.745857 4.580280 4.076230 4.959489 3.852570 4.174560 2.524593 1.101376 6.185729 7.312130 8.037474 7.661687 9.336156 8.672564 10.180174 9.886534 3.298280 4.647152 5.520551 4.168455 5.353078 5.904567 4.951312 3.772664 3.713895 4.488705 3.894072 5.180299 3.607623 2.456244 2.198006 0.000000 5.155469 7.014219 8.714614 2.190746 2.947772 2.794414 4.361131 4.255921 4.763687 3.524075 2.976812 3.210657 1.117861 6.462881 7.480702 7.875755 7.212687 9.165945 7.993688 9.789920 9.265793 2.743555 4.818096 5.089313 4.758606 4.808628 5.843655 4.513250 3.199656 3.904257 3.274794 2.388723 3.985178 4.162510 3.675703 2.763179 1.793224 0.000000 5.827874 7.226823 9.319476 2.122392 2.679670 3.425673 4.071041 4.580144 4.942098 2.480149 3.371083 3.902522 1.100416 6.978481 8.232336 8.756292 8.291425 9.962688 9.123383 10.662390 10.283442 3.846997 4.179655 4.768998 4.751527 5.301089 5.908419 3.558414 2.106575 2.506568 4.083296 2.976571 4.157326 4.989064 3.884656 3.749458 1.768823 1.796039 0.000000 2.593467 3.210411 2.080116 6.190397 6.874476 4.742244 6.387786 4.070304 4.949214 8.329551 7.138667 4.541858 7.121367 2.161536 1.105731 2.172988 2.780352 3.336168 4.138052 4.531175 4.856373 4.696653 6.701074 7.119721 4.373767 4.908959 4.948634 8.866126 8.978611 8.439008 6.318213 7.731706 7.874495 3.546845 5.064486 5.231912 7.035215 7.228765 8.132441 0.000000 3.664985 2.101474 0.998433 7.081757 7.537703 5.935093 6.552591 4.673367 5.201509 8.789923 8.159895 5.964502 8.300783 2.312188 1.991401 3.026002 4.336725 3.243431 5.452821 4.631896 5.577541 6.256371 6.531863 7.155587 4.485909 5.528015 4.640215 9.127840 9.674290 8.700425 7.533882 8.981492 8.705097 5.202687 6.069886 6.935924 8.252092 8.714428 9.131123 2.783596 0.000000 2.657964 4.350425 4.167892 5.587417 5.869663 4.236513 5.572449 3.869250 4.181630 7.419720 5.572891 4.683731 6.475314 3.154675 2.768696 2.180286 1.095975 3.439406 2.178238 3.919510 3.443793 3.616491 6.289788 6.064105 4.739589 3.560397 4.468906 7.834801 7.935029 7.869642 4.546478 6.139545 6.171706 4.040474 5.580353 5.154451 6.747686 6.267769 7.454156 2.657612 4.698028 0.000000 4.749961 3.972555 2.401892 8.364129 8.487325 7.158288 7.448556 5.937868 5.966492 9.861571 8.676626 7.522247 9.622287 3.709571 2.735494 2.164479 3.430937 1.094040 3.918997 2.188983 3.449174 7.089479 7.745162 7.755991 6.183661 5.829763 5.356419 10.024206 10.710900 10.043394 7.851964 9.553536 9.022817 6.741972 7.941384 8.378670 9.798749 9.801466 10.478894 3.594822 2.705157 4.333195 0.000000 4.889323 6.262361 5.910418 7.293700 7.139849 6.189762 6.795731 5.826710 5.557068 8.612640 6.404681 6.934258 8.157366 5.250092 4.742530 3.444315 2.175619 3.921455 1.096004 3.439130 2.180797 5.368512 7.695360 6.910658 6.790588 4.611574 5.729542 8.787657 9.062150 9.283444 5.323814 6.974589 6.656153 6.442209 7.879601 7.294411 8.652546 7.771455 9.019063 4.868611 6.439848 2.505051 5.014838 0.000000 6.278803 6.000147 4.840670 9.583926 9.399134 8.462185 8.386175 7.359992 6.985342 10.773689 9.221937 9.102870 10.825093 5.601634 4.733278 3.441025 3.919462 2.175934 3.439339 1.095957 2.179290 8.125773 8.907203 8.412123 7.861719 6.511042 6.426484 10.766539 11.558710 11.172396 8.317468 10.102759 9.344846 8.415197 9.701866 9.850726 11.198702 10.826048 11.640422 5.454984 5.171650 5.015436 2.521082 4.347163 0.000000 6.335666 6.913749 6.170476 9.138907 8.824428 8.073627 8.108722 7.319311 6.819136 10.227575 8.243037 8.868164 10.207544 6.191838 5.473068 3.932882 3.444291 3.445672 2.182337 2.181486 1.095890 7.438549 8.890548 8.040055 8.112630 6.007042 6.591362 10.215885 10.833240 10.842420 7.249270 8.987561 8.295433 8.298674 9.679026 9.410481 10.717731 9.969125 11.014057 5.931187 6.625642 4.349282 4.357859 2.514344 2.513645 0.000000 C17H25NO3 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 0 266.18679999999983 AuxInfo=1/0/N:12,10,11,13,21,19,20,17,18,9,7,6,16,8,15,14,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,16.3,20.1/rA:46OO1ONCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7s8;s5;s5;s6;s4;s1s2;s3s14;s15;s16;s16;s17;s18;s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5477037 0.1567776 0.1417511 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= 15576 NPrTT= 78331 LenC2= 13630 LenP2D= 42718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.08D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 252 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -941.530428243821 -941.531148599003 -0.000720355182 -941.799954916871 -0.268806317868 -940.884291596303 0.915663320568 -941.903709427383 -1.019417831080 -941.985939539693 -0.082230112311 -941.989140887225 -0.003201347532 -941.989295481099 -0.000154593874 -941.989336306895 -0.000040825796 -941.989465275211 -0.000128968316 -941.989463741198 0.000001534012 -941.989466022061 -0.000002280863 -941.989465969641 0.000000052420 -941.989466125652 -0.000000156011 -941.989466127633 -0.000000001980 -941.989466127751 -0.000000000119 -941.989466127754 -0.000000000003 -941.989466128 17 9.372309075775e+02 -5.683575183589e+03 2.060020368822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754593. IVT= 225518 IEndB= 225518 NGot= 2818572288 MDV= 2242707356 LenX= 2242707356 LenY= 2242639315 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542514. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 2.63D+02 5.99D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 7.34D+01 2.46D+00. 138 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.65D-01 5.81D-02. 138 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 6.48D-05 6.62D-04. 71 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.60D-08 1.42D-05. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.48D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 6.22D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 628 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.761 5.784 192.603 17.570 -6.803 163.525 332.840 13.035 345.359 48.936 -37.352 309.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3578.700S 2017-04-17T07:50:42.000+02:00 -18.82035 -18.77773 -18.76029 -13.99304 -10.04125 -9.97387 -9.96430 -9.94277 -9.93730 -9.91823 -9.91038 -9.90697 -9.90571 -9.90550 -9.90521 -9.90162 -9.90094 -9.89809 -9.88696 -9.88635 -9.88583 -1.02508 -0.95345 -0.92891 -0.84370 -0.77737 -0.73898 -0.73112 -0.70204 -0.67296 -0.66409 -0.64859 -0.62469 -0.61542 -0.61239 -0.55959 -0.54538 -0.53945 -0.52926 -0.51041 -0.49547 -0.47239 -0.46790 -0.44370 -0.43414 -0.42758 -0.42291 -0.41391 -0.40707 -0.39994 -0.39181 -0.38625 -0.38184 -0.37823 -0.37187 -0.36723 -0.36479 -0.35402 -0.34945 -0.34185 -0.33813 -0.33015 -0.32430 -0.32204 -0.31741 -0.31631 -0.30635 -0.30073 -0.29800 -0.29311 -0.28951 -0.28256 -0.27525 -0.26397 -0.25306 -0.22763 -0.22475 -0.21643 -0.16652 -0.06286 -0.03676 -0.03205 0.03326 0.05543 0.07324 0.07745 0.08649 0.09041 0.09500 0.10130 0.10582 0.10875 0.11194 0.11793 0.12364 0.12731 0.12963 0.13262 0.13443 0.14052 0.14212 0.14557 0.15012 0.15754 0.15908 0.16334 0.16742 0.17099 0.17373 0.17799 0.18161 0.18518 0.18746 0.19682 0.19930 0.20340 0.20929 0.21196 0.22258 0.22279 0.23442 0.24164 0.24403 0.24862 0.26326 0.26628 0.26896 0.27380 0.27836 0.28446 0.29496 0.29915 0.31158 0.31518 0.32187 0.32655 0.33593 0.33753 0.34245 0.34883 0.35451 0.35729 0.36041 0.36815 0.37278 0.37910 0.38268 0.39234 0.39566 0.39868 0.40346 0.40836 0.41329 0.41739 0.42422 0.43356 0.43460 0.44283 0.44635 0.45738 0.46903 0.48223 0.48257 0.49032 0.49934 0.50474 0.51443 0.52275 0.53694 0.54200 0.55338 0.58000 0.58987 0.60195 0.61370 0.61993 0.62941 0.63360 0.64677 0.66547 0.68896 0.70762 0.71573 0.73183 0.77176 0.78378 0.81901 0.82117 0.83952 0.85347 0.86236 0.87907 0.89743 0.91018 0.91560 0.92120 0.92634 0.94780 0.95288 0.96278 0.96656 0.98426 0.99396 1.00767 1.01281 1.02071 1.04425 1.05482 1.06093 1.07207 1.08688 1.09505 1.09949 1.11161 1.12688 1.13647 1.14024 1.14940 1.16648 1.18131 1.18737 1.20820 1.21146 1.23085 1.26261 1.27224 1.27910 1.29508 1.30837 1.31977 1.33097 1.39015 1.47662 1.48923 1.49656 1.58235 1.67053 1.72605 1.79590 22.28986 22.43335 22.46145 22.54152 22.54947 22.55648 22.59055 22.61199 22.61303 22.63902 22.64936 22.65444 22.65741 22.67763 22.68323 22.70755 22.77960 31.56507 41.50878 41.53144 41.54115 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.276004 -0.256731 -0.455980 -0.156449 0.390851 -0.073362 -0.436809 0.037190 -0.498599 -0.783158 -0.759948 -0.778152 -0.685038 0.220494 -0.306714 0.388734 -0.365225 -0.379513 -0.228463 -0.219980 -0.239911 0.194355 0.218307 0.200070 0.249316 0.218944 0.251577 0.218446 0.212848 0.237440 0.222952 0.222996 0.220507 0.241997 0.224817 0.227079 0.248406 0.191342 0.245199 0.257916 0.367347 0.245199 0.267008 0.224702 0.226333 0.227667 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 O O O N C C C C C C C C C C C C C C C C C -0.276004 -0.256731 -0.088633 -0.156449 0.390851 0.120992 -0.018432 0.286506 -0.028078 -0.114423 -0.093494 -0.084260 -0.000091 0.220494 -0.048798 0.388734 -0.120026 -0.112505 -0.003761 0.006352 -0.012245 0.00000 -1.33820574e+00 1.08514071e+00 -3.61318017e-01 2.26761198e+02 5.78441815e+00 1.92603183e+02 1.75697424e+01 -6.80285967e+00 1.63525169e+02 -0.0005 -0.0005 -0.0002 1.9947 5.8695 13.5187 22.0583 25.8475 31.9007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6206 24.5685 31.7098 56.2741 67.3536 81.3464 86.9091 135.2706 173.7758 182.9299 205.8197 208.6344 227.3539 250.1099 254.8232 263.3040 269.8904 284.9813 321.6816 327.1529 334.0790 354.5054 383.6680 398.7948 406.9466 422.0432 429.8445 434.9328 457.5474 468.9680 482.0301 505.2102 518.3015 573.3080 612.1972 615.9968 649.1994 675.5772 700.1444 717.9396 758.5299 781.6760 829.2242 836.5220 845.8108 856.9844 890.6030 898.6179 916.0858 929.9842 935.6980 942.7666 974.3083 980.0678 989.5857 994.7953 998.4817 1018.9937 1028.1143 1031.0544 1046.8244 1066.5313 1075.9197 1085.0354 1109.2374 1134.9226 1146.4767 1165.0607 1168.4735 1172.3483 1174.7145 1186.9681 1188.3778 1212.8695 1222.9638 1225.9039 1247.5475 1253.7609 1272.2437 1291.4350 1310.9177 1319.6474 1322.8709 1344.8133 1355.4508 1363.3417 1368.2958 1372.7919 1380.9388 1388.0951 1388.4099 1433.7455 1436.4272 1451.4787 1463.7393 1468.5744 1472.0079 1478.2897 1478.5917 1481.5291 1486.9028 1493.1941 1496.3654 1508.2886 1594.7820 1605.4905 1613.3549 2852.7877 2874.5124 2980.3502 2982.8097 2989.2879 2990.7056 3002.1589 3017.7150 3033.6424 3048.5747 3059.0051 3067.3994 3072.0988 3076.6530 3079.2390 3086.6758 3090.6082 3098.8168 3112.9681 3122.4001 3132.2134 3144.9199 3158.1539 3170.0026 3444.5064 4.2191 4.0127 3.8212 3.8323 6.0892 4.9153 3.0947 4.6762 2.7592 1.4176 1.7833 2.0327 2.1784 1.9063 3.8115 1.4689 1.2682 3.7520 2.1696 3.7919 3.1989 2.7854 2.2353 2.4570 3.1538 2.5740 2.1120 1.6039 3.2621 2.8502 3.0125 2.9202 3.1534 5.1561 3.9838 5.6265 5.4879 3.4329 2.8755 1.8845 2.5076 2.4684 2.4425 3.3648 2.4249 1.2475 2.6079 2.6364 1.5877 2.0162 1.8355 1.9023 1.3379 1.4321 4.5938 1.3806 1.3624 4.2098 2.2546 1.9113 1.8983 1.5215 2.8137 1.6099 1.3556 2.7011 2.0859 2.7044 1.4239 1.9977 1.4396 2.1543 1.3200 2.2264 1.6979 1.8733 2.0501 1.9143 1.3519 1.4129 1.2860 1.3142 1.2739 1.4496 1.4504 1.5967 1.6361 1.2321 1.2243 2.2531 1.6413 1.1431 2.1829 1.0822 1.0541 1.0595 1.0553 2.0265 1.1048 1.0731 1.0572 1.0538 1.0654 1.0490 6.2938 7.8305 6.9911 1.0797 1.0591 1.0354 1.0385 1.0564 1.0372 1.0623 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