Gaussian 09 GINC-KIMIK2081 CBGUSER 000026892 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:20,8,9,17,18,19,16,14,15,11,12,5,7,10,4,13,6,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,19.1/rA:48NN1CCCC3CCCC2C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s4;s2s3;s6;s6;;s11s13;s12s13;s13;s1;s1;s16;s19;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15926.inp" -scrdir="/scratch/" chk=000026892.chk nprocshared=4 mem=3GB #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 000026892 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 14 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 1 14.0030740 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 1.0078250 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 17 18 10 4 5 6 10 8 9 21 7 22 23 11 12 24 25 26 27 28 29 30 31 14 32 15 33 14 15 16 34 35 19 36 37 38 39 40 41 42 43 20 44 45 46 47 48 1.4606 1.463 1.4632 1.1611 1.588 1.5712 1.547 1.4916 1.5388 1.5405 1.0978 1.5386 1.0979 1.0939 1.3679 1.3678 1.0967 1.096 1.0942 1.0962 1.0936 1.0959 1.0947 1.0939 1.3949 1.084 1.395 1.0823 1.3949 1.3948 1.4912 1.0868 1.0869 1.5351 1.0979 1.0979 1.0941 1.0972 1.0962 1.0958 1.0961 1.0957 1.5205 1.0969 1.0969 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 7 7 22 3 3 11 1 1 1 5 5 24 4 4 4 26 26 27 4 4 4 29 29 30 6 6 14 6 6 15 14 14 15 11 11 13 12 12 13 13 13 13 19 19 36 1 1 1 38 38 39 1 1 1 41 41 42 16 16 16 20 20 44 19 19 19 46 46 47 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 18 5 6 10 6 10 10 8 9 21 9 21 21 7 22 23 22 23 23 11 12 12 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 15 16 16 13 34 34 13 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 110.534 110.5178 110.3869 109.9977 108.991 108.3972 109.5683 106.8394 113.0081 114.2751 113.2092 108.8368 108.386 105.2288 106.3126 115.0795 109.5068 107.4244 106.5362 111.6252 106.3259 117.9797 117.9804 124.0399 109.9658 110.6447 108.9092 110.5535 109.3929 107.3141 112.0582 110.4779 111.6457 107.4194 108.6112 106.3764 110.3936 111.7866 111.8853 107.4158 106.8408 108.2893 117.9832 123.4254 118.5902 117.977 125.1001 116.9229 119.9956 120.0011 120.0032 120.0004 119.3012 120.698 120.0038 119.3306 120.6655 112.2592 109.6224 109.7664 109.7578 109.7377 105.4738 112.0184 110.3155 112.6518 104.4933 109.5497 107.4005 110.6015 112.1749 110.62 108.3597 106.4922 108.3894 111.9668 109.9443 109.9789 109.1218 108.9582 106.7234 110.9643 110.942 110.2901 108.3181 108.1146 108.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 2 2 10 10 3 3 18 18 -1 -2 179.802 estimate D2E/DX2|estimate D2E/DX2 179.1576 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 17 17 17 18 18 18 7 7 7 18 18 18 7 7 7 17 17 17 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 5 5 10 10 3 3 3 9 9 9 21 21 21 3 3 3 8 8 8 21 21 21 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 11 11 6 6 32 32 6 6 33 33 15 15 16 16 14 14 16 16 14 14 14 15 15 15 13 13 13 36 36 36 37 37 37 16 16 16 44 44 44 45 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 7 7 7 7 7 7 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 24 25 5 24 25 38 39 40 38 39 40 41 42 43 41 42 43 8 9 21 8 9 21 8 9 21 7 22 23 7 22 23 7 22 23 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 24 25 1 24 25 1 24 25 14 32 14 32 15 33 15 33 13 34 13 34 13 35 13 35 11 34 11 34 12 35 12 35 19 36 37 19 36 37 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48 59.2988 -63.1157 179.1586 -178.1968 59.3887 -58.337 -75.036 169.0145 49.0119 162.3831 46.4336 -73.569 58.8641 -62.2397 176.6055 -178.5455 60.3507 -60.8041 54.0151 178.7556 -63.2631 174.1596 -61.0999 56.8814 -62.4673 62.2732 -179.7455 -178.271 -58.3258 56.7452 61.9347 -178.1201 -63.049 -60.8164 59.1289 174.1999 -59.4239 120.6152 60.9851 -118.9758 179.9951 0.0342 57.4473 177.1909 -64.6449 -69.8156 49.928 168.0922 176.7784 -63.478 54.6862 176.2186 -64.278 57.3742 -55.909 63.5944 -174.7534 56.7775 176.281 -62.0669 179.7952 -57.7363 60.2297 58.2257 -179.3058 -61.3397 -57.4407 65.0277 -177.0062 -179.9781 -0.3791 -0.0197 179.5793 179.9783 0.008 0.0199 -179.9503 0.0094 179.8061 -179.6094 0.1873 -0.0099 -179.8864 179.9628 0.0863 -0.0006 -179.7944 179.9791 0.1853 0.0009 179.8757 -179.9789 -0.104 -89.9808 32.2757 147.6862 89.9989 -147.7446 -32.3341 178.5904 -59.935 57.2996 56.4109 177.8855 -64.8799 -59.0603 62.4143 179.6489 -60.2944 60.1705 179.9275 177.7587 -61.7764 57.9806 61.5832 -177.9519 -58.1949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 13816 LenP2D= 43230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.96D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00224 0.00248 0.00297 0.00315 0.00354 0.00391 0.00451 0.00496 0.00519 0.00861 0.00884 0.01632 0.01882 0.02142 0.02157 0.02162 0.02231 0.02322 0.02381 0.02467 0.02507 0.03245 0.03546 0.03588 0.04148 0.04488 0.04633 0.04850 0.04864 0.05067 0.05287 0.05298 0.05344 0.05482 0.05539 0.05548 0.05566 0.05585 0.05596 0.06725 0.07048 0.07059 0.07180 0.07473 0.07521 0.07742 0.08303 0.08404 0.08678 0.09302 0.09364 0.12192 0.12392 0.12747 0.12870 0.14807 0.15890 0.15928 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16011 0.16028 0.16031 0.16057 0.16107 0.16195 0.17555 0.17741 0.17862 0.19097 0.20772 0.21357 0.21816 0.21996 0.22005 0.22125 0.22916 0.23599 0.23969 0.24915 0.25777 0.26330 0.27017 0.28423 0.28498 0.28682 0.28827 0.29538 0.30421 0.33018 0.33412 0.33726 0.33907 0.33918 0.33926 0.33968 0.34008 0.34027 0.34044 0.34095 0.34102 0.34117 0.34145 0.34151 0.34157 0.34214 0.34281 0.34282 0.34290 0.34307 0.34339 0.34406 0.34481 0.34534 0.34754 0.35179 0.35193 0.35488 0.35710 0.36343 0.36830 0.38310 0.42415 0.43879 0.46081 0.46427 0.48869 0.51065 1.22444 RFO step: Lambda=-3.28881411D-08. 1 2 0.00093663 0.00000064 0.00000043 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.80510 2.79183 2.79297 2.25529 3.01395 2.97305 2.93025 2.80362 2.92287 2.92312 2.09639 2.91634 2.08449 2.09120 2.68229 2.67486 2.11390 2.09104 2.08993 2.08874 2.08518 2.08830 2.08992 2.08529 2.66364 2.07226 2.67000 2.07088 2.68216 2.67685 2.87359 2.07362 2.07324 2.93973 2.09436 2.09332 2.08562 2.08746 2.11780 2.08661 2.11656 2.08825 2.91592 2.09347 2.09372 2.09094 2.09081 2.08866 1.97315 1.95743 1.94643 1.93084 1.91442 1.88269 1.92343 1.88214 1.92978 1.97452 1.94794 1.83280 1.92457 1.89040 1.88867 1.99025 1.91716 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0.91679 3.05520 -1.15080 0.95808 -1.01778 1.05940 -3.11490 1.04697 3.12416 -1.05015 3.09492 -1.00887 1.02840 0.96448 -3.13931 -1.10205 -1.07505 1.10434 -3.14158 3.13469 -0.00606 0.00255 -3.13820 -3.13433 0.00345 -0.00257 3.13521 0.00001 -3.13625 3.14077 0.00451 0.00003 3.13712 -3.13776 -0.00067 -0.00253 3.13373 3.10440 -0.04252 0.00251 -3.13457 -3.10432 0.04178 -1.49382 0.62213 2.67193 1.61180 -2.55544 -0.50563 3.13925 -1.01168 1.00632 1.00690 3.13915 -1.12603 -1.01169 1.12056 3.13856 -1.05133 1.03941 3.13504 3.10913 -1.08331 1.01231 1.07231 -3.12014 -1.02451 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00005 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 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0.00022 0.00025 0.00020 0.00019 -0.00001 0.00007 0.00021 0.00002 0.00009 0.00011 -0.00009 -0.00001 -0.00021 -0.00021 -0.00021 -0.00021 -0.00018 -0.00018 -0.00007 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00007 -0.00006 -0.00007 -0.00027 -0.00027 -0.00026 -0.00028 -0.00028 -0.00027 -0.00022 -0.00021 -0.00021 -0.00065 -0.00058 -0.00066 -0.00053 -0.00046 -0.00054 -0.00054 -0.00047 -0.00055 0.00003 -0.00004 0.00003 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00007 0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00005 -0.00005 0.00003 0.00001 0.00006 0.00004 0.00039 0.00035 0.00041 0.00036 0.00032 0.00038 -0.00007 -0.00005 -0.00006 -0.00008 -0.00007 -0.00007 -0.00006 -0.00004 -0.00005 0.00007 0.00007 0.00008 0.00008 0.00009 0.00009 0.00004 0.00005 0.00005 0.00003 0.00004 0.00005 0.00002 0.00007 0.00000 -0.00009 -0.00007 -0.00001 0.00000 0.00001 0.00006 0.00003 -0.00001 0.00005 0.00000 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00005 0.00000 0.00009 0.00002 0.00006 0.00003 0.00002 0.00002 0.00001 0.00008 0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00008 -0.00001 -0.00002 0.00006 0.00000 -0.00004 0.00009 -0.00002 -0.00009 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00007 -0.00008 0.00001 0.00003 -0.00006 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00002 -0.00030 -0.00028 -0.00028 -0.00040 -0.00038 -0.00038 -0.00044 -0.00041 -0.00039 -0.00034 -0.00031 -0.00029 0.00004 0.00000 -0.00001 -0.00009 -0.00013 -0.00014 -0.00037 -0.00036 -0.00038 -0.00023 -0.00021 -0.00023 -0.00036 -0.00034 -0.00036 0.00000 -0.00004 0.00000 -0.00009 -0.00013 -0.00009 -0.00003 -0.00007 -0.00003 0.00001 0.00007 0.00014 0.00020 0.00012 0.00018 -0.00007 -0.00006 -0.00009 -0.00005 -0.00004 -0.00007 -0.00006 -0.00005 -0.00008 -0.00006 -0.00006 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00017 -0.00023 -0.00019 -0.00017 -0.00023 -0.00019 -0.00016 -0.00022 -0.00019 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00111 0.00108 0.00112 0.00110 0.00107 0.00111 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00009 -0.00006 -0.00005 -0.00006 0.00010 0.00010 0.00010 0.00011 0.00012 0.00012 0.00009 0.00010 0.00010 0.00002 0.00002 0.00004 0.00001 0.00012 0.00000 -0.00013 -0.00007 -0.00004 -0.00002 0.00000 0.00011 0.00003 0.00001 0.00006 -0.00001 0.00004 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 0.00003 0.00004 -0.00001 0.00013 0.00001 0.00007 0.00002 -0.00001 0.00002 0.00001 0.00014 0.00002 0.00000 0.00002 0.00002 0.00005 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00018 -0.00002 -0.00003 0.00005 -0.00006 -0.00008 0.00016 -0.00007 0.00000 0.00000 -0.00008 -0.00002 0.00008 0.00003 -0.00002 -0.00012 0.00005 0.00009 -0.00015 0.00010 0.00003 0.00006 -0.00008 0.00003 0.00006 -0.00004 0.00005 0.00004 -0.00009 -0.00002 0.00005 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00004 -0.00001 -0.00005 0.00006 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00008 0.00010 0.00008 -0.00007 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00008 -0.00005 0.00000 0.00002 -0.00006 -0.00003 0.00004 0.00000 0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00003 -0.00003 0.00002 -0.00012 -0.00011 -0.00017 -0.00016 -0.00031 -0.00037 -0.00036 -0.00048 -0.00044 -0.00044 -0.00028 -0.00025 -0.00025 0.00001 -0.00009 -0.00008 -0.00027 -0.00036 -0.00035 -0.00024 -0.00020 -0.00027 -0.00005 -0.00001 -0.00008 -0.00014 -0.00009 -0.00016 0.00019 -0.00005 0.00007 0.00012 -0.00011 0.00000 0.00008 -0.00015 -0.00004 -0.00020 -0.00014 -0.00007 -0.00001 -0.00007 -0.00001 -0.00014 -0.00012 -0.00015 -0.00009 -0.00007 -0.00011 -0.00014 -0.00012 -0.00015 -0.00034 -0.00032 -0.00030 -0.00033 -0.00032 -0.00029 -0.00026 -0.00025 -0.00022 -0.00082 -0.00080 -0.00085 -0.00070 -0.00068 -0.00073 -0.00071 -0.00069 -0.00074 0.00006 -0.00003 0.00000 -0.00009 -0.00004 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00009 0.00010 -0.00004 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 0.00004 0.00001 0.00008 0.00004 0.00150 0.00143 0.00153 0.00146 0.00139 0.00149 -0.00014 -0.00012 -0.00013 -0.00017 -0.00015 -0.00016 -0.00012 -0.00010 -0.00011 0.00016 0.00018 0.00018 0.00020 0.00021 0.00021 0.00013 0.00015 0.00015 2.80512 2.79185 2.79301 2.25530 3.01408 2.97305 2.93012 2.80355 2.92283 2.92310 2.09640 2.91646 2.08453 2.09121 2.68235 2.67485 2.11395 2.09104 2.08995 2.08877 2.08520 2.08832 2.08993 2.08532 2.66368 2.07225 2.67013 2.07089 2.68224 2.67687 2.87358 2.07363 2.07325 2.93987 2.09437 2.09332 2.08564 2.08747 2.11785 2.08662 2.11655 2.08826 2.91593 2.09347 2.09373 2.09096 2.09082 2.08868 1.97297 1.95741 1.94641 1.93089 1.91436 1.88261 1.92358 1.88207 1.92977 1.97452 1.94786 1.83278 1.92465 1.89043 1.88866 1.99013 1.91722 1.87330 1.87696 1.93080 1.87231 2.07997 2.14421 2.05896 1.94913 1.95107 1.87870 1.92317 1.89154 1.86683 1.93881 1.91218 1.96708 1.87748 1.88955 1.87555 1.91954 1.93473 1.95261 1.88005 1.88680 1.88791 2.11165 2.09634 2.07520 2.10959 2.08897 2.08462 2.05204 2.11278 2.11783 2.11599 2.08475 2.08244 2.11814 2.08219 2.08285 1.96621 1.92214 1.92106 1.89302 1.89482 1.86340 1.92973 1.91034 1.97266 1.87737 1.88425 1.88657 1.91412 1.98165 1.91210 1.88611 1.88479 1.88244 1.96243 1.90212 1.90274 1.91899 1.91915 1.85520 1.93982 1.93827 1.94215 1.87850 1.88123 1.88113 3.14145 3.10967 1.29394 -0.86985 -2.91504 -2.77046 1.34893 -0.69626 -1.02989 -3.09495 1.08460 3.02872 0.96366 -1.13998 0.99232 -1.11944 3.05814 -3.05792 1.11351 -0.99209 0.95399 3.13672 -1.10418 3.07962 -1.02083 1.02145 -1.10067 1.08206 3.12434 3.13403 -1.04113 0.98904 1.01383 3.12185 -1.13116 -1.09416 1.01386 3.04403 -1.09826 2.03345 1.03174 -2.11974 3.11091 -0.04057 1.01641 3.08829 -1.10759 -1.17880 0.89308 2.98038 3.04064 -1.17066 0.91664 3.05487 -1.15112 0.95779 -1.01811 1.05908 -3.11519 1.04671 3.12391 -1.05037 3.09410 -1.00967 1.02754 0.96378 -3.13999 -1.10278 -1.07576 1.10365 3.14087 3.13474 -0.00609 0.00256 -3.13828 -3.13437 0.00342 -0.00255 3.13524 0.00001 -3.13624 3.14086 0.00460 -0.00001 3.13712 -3.13781 -0.00069 -0.00255 3.13371 3.10435 -0.04258 0.00255 -3.13457 -3.10424 0.04182 -1.49233 0.62355 2.67346 1.61326 -2.55404 -0.50414 3.13911 -1.01180 1.00619 1.00672 3.13900 -1.12620 -1.01181 1.12047 3.13845 -1.05116 1.03959 3.13522 3.10933 -1.08310 1.01252 1.07245 -3.11999 -1.02436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.004459 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.491737e-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 R48 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 17 18 10 4 5 6 10 8 9 21 7 22 23 11 12 24 25 26 27 28 29 30 31 14 32 15 33 14 15 16 34 35 19 36 37 38 39 40 41 42 43 20 44 45 46 47 48 1.4844 1.4774 1.478 1.1934 1.5949 1.5733 1.5506 1.4836 1.5467 1.5468 1.1094 1.5433 1.1031 1.1066 1.4194 1.4155 1.1186 1.1065 1.1059 1.1053 1.1034 1.1051 1.1059 1.1035 1.4095 1.0966 1.4129 1.0959 1.4193 1.4165 1.5206 1.0973 1.0971 1.5556 1.1083 1.1077 1.1037 1.1046 1.1207 1.1042 1.12 1.1051 1.543 1.1078 1.1079 1.1065 1.1064 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 17 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 7 7 22 3 3 11 1 1 1 5 5 24 4 4 4 26 26 27 4 4 4 29 29 30 6 6 14 6 6 15 14 14 15 11 11 13 12 12 13 13 13 13 19 19 36 1 1 1 38 38 39 1 1 1 41 41 42 16 16 16 20 20 44 19 19 19 46 46 47 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 18 5 6 10 6 10 10 8 9 21 9 21 21 7 22 23 22 23 23 11 12 12 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 15 16 16 13 34 34 13 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 113.0529 112.1527 111.5223 110.6288 109.688 107.8704 110.2041 107.839 110.5681 113.1315 111.6086 105.0115 110.2698 108.312 108.213 114.0331 109.8454 107.3267 107.5505 110.621 107.2735 119.1701 122.8592 117.9683 111.6737 111.7903 107.6389 110.1874 108.3826 106.9622 111.0828 109.5588 112.7059 107.5728 108.2638 107.4628 109.9794 110.8501 111.8759 107.72 108.1085 108.1695 120.9894 120.1113 118.8992 120.8716 119.6859 119.4421 117.5737 121.0562 121.3395 121.2365 119.4463 119.3165 121.3602 119.2996 119.3398 112.66 110.1248 110.0641 108.4663 108.5667 106.7654 110.5646 109.4527 113.0257 107.5685 107.9584 108.0932 109.6719 113.5393 109.5569 108.0615 107.9933 107.856 112.4379 108.9864 109.021 109.9478 109.9591 106.2934 111.1434 111.0528 111.2754 107.6305 107.7884 107.7824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 2 10 3 18 -1 179.9909 -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 17 17 17 18 18 18 7 7 7 18 18 18 7 7 7 17 17 17 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 5 5 10 10 3 3 3 9 9 9 21 21 21 3 3 3 8 8 8 21 21 21 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 11 11 6 6 32 32 6 6 33 33 15 15 16 16 14 14 16 16 14 14 14 15 15 15 13 13 13 36 36 36 37 37 37 16 16 16 44 44 44 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 7 7 7 7 7 7 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 24 25 5 24 25 38 39 40 38 39 40 41 42 43 41 42 43 8 9 21 8 9 21 8 9 21 7 22 23 7 22 23 7 22 23 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 24 25 1 24 25 1 24 25 14 32 14 32 15 33 15 33 13 34 13 34 13 35 13 35 11 34 11 34 12 35 12 35 19 36 37 19 36 37 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 74.1437 -49.8289 -167.0102 -158.718 77.3093 -39.8719 -58.9811 -177.3022 62.1681 173.5491 55.2279 -65.3017 56.8552 -64.134 175.2232 -175.1903 63.8205 -56.8223 54.6737 179.7323 -63.2494 176.4523 -58.489 58.5293 -63.0559 62.0028 179.0211 179.5557 -59.6501 56.6636 58.0812 178.8754 -64.811 -62.6955 58.0987 174.4123 -62.9139 116.5162 59.1187 -121.4512 178.2455 -2.3243 58.244 176.9527 -63.4518 -67.535 51.1736 170.7692 174.224 -67.0673 52.5282 175.0503 -65.9358 54.8942 -58.3145 60.6994 -178.4706 59.9872 179.0011 -60.1689 177.3258 -57.8041 58.9227 55.2606 -179.8694 -63.1426 -61.596 63.2741 180.0009 179.6042 -0.3474 0.1462 -179.8054 -179.5838 0.1976 -0.1472 179.6342 0.0004 -179.6939 179.9527 0.2583 0.0018 179.7438 -179.7802 -0.0382 -0.145 179.5497 177.8693 -2.4359 0.1441 -179.5978 -177.8643 2.3939 -85.5896 35.6452 153.0902 92.3496 -146.4157 -28.9706 179.8658 -57.965 57.6578 57.691 179.8602 -64.517 -57.9657 64.2035 179.8263 -60.2365 59.5539 179.6243 178.1403 -62.0693 58.0011 61.4389 -178.7706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:20,8,9,17,18,19,16,14,15,11,12,5,7,10,4,13,6,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,19.1/rA:48NN1CCCC3CCCC2C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s4;s2s3;s6;s6;;s11s13;s12s13;s13;s1;s1;s16;s19;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.961045 0.000000 3.889016 2.652595 0.000000 5.040749 3.492572 1.587976 0.000000 2.456650 3.447741 1.571180 2.587810 0.000000 4.428207 3.561538 1.546991 2.552193 2.547539 0.000000 1.460590 3.724122 2.623941 3.997312 1.538557 3.109812 0.000000 5.272134 3.784331 2.626515 1.538756 3.052827 3.950943 4.496583 0.000000 6.421724 3.772203 2.612102 1.540537 3.978756 3.069934 5.230313 2.497282 0.000000 4.330919 1.161058 1.491606 2.498329 2.459943 2.534145 3.015169 3.062466 3.041370 0.000000 4.732921 4.875897 2.499952 3.031204 3.047482 1.367859 3.684579 4.446149 3.622326 3.787312 0.000000 5.124411 3.465346 2.499946 3.588999 3.571354 1.367842 3.714882 4.940544 3.690248 2.776656 2.415928 0.000000 6.263519 5.862841 4.281130 5.027637 5.029853 2.734139 5.127763 6.535626 5.072797 5.054214 2.416012 2.416082 0.000000 5.686336 5.895897 3.781742 4.322351 4.336550 2.367947 4.688233 5.789476 4.622041 4.901246 1.394863 2.789756 1.394902 0.000000 6.016142 4.795454 3.781782 4.730312 4.719486 2.367941 4.712126 6.177337 4.675496 4.169981 2.789668 1.394962 1.394835 2.415930 0.000000 7.498838 7.245920 5.772379 6.466302 6.469821 4.225388 6.454429 7.987472 6.397763 6.502030 3.781711 3.781799 1.491249 2.499959 2.499928 0.000000 1.463050 5.994706 4.324627 5.231093 2.861964 4.653267 2.402694 5.542728 6.673600 5.166473 4.525780 5.567080 6.209993 5.388239 6.288340 7.354315 0.000000 1.463191 5.680466 5.025142 6.336687 3.764892 5.356755 2.402575 6.629702 7.625717 5.242883 5.712108 5.773835 6.817146 6.451482 6.506233 7.903655 2.402689 0.000000 7.445558 7.923704 6.510404 7.426386 6.917658 5.012250 6.589703 8.891281 7.582235 7.212490 4.563239 4.563444 2.512902 3.339260 3.339401 1.535105 7.262767 7.594928 0.000000 8.893385 9.368021 7.999520 8.846410 8.427812 6.482787 8.090020 10.333710 8.902821 8.688777 5.974284 5.988478 3.860879 4.666796 4.684822 2.532716 8.648729 8.965337 1.520484 0.000000 5.169626 4.511360 2.202848 1.097797 2.833413 2.746022 4.283265 2.111958 2.128015 3.441999 2.687985 3.976918 4.898915 3.942577 4.912726 6.267234 5.046952 6.520661 7.220774 8.596253 0.000000 2.644271 3.475293 2.196843 2.798329 1.097935 3.498976 2.129366 2.663188 4.236021 2.685040 4.046970 4.470633 6.087140 5.381261 5.706771 7.542247 3.186736 3.994050 8.012762 9.524306 3.166657 0.000000 2.715110 4.459349 2.166703 2.751439 1.093917 2.770622 2.191879 3.287238 4.203139 3.394889 2.743960 4.002834 4.964710 4.013768 4.960251 6.340765 2.515926 4.092495 6.777217 8.246836 2.551373 1.754236 0.000000 2.113229 4.140280 2.867997 4.332268 2.180559 2.763146 1.096745 5.135744 5.410947 3.391048 3.212434 3.191157 4.276750 3.959646 3.942424 5.513756 2.688965 2.658768 5.538092 7.027332 4.513159 3.053541 2.573072 0.000000 2.090939 3.066677 2.868772 4.305505 2.165211 3.500248 1.095982 4.686410 5.384539 2.677451 4.374301 3.798561 5.573097 5.352806 4.893622 6.900485 3.349179 2.623681 7.054881 8.548764 4.828103 2.457414 3.085199 1.766208 0.000000 5.438618 3.158494 2.883963 2.197651 3.374713 4.323825 4.614278 1.094200 2.841584 2.749315 5.083501 5.088137 6.981829 6.410523 6.414265 8.452103 5.971407 6.686962 9.335829 10.797827 3.050286 2.834888 3.901216 5.336007 4.545488 0.000000 6.284414 4.683532 3.570787 2.179346 4.073229 4.729395 5.555488 1.096167 2.656702 4.028319 5.071891 5.720159 7.146585 6.347514 6.876617 8.545959 6.430068 7.671823 9.554672 10.948319 2.468172 3.696059 4.144917 6.154843 5.780700 1.765499 0.000000 4.683944 4.294537 2.933006 2.192083 2.762630 4.289401 4.188268 1.093616 3.460344 3.529250 4.630273 5.405063 6.886163 6.013876 6.628937 8.339596 4.842242 6.093792 9.105804 10.567787 2.426039 2.150648 2.841297 4.942725 4.504009 1.776814 1.753158 0.000000 7.219527 4.724313 3.559570 2.179655 4.764457 4.034020 6.129012 2.702460 1.095909 4.045431 4.351767 4.725584 5.861205 5.299386 5.610449 7.107650 7.353219 8.497504 8.360198 9.622565 2.440420 4.902887 4.840810 6.357736 6.341242 3.167040 2.396257 3.663676 0.000000 6.694755 3.182426 2.914457 2.196236 4.335293 3.524230 5.443775 2.785821 1.094700 2.770281 4.368481 3.840089 5.574111 5.340447 4.917665 6.895373 7.161977 7.811388 8.058585 9.385114 3.060506 4.474678 4.794742 5.688688 5.375359 2.692385 3.014023 3.832516 1.765652 0.000000 6.684793 4.181330 2.861624 2.196854 4.315826 2.724206 5.416670 3.469455 1.093896 3.414380 3.149697 3.164988 4.216144 3.889084 3.901491 5.452201 6.865236 7.805107 6.723271 7.979150 2.496168 4.809603 4.460643 5.374374 5.628657 3.859839 3.668402 4.329998 1.758479 1.773853 0.000000 4.618988 5.340534 2.730055 2.901207 2.926126 2.163243 3.811359 4.128142 3.753945 4.189950 1.083991 3.407421 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AuxInfo=1/0/N:20,8,9,17,18,19,16,14,15,11,12,5,7,10,4,13,6,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,19.1/rA:48NN1CCCC3CCCC2C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s4;s2s3;s6;s6;;s11s13;s12s13;s13;s1;s1;s16;s19;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011898 0.000000 3.923320 2.676743 0.000000 5.109239 3.501758 1.594915 0.000000 2.505427 3.489203 1.573273 2.605189 0.000000 4.452570 3.548541 1.550622 2.571878 2.562165 0.000000 1.484393 3.785510 2.614288 4.007525 1.543263 3.070553 0.000000 5.341624 3.768004 2.621882 1.546714 3.060904 3.965499 4.515423 0.000000 6.463654 3.743183 2.598764 1.546848 3.982876 3.037225 5.211084 2.538268 0.000000 4.362621 1.193447 1.483613 2.489395 2.471109 2.494389 3.034925 3.043145 3.003174 0.000000 4.765653 4.927269 2.562161 3.134227 3.098110 1.419408 3.641675 4.557036 3.678932 3.813782 0.000000 5.234027 3.542708 2.605718 3.663266 3.690068 1.415476 3.789935 5.018423 3.669710 2.847362 2.429567 0.000000 6.382564 5.988243 4.426453 5.168965 5.174707 2.876394 5.198635 6.683307 5.143760 5.164483 2.465004 2.466978 0.000000 5.740618 5.971990 3.870498 4.435076 4.415726 2.462066 4.677458 5.911384 4.687453 4.955262 1.409538 2.809298 1.419340 0.000000 6.135664 4.896617 3.900960 4.824449 4.850309 2.460134 4.794882 6.275398 4.681535 4.259592 2.806437 1.412903 1.416527 2.425363 0.000000 7.622497 7.405636 5.946493 6.644691 6.634487 4.396527 6.538765 8.171558 6.519279 6.645681 3.860056 3.864431 1.520639 2.560022 2.561161 0.000000 1.477375 6.191243 4.564048 5.563719 3.125921 4.839577 2.470534 5.908549 6.966690 5.364242 4.709446 5.766840 6.377587 5.534702 6.457805 7.488442 0.000000 1.477976 5.558418 5.037447 6.365885 3.796053 5.452507 2.458124 6.583063 7.620929 5.163870 5.882945 5.945052 7.119816 6.698831 6.754543 8.244298 2.443188 0.000000 7.543740 8.084948 6.672296 7.592875 7.068550 5.172509 6.662877 9.060881 7.695473 7.352074 4.616419 4.665398 2.560288 3.377226 3.439156 1.555638 7.301415 7.958622 0.000000 9.007279 9.550249 8.190233 9.048899 8.604013 6.673396 8.182127 10.539078 9.056959 8.852888 6.067806 6.108338 3.932071 4.750200 4.797397 2.575531 8.691219 9.353760 1.543037 0.000000 5.192262 4.510352 2.165873 1.109364 2.798668 2.725550 4.228683 2.168232 2.167051 3.410504 2.740015 4.000653 4.986726 4.006435 4.954468 6.394306 5.344870 6.558442 7.327084 8.745059 0.000000 2.689205 3.509194 2.206862 2.835108 1.103067 3.518518 2.150599 2.688057 4.269974 2.700574 4.122082 4.590870 6.240030 5.477343 5.839661 7.715543 3.477075 3.921125 8.167081 9.704036 3.174025 0.000000 2.787967 4.508586 2.176419 2.772343 1.106616 2.805484 2.192985 3.309600 4.214588 3.411343 2.802372 4.118870 5.109666 4.097456 5.089045 6.504424 2.849019 4.224821 6.926164 8.424581 2.510408 1.779401 0.000000 2.165072 4.221788 2.857340 4.324892 2.196471 2.700264 1.118629 5.146221 5.361726 3.420098 3.095642 3.241305 4.296913 3.879560 3.997164 5.549188 2.691916 2.892163 5.573414 7.082863 4.423622 3.087576 2.564144 0.000000 2.103156 3.100670 2.832924 4.299512 2.164056 3.410697 1.106532 4.697589 5.339113 2.669214 4.305317 3.815861 5.595626 5.307437 4.920934 6.938318 3.391895 2.533821 7.084870 8.594852 4.769384 2.482105 3.091569 1.788289 0.000000 5.503949 3.108765 2.869393 2.201380 3.386699 4.309562 4.639357 1.105942 2.859826 2.712438 5.170719 5.139286 7.103747 6.508187 6.485541 8.609608 6.312328 6.577595 9.481807 10.975504 3.097557 2.868002 3.932911 5.355296 4.558909 0.000000 6.368869 4.664119 3.571447 2.181445 4.089115 4.750609 5.581259 1.105313 2.703829 4.011601 5.193721 5.788104 7.292409 6.478590 6.965347 8.732765 6.826266 7.646712 9.729351 11.162746 2.543761 3.730950 4.172383 6.166077 5.799616 1.784084 0.000000 4.755185 4.278015 2.934034 2.219785 2.768770 4.323773 4.208861 1.103428 3.514294 3.511253 4.760870 5.508257 7.059061 6.158002 6.753596 8.545021 5.230848 6.045828 9.293008 10.790441 2.495769 2.159635 2.873395 4.963529 4.519915 1.790403 1.780804 0.000000 7.290607 4.706668 3.557389 2.186796 4.785209 4.012386 6.129863 2.766549 1.105079 4.023211 4.414778 4.701022 5.916306 5.361715 5.600626 7.212017 7.696232 8.520390 8.462171 9.766481 2.500488 4.960521 4.864994 6.320337 6.322170 3.216155 2.469043 3.746955 0.000000 6.718452 3.124845 2.899489 2.198547 4.331839 3.489144 5.423264 2.799604 1.105937 2.720973 4.426722 3.824390 5.656988 5.413080 4.935115 7.030351 7.425918 7.741721 8.184477 9.549936 3.096421 4.491120 4.803686 5.651529 5.323280 2.675114 3.034302 3.853008 1.785569 0.000000 6.682127 4.123136 2.824845 2.209621 4.292575 2.652776 5.346980 3.513354 1.103490 3.343543 3.164679 3.066729 4.237473 3.918946 3.841050 5.537432 7.092898 7.796868 6.796614 8.100466 2.529294 4.818752 4.450729 5.265206 5.522548 3.870977 3.733993 4.386791 1.787998 1.789384 0.000000 4.615720 5.376865 2.755318 2.995786 2.928019 2.186088 3.725279 4.238322 3.828647 4.195872 1.096591 3.430637 3.447174 2.164088 3.902822 4.723292 4.349691 5.895734 5.398809 6.802559 2.283066 3.843248 2.275546 3.384437 4.558025 5.026400 4.798507 4.263055 4.386814 4.709529 3.538067 0.000000 5.446327 2.809063 2.821387 3.919150 3.965857 2.177363 3.978483 5.079586 3.806351 2.459996 3.427775 1.095863 3.451369 3.905064 2.172412 4.732589 6.222658 6.005088 5.477380 6.871324 4.513185 4.693862 4.630986 3.618995 3.693577 4.961568 5.884629 5.642564 4.884053 3.638200 3.374684 4.345527 0.000000 6.274113 6.994229 4.732592 5.127452 5.099721 3.449711 5.390771 6.549654 5.429483 5.933103 2.170629 3.906539 2.178024 1.097312 3.423285 2.763232 5.817777 7.270582 3.426947 4.607055 4.499614 6.137828 4.574312 4.593409 6.143025 7.261396 7.028304 6.709362 5.958539 6.262641 4.679207 2.478942 5.002328 0.000000 6.908930 5.292405 4.775970 5.720683 5.761235 3.446414 5.570794 7.128374 5.419736 4.871180 3.903474 2.171895 2.175587 3.423716 1.097113 2.766660 7.322619 7.360736 3.536476 4.695054 5.951929 6.707118 6.098894 4.769054 5.536483 7.223904 7.815475 7.664601 6.338797 5.510909 4.561936 4.999903 2.488469 4.336044 0.000000 8.198291 8.112107 6.416990 6.901238 7.097300 4.899963 7.165014 8.433156 6.739436 7.268816 4.112246 4.594758 2.168030 2.728313 3.406922 1.108286 7.917165 8.939067 2.177271 2.786516 6.501650 8.169167 6.817867 6.213457 7.672373 8.981150 8.886163 8.799324 7.291223 7.373265 5.735768 4.805462 5.534895 2.539778 3.728881 0.000000 8.358052 7.564526 6.429813 7.108824 7.283441 4.898579 7.183475 8.639548 6.775662 6.937071 4.606276 4.097676 2.166844 3.427744 2.701798 1.107739 8.363742 8.911220 2.178183 2.790072 6.982817 8.334480 7.273349 6.223235 7.443728 8.983328 9.177796 9.119730 7.469811 7.161358 5.743687 5.550676 4.787593 3.761694 2.491135 1.778665 0.000000 2.132180 6.189959 4.214857 4.949110 2.803409 4.556307 2.731875 5.274125 6.394594 5.236257 4.256596 5.682296 6.213703 5.183410 6.405135 7.376489 1.103661 3.402447 7.365597 8.767500 4.574806 3.150459 2.184484 2.995570 3.770832 5.835996 6.094686 4.554839 7.013633 6.970366 6.560006 3.677352 6.232922 5.382064 7.366281 7.679346 8.287886 0.000000 2.118922 7.061954 5.570171 6.493895 4.064801 5.934354 3.417679 6.670126 7.945544 6.303856 5.784349 6.858704 7.440944 6.582931 7.543863 8.498166 1.104635 2.653642 8.215456 9.549717 6.261014 4.209186 3.780346 3.729380 4.207393 7.053640 7.554177 5.877481 8.630968 8.391969 8.132232 5.355177 7.277403 6.791004 8.388482 8.905516 9.393496 1.781649 0.000000 2.175731 6.562153 4.865173 5.971918 3.641434 4.781954 2.801583 6.559274 7.256304 5.711321 4.495962 5.561256 5.817493 5.058857 6.024281 6.775463 1.120691 2.794748 6.421536 7.750947 5.693623 4.241293 3.326152 2.554460 3.721864 6.991482 7.475803 6.001950 8.032169 7.753803 7.212296 4.272761 6.117215 5.270242 6.847676 7.215038 7.681684 1.799092 1.801414 0.000000 2.121885 5.013380 5.036902 6.386242 3.965764 5.599802 2.685765 6.495253 7.552322 4.845262 6.271438 5.958819 7.451341 7.152813 6.882286 8.632122 3.396761 1.104188 8.436358 9.852336 6.758684 3.936027 4.634551 3.274765 2.291476 6.304890 7.581064 6.042673 8.482057 7.515387 7.794818 6.379072 5.816766 7.844699 7.397895 9.396729 9.192826 4.231761 3.648519 3.812735 0.000000 2.182003 5.932919 5.374950 6.814167 4.300667 5.480526 2.808574 7.247215 7.967455 5.529263 5.836836 5.788691 6.716223 6.437901 6.395085 7.696610 2.790258 1.120034 7.242814 8.568803 6.964850 4.661470 4.675767 2.804837 2.899320 7.273707 8.318567 6.804400 8.919503 8.109363 7.992874 5.984861 5.900644 6.988777 6.916830 8.440597 8.349983 3.821428 3.090931 2.678151 1.800159 0.000000 2.121081 6.517171 5.952335 7.172871 4.585422 6.435594 3.409442 7.251232 8.507430 6.130898 6.760046 7.009335 8.082823 7.577101 7.801196 9.169961 2.668030 1.105052 8.808772 10.161481 7.299652 4.565648 4.879103 3.880529 3.563954 7.273975 8.276674 6.586947 9.351661 8.659318 8.737596 6.651389 7.096985 8.056228 8.428524 9.819107 9.885533 3.654267 2.398396 3.125803 1.787236 1.798509 0.000000 7.170274 7.621767 6.508883 7.606782 6.874460 5.071043 6.279948 9.025767 7.746095 7.004202 4.788090 4.384475 2.786851 3.757717 3.224215 2.183719 7.092404 7.416298 1.107815 2.185083 7.481797 7.947351 6.887444 5.182529 6.565447 9.332087 9.781743 9.254683 8.612499 8.109184 6.902428 5.656202 5.040995 4.064709 3.141393 3.089429 2.527836 7.300691 7.999599 6.218011 7.810380 6.635807 8.298280 0.000000 6.978444 8.159287 6.491411 7.409340 6.672232 5.067819 6.253382 8.824382 7.710780 7.327180 4.312065 4.846906 2.785054 3.131331 3.829660 2.184268 6.556177 7.444257 1.107946 2.185326 7.031983 7.769022 6.400909 5.165311 6.817438 9.325284 9.505141 8.935213 8.455070 8.292561 6.892529 4.924982 5.749537 2.971379 4.186360 2.529340 3.090314 6.598768 7.417148 5.628000 8.043311 6.743952 8.213982 1.772994 0.000000 9.509303 10.130290 8.560499 9.263637 8.983450 7.039870 8.704871 10.766283 9.245098 9.352347 6.255668 6.621029 4.256728 4.870558 5.326730 2.844300 9.070634 9.978320 2.199305 1.106478 8.848004 10.085663 8.685892 7.628577 9.212344 11.292477 11.307429 11.013507 9.854100 9.833498 8.267488 6.881789 7.472108 4.503007 5.348698 2.601869 3.159241 9.033382 9.918687 8.143797 10.537064 9.247950 10.755399 3.111341 2.550663 0.000000 9.652940 9.696202 8.570545 9.418963 9.134003 7.038548 8.723887 10.929018 9.268892 9.096396 6.591614 6.283879 4.252957 5.293968 4.901622 2.837497 9.469706 9.959449 2.198105 1.106406 9.207701 10.222929 9.051294 7.640369 9.025789 11.294089 11.537817 11.272803 9.984080 9.672367 8.269399 7.423252 6.933762 5.290177 4.566127 3.145508 2.598431 9.562361 10.366684 8.567198 10.360770 9.171679 10.823047 2.553119 3.110802 1.786057 0.000000 9.172528 10.126025 8.804353 9.767954 9.063766 7.335105 8.485149 11.217748 9.893335 9.449152 6.738954 6.795225 4.752936 5.487348 5.552175 3.539872 8.801399 9.382229 2.200060 1.105273 9.462591 10.154524 8.883918 7.368209 8.898804 11.641072 11.898139 11.391679 10.643617 10.373872 8.981506 7.427176 7.522794 5.317730 5.437851 3.804606 3.804510 8.981417 9.576239 7.790518 9.923919 8.512546 10.121088 2.529893 2.534532 1.786940 1.786814 0.000000 0.3778356 0.1984626 0.1532084 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= 245 245 246 246 247 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 77532 LenC2= 13721 LenP2D= 42773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.59D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 245 246 246 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -810.590824698425 -810.727241169673 -0.136416471248 -810.954875190235 -0.227634020562 -810.181929779139 0.772945411095 -810.926830840336 -0.744901061196 -811.032557388313 -0.105726547978 -811.032934888670 -0.000377500357 -811.033044605312 -0.000109716642 -811.033059974380 -0.000015369068 -811.032981738189 0.000078236191 -811.032983861507 -0.000002123317 -811.032982532030 0.000001329477 -811.032984029342 -0.000001497312 -811.032984074596 -0.000000045254 -811.032984075926 -0.000000001331 -811.032984076031 -0.000000000105 -811.032984076060 -0.000000000029 -811.032984076 17 8.078330053860e+02 -5.027030427572e+03 1.835752540965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19147863e+00 4.66676558e-01 -1.38369955e+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 7 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 1 0.007680798 0.004904410 -0.002498401 0.028052510 -0.013520785 0.064811139 0.010770763 0.000958682 -0.006671346 0.008164853 -0.009988093 0.001077380 0.003636816 -0.006365338 0.008137947 0.069954218 -0.006409720 0.013836203 0.005808602 -0.012829546 -0.004421620 0.001230527 0.004534787 -0.000173621 -0.004633034 0.002415159 0.001124066 -0.032876562 0.011998534 -0.070328968 -0.021255575 0.006874113 -0.023774800 -0.029636145 -0.002115898 0.023005489 -0.014836015 -0.003369398 0.000447680 0.002963972 0.002921699 -0.010747793 -0.000999669 -0.000647071 0.008454805 -0.006631170 -0.001738962 -0.000660597 0.011401133 0.009814561 -0.008915441 0.009620821 0.003006235 0.003857680 -0.002138920 -0.000173778 -0.000423384 -0.003615598 0.002880875 0.000720600 -0.006948643 0.007313850 -0.003574212 0.004543009 -0.000860132 0.000050319 -0.004399238 0.000743662 -0.004655029 -0.015730567 -0.000147538 0.000589820 0.002652183 -0.001586492 0.005854572 0.003189192 -0.000475437 0.006723925 -0.000403246 -0.005449364 -0.002981882 0.004153092 0.006089925 -0.001576609 0.002950750 -0.003074304 -0.004574739 0.002609569 -0.001296158 0.006680473 -0.007194909 0.000421945 0.001923225 0.006646440 0.000197747 -0.004118519 0.010507043 -0.001373833 0.002989291 -0.005419983 0.000535655 -0.004732283 -0.005623728 -0.001118602 0.004179831 -0.003768349 0.000322778 -0.006409289 -0.003838763 -0.001971523 0.005687212 0.000566921 -0.006209355 -0.002681780 0.001451093 0.006110024 0.001449537 -0.014695607 -0.001492671 -0.002551315 0.001094789 -0.003114260 0.005452814 -0.014359964 0.004429672 0.002300361 0.002213387 0.004425157 -0.003519115 0.004426702 0.001478641 0.005721072 0.005077377 0.003323659 -0.004333778 -0.003684541 -0.002167204 -0.006145516 -0.004236696 -0.004285061 0.004375071 -0.004439636 0.006078754 0.001019522 0.070328968 0.012567562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -811.054266915600 -811.054283181932 -0.000016266332 -811.054322675207 -0.000039493275 -811.054324081787 -0.000001406579 -811.054324503351 -0.000000421564 -811.054324761606 -0.000000258256 -811.054324967363 -0.000000205757 -811.054324973568 -0.000000006205 -811.054324973689 -0.000000000121 -811.054324973726 -0.000000000036 -811.054324974 10 8.065806406700e+02 -4.978990928762e+03 1.812518543259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.009034 -13.987027 -9.957847 -9.941604 -9.923535 -9.920612 -9.916113 -9.915285 -9.910309 -9.908524 -9.908357 -9.906546 -9.906401 -9.906237 -9.904716 -9.900161 -9.897221 -9.885769 -9.885673 -9.881431 -0.836663 -0.831459 -0.791891 -0.761769 -0.720468 -0.698296 -0.679051 -0.676922 -0.641452 -0.633338 -0.617869 -0.605698 -0.575616 -0.556650 -0.540004 -0.526846 -0.518949 -0.513172 -0.471903 -0.434290 -0.430490 -0.422413 -0.416875 -0.410224 -0.405318 -0.394101 -0.393465 -0.389268 -0.376813 -0.374846 -0.370090 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0.469911 0.477594 0.490429 0.494758 0.505061 0.509294 0.515776 0.524582 0.542263 0.567388 0.568368 0.575811 0.584128 0.605922 0.636090 0.638271 0.640357 0.654036 0.671705 0.681954 0.685748 0.696505 0.740813 0.747038 0.774338 0.791245 0.802561 0.820099 0.837167 0.853683 0.870389 0.901069 0.906636 0.910280 0.916859 0.941365 0.970543 0.979594 0.987967 0.997660 1.005544 1.015611 1.026706 1.036766 1.043621 1.051891 1.057397 1.063382 1.073931 1.082788 1.087361 1.093626 1.111183 1.113294 1.118241 1.128792 1.138145 1.140030 1.155955 1.162453 1.170974 1.184002 1.232620 1.238622 1.249016 1.259225 1.270654 1.289663 1.317980 1.333560 1.385233 1.404184 1.426134 1.449841 1.468325 1.513027 1.547596 22.349821 22.495242 22.530855 22.549912 22.577394 22.587046 22.591251 22.599253 22.613659 22.638925 22.656300 22.661140 22.664289 22.677513 22.692695 22.732787 22.736551 22.796696 31.517054 31.535796 22.047439 22.050126 15.958113 15.946992 15.954455 15.959397 15.955446 15.957778 15.953930 15.957666 15.954317 15.954084 15.957724 15.954166 15.956223 15.956969 15.958981 15.956343 15.957718 15.956296 2.015455 1.856371 1.508034 1.454352 1.394771 1.394918 1.571862 1.523643 1.492646 1.415779 1.350229 1.516029 1.428920 1.403580 1.429046 1.382175 1.320845 1.416173 1.106334 1.142302 1.079686 1.081178 1.187543 1.107584 1.096488 1.119416 1.092123 1.143752 1.155289 1.167487 1.034573 1.263268 1.195057 1.103718 1.047691 1.127066 1.119996 1.152418 1.146877 1.209775 1.202976 1.505172 1.321138 1.361026 1.269875 1.298262 1.292031 1.306254 1.413898 1.224694 1.488383 1.467708 1.136097 1.278808 1.665389 1.380608 1.471728 1.836331 1.803865 1.142557 1.155412 1.274150 1.444930 1.055273 1.083749 1.222495 1.325098 1.146080 1.246870 1.105536 1.065631 1.096122 1.355922 1.100100 1.174083 1.190548 1.106910 1.122077 1.083252 1.159142 1.272370 1.356598 1.140700 1.285287 1.044092 1.157269 1.114009 1.202111 1.228010 1.166135 1.282220 1.206863 1.235484 1.323987 1.356195 1.296679 1.245326 1.443289 1.279478 1.227196 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2.946874 3.807988 3.347226 3.021938 3.379889 57.408401 57.411300 57.404912 57.402307 57.409244 57.408947 57.408240 57.398269 57.409272 57.399992 57.382302 57.394028 57.388397 57.383271 57.385884 57.399824 57.400508 57.383164 80.059108 80.071150 8.065806406700D+02 PT9996.300S 2017-04-30T10:11:31.000+02:00 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 N 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 H -0.034171 0.002394 0.253564 -0.093056 -0.503980 0.457774 -0.425281 -0.753347 -0.738664 -0.333662 -0.414137 -0.416993 0.530627 -0.481154 -0.458056 -0.551531 -0.666129 -0.643090 -0.373207 -0.690071 0.212587 0.251047 0.228672 0.203654 0.256726 0.245409 0.216507 0.227797 0.213118 0.237625 0.239944 0.241860 0.265340 0.242166 0.243392 0.204074 0.207823 0.237115 0.223588 0.199341 0.234222 0.191625 0.228067 0.217022 0.215051 0.212199 0.213553 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15940 0.83093 0.83189 0.73560 1.19556 0.90734 0.90445 0.38692 0.08179 0.04629 1.16041 0.82962 0.94901 0.75736 0.85789 0.83394 1.02463 0.21389 0.22480 0.17013 1.17437 0.81376 0.72386 0.61465 0.87573 0.89037 0.82194 -0.09531 -0.04556 -0.03634 1.17439 0.81406 0.72432 0.59074 0.87158 0.84134 0.87463 0.01794 0.02952 0.13835 1.17430 0.81406 0.72275 0.68194 0.92443 0.83286 0.89709 0.20937 0.05618 0.16989 1.17439 0.81383 0.74710 0.46881 0.87543 0.78533 0.91891 -0.14503 0.22159 -0.25208 1.17433 0.81412 0.72701 0.66554 0.91059 0.80896 0.90960 0.20831 0.02163 0.14854 1.17423 0.81429 0.72180 0.71869 0.86124 0.92356 0.92713 0.13321 0.22544 0.24433 1.17423 0.81428 0.72156 0.71748 0.92548 0.86734 0.91917 0.22708 0.15235 0.20983 1.17467 0.81349 0.78490 0.40249 0.79856 0.77529 0.92348 0.24644 0.25100 0.14699 1.17435 0.81398 0.74807 0.54999 0.92635 0.77576 0.92037 0.08833 0.24066 0.15743 1.17437 0.81394 0.74907 0.58240 0.92446 0.76485 0.92838 0.04518 0.23617 0.16909 1.17442 0.81395 0.75690 0.41048 0.90690 0.75771 0.90817 -0.16030 0.18034 -0.25538 1.17438 0.81398 0.74804 0.57923 0.92173 0.76887 0.92340 0.10902 0.25703 0.15166 1.17439 0.81399 0.74962 0.56767 0.92308 0.76791 0.92131 0.12225 0.25217 0.14049 1.17427 0.81417 0.72211 0.68992 0.86561 0.87707 0.93042 0.09567 0.12576 0.24296 1.17430 0.81433 0.73380 0.69062 0.90957 0.92737 0.83754 0.20111 0.20948 0.12221 1.17431 0.81432 0.73451 0.68430 0.93361 0.86843 0.86975 0.21475 0.16468 0.16152 1.17433 0.81428 0.72732 0.60314 0.86414 0.85691 0.92247 0.07559 0.11035 0.21046 1.17426 0.81438 0.72526 0.68373 0.86525 0.91876 0.91693 0.12894 0.22969 0.22737 0.51747 0.27474 0.51229 0.23989 0.51600 0.27494 0.51084 0.28086 0.51508 0.24739 0.50879 0.24862 0.51000 0.27478 0.51351 0.25907 0.51088 0.27809 0.50893 0.25652 0.51055 0.24734 0.51770 0.26057 0.51395 0.23342 0.51638 0.25166 0.51592 0.25049 0.51268 0.28634 0.51308 0.28333 0.51600 0.26322 0.51322 0.26443 0.50804 0.30313 0.51365 0.25374 0.50916 0.30358 0.51333 0.26701 0.51380 0.27373 0.51427 0.27596 0.51070 0.27915 0.51067 0.27774 0.51084 0.26785 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 N 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 H -0.080161 -0.021699 0.262524 -0.076866 -0.482891 0.391712 -0.388650 -0.743930 -0.728790 -0.317314 -0.395274 -0.387921 0.506806 -0.447333 -0.432878 -0.537949 -0.620322 -0.620173 -0.358991 -0.684564 0.207789 0.247820 0.209058 0.208297 0.237521 0.242591 0.215219 0.227428 0.211032 0.234551 0.242113 0.221737 0.252626 0.231959 0.233588 0.200980 0.203593 0.220779 0.222345 0.188822 0.232614 0.187255 0.219656 0.212471 0.209767 0.210155 0.211589 0.221309 0.00000 -1.11665356e+00 4.42714474e-01 -1.30884482e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8382 1.1253 -3.3268 4.5154 -125.2572 -121.8237 -126.4246 0.7798 -9.3818 4.2382 -0.7553 2.6781 -1.9228 0.7798 -9.3818 4.2382 -56.3432 7.8118 -11.9558 14.4214 -9.9689 -15.3174 -26.6098 5.8175 0.2435 20.3047 -6513.2180 -2966.8591 -1010.7251 -14.6402 -39.4766 38.0790 16.0450 -57.0766 32.3428 -1590.3677 -1265.2367 -677.1113 46.9167 -20.8386 53.3458 0 -811.054325 7.753E-9 1.312E-5 -0.5615756,1.9911285,-1.429553,0.5797405,-6.9751246,3.1509709 C01 [X(C18H28N2)] -1.1166536 0.4427145 -1.3088448 @ 0.000015744 0.000015649 0.000004268 0.000010361 -0.000001921 0.000020021 -0.000033182 0.000029760 0.000033820 0.000018325 -0.000021101 -0.000010480 0.000005054 -0.000035013 -0.000013478 0.000025125 -0.000018788 0.000003762 0.000002240 0.000014461 0.000004928 -0.000014892 0.000005894 0.000007860 0.000006540 0.000019968 0.000006396 -0.000017413 0.000010429 -0.000044672 0.000013901 -0.000001414 -0.000021583 0.000070323 -0.000002129 0.000004030 -0.000021665 0.000002322 0.000018898 -0.000004816 0.000011649 -0.000015924 -0.000036243 -0.000010751 0.000005331 0.000020801 -0.000032562 -0.000007459 0.000000077 -0.000015590 0.000014163 -0.000015184 -0.000005109 0.000003905 -0.000008409 0.000025010 -0.000001852 0.000006607 -0.000004061 0.000000635 -0.000002253 -0.000000013 -0.000000410 0.000010727 0.000013629 0.000004107 0.000000437 -0.000000725 -0.000006835 -0.000016082 0.000005883 0.000003922 0.000002050 -0.000005130 -0.000001227 0.000008878 0.000002019 0.000005695 0.000004644 -0.000005063 -0.000004078 0.000002960 0.000006743 -0.000004082 -0.000000481 -0.000007161 -0.000003500 0.000003401 -0.000002784 0.000004114 -0.000008956 -0.000001018 0.000000729 -0.000001781 0.000003156 0.000001708 -0.000002426 0.000000761 0.000007214 -0.000005255 -0.000001409 -0.000003278 -0.000003990 -0.000001001 0.000003189 -0.000009116 -0.000008238 -0.000000364 -0.000004245 0.000003088 0.000006621 0.000003574 -0.000000443 -0.000007924 0.000001196 0.000006303 -0.000009526 -0.000018183 0.000003815 0.000000212 0.000005875 0.000001712 0.000000696 -0.000005072 0.000006049 -0.000002800 0.000002506 0.000006556 -0.000005377 0.000001593 -0.000005401 0.000003526 0.000001767 -0.000000900 -0.000004663 -0.000004088 -0.000004741 -0.000005439 -0.000005199 -0.000004005 0.000005570 -0.000005774 0.000001612 -0.000000370 244.2059999999999 AuxInfo=1/0/N:20,8,9,17,18,19,16,14,15,11,12,5,7,10,4,13,6,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,19.1/rA:48NN1CCCC3CCCC2C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s4;s2s3;s6;s6;;s11s13;s12s13;s13;s1;s1;s16;s19;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000026892 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:20,8,9,17,18,19,16,14,15,11,12,5,7,10,4,13,6,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,19.1/rA:48NN1CCCC3CCCC2C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s4;s2s3;s6;s6;;s11s13;s12s13;s13;s1;s1;s16;s19;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9853.inp" -scrdir="/scratch/" chk=000026892-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026892 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 14 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 1 14.0030740 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 1.0078250 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000016 0.042188 0.009294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.842156e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.8374399954 256 592 256 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:20,8,9,17,18,19,16,14,15,11,12,5,7,10,4,13,6,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,19.1/rA:48NN1CCCC3CCCC2C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s4;s2s3;s6;s6;;s11s13;s12s13;s13;s1;s1;s16;s19;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011898 0.000000 3.923319 2.676743 0.000000 5.109239 3.501758 1.594915 0.000000 2.505428 3.489203 1.573272 2.605189 0.000000 4.452570 3.548542 1.550622 2.571878 2.562165 0.000000 1.484393 3.785510 2.614287 4.007525 1.543263 3.070553 0.000000 5.341625 3.768004 2.621882 1.546714 3.060904 3.965499 4.515423 0.000000 6.463654 3.743183 2.598764 1.546848 3.982876 3.037225 5.211084 2.538268 0.000000 4.362621 1.193447 1.483613 2.489395 2.471109 2.494389 3.034925 3.043145 3.003174 0.000000 4.765653 4.927269 2.562162 3.134228 3.098110 1.419408 3.641675 4.557036 3.678932 3.813782 0.000000 5.234026 3.542709 2.605719 3.663266 3.690067 1.415476 3.789935 5.018423 3.669710 2.847362 2.429567 0.000000 6.382563 5.988243 4.426454 5.168965 5.174707 2.876394 5.198635 6.683307 5.143761 5.164483 2.465004 2.466978 0.000000 5.740618 5.971990 3.870498 4.435077 4.415726 2.462065 4.677459 5.911384 4.687453 4.955262 1.409538 2.809298 1.419340 0.000000 6.135663 4.896618 3.900960 4.824449 4.850308 2.460134 4.794882 6.275398 4.681535 4.259592 2.806437 1.412903 1.416527 2.425362 0.000000 7.622497 7.405636 5.946493 6.644691 6.634487 4.396527 6.538765 8.171558 6.519279 6.645682 3.860057 3.864432 1.520639 2.560022 2.561161 0.000000 1.477376 6.191243 4.564047 5.563719 3.125921 4.839577 2.470534 5.908549 6.966690 5.364242 4.709446 5.766840 6.377587 5.534703 6.457805 7.488442 0.000000 1.477976 5.558418 5.037446 6.365884 3.796053 5.452507 2.458124 6.583063 7.620929 5.163870 5.882944 5.945052 7.119815 6.698830 6.754542 8.244298 2.443188 0.000000 7.543740 8.084948 6.672296 7.592875 7.068549 5.172509 6.662877 9.060881 7.695473 7.352073 4.616418 4.665397 2.560288 3.377226 3.439155 1.555638 7.301415 7.958622 0.000000 9.007279 9.550249 8.190233 9.048899 8.604013 6.673396 8.182127 10.539078 9.056959 8.852888 6.067806 6.108338 3.932071 4.750200 4.797397 2.575531 8.691219 9.353759 1.543038 0.000000 5.192263 4.510352 2.165874 1.109365 2.798669 2.725550 4.228684 2.168233 2.167051 3.410504 2.740015 4.000653 4.986726 4.006435 4.954468 6.394306 5.344870 6.558442 7.327084 8.745059 0.000000 2.689206 3.509194 2.206862 2.835108 1.103067 3.518519 2.150599 2.688057 4.269975 2.700575 4.122082 4.590870 6.240030 5.477343 5.839662 7.715543 3.477075 3.921125 8.167081 9.704036 3.174026 0.000000 2.787967 4.508586 2.176419 2.772343 1.106616 2.805484 2.192985 3.309600 4.214588 3.411344 2.802372 4.118870 5.109666 4.097456 5.089045 6.504424 2.849018 4.224821 6.926163 8.424580 2.510409 1.779402 0.000000 2.165071 4.221788 2.857340 4.324892 2.196470 2.700264 1.118629 5.146221 5.361726 3.420098 3.095642 3.241305 4.296914 3.879560 3.997164 5.549188 2.691916 2.892162 5.573414 7.082863 4.423622 3.087576 2.564144 0.000000 2.103156 3.100669 2.832923 4.299512 2.164056 3.410697 1.106532 4.697589 5.339113 2.669214 4.305317 3.815860 5.595626 5.307437 4.920934 6.938318 3.391896 2.533821 7.084870 8.594852 4.769384 2.482105 3.091570 1.788288 0.000000 5.503949 3.108764 2.869393 2.201380 3.386699 4.309562 4.639357 1.105942 2.859826 2.712438 5.170719 5.139286 7.103747 6.508187 6.485541 8.609609 6.312328 6.577595 9.481806 10.975504 3.097558 2.868002 3.932911 5.355296 4.558909 0.000000 6.368870 4.664119 3.571447 2.181445 4.089115 4.750609 5.581259 1.105313 2.703829 4.011601 5.193721 5.788104 7.292410 6.478590 6.965347 8.732765 6.826266 7.646712 9.729351 11.162746 2.543762 3.730951 4.172383 6.166077 5.799617 1.784085 0.000000 4.755185 4.278014 2.934034 2.219785 2.768770 4.323773 4.208860 1.103428 3.514294 3.511253 4.760870 5.508257 7.059061 6.158002 6.753596 8.545021 5.230848 6.045828 9.293008 10.790441 2.495769 2.159635 2.873395 4.963529 4.519914 1.790404 1.780804 0.000000 7.290607 4.706668 3.557389 2.186796 4.785209 4.012386 6.129863 2.766549 1.105079 4.023211 4.414778 4.701022 5.916306 5.361715 5.600626 7.212017 7.696232 8.520390 8.462170 9.766481 2.500488 4.960521 4.864995 6.320337 6.322170 3.216155 2.469043 3.746955 0.000000 6.718452 3.124845 2.899490 2.198547 4.331840 3.489144 5.423264 2.799605 1.105937 2.720973 4.426722 3.824390 5.656988 5.413081 4.935116 7.030352 7.425918 7.741721 8.184477 9.549936 3.096422 4.491121 4.803687 5.651529 5.323280 2.675113 3.034302 3.853009 1.785570 0.000000 6.682127 4.123136 2.824846 2.209621 4.292575 2.652775 5.346980 3.513355 1.103490 3.343543 3.164679 3.066729 4.237473 3.918946 3.841050 5.537432 7.092899 7.796869 6.796614 8.100466 2.529294 4.818753 4.450729 5.265206 5.522548 3.870978 3.733994 4.386792 1.787999 1.789384 0.000000 4.615720 5.376865 2.755319 2.995786 2.928018 2.186088 3.725279 4.238322 3.828648 4.195873 1.096592 3.430637 3.447175 2.164089 3.902822 4.723292 4.349691 5.895733 5.398809 6.802560 2.283066 3.843249 2.275546 3.384438 4.558025 5.026400 4.798507 4.263055 4.386814 4.709530 3.538067 0.000000 5.446326 2.809063 2.821387 3.919149 3.965857 2.177363 3.978483 5.079586 3.806351 2.459996 3.427775 1.095864 3.451369 3.905064 2.172412 4.732589 6.222658 6.005088 5.477380 6.871324 4.513186 4.693862 4.630986 3.618995 3.693577 4.961568 5.884629 5.642564 4.884054 3.638200 3.374684 4.345527 0.000000 6.274112 6.994229 4.732592 5.127452 5.099720 3.449710 5.390771 6.549654 5.429483 5.933104 2.170628 3.906539 2.178025 1.097312 3.423285 2.763232 5.817776 7.270581 3.426947 4.607055 4.499613 6.137828 4.574312 4.593409 6.143025 7.261396 7.028304 6.709362 5.958539 6.262642 4.679207 2.478942 5.002328 0.000000 6.908930 5.292405 4.775970 5.720683 5.761235 3.446414 5.570794 7.128374 5.419736 4.871179 3.903474 2.171895 2.175586 3.423715 1.097113 2.766660 7.322618 7.360736 3.536475 4.695053 5.951929 6.707118 6.098894 4.769054 5.536483 7.223903 7.815475 7.664600 6.338797 5.510909 4.561936 4.999903 2.488469 4.336044 0.000000 8.198291 8.112107 6.416990 6.901238 7.097300 4.899963 7.165015 8.433156 6.739436 7.268816 4.112246 4.594758 2.168030 2.728313 3.406921 1.108286 7.917166 8.939066 2.177271 2.786517 6.501650 8.169167 6.817867 6.213457 7.672373 8.981150 8.886163 8.799324 7.291223 7.373265 5.735767 4.805463 5.534896 2.539779 3.728881 0.000000 8.358052 7.564526 6.429813 7.108824 7.283441 4.898580 7.183476 8.639549 6.775663 6.937071 4.606276 4.097676 2.166844 3.427744 2.701798 1.107739 8.363742 8.911220 2.178183 2.790072 6.982817 8.334481 7.273349 6.223235 7.443728 8.983328 9.177796 9.119730 7.469812 7.161358 5.743687 5.550677 4.787594 3.761694 2.491135 1.778665 0.000000 2.132180 6.189959 4.214857 4.949110 2.803409 4.556307 2.731875 5.274126 6.394594 5.236257 4.256596 5.682296 6.213703 5.183410 6.405135 7.376489 1.103660 3.402446 7.365596 8.767500 4.574807 3.150460 2.184484 2.995570 3.770832 5.835997 6.094687 4.554839 7.013633 6.970367 6.560006 3.677353 6.232922 5.382063 7.366281 7.679347 8.287886 0.000000 2.118922 7.061954 5.570170 6.493894 4.064801 5.934354 3.417679 6.670125 7.945544 6.303855 5.784349 6.858703 7.440944 6.582931 7.543862 8.498166 1.104634 2.653641 8.215455 9.549717 6.261014 4.209186 3.780346 3.729380 4.207393 7.053640 7.554177 5.877480 8.630968 8.391969 8.132232 5.355177 7.277402 6.791003 8.388481 8.905516 9.393496 1.781648 0.000000 2.175731 6.562153 4.865172 5.971917 3.641434 4.781954 2.801583 6.559274 7.256304 5.711321 4.495962 5.561255 5.817493 5.058857 6.024280 6.775463 1.120691 2.794748 6.421535 7.750946 5.693623 4.241293 3.326152 2.554460 3.721864 6.991482 7.475803 6.001950 8.032168 7.753803 7.212295 4.272761 6.117215 5.270242 6.847675 7.215038 7.681684 1.799091 1.801414 0.000000 2.121884 5.013379 5.036901 6.386241 3.965764 5.599801 2.685765 6.495252 7.552321 4.845262 6.271437 5.958818 7.451341 7.152813 6.882286 8.632122 3.396761 1.104189 8.436357 9.852336 6.758684 3.936027 4.634551 3.274764 2.291476 6.304890 7.581064 6.042672 8.482057 7.515387 7.794818 6.379071 5.816765 7.844698 7.397894 9.396729 9.192825 4.231760 3.648519 3.812734 0.000000 2.182003 5.932919 5.374950 6.814167 4.300667 5.480527 2.808575 7.247215 7.967455 5.529263 5.836836 5.788691 6.716223 6.437901 6.395085 7.696610 2.790259 1.120034 7.242814 8.568803 6.964851 4.661471 4.675767 2.804837 2.899320 7.273707 8.318567 6.804400 8.919503 8.109364 7.992875 5.984862 5.900644 6.988777 6.916830 8.440598 8.349983 3.821428 3.090931 2.678151 1.800159 0.000000 2.121081 6.517172 5.952335 7.172871 4.585422 6.435595 3.409443 7.251232 8.507430 6.130899 6.760046 7.009335 8.082823 7.577101 7.801196 9.169961 2.668030 1.105052 8.808772 10.161480 7.299653 4.565648 4.879104 3.880529 3.563955 7.273976 8.276675 6.586947 9.351662 8.659319 8.737597 6.651389 7.096984 8.056227 8.428523 9.819107 9.885533 3.654267 2.398396 3.125803 1.787237 1.798509 0.000000 7.170273 7.621767 6.508883 7.606782 6.874459 5.071043 6.279948 9.025766 7.746095 7.004202 4.788090 4.384475 2.786851 3.757717 3.224215 2.183720 7.092403 7.416297 1.107815 2.185083 7.481797 7.947351 6.887443 5.182529 6.565446 9.332087 9.781743 9.254683 8.612499 8.109184 6.902428 5.656202 5.040995 4.064709 3.141393 3.089430 2.527836 7.300691 7.999598 6.218011 7.810379 6.635806 8.298279 0.000000 6.978444 8.159287 6.491412 7.409340 6.672232 5.067819 6.253382 8.824383 7.710781 7.327180 4.312065 4.846906 2.785054 3.131331 3.829660 2.184268 6.556177 7.444256 1.107947 2.185326 7.031983 7.769022 6.400909 5.165312 6.817438 9.325284 9.505141 8.935213 8.455071 8.292562 6.892530 4.924983 5.749537 2.971380 4.186360 2.529341 3.090314 6.598768 7.417148 5.628000 8.043311 6.743952 8.213982 1.772994 0.000000 9.509302 10.130291 8.560499 9.263637 8.983449 7.039870 8.704871 10.766283 9.245098 9.352347 6.255668 6.621029 4.256728 4.870558 5.326729 2.844300 9.070634 9.978319 2.199305 1.106478 8.848003 10.085663 8.685891 7.628577 9.212344 11.292476 11.307429 11.013507 9.854100 9.833498 8.267487 6.881789 7.472108 4.503007 5.348698 2.601869 3.159241 9.033382 9.918686 8.143796 10.537063 9.247950 10.755399 3.111341 2.550663 0.000000 9.652940 9.696203 8.570546 9.418963 9.134003 7.038548 8.723887 10.929018 9.268892 9.096396 6.591614 6.283880 4.252957 5.293968 4.901622 2.837497 9.469706 9.959449 2.198105 1.106406 9.207701 10.222929 9.051293 7.640369 9.025789 11.294089 11.537817 11.272803 9.984080 9.672367 8.269398 7.423253 6.933762 5.290178 4.566127 3.145508 2.598431 9.562361 10.366684 8.567198 10.360770 9.171679 10.823047 2.553120 3.110802 1.786057 0.000000 9.172527 10.126025 8.804353 9.767954 9.063765 7.335105 8.485150 11.217748 9.893335 9.449152 6.738954 6.795225 4.752936 5.487347 5.552174 3.539872 8.801399 9.382229 2.200060 1.105272 9.462591 10.154524 8.883917 7.368210 8.898804 11.641072 11.898139 11.391679 10.643617 10.373872 8.981505 7.427177 7.522794 5.317731 5.437850 3.804606 3.804509 8.981417 9.576239 7.790518 9.923919 8.512547 10.121088 2.529894 2.534531 1.786940 1.786814 0.000000 C18H28N2 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 0 244.2059999999999 AuxInfo=1/0/N:20,8,9,17,18,19,16,14,15,11,12,5,7,10,4,13,6,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,19.1/rA:48NN1CCCC3CCCC2C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s4;s2s3;s6;s6;;s11s13;s12s13;s13;s1;s1;s16;s19;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3778356 0.1984626 0.1532084 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= 77532 LenC2= 13721 LenP2D= 42773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.59D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 245 246 246 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -810.647403920639 -810.765442576729 -0.118038656090 -810.951846147242 -0.186403570513 -809.861296432651 1.090549714591 -810.895308530980 -1.034012098329 -811.052827917784 -0.157519386804 -811.054011711892 -0.001183794107 -811.054274771417 -0.000263059525 -811.054301575169 -0.000026803752 -811.054318723031 -0.000017147862 -811.054320314086 -0.000001591055 -811.054318145866 0.000002168219 -811.054321384578 -0.000003238712 -811.054321497666 -0.000000113088 -811.054321499387 -0.000000001720 -811.054321499498 -0.000000000111 -811.054321499536 -0.000000000038 -811.054321500 17 8.065806384297e+02 -4.978990967736e+03 1.812518567812e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218758 IEndB= 218758 NGot= 402653184 MDV= 402516859 LenX= 402516859 LenY= 402450882 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.13D+02 9.24D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 7.53D+01 1.70D+00. 144 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 2.96D-01 3.42D-02. 144 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 7.32D-05 6.00D-04. 61 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 9.59D-09 1.28D-05. 3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 7.15D-13 6.03D-08. 1 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 4.45D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 641 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.313 -8.865 180.435 3.521 -6.001 185.610 381.091 -9.843 257.572 15.456 -27.711 384.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6763.100S 2017-04-30T10:40:02.000+02:00 -14.00903 -13.98702 -9.95785 -9.94161 -9.92354 -9.92061 -9.91611 -9.91528 -9.91031 -9.90852 -9.90836 -9.90655 -9.90640 -9.90624 -9.90472 -9.90016 -9.89722 -9.88577 -9.88567 -9.88143 -0.83666 -0.83146 -0.79189 -0.76177 -0.72047 -0.69830 -0.67905 -0.67692 -0.64145 -0.63334 -0.61787 -0.60570 -0.57562 -0.55665 -0.54000 -0.52685 -0.51895 -0.51317 -0.47190 -0.43429 -0.43049 -0.42241 -0.41688 -0.41022 -0.40532 -0.39410 -0.39346 -0.38927 -0.37681 -0.37485 -0.37009 -0.36311 -0.35433 -0.34306 -0.34156 -0.33453 -0.33233 -0.32903 -0.32277 -0.31794 -0.31659 -0.30680 -0.30467 -0.30286 -0.29957 -0.29692 -0.29460 -0.29032 -0.28833 -0.28459 -0.27606 -0.27331 -0.23003 -0.21643 -0.15770 -0.04466 -0.03996 -0.00919 -0.00652 0.06816 0.07352 0.07556 0.07966 0.08783 0.09014 0.10025 0.10795 0.11152 0.11196 0.11652 0.11742 0.12635 0.12828 0.13494 0.13866 0.13940 0.14401 0.14848 0.15308 0.15445 0.16110 0.16250 0.16588 0.16716 0.17288 0.17456 0.17882 0.18335 0.18692 0.19006 0.19368 0.19427 0.19668 0.20429 0.20662 0.21191 0.21449 0.21636 0.22390 0.23115 0.24024 0.24266 0.25523 0.26031 0.26326 0.26674 0.26976 0.27934 0.28219 0.28960 0.29210 0.29678 0.30450 0.30838 0.31518 0.32102 0.32312 0.32816 0.33781 0.34239 0.35170 0.35904 0.36548 0.36892 0.37693 0.38326 0.38694 0.38806 0.39355 0.39999 0.40331 0.41085 0.41644 0.42259 0.42681 0.43670 0.44562 0.45479 0.46307 0.46991 0.47759 0.49043 0.49476 0.50506 0.50929 0.51578 0.52458 0.54226 0.56739 0.56837 0.57581 0.58413 0.60592 0.63609 0.63827 0.64035 0.65403 0.67170 0.68195 0.68575 0.69650 0.74081 0.74704 0.77434 0.79124 0.80256 0.82010 0.83717 0.85368 0.87039 0.90107 0.90664 0.91028 0.91686 0.94137 0.97054 0.97959 0.98797 0.99766 1.00554 1.01561 1.02671 1.03677 1.04362 1.05189 1.05740 1.06338 1.07393 1.08279 1.08736 1.09363 1.11118 1.11329 1.11824 1.12879 1.13815 1.14003 1.15595 1.16245 1.17097 1.18400 1.23262 1.23862 1.24902 1.25923 1.27065 1.28966 1.31798 1.33356 1.38523 1.40418 1.42613 1.44984 1.46833 1.51303 1.54760 22.34982 22.49524 22.53086 22.54991 22.57739 22.58705 22.59125 22.59925 22.61366 22.63892 22.65630 22.66114 22.66429 22.67751 22.69270 22.73279 22.73655 22.79670 31.51705 31.53580 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 N 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 H -0.080171 -0.021701 0.262536 -0.076877 -0.482904 0.391745 -0.388640 -0.743925 -0.728794 -0.317302 -0.395300 -0.387929 0.506780 -0.447319 -0.432873 -0.537956 -0.620284 -0.620176 -0.358980 -0.684564 0.207791 0.247821 0.209056 0.208293 0.237520 0.242591 0.215218 0.227426 0.211032 0.234552 0.242116 0.221730 0.252633 0.231959 0.233584 0.200984 0.203596 0.220768 0.222339 0.188814 0.232613 0.187255 0.219657 0.212470 0.209765 0.210154 0.211588 0.221309 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 N N C C C C C C C C C C C C C C C C C C -0.080171 -0.021701 0.262536 0.130914 -0.026027 0.391745 0.057172 -0.058689 -0.041094 -0.317302 -0.173570 -0.135296 0.506780 -0.215360 -0.199289 -0.133376 0.011638 0.019349 0.063255 -0.041513 0.00000 -1.10181960e+00 4.47462372e-01 -1.31980350e+00 2.48313128e+02 -8.86496820e+00 1.80435192e+02 3.52103609e+00 -6.00125958e+00 1.85609681e+02 -9.0214 -6.9934 -0.0007 -0.0004 0.0003 3.3307 24.5100 27.0529 30.3184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2602 26.6337 30.0864 45.9995 50.4946 66.0589 77.0285 82.5643 104.1859 117.2314 126.6664 138.4254 193.5737 203.9560 209.7204 217.9019 221.3878 229.1059 231.0709 247.2216 274.2293 282.0622 315.5704 342.1922 350.5551 362.3222 383.0324 406.0675 411.0818 418.5897 446.2952 459.1397 478.4664 546.1421 609.6078 610.8015 637.2864 673.4393 741.7417 744.9351 779.3442 806.9875 811.0246 834.9338 852.5115 866.5992 868.8715 893.4371 903.8178 919.5614 949.5331 957.1834 964.5456 979.2870 1006.9141 1018.6427 1032.2280 1037.1591 1049.0086 1056.1203 1061.7032 1083.5720 1093.0040 1094.1642 1121.7570 1132.1808 1134.4162 1143.7565 1170.8895 1176.7128 1200.2166 1214.4069 1221.6005 1223.4151 1257.3554 1264.6387 1281.8427 1282.7409 1283.5973 1304.1167 1314.6592 1318.1838 1320.7044 1338.4371 1372.5829 1377.5217 1383.5651 1390.6078 1401.7395 1407.9844 1419.1031 1442.4459 1460.2883 1462.7416 1467.6405 1469.7352 1471.1818 1471.9871 1476.2552 1476.7042 1477.3665 1480.6106 1484.8686 1487.0937 1489.0091 1493.0045 1503.0557 1578.4971 1621.6941 2178.5311 2845.7265 2856.9092 2877.1189 2972.3884 2974.5083 2980.6740 2982.4802 2983.5209 2983.8181 3000.8765 3016.7804 3019.6178 3022.5156 3026.5700 3042.7382 3070.6015 3071.9241 3074.4175 3076.0763 3077.5655 3079.9323 3082.9443 3087.1337 3089.9154 3110.5711 3118.5467 3134.4229 3144.8742 3.6809 2.5387 2.7141 3.5602 2.7488 3.1817 1.8325 4.0278 3.1890 2.9509 5.8767 4.2003 1.8293 2.3419 1.5207 1.4546 1.3124 1.5103 1.1659 1.4352 2.3407 2.8251 2.7425 2.9280 2.6501 2.8858 3.3384 2.8542 2.4760 3.6861 2.4942 3.7149 4.7651 2.8923 4.2492 3.5551 6.9055 4.0282 3.7033 1.1157 1.4995 2.6260 3.4631 2.1976 1.3314 1.7862 1.5519 1.8899 2.1908 1.1698 1.9126 1.4816 1.6688 1.3927 3.5732 2.9043 1.6994 2.2191 2.9040 1.8239 1.4332 2.0470 1.5588 2.1425 1.7007 1.4902 1.8899 1.7211 2.3327 2.0177 1.1329 3.1079 1.4060 2.1134 2.0136 1.9224 1.2985 1.2305 1.3452 1.3962 1.3290 1.2904 1.3236 1.4679 3.3525 1.5198 1.2310 1.2135 1.2110 2.8903 1.1424 1.1650 1.0646 1.0564 1.0540 1.0797 1.0556 1.0440 1.0514 1.0609 1.0442 1.0799 1.0519 1.0611 1.0899 1.0484 2.5039 6.7087 6.3695 12.6454 1.0573 1.0590 1.0667 1.0482 1.0463 1.0375 1.0814 1.0591 1.0379 1.0646 1.0999 1.0726 1.0854 1.0725 1.1034 1.0997 1.1013 1.0992 1.0997 1.1000 1.1003 1.1005 1.0991 1.0986 1.0864 1.0882 1.0957 1.0959 0.0013 0.0011 0.0014 0.0044 0.0041 0.0082 0.0064 0.0162 0.0204 0.0239 0.0556 0.0474 0.0404 0.0574 0.0394 0.0407 0.0379 0.0467 0.0367 0.0517 0.1037 0.1324 0.1609 0.2020 0.1919 0.2232 0.2886 0.2773 0.2465 0.3805 0.2927 0.4614 0.6427 0.5083 0.9304 0.7815 1.6524 1.0764 1.2004 0.3648 0.5366 1.0076 1.3421 0.9026 0.5701 0.7904 0.6903 0.8888 1.0544 0.5828 1.0160 0.7998 0.9147 0.7869 2.1345 1.7756 1.0668 1.4064 1.8828 1.1986 0.9518 1.4161 1.0972 1.5113 1.2609 1.1254 1.4330 1.3266 1.8842 1.6461 0.9615 2.7005 1.2362 1.8637 1.8756 1.8115 1.2570 1.1929 1.3059 1.3991 1.3533 1.3211 1.3603 1.5493 3.7213 1.6992 1.3884 1.3826 1.4019 3.3758 1.3555 1.4282 1.3375 1.3317 1.3376 1.3741 1.3461 1.3328 1.3500 1.3630 1.3428 1.3948 1.3664 1.3826 1.4237 1.3769 3.3328 9.8486 9.8695 35.3598 5.0446 5.0927 5.2025 5.4566 5.4544 5.4310 5.6674 5.5547 5.4441 5.6482 5.8979 5.7625 5.8424 5.7883 6.0189 6.1089 6.1233 6.1215 6.1307 6.1384 6.1494 6.1625 6.1716 6.1799 6.1935 6.2351 6.3423 6.3862 0.0947 0.4427 0.1703 0.0715 0.0556 0.1125 0.1169 3.2940 0.2220 1.4846 2.2238 1.4546 0.1807 0.3194 0.6900 0.6965 0.0526 0.3202 0.0439 0.5195 0.9458 2.4971 0.1050 2.4818 6.3290 0.4360 0.2251 0.0505 0.5784 1.2361 0.3631 0.5773 1.7738 18.7327 0.6105 1.1098 0.0254 16.1644 1.1262 4.6274 8.3181 11.4208 8.9477 32.9443 0.7976 6.5263 6.5009 0.6798 4.7223 5.1626 3.2692 2.2347 2.3956 0.1223 12.5154 1.2137 29.3272 23.6487 0.4033 2.8197 1.4833 6.1946 6.6446 22.0825 20.1726 6.1415 1.9880 17.2906 0.7135 11.3286 1.7901 8.9840 0.2728 0.3686 4.3126 8.4053 1.0637 0.6381 0.3097 0.1830 12.8272 0.6016 2.9015 1.7330 3.4572 2.5057 20.8077 10.0698 22.2504 4.9178 3.5903 2.1196 5.1066 19.3751 0.9689 0.1720 6.9441 3.4550 17.5265 2.2007 11.6091 12.7215 14.6300 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