Gaussian 09 GINC-KIMIK2120 CBGUSER 000105646 EM64L-G09RevD.01 4-Aug-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 278.1974999999998 0 1 AuxInfo=1/0/N:22,10,11,21,8,9,19,18,7,12,17,16,6,13,15,14,20,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:49OOO1N2CCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s5;s5;s9;s4s12;s4;s14;s14;s15;s16;s17s18;s2s3s15;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s13;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27176.inp" -scrdir="/scratch/" chk=000105646.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 000105646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 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 14 14 15 15 16 16 17 17 18 18 19 21 21 21 22 22 22 5 39 20 21 20 13 14 6 10 11 7 23 24 8 25 26 9 27 28 12 29 30 31 32 33 34 35 36 13 37 38 40 15 16 17 20 18 41 19 42 19 43 44 22 45 46 47 48 49 1.4292 0.9726 1.3673 1.4317 1.2366 1.293 1.405 1.5423 1.5322 1.5305 1.5344 1.0973 1.0985 1.5311 1.0963 1.0956 1.5288 1.0969 1.0957 1.5251 1.0963 1.0968 1.0949 1.0961 1.0961 1.0946 1.0964 1.095 1.5034 1.0946 1.0953 1.1058 1.395 1.3949 1.3948 1.457 1.3949 1.087 1.3949 1.0868 1.3947 1.0861 1.0862 1.5137 1.0957 1.0954 1.0936 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 20 13 1 1 1 6 6 10 5 5 5 7 7 23 6 6 6 8 8 25 7 7 7 9 9 27 8 8 8 12 12 29 5 5 5 31 31 32 5 5 5 34 34 35 9 9 9 13 13 37 4 4 12 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 3 2 2 2 22 22 45 21 21 21 47 47 48 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 39 21 14 6 10 11 10 11 11 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 12 40 40 15 16 16 17 20 20 18 41 41 19 42 42 19 43 43 18 44 44 3 15 15 22 45 46 45 46 46 47 48 49 48 49 49 108.0307 116.7603 115.76 108.3451 107.8646 108.4727 109.6082 112.4734 109.9499 114.4878 109.7138 108.5429 109.4203 107.4868 106.894 111.1485 110.1246 109.9001 109.2144 109.0078 107.3586 111.3337 109.659 108.2879 109.532 110.7242 107.2059 111.3701 109.6926 109.6355 109.0316 109.8913 107.1218 111.5913 110.9814 110.8507 108.4094 108.5495 106.2682 111.5501 110.7612 111.4247 108.2434 108.8093 105.8356 109.6848 111.3459 109.6274 108.6528 109.0894 108.3974 120.5788 122.3934 116.9949 120.919 119.0882 119.9928 119.9993 121.1775 118.8232 120.0055 120.6041 119.3904 119.9993 121.8769 118.118 119.9966 120.0079 119.9955 120.0065 120.0225 119.9707 124.1919 111.4704 124.3376 109.0064 109.3559 109.3952 109.8214 109.8569 109.3895 110.9471 110.5767 110.6095 108.8272 108.8808 106.8871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 21 21 20 20 20 14 14 13 13 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 37 37 38 38 4 4 16 16 4 4 15 15 14 14 20 20 14 14 17 17 14 14 41 41 15 15 42 42 16 16 43 43 2 2 2 45 45 45 46 46 46 1 1 1 2 2 2 2 2 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 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 5 5 5 20 20 21 21 21 13 13 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 6 10 11 3 15 22 45 46 12 40 15 16 7 23 24 7 23 24 7 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 12 29 30 12 29 30 12 29 30 13 37 38 13 37 38 13 37 38 4 40 4 40 4 40 17 20 17 20 18 41 18 41 19 42 19 42 2 3 2 3 19 43 19 43 18 44 18 44 17 44 17 44 47 48 49 47 48 49 47 48 49 179.4511 60.8741 -58.1797 -0.0039 -179.9352 -179.9975 -59.9227 59.8607 -179.4744 -1.6251 90.0088 -90.0098 56.8843 -179.6587 -63.1847 174.35 -62.1929 54.281 -63.0114 60.4456 176.9196 179.3031 -59.6646 58.1826 61.537 -177.4306 -59.5834 -62.5881 58.4443 176.2915 -175.9035 63.4548 -54.0771 -56.0818 -176.7235 65.7446 66.3642 -54.2775 -171.8094 -176.6985 -55.5295 62.5424 59.687 -179.1439 -61.072 -56.0432 65.1259 -176.8023 -178.3494 -56.9722 59.7002 59.9492 -178.6736 -62.0012 -57.0663 64.311 -179.0166 -178.6444 60.5609 -56.8063 59.9043 -60.8904 -178.2576 -58.117 -178.9117 63.7211 61.7253 -58.5737 -178.5157 -177.0932 62.6078 -57.3343 -59.9643 179.7367 59.7946 89.6579 -88.3041 -148.4188 33.6193 -30.4294 151.6087 179.9843 -0.0254 0.0031 179.9934 -179.9738 -0.0556 0.0078 179.926 -0.0067 -179.1081 -179.9972 0.9014 -150.0556 30.0132 29.9348 -149.9964 -0.0151 179.9369 -179.9343 0.0177 -0.0006 -179.7863 179.1342 -0.6515 0.0115 179.7973 -179.9405 -0.1547 179.9684 59.1173 -59.0908 60.1813 -60.6698 -178.8779 -60.175 178.9739 60.7657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 14904 LenP2D= 45550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.30D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00206 0.00248 0.00326 0.00356 0.00369 0.00380 0.00411 0.00554 0.00597 0.00822 0.01291 0.01595 0.02000 0.02106 0.02143 0.02156 0.02156 0.02158 0.02159 0.02167 0.02280 0.02377 0.03411 0.03459 0.03559 0.03800 0.04198 0.04565 0.04695 0.04776 0.04840 0.05006 0.05383 0.05484 0.05509 0.05517 0.05537 0.05577 0.05626 0.05696 0.05855 0.06177 0.06532 0.06699 0.07866 0.08243 0.08363 0.08529 0.08715 0.08914 0.09259 0.11108 0.12206 0.12281 0.12464 0.12686 0.13355 0.13646 0.15424 0.15633 0.15967 0.15990 0.15999 0.16001 0.16002 0.16003 0.16005 0.16013 0.16026 0.16049 0.16093 0.16148 0.16224 0.16489 0.16936 0.19312 0.21734 0.21931 0.22089 0.22127 0.22338 0.22652 0.22813 0.24154 0.24528 0.24612 0.25157 0.28135 0.28539 0.29133 0.29167 0.29327 0.29516 0.29708 0.29875 0.30596 0.30981 0.32456 0.33019 0.33745 0.33887 0.33967 0.34028 0.34094 0.34101 0.34121 0.34124 0.34135 0.34165 0.34178 0.34204 0.34228 0.34253 0.34256 0.34270 0.34292 0.34334 0.34407 0.34672 0.34864 0.35111 0.35188 0.35265 0.35390 0.35920 0.37199 0.40294 0.41099 0.42614 0.43565 0.44930 0.46394 0.46478 0.49236 0.50843 0.52683 0.53900 0.69119 0.89069 2.20594 RFO step: Lambda=-1.57066904D-07. 1 2 3 0.00161734 0.00000168 0.00000000 0.00000066 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.83063 1.87428 2.64985 2.82956 2.37800 2.45441 2.67261 2.92457 2.91976 2.91904 2.92027 2.09488 2.09513 2.92006 2.09062 2.09614 2.92356 2.09997 2.09339 2.95315 2.09452 2.08771 2.08959 2.09267 2.08696 2.08935 2.09312 2.08401 2.84804 2.09550 2.08673 2.09894 2.72014 2.69040 2.69142 2.82436 2.65637 2.06827 2.65626 2.06581 2.67926 2.07085 2.06893 2.88213 2.08514 2.08963 2.08872 2.08539 2.08614 1.88707 2.01817 2.14475 1.82145 1.89531 1.90414 1.92942 1.97012 1.93840 2.01322 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-0.00004 -0.00005 0.00103 0.00103 0.00103 0.00103 -0.00004 0.00000 -0.00006 -0.00002 0.00008 0.00010 0.00008 0.00011 -0.00004 -0.00006 -0.00008 -0.00010 0.00001 -0.00002 -0.00006 0.00023 0.00019 0.00015 0.00013 0.00009 0.00005 2.83063 1.87427 2.64998 2.82971 2.37794 2.45461 2.67307 2.92459 2.91977 2.91901 2.92016 2.09490 2.09514 2.92004 2.09061 2.09615 2.92355 2.09998 2.09343 2.95320 2.09450 2.08770 2.08959 2.09266 2.08695 2.08935 2.09313 2.08400 2.84796 2.09551 2.08672 2.09891 2.72003 2.69029 2.69143 2.82441 2.65642 2.06827 2.65627 2.06580 2.67921 2.07084 2.06893 2.88208 2.08515 2.08960 2.08874 2.08539 2.08614 1.88709 2.01806 2.14386 1.82146 1.89531 1.90412 1.92937 1.97018 1.93840 2.01323 1.89181 1.86526 1.92230 1.90066 1.86426 1.95627 1.90330 1.92533 1.89163 1.91285 1.87221 1.96551 1.92532 1.87694 1.91746 1.91525 1.85997 1.99263 1.91175 1.90332 1.88916 1.88628 1.87728 1.93997 1.93959 1.92246 1.87961 1.89283 1.88767 1.93844 1.93376 1.93127 1.87829 1.89171 1.88855 1.92859 1.90712 1.91506 1.91854 1.89731 1.89693 2.13150 2.11021 2.03998 2.16465 2.04345 2.07448 2.07385 2.13222 2.07494 2.11505 2.05616 2.11196 2.12204 2.05716 2.10397 2.09704 2.08782 2.09831 2.08344 2.09714 2.10251 2.12124 1.94754 2.21422 1.85987 1.91117 1.88471 1.95899 1.96395 1.88351 1.91028 1.93404 1.94389 1.88701 1.89328 1.89400 -3.08625 1.13872 -0.97627 0.02418 -3.09777 -3.07510 -0.95245 1.09421 -3.01040 0.07033 1.09235 -2.08748 1.14502 -2.97414 -0.97056 -3.10346 -0.93943 1.06415 -0.92036 1.24367 -3.03594 3.10493 -1.08512 1.00655 1.11654 -3.07351 -0.98184 -1.08448 1.00866 3.10033 -3.03834 1.15825 -0.93651 -1.02188 -3.10847 1.07995 1.15631 -0.93028 -3.02504 -2.86734 -0.77274 1.27913 1.26790 -2.92069 -0.86882 -0.77103 1.32356 -2.90775 -3.13337 -0.98420 1.03763 1.04842 -3.08559 -1.06376 -0.98958 1.15960 -3.10176 -2.92208 1.23963 -0.81054 1.20755 -0.91393 -2.96409 -0.83194 -2.95341 1.27961 1.15646 -0.95666 -3.03484 -2.99284 1.17723 -0.90095 -0.96452 -3.07764 1.12737 1.81383 -1.26922 -2.36305 0.83709 -0.28871 2.91143 3.12814 0.05812 0.02542 -3.04459 -3.13946 0.00593 -0.03406 3.11133 -0.00145 -3.13688 3.07095 -0.06448 -2.89335 0.26917 0.31986 -2.80080 0.01816 -3.12962 -3.12736 0.00806 -0.01472 -3.14122 3.12055 -0.00595 0.00649 3.13294 -3.12889 -0.00243 3.14061 1.06110 -1.04913 1.04863 -1.03088 -3.14111 -1.08009 3.12358 1.01335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000024 0.007464 0.001617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.599315e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 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 14 14 15 15 16 16 17 17 18 18 19 21 21 21 22 22 22 5 39 20 21 20 13 14 6 10 11 7 23 24 8 25 26 9 27 28 12 29 30 31 32 33 34 35 36 13 37 38 40 15 16 17 20 18 41 19 42 19 43 44 22 45 46 47 48 49 1.4979 0.9918 1.4022 1.4973 1.2584 1.2988 1.4143 1.5476 1.5451 1.5447 1.5453 1.1086 1.1087 1.5452 1.1063 1.1092 1.5471 1.1113 1.1078 1.5627 1.1084 1.1048 1.1058 1.1074 1.1044 1.1056 1.1076 1.1028 1.5071 1.1089 1.1042 1.1107 1.4394 1.4237 1.4242 1.4946 1.4057 1.0945 1.4056 1.0932 1.4178 1.0958 1.0948 1.5252 1.1034 1.1058 1.1053 1.1035 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 5 20 13 1 1 1 6 6 10 5 5 5 7 7 23 6 6 6 8 8 25 7 7 7 9 9 27 8 8 8 12 12 29 5 5 5 31 31 32 5 5 5 34 34 35 9 9 9 13 13 37 4 4 12 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 3 2 2 2 22 22 45 21 21 21 47 47 48 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 39 21 14 6 10 11 10 11 11 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 12 40 40 15 16 16 17 20 20 18 41 41 19 42 42 19 43 43 18 44 44 3 15 15 22 45 46 45 46 46 47 48 49 48 49 49 108.1211 115.6327 122.8852 104.3614 108.5933 109.0993 110.5478 112.8793 111.0622 115.3488 108.3915 106.8728 110.1403 108.8992 106.8156 112.083 109.0491 110.3139 108.3779 109.6034 107.2734 112.6129 110.3172 107.5327 109.8639 109.7303 106.5785 114.1715 109.5337 109.047 108.2469 108.0718 107.5621 111.153 111.1286 110.1511 107.6931 108.4509 108.1548 111.0642 110.7975 110.6508 107.6197 108.3866 108.2069 110.4936 109.2755 109.7214 109.9231 108.7119 108.6874 122.1285 120.9086 116.8761 124.0237 117.0871 118.8536 118.8245 122.166 118.8851 121.185 117.8074 121.0073 121.5858 117.8659 120.5474 120.1536 119.6232 120.2222 119.3698 120.1604 120.4641 121.5381 111.5898 126.8611 106.5654 109.5112 107.9816 112.2402 112.5213 107.9163 109.4485 110.8071 111.3794 108.12 108.4805 108.5172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 39 39 39 21 21 20 20 20 14 14 13 13 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 37 37 38 38 4 4 16 16 4 4 15 15 14 14 20 20 14 14 17 17 14 14 41 41 15 15 42 42 16 16 43 43 2 2 2 45 45 45 46 46 1 1 1 2 2 2 2 2 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 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 5 5 5 20 20 21 21 21 13 13 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 6 10 11 3 15 22 45 46 12 40 15 16 7 23 24 7 23 24 7 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 12 29 30 12 29 30 12 29 30 13 37 38 13 37 38 13 37 38 4 40 4 40 4 40 17 20 17 20 18 41 18 41 19 42 19 42 2 3 2 3 19 43 19 43 18 44 18 44 17 44 17 44 47 48 49 47 48 49 47 48 -176.8448 65.225 -55.9562 1.3704 -177.5038 -175.9945 -54.3709 62.8958 -172.4654 4.0411 62.6118 -119.5894 65.6222 -170.3893 -55.591 -177.7964 -53.8079 60.9903 -52.7143 71.2742 -173.9276 177.917 -62.1566 57.6869 63.9899 -176.0837 -56.2402 -62.1165 57.81 177.6534 -174.0816 66.3629 -53.6585 -58.5491 -178.1046 61.874 66.2533 -53.3022 -173.3237 -164.2281 -44.2252 73.3418 72.7061 -167.2911 -49.724 -44.118 75.8849 -166.5481 -179.516 -56.3736 59.4788 60.0905 -176.7671 -60.9147 -56.683 66.4594 -177.6881 -167.4559 70.9837 -46.4807 69.149 -52.4114 -169.8758 -47.7151 -169.2754 73.2602 66.2157 -54.8549 -173.9293 -171.5169 67.4125 -51.6619 -55.2992 -176.3698 64.5558 103.8657 -72.7742 -135.4494 47.9108 -16.5949 166.7652 179.2211 3.3221 1.4587 -174.4403 -179.8728 0.3437 -1.9558 178.2608 -0.0805 -179.7274 175.9549 -3.692 -165.8359 15.3634 18.2675 -160.5333 1.0428 -179.3136 -179.1806 0.4629 -0.8478 -179.9844 178.7897 -0.3469 0.3738 179.5077 -179.2676 -0.1337 179.943 60.7979 -60.1073 60.0691 -59.076 -179.9812 -61.8922 178.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,10,11,21,8,9,19,18,7,12,17,16,6,13,15,14,20,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:49OOO1N2CCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s5;s5;s9;s4s12;s4;s14;s14;s15;s16;s17s18;s2s3s15;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s13;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.452555 0.000000 5.431739 2.301976 0.000000 7.280645 4.124125 2.755120 0.000000 1.429210 6.053154 6.031946 7.414264 0.000000 2.410138 5.291829 5.168515 6.128757 1.542273 0.000000 2.937248 5.048062 4.276882 5.107882 2.587458 1.534436 0.000000 4.323411 4.762454 3.873411 3.914248 3.929678 2.528619 1.531078 0.000000 5.292296 5.188917 3.644622 3.230672 5.113446 3.888949 2.526729 1.528759 0.000000 2.394562 6.606924 7.049884 8.428820 1.532226 2.512444 3.910791 5.033351 6.379329 0.000000 2.402313 7.365489 6.996303 8.226148 1.530465 2.554501 3.129466 4.543936 5.497077 2.508041 0.000000 6.656590 5.493605 4.015102 2.431006 6.420225 5.050976 3.883119 2.522363 1.525128 7.553306 6.889572 0.000000 6.811493 4.432994 3.289922 1.292972 6.711778 5.309210 4.359571 2.970223 2.476077 7.688566 7.473216 1.503410 0.000000 7.754680 3.585486 2.938045 1.405005 7.966522 6.709788 5.918945 4.788120 4.427974 8.808147 8.967139 3.697618 2.285790 0.000000 7.149839 2.334679 2.384285 2.436010 7.526948 6.423774 5.813653 4.948747 4.874774 8.258877 8.672935 4.534050 3.160842 1.394976 0.000000 9.075795 4.705655 4.310944 2.413609 9.210111 7.888850 7.152973 5.904573 5.520128 9.979797 10.216416 4.510799 3.136709 1.394936 2.416046 0.000000 8.021185 2.708129 3.562207 3.707345 8.438220 7.397263 6.977986 6.163589 6.227537 8.991465 9.695015 5.840817 4.401060 2.416036 1.394832 2.789693 0.000000 9.777050 4.901714 5.058547 3.692765 9.968796 8.700047 8.127765 6.954539 6.744784 10.594161 11.097341 5.822923 4.383914 2.416130 2.789834 1.394894 2.415988 0.000000 9.304553 4.077038 4.758281 4.194646 9.621040 8.481285 8.051264 7.065906 7.045980 10.141996 10.860873 6.386603 4.897202 2.789761 2.416005 2.415826 1.394940 1.394710 0.000000 5.842837 1.367286 1.236628 2.871487 6.374186 5.440247 4.827960 4.289196 4.340816 7.172663 7.519821 4.475285 3.396332 2.484610 1.457019 3.758807 2.455206 4.246650 3.739467 0.000000 4.346383 1.431709 2.718899 5.071513 5.172125 4.740219 4.631386 4.797084 5.362206 5.716065 6.483993 6.030188 5.251339 4.812109 3.663006 6.034371 4.115440 6.319271 5.494995 2.383710 0.000000 4.655801 2.398507 4.207085 6.389318 5.465842 5.263842 5.555542 5.848309 6.645130 5.613362 6.893544 7.314220 6.484382 5.963784 4.718920 7.053470 4.812054 7.116145 6.110819 3.672426 1.513744 0.000000 3.360125 6.078300 5.970149 6.528020 2.173603 1.097347 2.162957 2.762086 4.170806 2.765475 2.804158 5.173202 5.543312 7.147166 7.003452 8.218900 7.967489 9.054590 8.941426 6.179847 5.675871 6.142752 0.000000 2.670700 4.468204 4.751460 5.802468 2.159378 1.098516 2.138746 2.703134 4.136555 2.683415 3.487133 5.112928 5.053137 6.168623 5.739583 7.318404 6.583291 7.997378 7.671194 4.795867 3.988417 4.383923 1.763952 0.000000 2.588845 4.496845 3.599394 4.961872 2.810918 2.171173 1.096319 2.156605 2.759705 4.189847 3.456992 4.165228 4.476818 5.710587 5.448140 7.036398 6.606977 7.967565 7.781502 4.284563 3.919901 4.954652 3.073035 2.505081 0.000000 3.338868 6.073010 5.065046 5.729064 2.860598 2.167747 1.095551 2.153384 2.733183 4.277506 2.822142 4.160509 4.951582 6.696546 6.718504 7.905804 7.942808 8.969592 8.985836 5.754270 5.618345 6.561712 2.502752 3.052922 1.766021 0.000000 4.911739 5.593581 4.877697 4.499545 4.212527 2.743043 2.162741 1.096918 2.159082 5.150791 4.697926 2.760788 3.353658 5.360636 5.653475 6.314318 6.805786 7.364101 7.579719 5.171006 5.698280 6.620856 2.520753 3.007200 3.064097 2.511179 0.000000 4.421345 3.830397 3.318361 3.471919 4.170257 2.743306 2.144220 1.095728 2.173306 5.078598 5.090240 2.764391 2.610717 4.071877 4.071904 5.198558 5.198451 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5.204050 6.843617 8.155867 5.420674 5.236552 4.754675 4.615338 2.715134 3.003544 2.556705 3.090752 7.926047 8.809181 7.711600 7.374358 8.405402 6.930407 0.000000 7.342174 6.232270 4.165199 2.571387 7.343651 6.081034 4.762813 3.548172 2.196852 8.603823 7.709802 1.104249 2.135084 3.985452 4.935465 4.806268 6.298542 6.190774 6.836929 4.906920 6.782600 8.231504 6.397061 6.134831 4.873917 4.934914 3.884563 3.815480 2.457744 2.536755 8.853933 9.501656 8.615962 7.878705 8.722276 7.072943 1.798243 0.000000 0.991825 5.197505 5.242586 7.912825 2.037547 3.279592 3.887246 5.197143 6.173553 2.676135 2.612111 7.451024 7.352906 8.088098 7.177273 9.466358 7.899022 10.000492 9.293940 5.719610 3.809742 4.019332 4.145168 3.482609 3.399487 4.358085 5.846630 5.129592 6.640382 5.813256 3.692018 2.538795 3.028681 3.656608 2.509010 2.883115 7.946422 8.218471 0.000000 6.060936 4.163062 3.077105 2.098253 6.298901 5.024378 4.297881 3.002129 2.966537 7.240981 7.248506 2.240217 1.110711 2.648737 3.093176 3.690592 4.300636 4.737893 4.994275 3.153865 4.965735 6.137348 5.513141 4.516722 4.344627 5.098582 3.438985 2.269346 3.979661 3.262900 7.655473 8.157933 6.880817 7.610164 8.191288 6.930893 2.526265 3.111084 6.997034 0.000000 9.401684 5.831723 5.117895 2.594646 9.953506 8.840515 7.876010 6.686598 5.928350 11.008294 10.767564 4.691111 3.572001 2.163013 3.446406 1.094482 3.907580 2.181507 3.445913 4.724374 7.155611 8.239631 9.427738 8.372977 7.616062 8.522660 7.198048 6.139482 6.721537 5.807779 11.538831 11.817796 10.633211 11.242547 11.632783 10.229983 5.153979 4.555310 10.208841 3.992184 0.000000 6.979820 2.320411 3.911842 4.674545 8.112507 7.656099 7.234028 6.830098 6.861333 8.899747 9.161987 6.635895 5.250209 3.445926 2.163089 3.906291 1.093181 3.434594 2.175501 2.680091 3.696204 4.069638 8.599704 6.967410 6.545938 8.185262 7.688123 5.934968 7.931224 6.326496 9.783827 9.358863 8.363015 10.002027 9.660612 8.824285 7.342027 7.085902 7.473729 4.960381 5.000383 0.000000 10.386689 6.077594 6.278055 4.588428 11.177582 10.241550 9.487815 8.459806 7.956071 12.087494 12.149872 6.900480 5.551134 3.452263 3.942924 2.167876 3.433065 1.095844 2.185211 5.434174 7.559178 8.277120 10.943513 9.601179 9.082697 10.285830 9.049974 7.699650 8.876404 7.704359 12.751551 12.790974 11.562309 12.765190 12.895436 11.687226 7.375527 6.924490 11.091230 5.631145 2.511234 4.346193 0.000000 9.377813 4.748157 5.830474 5.361821 10.403781 9.752276 9.231069 8.522079 8.331321 11.180183 11.470712 7.668881 6.192768 3.950002 3.458910 3.440763 2.172746 2.186957 1.094828 4.685380 6.185468 6.531401 10.597401 9.020226 8.656762 10.151677 9.255185 7.622581 9.372173 7.913881 11.991314 11.722105 10.582135 12.237622 12.050313 11.099049 8.262448 7.931135 9.934530 6.011275 4.355485 2.511319 2.524478 0.000000 2.539024 2.136157 2.611785 5.258783 3.744544 3.677431 3.598643 4.064578 4.760244 4.658554 4.777262 5.554047 4.937980 5.140743 4.101923 6.460887 4.789725 6.898236 6.178176 2.694669 1.103411 2.194884 4.758126 3.244292 2.827132 4.545864 4.984527 3.473890 5.643557 4.269200 5.598168 5.079019 4.391263 5.679231 5.234201 4.588469 6.198877 6.322999 3.121673 4.533225 7.292556 4.446190 7.985219 6.853332 0.000000 3.662452 2.118270 2.725606 5.536922 5.028609 5.169640 4.779543 5.279175 5.545306 6.054487 5.705056 6.289470 5.607514 5.250755 4.088257 6.486957 4.574899 6.787824 5.956776 2.733581 1.105785 2.200182 6.275335 4.933947 3.765563 5.529221 6.322853 4.818429 6.376619 4.748291 7.042289 6.269215 5.931923 6.707633 5.989422 5.276768 7.137842 6.822500 3.898187 5.471509 7.375551 4.099714 7.855334 6.543214 1.786328 0.000000 3.449843 3.394174 4.845753 7.511838 4.884545 5.465426 5.792601 6.505739 7.266510 5.279958 5.830908 8.073158 7.352902 7.091722 5.789195 8.245922 5.931053 8.326987 7.270273 4.582295 2.161103 1.105302 6.489655 5.027615 5.017601 6.628201 7.347852 5.917540 8.096634 6.709382 6.376181 5.208181 4.934560 6.861792 5.816933 5.855962 8.713025 8.812856 3.319777 6.881959 9.213868 5.154513 9.354152 7.623969 2.531194 2.548272 0.000000 4.160517 2.678415 4.600541 6.808899 5.396135 5.548760 5.913767 6.235507 7.058022 5.683257 6.635491 7.570553 6.629568 6.215507 4.901577 7.241844 4.877988 7.208592 6.128810 3.984035 2.177072 1.103543 6.505106 4.801779 5.301153 6.919773 6.987857 5.403358 8.022546 6.656280 6.693887 5.875454 5.042326 7.549209 6.846015 6.715962 8.100851 8.389936 4.390024 5.975515 8.234536 4.109485 8.191534 6.437600 2.544725 3.113434 1.788353 0.000000 4.923178 2.681340 4.681073 7.046061 6.352651 6.636143 6.704963 7.098835 7.623125 6.869494 7.328222 8.142419 7.161151 6.328260 4.911249 7.287541 4.688699 7.125446 5.927208 4.028581 2.184564 1.103940 7.688688 6.077554 5.861691 7.607723 8.009165 6.364757 8.566496 6.986161 7.937701 6.921677 6.425133 8.348022 7.432206 7.201679 8.857070 8.789892 4.963533 6.733953 8.330647 3.752143 8.087431 6.126864 3.114428 2.552812 1.792744 1.791729 0.000000 0.4172954 0.1461084 0.1141917 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= 263 263 263 263 263 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 14879 LenP2D= 45410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.75D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -980.678006295372 -980.720710365415 -0.042704070043 -981.023675596435 -0.302965231020 -979.527444745093 1.496230851341 -981.057545048346 -1.530100303253 -981.211296941654 -0.153751893307 -981.216980509437 -0.005683567784 -981.217995084176 -0.001014574739 -981.218222172856 -0.000227088680 -981.218239132885 -0.000016960029 -981.218287895296 -0.000048762411 -981.218285544283 0.000002351013 -981.218288722595 -0.000003178312 -981.218288665712 0.000000056882 -981.218288787658 -0.000000121946 -981.218288791885 -0.000000004226 -981.218288792461 -0.000000000576 -981.218288792476 -0.000000000015 -981.218288792521 -0.000000000045 -981.218288793 19 9.776706674092e+02 -5.947247371755e+03 2.158658049725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367662. IVT= 247712 IEndB= 247712 NGot= 2818572288 MDV= 2108602927 LenX= 2108602927 LenY= 2108527410 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08264246e+00 2.85383111e-01 -1.25216161e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028340107 0.010406364 0.019422799 0.012820985 0.012265000 -0.017743483 -0.021605120 -0.010667546 0.021936242 0.001371370 -0.007414531 -0.002769961 -0.008806657 -0.011661164 -0.022218647 0.001836257 0.003025607 0.011135923 -0.000587698 0.000632865 -0.005766303 -0.007875702 0.000832337 0.007718756 -0.004998051 0.001219376 -0.002754574 -0.000492879 0.001537360 -0.005629807 -0.001967889 -0.005817612 0.001646179 0.011891095 -0.000606683 0.001356291 -0.006874817 -0.014849293 0.001912921 0.002378463 -0.010048003 0.010271083 -0.002315602 0.015977735 -0.003682206 0.013136735 -0.007345566 -0.005063161 0.012416994 0.011796691 -0.006262879 0.007381566 -0.004960214 -0.003484165 0.006442537 0.012146775 -0.002839775 0.009908699 -0.006195548 -0.001095884 -0.024414063 0.010850899 0.009067434 0.006253715 0.002275983 -0.006467170 -0.004095493 -0.002933082 -0.004838315 0.002515654 0.006324379 -0.003471708 -0.000279198 0.004259069 0.004438537 -0.004474822 -0.005963213 0.003922060 -0.001254134 -0.004570037 -0.007592587 0.005515647 0.005047478 -0.002700135 -0.005459888 -0.005268976 0.002316055 0.003095931 0.003223625 0.004230031 -0.002735078 -0.002593141 -0.005719307 -0.008042912 0.002008838 0.002142361 0.005915478 0.002097085 -0.001884626 -0.002560822 -0.004733977 -0.003945050 -0.007087997 0.004445013 -0.000515266 0.004311147 -0.003894476 0.003334318 -0.004470686 -0.005360528 -0.005661111 0.003992538 -0.003189526 0.003922050 -0.011067274 0.009288566 0.007544263 0.000734047 0.002329310 -0.001975412 -0.001268577 -0.005771690 0.001439475 -0.006394394 0.002426822 0.001352908 0.005503188 -0.002153797 -0.002945342 0.003662098 0.004733209 -0.001869028 -0.004721416 -0.006089481 0.003361098 -0.001081996 -0.002835217 0.007824868 -0.005615162 0.001123196 0.002788078 -0.002413001 -0.000962878 -0.006146414 0.003537076 0.005612598 0.001958583 0.028340107 0.007635908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -981.241431003762 -981.241443204952 -0.000012201191 -981.241443044740 0.000000160212 -981.241443253577 -0.000000208837 -981.241443263624 -0.000000010047 -981.241443266385 -0.000000002760 -981.241443266430 -0.000000000045 -981.241443266430 0.000000000000 -981.241443266411 0.000000000019 -981.241443266 9 9.762428276197e+02 -5.923096692532e+03 2.147712725253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367662. IVT= 247712 IEndB= 247712 NGot= 2818572288 MDV= 2108602927 LenX= 2108602927 LenY= 2108527410 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S 1.13237 0.85944 0.94135 0.94222 1.11915 1.05153 1.25754 0.41041 0.29892 0.46870 1.13241 0.85927 0.94932 0.90451 1.08017 1.09513 1.23742 0.29801 0.28227 0.45414 1.13250 0.85916 0.97050 0.87361 1.17828 1.17752 1.02633 0.33670 0.35114 0.35211 1.15965 0.83046 0.87579 0.75428 0.94216 0.96823 1.03895 0.04551 0.13972 0.28113 1.17457 0.81397 0.74806 0.45952 0.82475 0.78769 0.85839 0.03095 0.01464 -0.02000 1.17430 0.81413 0.72508 0.63384 0.88848 0.88582 0.88470 0.13001 0.13092 0.15260 1.17427 0.81420 0.72190 0.63247 0.87578 0.90433 0.88256 0.09578 0.13849 0.14457 1.17430 0.81420 0.72339 0.62597 0.87822 0.89771 0.87673 0.10392 0.14403 0.15209 1.17431 0.81422 0.72380 0.64152 0.84311 0.91452 0.89159 0.07066 0.15147 0.16816 1.17426 0.81425 0.72653 0.69268 0.90738 0.90665 0.89346 0.20781 0.23051 0.17310 1.17425 0.81429 0.72526 0.70189 0.90637 0.91112 0.89543 0.20999 0.20822 0.20091 1.17427 0.81418 0.72650 0.65004 0.87921 0.87835 0.91893 0.09598 0.14455 0.16282 1.17455 0.81403 0.77912 0.48416 0.80550 0.85778 0.86330 0.09938 0.12220 0.20965 1.17441 0.81386 0.76679 0.39720 0.92053 0.87024 0.77612 -0.03233 -0.03693 0.18999 1.17431 0.81387 0.74694 0.48140 0.87592 0.90997 0.82942 -0.01766 -0.14820 0.23383 1.17437 0.81406 0.75217 0.54379 0.89461 0.94304 0.78139 0.06144 0.16504 0.24127 1.17441 0.81397 0.75547 0.56679 0.91796 0.94390 0.74055 0.01265 0.17316 0.22370 1.17444 0.81414 0.75887 0.52123 0.93344 0.91522 0.74802 0.14891 -0.04005 0.23492 1.17438 0.81417 0.75156 0.53321 0.91474 0.92399 0.77648 0.04909 0.06741 0.24498 1.17460 0.81378 0.79964 0.26305 0.90173 0.78696 0.76119 0.07971 0.09163 0.15434 1.17443 0.81418 0.75000 0.60998 0.71128 0.91870 0.94558 0.06195 0.07980 0.16937 1.17422 0.81435 0.72645 0.67971 0.92244 0.87202 0.92332 0.20905 0.13657 0.21722 0.51335 0.29213 0.51180 0.28087 0.50978 0.24605 0.51566 0.29085 0.51440 0.29921 0.51635 0.27994 0.51479 0.28464 0.51024 0.23823 0.50930 0.27858 0.51061 0.28780 0.50902 0.25612 0.50911 0.27659 0.51063 0.29042 0.51011 0.23473 0.51015 0.29980 0.51032 0.25780 0.49107 0.17982 0.51525 0.25809 0.51296 0.23589 0.51201 0.21660 0.51569 0.25416 0.51557 0.25396 0.50832 0.21660 0.51382 0.26845 0.50782 0.28667 0.50908 0.26276 0.50957 0.26903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.481635 -0.292652 -0.257859 -0.035877 0.307468 -0.419876 -0.384354 -0.390574 -0.393364 -0.726625 -0.747718 -0.444839 -0.209694 0.160122 0.100201 -0.371175 -0.322573 -0.209132 -0.250015 0.173392 -0.235284 -0.675346 0.194516 0.207334 0.244171 0.193493 0.186389 0.203714 0.200577 0.251531 0.212122 0.201585 0.234859 0.214293 0.198947 0.255163 0.190040 0.231878 0.329109 0.226656 0.251153 0.271390 0.230154 0.230470 0.275077 0.217724 0.205506 0.228160 0.221396 0.00000 -1.21335454e+00 4.24873131e-01 -6.55692034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0840 1.0799 -1.6666 3.6681 -108.9770 -122.7166 -136.6239 -1.1856 -5.1372 5.7137 13.7955 0.0559 -13.8514 -1.1856 -5.1372 5.7137 46.1098 16.7787 31.8150 8.3841 33.5852 -4.1786 8.3549 3.2207 14.3586 -5.3149 -8142.4373 -2986.7925 -516.7117 -34.0763 -223.7399 22.4845 8.0769 -74.3210 -13.7043 -1913.9399 -1684.5969 -600.2954 39.7748 -68.5367 7.0622 0 -981.2414433 3.503E-9 2.748E-5 10.2565845,0.0415597,-10.2981442,-0.8814833,-3.8193883,4.24798 C01 [X(C18H27N1O3)] -1.2133545 0.4248731 -0.655692 @ -0.000006990 0.000016087 0.000018110 0.000052569 0.000029769 -0.000041262 0.000028097 0.000025398 -0.000026083 0.000020684 -0.000131535 0.000123772 -0.000031373 -0.000036187 -0.000012790 0.000005779 -0.000007915 0.000007577 -0.000011170 0.000021634 -0.000022956 0.000012100 -0.000000880 0.000014539 -0.000014175 -0.000000099 0.000001127 0.000000366 -0.000002932 0.000010439 0.000014960 0.000005971 -0.000013240 0.000004939 0.000024685 -0.000007189 -0.000042433 -0.000002261 -0.000045547 0.000023950 0.000179796 -0.000079038 0.000014393 -0.000033520 0.000004024 -0.000036589 -0.000032497 0.000011295 -0.000000874 0.000013169 -0.000003841 0.000014029 0.000015216 -0.000001711 -0.000006411 -0.000012796 0.000002149 -0.000029079 -0.000067957 0.000057933 -0.000067219 0.000005326 0.000030576 0.000003893 -0.000020908 0.000000809 0.000004647 -0.000002989 -0.000003983 0.000000580 -0.000001312 -0.000000876 0.000000958 -0.000003701 -0.000003511 0.000003003 -0.000007616 0.000001434 -0.000006945 0.000000944 -0.000003883 0.000004846 -0.000008333 -0.000010073 0.000012231 0.000000726 -0.000000261 -0.000007419 -0.000002452 0.000003855 0.000004598 0.000000992 -0.000000186 -0.000001525 -0.000000244 -0.000005363 0.000003177 0.000001078 -0.000000595 -0.000001286 -0.000000122 0.000000582 -0.000003700 0.000000063 0.000002674 -0.000001760 0.000000140 -0.000000345 -0.000000891 0.000004517 -0.000002861 0.000003899 -0.000002727 -0.000007433 -0.000002872 -0.000006478 -0.000003753 0.000009250 0.000005551 0.000003628 0.000006047 0.000005928 0.000000309 0.000003099 -0.000000319 0.000003062 -0.000002260 0.000001142 0.000000360 -0.000001179 0.000004190 0.000004180 0.000019847 0.000006687 -0.000000537 0.000005133 0.000003423 -0.000008920 0.000002212 0.000006878 -0.000000477 -0.000003623 0.000004140 0.000001794 0.000000488 0.000002328 0.000002486 278.1974999999998 AuxInfo=1/0/N:22,10,11,21,8,9,19,18,7,12,17,16,6,13,15,14,20,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:49OOO1N2CCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s5;s5;s9;s4s12;s4;s14;s14;s15;s16;s17s18;s2s3s15;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s13;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000105646 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,10,11,21,8,9,19,18,7,12,17,16,6,13,15,14,20,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:49OOO1N2CCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s5;s5;s9;s4s12;s4;s14;s14;s15;s16;s17s18;s2s3s15;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s13;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23164.inp" -scrdir="/scratch/" chk=000105646-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 000105646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000035 0.049343 0.015399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.888718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1817.8997235180 274 636 274 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,10,11,21,8,9,19,18,7,12,17,16,6,13,15,14,20,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:49OOO1N2CCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s5;s5;s9;s4s12;s4;s14;s14;s15;s16;s17s18;s2s3s15;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s13;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.674859 0.000000 4.538189 2.322882 0.000000 7.076484 4.380809 2.910411 0.000000 1.497905 5.832284 5.345278 7.529772 0.000000 2.405995 5.499736 4.696377 6.422152 1.547614 0.000000 3.007228 5.149187 3.747753 5.336805 2.613619 1.545341 0.000000 4.243821 5.064623 3.479014 4.223750 3.954550 2.563449 1.545227 0.000000 5.289501 5.350708 3.280531 3.414564 5.171962 3.947694 2.572851 1.547080 0.000000 2.471198 6.697754 6.586862 8.696246 1.545068 2.541829 3.956307 5.092713 6.465429 0.000000 2.478702 6.852156 6.041500 8.237265 1.544689 2.576829 3.076130 4.588887 5.528760 2.547300 0.000000 6.531198 5.607159 3.673455 2.457722 6.496597 5.165504 3.971444 2.610662 1.562741 7.677626 7.014117 0.000000 6.443013 4.517744 2.950733 1.298820 6.688186 5.438560 4.425276 3.130086 2.522443 7.792499 7.442747 1.507120 0.000000 7.312508 3.738546 3.037668 1.414282 7.979645 7.002246 6.098413 5.121976 4.582882 9.048500 8.830818 3.777796 2.383661 0.000000 6.487050 2.396330 2.464505 2.519987 7.358899 6.593502 5.867591 5.180637 4.944403 8.359677 8.294200 4.542467 3.157655 1.439435 0.000000 8.698284 4.853231 4.437741 2.420909 9.368112 8.355202 7.474393 6.406397 5.804351 10.389141 10.246211 4.765016 3.438325 1.423700 2.465114 0.000000 7.302895 2.729330 3.683071 3.790425 8.309062 7.668674 7.099435 6.490561 6.356028 9.181917 9.325875 5.924165 4.488923 2.465209 1.424239 2.813320 0.000000 9.298707 5.013111 5.200128 3.724947 10.106546 9.203481 8.453928 7.485968 7.029980 11.035573 11.072651 6.085876 4.682660 2.464840 2.847109 1.405692 2.437371 0.000000 8.677073 4.130262 4.900490 4.267175 9.632743 8.901305 8.294261 7.526901 7.271559 10.485791 10.659600 6.583523 5.115833 2.855177 2.470101 2.447115 1.405630 1.417802 0.000000 5.056793 1.402243 1.258385 3.028708 6.003486 5.393296 4.698684 4.329204 4.290602 7.064811 6.894612 4.378987 3.273539 2.568350 1.494587 3.851619 2.513714 4.338698 3.818494 0.000000 3.433328 1.497339 2.722538 5.375147 4.760520 4.778469 4.607413 4.974777 5.466515 5.619753 5.709154 6.110073 5.309993 5.006937 3.776524 6.232824 4.210155 6.487456 5.612345 2.454570 0.000000 3.898961 2.422873 4.211961 6.700183 5.293576 5.573602 5.750167 6.210991 6.881057 5.793929 6.344772 7.503102 6.628177 6.153628 4.807020 7.244743 4.858621 7.261942 6.183016 3.723976 1.525155 0.000000 3.371987 6.512458 5.630485 7.037064 2.169472 1.108564 2.190139 2.921875 4.324175 2.711895 2.900071 5.479728 5.938462 7.723096 7.445720 9.030444 8.552267 9.938314 9.726602 6.339257 5.861303 6.613296 0.000000 2.552091 4.908536 4.459390 6.108585 2.149500 1.108696 2.174209 2.677896 4.158275 2.747064 3.500675 5.127049 5.126313 6.523016 6.035676 7.827096 7.008958 8.576691 8.215982 4.921911 4.327470 5.005745 1.780235 0.000000 2.583415 4.392888 2.999753 5.079922 2.748312 2.174387 1.106307 2.165547 2.800200 4.214262 3.176940 4.176118 4.395587 5.701120 5.305184 7.117141 6.490090 8.018006 7.750494 4.001684 3.743456 4.972499 3.087983 2.606032 0.000000 3.623125 6.109844 4.508839 5.945291 2.987933 2.192861 1.109231 2.183632 2.793467 4.347426 2.890777 4.309591 5.055845 6.851020 6.732703 8.210402 8.014421 9.268484 9.186643 5.580276 5.512641 6.675066 2.472131 3.089778 1.784114 0.000000 4.893818 6.005217 4.537084 4.881533 4.307108 2.791801 2.194325 1.111256 2.190130 5.231671 4.927310 2.939600 3.658671 5.838820 6.022037 7.021659 7.307622 8.131553 8.261471 5.298964 5.939908 7.079412 2.717104 2.918239 3.093674 2.571560 0.000000 4.147584 4.252010 3.021394 3.808323 4.115745 2.771488 2.155510 1.107772 2.185809 5.113008 5.048759 2.770916 2.727135 4.467626 4.394102 5.745472 5.622855 6.713028 6.664671 3.604057 4.331560 5.496238 3.294822 2.432227 2.470363 3.079106 1.778915 0.000000 5.806553 6.386829 4.255062 4.294289 5.483177 4.308128 2.909314 2.183720 1.108371 6.792727 5.571400 2.180672 3.461459 5.555171 5.996900 6.710836 7.416319 7.988707 8.302213 5.336601 6.389192 7.803298 4.493271 4.741362 3.296689 2.693062 2.473828 3.093625 0.000000 5.009119 4.776400 2.537701 3.232936 5.157975 4.177362 2.707872 2.174747 1.104770 6.564676 5.440320 2.175732 2.707000 4.277760 4.482372 5.573296 5.882074 6.735266 6.872070 3.693357 4.843399 6.327391 4.773726 4.405506 2.484253 2.957802 3.090933 2.599273 1.785486 0.000000 3.445285 7.604621 7.312952 9.202769 2.200680 2.835388 4.271089 5.324573 6.723013 1.105764 2.827909 7.928180 8.199345 9.668902 9.100922 10.995591 9.991901 11.717301 11.258617 7.856711 6.607070 6.852150 2.549436 3.180337 4.761232 4.487174 5.244631 5.477840 6.917225 6.969666 0.000000 2.752828 7.145871 7.200163 9.510586 2.201605 3.513004 4.799602 6.046908 7.346509 1.107395 2.793797 8.610084 8.685151 9.794122 9.000987 11.145697 9.742686 11.726469 11.082476 7.648710 5.922464 5.904845 3.756660 3.740928 4.889345 5.119214 6.267463 6.062466 7.662270 7.333213 1.786993 0.000000 2.700351 6.276619 6.449861 8.464086 2.186898 2.756748 4.231458 5.122997 6.574057 1.104370 3.506124 7.623420 7.562268 8.692045 7.953070 9.975437 8.673971 10.533806 9.939336 6.747795 5.316107 5.343242 2.996477 2.499928 4.469596 4.845028 5.249871 4.917030 7.045615 6.708425 1.793135 1.791112 0.000000 3.448014 7.717930 6.756381 8.692325 2.199124 2.834283 3.374343 4.763072 5.718063 2.860421 1.105634 7.192217 7.793864 9.404546 8.994197 10.802255 10.092073 11.706530 11.387247 7.656337 6.665984 7.337442 2.724376 3.852243 3.778141 2.951438 4.868634 5.364499 5.592102 5.807260 2.696566 3.222068 3.867511 0.000000 2.792141 7.341036 6.749658 9.128583 2.197251 3.536438 4.115423 5.641148 6.555523 2.753717 1.107632 8.044213 8.401261 9.634884 8.986389 11.054554 9.928040 11.807024 11.296052 7.539046 6.059503 6.497649 3.874207 4.330864 4.057226 3.958575 6.016238 6.026884 6.614456 6.374160 3.112604 2.539916 3.769071 1.786243 0.000000 2.685472 6.543725 5.469954 7.669403 2.191757 2.852811 2.760306 4.286518 4.954423 3.506284 1.102808 6.490127 6.972780 8.320026 7.842460 9.739588 8.932015 10.612504 10.253424 6.441882 5.452767 6.288345 3.338373 3.809587 2.650441 2.408686 4.783748 4.844053 4.944804 4.724218 3.860202 3.779150 4.348673 1.791037 1.790629 0.000000 6.989325 6.345223 4.595865 3.250440 6.763974 5.311971 4.310600 2.819958 2.194518 7.806052 7.332791 1.108894 2.154073 4.485813 5.295696 5.329336 6.616706 6.632755 7.197141 5.204050 6.843617 8.155866 5.420674 5.236552 4.754675 4.615338 2.715133 3.003544 2.556705 3.090752 7.926046 8.809181 7.711600 7.374358 8.405402 6.930408 0.000000 7.342174 6.232270 4.165199 2.571386 7.343651 6.081033 4.762813 3.548172 2.196852 8.603822 7.709802 1.104249 2.135084 3.985452 4.935465 4.806268 6.298542 6.190774 6.836929 4.906920 6.782600 8.231503 6.397061 6.134831 4.873917 4.934913 3.884563 3.815480 2.457743 2.536754 8.853933 9.501656 8.615961 7.878704 8.722275 7.072943 1.798243 0.000000 0.991825 5.197505 5.242586 7.912825 2.037546 3.279592 3.887246 5.197142 6.173553 2.676135 2.612111 7.451024 7.352906 8.088098 7.177272 9.466358 7.899022 10.000492 9.293940 5.719611 3.809742 4.019332 4.145168 3.482609 3.399487 4.358084 5.846631 5.129592 6.640382 5.813256 3.692018 2.538795 3.028682 3.656607 2.509009 2.883115 7.946422 8.218471 0.000000 6.060936 4.163062 3.077106 2.098253 6.298902 5.024378 4.297882 3.002129 2.966538 7.240981 7.248507 2.240218 1.110711 2.648737 3.093175 3.690592 4.300635 4.737893 4.994275 3.153864 4.965734 6.137348 5.513141 4.516722 4.344627 5.098582 3.438985 2.269346 3.979662 3.262900 7.655473 8.157934 6.880817 7.610164 8.191288 6.930893 2.526265 3.111085 6.997034 0.000000 9.401684 5.831723 5.117896 2.594646 9.953506 8.840514 7.876010 6.686598 5.928350 11.008294 10.767564 4.691110 3.572000 2.163013 3.446406 1.094482 3.907580 2.181508 3.445913 4.724374 7.155611 8.239631 9.427737 8.372976 7.616061 8.522660 7.198047 6.139482 6.721536 5.807779 11.538830 11.817796 10.633211 11.242546 11.632783 10.229983 5.153979 4.555310 10.208841 3.992184 0.000000 6.979820 2.320412 3.911841 4.674545 8.112507 7.656099 7.234027 6.830097 6.861333 8.899747 9.161987 6.635894 5.250208 3.445926 2.163088 3.906290 1.093181 3.434594 2.175501 2.680091 3.696204 4.069638 8.599703 6.967410 6.545937 8.185261 7.688122 5.934968 7.931223 6.326496 9.783827 9.358864 8.363015 10.002027 9.660612 8.824285 7.342027 7.085901 7.473729 4.960380 5.000383 0.000000 10.386689 6.077594 6.278055 4.588428 11.177582 10.241549 9.487815 8.459805 7.956072 12.087494 12.149873 6.900480 5.551134 3.452264 3.942924 2.167875 3.433065 1.095844 2.185211 5.434173 7.559178 8.277120 10.943513 9.601179 9.082696 10.285830 9.049974 7.699650 8.876404 7.704359 12.751550 12.790974 11.562309 12.765189 12.895435 11.687226 7.375527 6.924490 11.091230 5.631144 2.511234 4.346192 0.000000 9.377814 4.748157 5.830474 5.361822 10.403782 9.752276 9.231069 8.522078 8.331322 11.180182 11.470713 7.668881 6.192768 3.950002 3.458910 3.440762 2.172747 2.186957 1.094828 4.685380 6.185468 6.531401 10.597401 9.020226 8.656762 10.151676 9.255185 7.622581 9.372173 7.913881 11.991314 11.722106 10.582135 12.237622 12.050313 11.099050 8.262448 7.931135 9.934531 6.011275 4.355485 2.511319 2.524478 0.000000 2.539024 2.136157 2.611784 5.258784 3.744544 3.677432 3.598644 4.064578 4.760244 4.658554 4.777262 5.554048 4.937981 5.140743 4.101923 6.460888 4.789725 6.898237 6.178176 2.694670 1.103410 2.194883 4.758126 3.244293 2.827131 4.545864 4.984527 3.473891 5.643557 4.269200 5.598167 5.079019 4.391263 5.679231 5.234201 4.588469 6.198878 6.323000 3.121673 4.533225 7.292555 4.446190 7.985219 6.853332 0.000000 3.662453 2.118270 2.725605 5.536922 5.028610 5.169640 4.779544 5.279175 5.545306 6.054487 5.705056 6.289470 5.607514 5.250755 4.088257 6.486957 4.574898 6.787824 5.956775 2.733581 1.105785 2.200182 6.275336 4.933947 3.765563 5.529221 6.322853 4.818429 6.376620 4.748291 7.042289 6.269215 5.931923 6.707634 5.989422 5.276768 7.137842 6.822499 3.898187 5.471509 7.375550 4.099713 7.855334 6.543214 1.786328 0.000000 3.449843 3.394173 4.845752 7.511837 4.884545 5.465426 5.792600 6.505738 7.266509 5.279957 5.830908 8.073158 7.352902 7.091721 5.789194 8.245921 5.931052 8.326986 7.270272 4.582294 2.161102 1.105302 6.489654 5.027615 5.017600 6.628200 7.347851 5.917540 8.096634 6.709382 6.376180 5.208181 4.934560 6.861792 5.816933 5.855961 8.713025 8.812855 3.319777 6.881959 9.213867 5.154513 9.354151 7.623969 2.531193 2.548271 0.000000 4.160517 2.678414 4.600540 6.808899 5.396136 5.548760 5.913766 6.235507 7.058022 5.683257 6.635491 7.570553 6.629568 6.215507 4.901577 7.241844 4.877988 7.208592 6.128810 3.984035 2.177071 1.103543 6.505106 4.801779 5.301153 6.919773 6.987857 5.403358 8.022546 6.656280 6.693886 5.875454 5.042326 7.549209 6.846015 6.715962 8.100851 8.389936 4.390025 5.975514 8.234536 4.109485 8.191534 6.437601 2.544725 3.113434 1.788353 0.000000 4.923178 2.681340 4.681072 7.046061 6.352651 6.636142 6.704963 7.098834 7.623125 6.869494 7.328222 8.142419 7.161151 6.328260 4.911248 7.287541 4.688699 7.125446 5.927207 4.028582 2.184564 1.103940 7.688687 6.077554 5.861690 7.607722 8.009165 6.364757 8.566496 6.986161 7.937700 6.921678 6.425133 8.348022 7.432205 7.201678 8.857070 8.789892 4.963533 6.733953 8.330647 3.752143 8.087431 6.126865 3.114427 2.552811 1.792744 1.791730 0.000000 C18H27NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,10,11,21,8,9,19,18,7,12,17,16,6,13,15,14,20,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:49OOO1N2CCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s5;s5;s9;s4s12;s4;s14;s14;s15;s16;s17s18;s2s3s15;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s13;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4172954 0.1461084 0.1141917 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= 17391 NPrTT= 87279 LenC2= 14879 LenP2D= 45410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.75D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -980.727644020515 -980.900455533350 -0.172811512835 -981.016474599698 -0.116019066349 -979.938759809101 1.077714790597 -981.138535286439 -1.199775477338 -981.224685150212 -0.086149863772 -981.239996261691 -0.015311111479 -981.241183168039 -0.001186906348 -981.241326570970 -0.000143402931 -981.241347449653 -0.000020878683 -981.241448555506 -0.000101105853 -981.241445378539 0.000003176967 -981.241449371265 -0.000003992726 -981.241449309772 0.000000061492 -981.241449402324 -0.000000092551 -981.241449407685 -0.000000005361 -981.241449408102 -0.000000000418 -981.241449408167 -0.000000000064 -981.241449408148 0.000000000018 -981.241449408 19 9.762427848016e+02 -5.923096676083e+03 2.147712718355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368122. IVT= 248172 IEndB= 248172 NGot= 2818572288 MDV= 2108602467 LenX= 2108602467 LenY= 2108526950 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134234. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.25D+02 1.20D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.37D+02 1.95D+00. 147 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.69D-01 5.77D-02. 147 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.26D-04 7.62D-04. 72 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.26D-08 9.17D-06. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.27D-12 8.41D-08. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 5.56D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 666 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.458 -7.600 237.722 -13.124 3.976 142.691 448.320 -33.699 432.252 -31.132 17.540 251.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4035.600S Fri Aug 4 10:17:28 2017 -18.79010 -18.75485 -18.74463 -14.00000 -10.01774 -9.95863 -9.94754 -9.94611 -9.93878 -9.92233 -9.91118 -9.90758 -9.90427 -9.90351 -9.89336 -9.88704 -9.88702 -9.88589 -9.88581 -9.88280 -9.88006 -9.87570 -0.99142 -0.91987 -0.91300 -0.85793 -0.77409 -0.72858 -0.71298 -0.70427 -0.68459 -0.67658 -0.66089 -0.62476 -0.61790 -0.59230 -0.56678 -0.55333 -0.53951 -0.51903 -0.50510 -0.49914 -0.48345 -0.46941 -0.45007 -0.43643 -0.42160 -0.41771 -0.41117 -0.40743 -0.40376 -0.38883 -0.38727 -0.38323 -0.37822 -0.36794 -0.36349 -0.35636 -0.35441 -0.34671 -0.34311 -0.33913 -0.33721 -0.32776 -0.32055 -0.31763 -0.31457 -0.31342 -0.30547 -0.29563 -0.29062 -0.28800 -0.28149 -0.27370 -0.27130 -0.26545 -0.25796 -0.24363 -0.23749 -0.22816 -0.21672 -0.21051 -0.18588 -0.07638 -0.05535 -0.02044 0.00866 0.03550 0.06675 0.08496 0.09027 0.09925 0.10428 0.10649 0.10940 0.11149 0.11421 0.11787 0.12265 0.12762 0.12979 0.13781 0.13946 0.14572 0.14967 0.15342 0.15581 0.16058 0.16516 0.17054 0.17374 0.17492 0.18066 0.18274 0.18508 0.18813 0.19306 0.19937 0.20197 0.20429 0.20584 0.21004 0.21502 0.21774 0.22413 0.23354 0.23697 0.24241 0.25312 0.25609 0.25868 0.26418 0.27007 0.27296 0.27473 0.27540 0.28141 0.28438 0.29031 0.30312 0.30773 0.31217 0.31517 0.31846 0.32721 0.32995 0.34126 0.34822 0.35107 0.35609 0.36318 0.36874 0.36988 0.37406 0.38012 0.38197 0.38788 0.38962 0.39435 0.40293 0.40625 0.41165 0.41993 0.42726 0.43502 0.43697 0.44835 0.45130 0.45533 0.47435 0.47670 0.48283 0.49502 0.50356 0.51006 0.51694 0.51730 0.52943 0.53364 0.55102 0.56307 0.56493 0.57259 0.57891 0.60940 0.62213 0.63101 0.64533 0.67909 0.69257 0.70119 0.70850 0.74778 0.75663 0.77151 0.78725 0.79427 0.82204 0.83266 0.84290 0.86215 0.87166 0.87750 0.88310 0.89644 0.91823 0.92215 0.92546 0.93748 0.94700 0.95817 0.96439 0.97914 0.98911 1.00559 1.00942 1.02293 1.03093 1.03945 1.04984 1.05695 1.07189 1.07381 1.08942 1.09875 1.10847 1.12049 1.12247 1.13125 1.14179 1.16694 1.16850 1.18022 1.20392 1.22117 1.24019 1.24657 1.25297 1.26045 1.27671 1.28117 1.30263 1.32536 1.34478 1.35245 1.40707 1.45049 1.49184 1.53484 1.72787 1.73981 1.78780 22.29960 22.46336 22.49924 22.51535 22.51749 22.57755 22.58010 22.59454 22.62685 22.62964 22.63745 22.64306 22.66584 22.67866 22.68985 22.69199 22.70825 22.77679 31.54387 41.52590 41.53416 41.58956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.481652 -0.292626 -0.257838 -0.035919 0.307541 -0.419866 -0.384326 -0.390578 -0.393408 -0.726579 -0.747784 -0.444816 -0.209643 0.160167 0.100149 -0.371191 -0.322522 -0.209130 -0.250026 0.173346 -0.235277 -0.675358 0.194506 0.207325 0.244163 0.193477 0.186387 0.203714 0.200586 0.251543 0.212114 0.201574 0.234849 0.214300 0.198950 0.255162 0.190030 0.231870 0.329108 0.226646 0.251155 0.271371 0.230154 0.230477 0.275081 0.217726 0.205504 0.228162 0.221401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.152544 -0.292626 -0.257838 -0.035919 0.307541 -0.018035 0.053314 -0.000476 0.058720 -0.078042 -0.079372 -0.022916 0.017003 0.160167 0.100149 -0.120036 -0.051151 0.021024 -0.019549 0.173346 0.257530 -0.020291 0.00000 1.23230576e+00 3.91167044e-01 6.41134428e-01 2.84458062e+02 -7.59991199e+00 2.37722315e+02 -1.31236956e+01 3.97638541e+00 1.42691286e+02 -6.7086 -0.0006 -0.0004 0.0000 2.8627 7.7235 15.4029 23.2211 31.8866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2472 22.4818 31.8566 41.0047 55.4124 61.7327 68.2118 83.3382 94.6120 105.4834 114.5091 115.6257 127.7377 160.7545 181.3398 192.2874 215.0185 234.1525 251.6281 253.1783 256.1806 284.6439 287.5588 298.0002 320.4325 329.6340 346.4730 367.4572 376.9345 403.5986 422.1049 434.0640 459.6297 476.9885 515.8062 540.7248 553.7159 593.0167 649.1798 683.0787 719.5207 734.5562 746.8892 762.9777 771.6266 775.5930 798.2415 807.6115 840.1725 852.8859 868.2426 876.0095 901.3469 911.1930 919.5125 939.9268 967.5073 977.4358 989.9676 990.7318 1014.7877 1025.6070 1034.1952 1039.4689 1046.1937 1067.0859 1079.2700 1095.9998 1111.3843 1111.6605 1124.1562 1130.3103 1135.5512 1171.5185 1178.4044 1192.5288 1206.2757 1217.4915 1224.6388 1250.1552 1254.3148 1264.1767 1268.0888 1288.2056 1298.2862 1309.1254 1317.8562 1333.6690 1355.1872 1357.5737 1360.0394 1370.2899 1374.4566 1377.2214 1390.4145 1397.8963 1429.4748 1444.2610 1453.8678 1459.7199 1460.7841 1462.0780 1462.4802 1466.0201 1467.4674 1473.9760 1475.6777 1482.5164 1483.9542 1489.4943 1557.7123 1595.0412 1613.3217 1672.9741 2951.8877 2955.8322 2967.7410 2969.9201 2972.6107 2977.0032 2978.7045 2985.4625 2993.4643 3011.4360 3013.1663 3023.6464 3052.9858 3058.7979 3063.3068 3067.0710 3071.5829 3077.2355 3086.3663 3090.3438 3096.0813 3106.4690 3131.8175 3150.7823 3164.6269 3179.6268 3545.0288 3.9697 3.4418 5.4328 4.2507 3.7862 3.5348 4.6003 4.5495 2.4609 2.6160 3.1819 2.4288 2.2672 2.4951 2.8231 3.1246 1.0722 2.8704 1.3848 1.6973 1.8421 1.2883 2.5326 3.8475 2.6300 3.4391 3.0263 3.0185 3.7732 2.3265 3.7333 3.3003 2.7343 4.0548 3.3702 3.3973 3.7573 4.7081 6.5957 4.6126 1.2668 3.2556 1.9488 2.0084 2.9270 1.6299 2.6176 1.3212 2.5776 2.5728 2.2290 1.4741 2.2651 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