Gaussian 09 GINC-KIMIK2076 CBGUSER 000087501 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,19,20,10,17,18,12,15,16,14,3,2,1/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9132.inp" -scrdir="/scratch/" chk=000087501.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 000087501 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 12 14 14 16 46 47 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 37 38 39 40 41 15 16 17 18 19 42 20 43 20 44 45 1.4202 1.3623 1.2212 1.4128 1.0104 1.0116 1.5314 1.5302 1.0971 1.0972 1.5302 1.0973 1.097 1.5309 1.0967 1.0967 1.5305 1.0966 1.0968 1.5315 1.0967 1.0965 1.5286 1.097 1.0968 1.5239 1.0968 1.096 1.5203 1.0962 1.0962 1.0963 1.0965 1.0947 1.0948 1.0945 1.4847 1.395 1.3949 1.395 1.395 1.0868 1.3949 1.0871 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 16 46 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 1 1 1 10 10 37 11 11 11 39 39 40 1 1 2 14 14 16 3 3 15 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 46 47 47 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 10 37 38 37 38 38 39 40 41 40 41 41 2 15 15 16 17 17 15 18 18 19 42 42 20 43 43 20 44 44 19 45 45 116.1093 120.8371 119.6901 119.4641 113.4299 108.9154 109.0542 109.4107 109.063 106.7512 113.4345 108.782 109.1734 109.1056 109.3851 106.7417 111.2093 109.4243 109.5473 109.756 109.6165 107.1998 111.2024 109.569 109.412 109.8421 109.5341 107.193 111.2757 109.6999 109.1342 109.5376 109.9588 107.1424 111.3415 109.5311 109.6291 109.4499 109.6598 107.1341 112.218 108.7144 109.8674 108.9552 109.3419 107.6291 111.4876 109.8851 109.8436 109.0627 109.2376 107.2224 109.9521 109.349 109.6419 109.1661 109.8949 108.8151 110.9893 111.0152 110.259 108.3056 108.0881 108.0774 125.9211 110.8187 123.2601 121.3425 118.6627 119.9948 120.8918 119.1099 119.9982 120.0034 121.8226 118.1681 119.9999 120.7679 119.2321 119.9994 120.0225 119.9778 120.0042 120.0121 119.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 14 14 14 12 12 46 46 47 47 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 1 1 2 2 14 14 17 17 14 14 16 16 3 3 15 15 15 15 42 42 16 16 43 43 17 17 44 44 1 1 1 1 1 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 14 14 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 37 38 2 15 15 18 15 18 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 16 17 16 17 3 18 3 18 19 42 19 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 45 -179.9916 -60.1465 59.0806 -0.0118 -179.937 0.909 -179.1079 179.8329 -0.184 -176.9428 -55.3279 60.8001 60.9583 -177.4267 -61.2987 -55.1893 66.4256 -177.4464 -178.7569 59.8236 -57.43 -56.934 -178.3535 64.393 59.4945 -61.925 -179.1786 177.0383 -61.3413 55.9095 55.6044 177.2248 -65.5243 -60.8223 60.7981 178.049 -178.7802 59.8461 -57.2578 -57.5546 -178.9284 63.9678 59.9334 -61.4403 -178.5442 -178.4476 -57.2546 60.0293 60.0913 -178.7157 -61.4318 -57.3904 63.8025 -178.9136 178.6501 58.0636 -59.479 -59.8815 179.5321 61.9894 57.6096 -62.9769 179.4805 178.6248 57.5845 -60.1426 57.3844 -63.6559 178.617 -59.87 179.0898 61.3626 -60.8278 179.216 59.9478 59.6194 -60.3369 -179.605 177.002 57.0457 -62.2224 60.1758 -60.3392 179.9167 -178.3052 61.1798 -58.5644 -61.409 178.0759 58.3318 -150.0683 29.9277 30.0042 -149.9999 -0.0223 179.9947 179.9817 -0.0012 179.9999 0.9006 -0.0041 -179.1033 -179.9737 0.0016 0.0096 179.9849 0.001 -179.7894 179.1329 -0.6576 -0.0126 179.9415 -179.9883 -0.0342 0.0074 -179.9468 179.7979 -0.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 282 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 11413 LenP2D= 34905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.58D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00311 0.00350 0.00354 0.00361 0.00365 0.00376 0.00395 0.00440 0.00497 0.00834 0.01522 0.01770 0.01863 0.01996 0.02099 0.02154 0.02155 0.02157 0.02157 0.02165 0.02195 0.03450 0.03452 0.03461 0.03464 0.03485 0.03495 0.03547 0.03718 0.04597 0.04794 0.04806 0.04808 0.04812 0.04816 0.04819 0.04832 0.04878 0.05364 0.05528 0.05541 0.05621 0.06313 0.08360 0.08440 0.08448 0.08459 0.08461 0.08469 0.08472 0.08535 0.11179 0.12204 0.12276 0.12290 0.12295 0.12299 0.12302 0.12313 0.12422 0.13558 0.15052 0.15764 0.15973 0.16000 0.16001 0.16001 0.16006 0.16016 0.16058 0.21333 0.21777 0.21878 0.21907 0.21909 0.21914 0.21922 0.21948 0.22002 0.22365 0.22637 0.23814 0.24429 0.24898 0.25006 0.27804 0.29286 0.29321 0.29356 0.29385 0.29403 0.29543 0.29858 0.30052 0.30885 0.31438 0.33974 0.33989 0.33998 0.34008 0.34020 0.34026 0.34042 0.34046 0.34050 0.34054 0.34061 0.34070 0.34075 0.34078 0.34098 0.34104 0.34190 0.34253 0.34273 0.34302 0.34885 0.35150 0.35225 0.35277 0.35376 0.37886 0.41145 0.42486 0.44080 0.44950 0.45673 0.45783 0.46083 0.46301 0.47439 0.49911 0.67066 0.88498 RFO step: Lambda=-1.17436253D-08. 1 2 0.00092517 0.00000040 0.00000028 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.82144 2.63733 2.40655 2.60809 1.94130 1.92094 2.92017 2.92023 2.09801 2.09778 2.92061 2.09815 2.09828 2.91914 2.09813 2.09887 2.92030 2.09822 2.09818 2.91931 2.09813 2.09268 2.92143 2.09827 2.09831 2.88933 2.09326 2.09695 2.91798 2.09629 2.09630 2.08900 2.08994 2.09105 2.09106 2.08947 2.78220 2.73089 2.69280 2.70594 2.65041 2.06657 2.64816 2.07272 2.68861 2.06779 2.07174 2.02595 2.05792 2.10047 2.12479 1.97820 1.90727 1.90751 1.90662 1.90657 1.85353 1.97849 1.90710 1.90742 1.90662 1.90637 1.85370 1.97592 1.90659 1.90609 1.90699 1.91027 1.85400 1.97889 1.90656 1.90682 1.90694 1.90688 1.85358 1.96976 1.90879 1.91379 1.90653 1.90341 1.85822 1.97861 1.90830 1.90837 1.90543 1.90542 1.85353 1.98657 1.91812 1.91254 1.90259 1.87747 1.86209 1.97243 1.90482 1.90474 1.91203 1.91200 1.85405 1.86810 1.88799 1.89343 1.96212 1.96052 1.88932 1.93682 1.93673 1.94720 1.87766 1.88132 1.88130 2.11242 1.97954 2.19123 2.09136 2.10792 2.08390 2.12024 2.09949 2.06346 2.12072 2.05648 2.10598 2.11168 2.07322 2.09829 2.07752 2.10393 2.10174 2.10909 2.08240 2.09169 3.09341 -1.07163 0.97411 -0.00707 3.13436 0.00202 -3.14003 -3.14042 0.00072 3.13323 -1.01908 1.00245 1.00242 3.13330 -1.12836 -1.01905 1.11182 3.13335 3.12993 1.00070 -1.02017 -1.02208 3.13187 1.11100 0.99851 -1.13073 3.13159 3.13728 -1.01475 1.00600 1.00613 3.13729 -1.12515 -1.01454 1.11662 3.13737 3.12556 0.99951 -1.03199 -1.02861 3.12852 1.09702 0.99481 -1.13124 3.12044 3.13837 -1.01450 1.00803 1.00743 3.13774 -1.12291 -1.01357 1.11674 3.13928 3.13379 0.99432 -1.04654 -1.02207 3.12164 1.08078 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0.00044 0.00048 0.00050 0.00051 0.00050 0.00053 0.00053 0.00050 0.00053 0.00053 0.00009 0.00011 0.00011 0.00009 0.00011 0.00011 0.00010 0.00012 0.00012 0.00073 0.00073 0.00075 0.00072 0.00072 0.00074 0.00073 0.00072 0.00074 -0.00011 -0.00012 -0.00012 -0.00013 -0.00014 -0.00014 -0.00012 -0.00013 -0.00013 0.00005 0.00002 0.00006 0.00006 0.00003 0.00006 0.00006 0.00003 0.00007 -0.00017 -0.00017 -0.00016 -0.00016 -0.00016 -0.00015 -0.00016 -0.00016 -0.00015 -0.00021 -0.00012 -0.00013 -0.00018 -0.00008 -0.00010 -0.00022 -0.00013 -0.00014 -0.00007 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 -0.00011 -0.00011 0.00001 -0.00013 -0.00002 -0.00016 -0.00016 -0.00018 -0.00002 -0.00005 0.00012 0.00016 -0.00002 0.00002 0.00003 0.00003 0.00005 0.00006 0.00008 -0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00000 -0.00003 -0.00007 -0.00005 0.00001 0.00004 2.82138 2.63750 2.40648 2.60811 1.94130 1.92094 2.92016 2.92021 2.09801 2.09778 2.92059 2.09815 2.09827 2.91913 2.09813 2.09887 2.92028 2.09822 2.09818 2.91929 2.09812 2.09268 2.92142 2.09826 2.09830 2.88933 2.09327 2.09694 2.91797 2.09629 2.09629 2.08900 2.08993 2.09105 2.09105 2.08947 2.78214 2.73089 2.69282 2.70589 2.65040 2.06657 2.64818 2.07272 2.68862 2.06779 2.07173 2.02586 2.05793 2.10049 2.12476 1.97821 1.90728 1.90749 1.90664 1.90656 1.85353 1.97849 1.90709 1.90743 1.90663 1.90637 1.85368 1.97591 1.90660 1.90608 1.90697 1.91031 1.85399 1.97889 1.90656 1.90682 1.90695 1.90686 1.85357 1.96975 1.90880 1.91377 1.90654 1.90344 1.85820 1.97860 1.90830 1.90838 1.90544 1.90543 1.85353 1.98662 1.91812 1.91254 1.90259 1.87745 1.86207 1.97245 1.90481 1.90474 1.91202 1.91200 1.85405 1.86807 1.88797 1.89348 1.96201 1.96056 1.88937 1.93683 1.93676 1.94720 1.87766 1.88130 1.88129 2.11242 1.97947 2.19129 2.09137 2.10795 2.08387 2.12018 2.09951 2.06350 2.12073 2.05648 2.10598 2.11168 2.07323 2.09827 2.07752 2.10394 2.10172 2.10908 2.08241 2.09169 3.09261 -1.07258 0.97324 -0.00710 3.13430 0.00221 -3.13981 -3.14063 0.00053 3.13369 -1.01861 1.00290 1.00285 3.13374 -1.12794 -1.01861 1.11228 3.13379 3.13041 1.00121 -1.01966 -1.02158 3.13240 1.11153 0.99900 -1.13020 3.13212 3.13736 -1.01464 1.00611 1.00622 3.13740 -1.12504 -1.01445 1.11674 3.13748 3.12629 1.00024 -1.03124 -1.02789 3.12924 1.09776 0.99554 -1.13052 3.12119 3.13826 -1.01462 1.00791 1.00730 3.13760 -1.12305 -1.01369 1.11661 3.13914 3.13384 0.99435 -1.04648 -1.02201 3.12168 1.08085 1.00238 -1.13712 3.10524 3.14029 1.00825 -1.01094 1.00839 -1.12364 3.14035 -1.01090 3.14025 1.12106 -1.14576 3.06686 0.93071 1.00224 -1.06832 3.07871 3.01498 0.94442 -1.19173 1.04353 -1.04319 -3.14139 -3.11167 1.08480 -1.01340 -1.08436 3.11211 1.01391 3.13600 -0.00567 -0.00580 3.13572 0.00046 -3.14071 -3.14106 0.00095 3.14100 -0.00234 -0.00066 3.13918 3.14134 0.00008 -0.00067 3.14125 0.00005 3.14099 -3.13973 0.00120 0.00007 -3.14092 3.14133 0.00034 0.00025 3.14123 -3.14069 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.003812 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.202921e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 12 14 14 16 46 47 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 37 38 39 40 41 15 16 17 18 19 42 20 43 20 44 45 1.493 1.3956 1.2735 1.3801 1.0273 1.0165 1.5453 1.5453 1.1102 1.1101 1.5455 1.1103 1.1104 1.5447 1.1103 1.1107 1.5454 1.1103 1.1103 1.5448 1.1103 1.1074 1.546 1.1104 1.1104 1.529 1.1077 1.1097 1.5441 1.1093 1.1093 1.1055 1.1059 1.1065 1.1065 1.1057 1.4723 1.4451 1.425 1.4319 1.4025 1.0936 1.4013 1.0968 1.4228 1.0942 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 16 16 46 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 1 1 1 10 10 37 11 11 11 39 39 40 1 1 2 14 14 16 3 3 15 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 46 47 47 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 10 37 38 37 38 38 39 40 41 40 41 41 2 15 15 16 17 17 15 18 18 19 42 42 20 43 43 20 44 44 19 45 45 116.0781 117.9104 120.3482 121.7414 113.3426 109.2785 109.2921 109.2415 109.2382 106.1995 113.359 109.2689 109.2869 109.2411 109.2271 106.2089 113.212 109.2396 109.2112 109.2626 109.4505 106.2263 113.382 109.2376 109.2526 109.2593 109.2562 106.2023 112.8588 109.3655 109.6519 109.2364 109.0574 106.468 113.3662 109.3375 109.3418 109.1734 109.1723 106.1996 113.8221 109.9001 109.5805 109.0104 107.5713 106.6902 113.0118 109.138 109.1334 109.5513 109.5493 106.2295 107.0341 108.1736 108.4854 112.421 112.3297 108.25 110.9718 110.9666 111.5665 107.582 107.7917 107.7906 121.0326 113.4193 125.548 119.8264 120.7751 119.3986 121.4807 120.2917 118.2275 121.5084 117.8278 120.6637 120.9904 118.7867 120.223 119.0329 120.5462 120.421 120.8422 119.3128 119.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 14 14 14 12 12 46 46 47 47 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 1 1 2 2 14 14 17 17 14 14 16 16 3 3 15 15 15 15 42 42 16 16 43 43 17 17 44 1 1 1 1 1 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 14 14 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 37 38 2 15 15 18 15 18 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 16 17 16 17 3 18 3 18 19 42 19 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 177.2393 -61.3996 55.8122 -0.4049 179.5855 0.1159 -179.9102 -179.9325 0.0413 179.521 -58.389 57.4359 57.4347 179.5247 -64.6504 -58.3871 63.7029 179.5278 179.332 57.3359 -58.4513 -58.5611 179.4429 63.6556 57.2101 -64.7859 179.4268 179.7526 -58.141 57.6394 57.6472 179.7535 -64.4661 -58.129 63.9774 179.7578 179.0816 57.2678 -59.1286 -58.9352 179.251 62.8546 56.9985 -64.8154 178.7882 179.8155 -58.1267 57.756 57.7213 179.779 -64.3383 -58.0732 63.9845 179.8673 179.5529 56.9704 -59.9623 -58.5604 178.857 61.9243 57.4284 -65.1541 177.9132 179.9351 57.7781 -57.9137 57.786 -64.3711 179.9372 -57.911 179.932 64.2403 -65.6356 175.725 53.3333 57.4342 -61.2053 176.4031 172.7578 54.1184 -68.2733 59.7939 -59.7649 -179.983 -178.2809 62.1603 -58.0578 -62.124 178.3172 58.0991 179.679 -0.3171 -0.3312 179.6727 0.0355 -179.9389 -179.9684 0.0573 179.9593 -0.1437 -0.0368 179.8602 179.9839 0.0026 -0.0414 179.9773 -0.0015 179.9658 -179.8956 0.0717 0.0035 -179.96 179.9846 0.0211 0.0186 179.9819 -179.9488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,19,20,10,17,18,12,15,16,14,3,2,1/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302012 0.000000 4.137476 2.760836 0.000000 5.283194 7.331394 9.292491 0.000000 6.691236 8.791695 10.716943 1.531379 0.000000 4.334682 6.405557 8.454251 1.530221 2.559347 0.000000 7.762880 9.822211 11.655813 2.559432 1.530242 3.928541 0.000000 2.939885 4.920200 7.060195 2.525895 3.908078 1.530878 5.084925 0.000000 9.112572 11.223624 13.037403 3.907114 2.525464 5.082433 1.530461 6.398318 0.000000 2.411699 4.220654 6.414796 3.887576 5.087052 2.527953 6.413856 1.531502 7.609631 0.000000 10.237454 12.307693 14.040536 5.084101 3.885085 6.409279 2.526178 7.608685 1.528567 8.917477 0.000000 1.420224 2.718893 5.078026 5.061715 6.407173 3.891243 7.620226 2.536279 8.916001 1.523883 10.142450 0.000000 11.562233 13.677332 15.399999 6.391205 5.044947 7.599560 3.879168 8.900338 2.520008 10.125331 1.520334 11.423294 0.000000 1.362312 1.221199 2.893178 6.516035 7.966213 5.655442 8.960115 4.206787 10.353079 3.674667 11.414011 2.361328 12.776687 0.000000 2.344782 2.384216 2.442513 7.025766 8.453127 6.365367 9.298641 5.012973 10.694586 4.742351 11.643283 3.662958 13.016973 1.484712 0.000000 3.595948 2.941074 1.412829 8.407998 9.819612 7.724502 10.654294 6.381352 12.038331 5.987552 12.966882 4.813986 14.333192 2.510979 1.394992 0.000000 2.716047 3.560615 3.714590 6.329834 7.711383 5.917756 8.402993 4.715770 9.792108 4.834310 10.638780 4.112053 12.017030 2.477264 1.394895 2.416050 0.000000 4.716150 4.313829 2.420686 9.095618 10.459497 8.562575 11.167152 7.308921 12.528996 7.077500 13.353919 6.035118 14.710597 3.786571 2.416179 1.394995 2.789791 0.000000 4.085191 4.757861 4.202575 7.218327 8.511388 6.976471 9.044536 5.910865 10.389521 6.132855 11.107352 5.491620 12.464878 3.764338 2.416172 2.789861 1.395012 2.415965 0.000000 4.911244 5.059824 3.700316 8.569360 9.869616 8.235178 10.433062 7.108269 11.767959 7.139365 12.487691 6.317697 13.833538 4.274346 2.789900 2.416115 2.416009 1.394894 1.394763 0.000000 5.478536 7.315914 9.432762 1.097125 2.153625 2.158969 2.803885 2.737168 4.225669 4.170414 5.246960 5.175289 6.622507 6.611402 7.192225 8.585368 6.544514 9.316058 7.477463 8.825489 0.000000 5.088936 7.189262 8.902653 1.097200 2.155466 2.154563 2.761361 2.752282 4.168742 4.165249 5.164534 5.169350 6.529914 6.255688 6.541557 7.896569 5.676622 8.446848 6.420204 7.796145 1.761086 0.000000 6.784909 8.989775 10.752667 2.152012 1.097270 2.758024 2.155182 4.187245 2.721631 5.182536 4.141284 6.568452 5.117407 8.098237 8.519356 9.844239 7.765110 10.438055 8.505474 9.832047 3.054446 2.514636 0.000000 7.108708 9.116501 11.216600 2.156840 1.096988 2.806433 2.158558 4.207701 2.767510 5.233135 4.189697 6.610447 5.190998 8.398506 9.042806 10.419598 8.425883 11.161699 9.328080 10.667921 2.483610 3.059079 1.760923 0.000000 4.471279 6.669772 8.481392 2.158799 2.802192 1.096664 4.208972 2.163613 5.186998 2.749493 6.561861 4.165871 7.646878 5.828141 6.427881 7.729755 5.952323 8.502403 6.926302 8.148765 3.063569 2.492556 2.550792 3.163686 0.000000 4.931519 6.829678 9.060199 2.160372 2.785552 1.096665 4.230073 2.161834 5.218258 2.766312 6.617408 4.190315 7.711909 6.232303 7.114428 8.457433 6.811182 9.392337 7.942395 9.164678 2.515946 3.061697 3.063810 2.585139 1.765394 0.000000 7.943894 9.859952 11.815252 2.816411 2.160617 4.251208 1.096595 5.237243 2.164291 6.634685 2.770020 7.744300 4.186580 9.077274 9.469751 10.839617 8.606701 11.389203 9.289445 10.682252 2.615373 3.114030 3.061922 2.492018 4.770483 4.458636 0.000000 7.601623 9.685561 11.315890 2.771990 2.158744 4.189494 1.096775 5.175382 2.160496 6.557049 2.743872 7.661882 4.152879 8.742005 8.908964 10.225550 7.895686 10.617107 8.396721 9.782303 3.115285 2.520551 2.517235 3.063162 4.366774 4.734476 1.765351 0.000000 3.314328 4.927131 7.276970 2.764852 4.189566 2.162955 5.215645 1.096742 6.594756 2.161432 7.719249 2.778191 9.064595 4.389317 5.285076 6.651976 5.046857 7.622505 6.271006 7.459182 2.520267 3.102199 4.712953 4.372415 3.069389 2.502136 5.135594 5.378811 0.000000 2.599141 4.720379 6.557979 2.735360 4.178677 2.155519 5.168931 1.096477 6.544853 2.166604 7.642109 2.766771 8.982867 3.808857 4.324562 5.708071 3.805714 6.499418 4.913746 6.166273 3.035130 2.504550 4.380678 4.721321 2.512347 3.062737 5.376086 5.024584 1.764654 0.000000 9.139462 11.336109 13.020784 4.162849 2.741225 5.154898 2.160652 6.536928 1.097036 7.637197 2.157952 8.993018 2.738617 10.411457 10.702414 12.012825 9.790795 12.465480 10.341302 11.692073 4.724584 4.334672 2.477686 3.087824 5.024537 5.346730 3.068502 2.513814 6.905205 6.637366 0.000000 9.446035 11.504741 13.474298 4.210173 2.764779 5.230513 2.161719 6.607725 1.096786 7.730049 2.160447 9.086830 2.761443 10.712821 11.188594 12.554551 10.384545 13.141488 11.087076 12.463965 4.424225 4.716150 3.055107 2.553394 5.406464 5.133825 2.504002 3.066583 6.736588 6.924954 1.765045 0.000000 2.655131 4.625268 6.460584 4.152394 5.190954 2.737629 6.564522 2.150906 7.655799 1.096808 9.002136 2.147335 10.136013 3.943107 4.826826 5.997913 4.868625 7.003973 6.065107 7.032799 4.682534 4.323696 5.052511 5.414670 2.501821 3.082853 6.955095 6.644650 3.059117 2.503121 7.525689 7.828737 0.000000 3.351551 4.820544 7.175577 4.191767 5.222011 2.766382 6.622028 2.165069 7.720497 1.095979 9.088666 2.151675 10.230342 4.494983 5.694845 6.891863 5.886096 8.048459 7.206056 8.184811 4.383296 4.712816 5.366551 5.136072 3.084258 2.551787 6.789848 6.935948 2.507262 3.072383 7.785776 7.684884 1.769822 0.000000 10.103531 12.186254 13.747158 5.184904 4.165675 6.562104 2.750110 7.658101 2.162913 9.009278 1.096246 10.161521 2.145189 11.231216 11.322513 12.604930 10.231463 12.885981 10.575893 11.938595 5.410451 5.030400 4.334086 4.713350 6.654139 6.940693 3.092651 2.511160 7.819151 7.533915 2.514839 3.068161 9.049222 9.308334 0.000000 10.405229 12.368878 14.203351 5.243743 4.194679 6.638695 2.769804 7.740077 2.162351 9.106820 1.096201 10.266335 2.147395 11.536478 11.809500 13.148684 10.827990 13.567906 11.333484 12.722670 5.175162 5.386062 4.695877 4.390877 6.960541 6.792067 2.561309 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9.732940 11.760275 12.462996 9.833887 10.652421 12.669568 11.973355 8.726430 7.708426 13.909756 14.512665 8.296938 9.215769 14.327250 14.914260 7.308938 7.277831 16.738897 16.214557 16.837872 5.012202 0.000000 4.789966 5.857764 5.342281 7.632195 8.713870 7.283989 9.377525 6.469133 10.593467 6.605332 11.443505 6.250859 12.719948 4.691256 3.458609 3.962268 2.173569 3.445713 1.094229 2.190468 8.168657 6.795471 8.426427 9.567834 6.950784 8.289909 9.825102 8.712861 7.075905 5.451609 10.355868 11.306788 6.269701 7.705532 10.904861 11.812154 6.751657 6.783588 13.351697 12.550789 13.378226 2.516382 4.351696 0.000000 6.095974 6.234531 4.597890 9.767947 10.980819 9.391571 11.602553 8.336097 12.898817 8.326262 13.680296 7.572831 15.015611 5.406471 3.934194 3.453272 3.428918 2.161013 2.186002 1.096316 10.141277 8.949251 10.802032 11.808535 9.195098 10.348297 11.924862 10.923856 8.751685 7.357551 12.744246 13.611489 8.136008 9.388826 13.108732 13.954023 7.917156 7.919526 15.662694 14.909575 15.619689 4.345155 2.490203 2.522412 0.000000 3.877516 1.881910 1.027293 8.964307 10.453671 8.132083 11.411388 6.621547 12.876281 6.036981 13.907740 4.575045 15.347278 2.501075 2.635734 2.070614 4.048898 3.357224 4.822997 4.532943 8.956735 8.669368 10.631469 10.864351 8.366579 8.650312 11.407787 11.180939 6.598812 6.218098 13.020564 13.214526 6.364191 6.696350 13.717271 13.902725 4.511923 4.438714 15.667438 15.501827 16.091236 4.744731 3.687437 5.903044 5.485768 0.000000 5.301445 3.617112 1.016520 10.285760 11.769276 9.567521 12.630010 8.087749 14.102464 7.619678 15.052464 6.224773 16.506864 3.916292 3.385950 2.087051 4.562844 2.640549 4.834381 4.034831 10.309620 9.849386 11.900359 12.282251 9.737306 10.188818 12.652948 12.276980 8.103548 7.526722 14.210892 14.535912 7.851009 8.365938 14.755618 15.070077 6.201144 6.137954 16.912563 16.630990 17.200042 5.509836 2.429529 5.911950 4.735445 1.785327 0.000000 0.6088382 0.0754836 0.0689813 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= 235 235 235 235 235 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 11208 LenP2D= 34290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.70D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 234 234 234 234 234 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.548339316313 -867.733052205115 -0.184712888801 -867.932745960084 -0.199693754969 -866.580833574356 1.351912385728 -867.897684209685 -1.316850635329 -868.059050144407 -0.161365934722 -868.059660374382 -0.000610229975 -868.059990086509 -0.000329712127 -868.060072751505 -0.000082664996 -868.060185517527 -0.000112766022 -868.060188020237 -0.000002502711 -868.060187256913 0.000000763324 -868.060189058416 -0.000001801503 -868.060189151796 -0.000000093379 -868.060189154071 -0.000000002276 -868.060189154230 -0.000000000159 -868.060189154255 -0.000000000025 -868.060189154 17 8.647661247950e+02 -4.885988052726e+03 1.720737974971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 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. 1.01458059e-01 -2.68375967e-02 3.92547987e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009685669 0.019356833 0.007700112 -0.025776956 -0.054345335 -0.018656782 0.009021472 0.016921722 0.004287308 0.004530036 -0.001973314 0.003057075 -0.005162703 0.002031403 -0.003005950 -0.000335042 0.004882064 -0.007748439 -0.000183274 -0.007092856 0.007229250 0.002631860 -0.004755559 0.006764766 -0.003925783 0.006624470 -0.008633708 -0.004508625 0.012017088 -0.002905192 0.002505158 -0.003245241 0.004220831 0.017630124 -0.034704131 0.000817659 0.005467859 0.003949725 -0.001717870 -0.000383196 0.059589980 0.013870027 0.027226288 -0.018082552 -0.001431308 -0.042420370 -0.035088489 -0.001729957 0.008969049 0.014391422 0.001130105 -0.006665611 0.019877855 0.002681662 0.015077052 0.008343505 -0.002127381 -0.009177081 0.004734634 0.002010631 -0.000763249 -0.001300809 -0.008110794 -0.003308683 0.007453050 -0.000184141 0.000570249 0.001060803 0.008188192 0.003620711 -0.007447493 -0.000030801 -0.000459937 0.001181744 0.007902784 0.003330128 -0.007747918 0.000589150 0.000623795 -0.000657031 -0.008032501 -0.003128918 0.007393866 -0.000123417 0.000564450 -0.001550781 -0.008074986 -0.003695648 0.005634385 -0.000011755 -0.000340219 0.000896894 0.007726093 0.003642322 -0.007105541 0.000025511 -0.000292356 0.000180417 0.007464508 0.000675888 -0.007256930 -0.000640345 -0.004889056 0.006432158 -0.000543542 -0.000990516 -0.001025115 -0.007937036 -0.006533162 -0.005397862 0.000357128 -0.002026834 -0.003634694 -0.006674984 0.004086893 -0.006187730 0.000227654 0.000407936 0.001159340 0.007200127 0.006775130 0.004662740 -0.001527966 0.003194392 -0.005970939 0.000317019 -0.006360855 -0.000885637 0.000799925 0.004272923 0.004360818 -0.000551276 -0.002567235 0.006078653 0.000883285 0.002623598 -0.005283761 -0.006147467 -0.003237671 0.001524152 0.001096799 0.059589980 0.011203999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.084434392077 -868.084456514626 -0.000022122549 -868.084456514812 -0.000000000186 -868.084456558457 -0.000000043645 -868.084456599763 -0.000000041306 -868.084456601952 -0.000000002189 -868.084456602014 -0.000000000062 -868.084456602005 0.000000000008 -868.084456602 8 8.635021286202e+02 -4.836076290986e+03 1.696661250881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795783 -18.751881 -14.003083 -10.020586 -9.960065 -9.948590 -9.914864 -9.910708 -9.905714 -9.903423 -9.896943 -9.896274 -9.886411 -9.885519 -9.884503 -9.883482 -9.882859 -9.882185 -9.881923 -9.876441 -0.997179 -0.918240 -0.842885 -0.763153 -0.731782 -0.719146 -0.700851 -0.687402 -0.662483 -0.659701 -0.625064 -0.590611 -0.570420 -0.553947 -0.537287 -0.520953 -0.509380 -0.505707 -0.503733 -0.478764 -0.465154 -0.450921 -0.426355 -0.422030 -0.412104 -0.407898 -0.402273 -0.384777 -0.383120 -0.377625 -0.373765 -0.371057 -0.366116 -0.353408 -0.349958 -0.343376 -0.329107 -0.327806 -0.322931 -0.317353 -0.309444 -0.302585 -0.295950 -0.294642 -0.287732 -0.281252 -0.277684 -0.275143 -0.273751 -0.270690 -0.268287 -0.253750 -0.246947 -0.226898 -0.223770 -0.177624 -0.073985 -0.021237 0.012366 0.059052 0.075716 0.083956 0.088484 0.089794 0.093377 0.106717 0.109736 0.112564 0.119582 0.129254 0.132404 0.136111 0.140358 0.142071 0.146817 0.153301 0.154258 0.159210 0.164002 0.166149 0.172282 0.177091 0.179260 0.181135 0.182692 0.188236 0.194012 0.199513 0.200592 0.205328 0.206491 0.212318 0.214713 0.219302 0.225405 0.229309 0.239196 0.241897 0.245327 0.249803 0.255540 0.260781 0.270211 0.273543 0.274065 0.280177 0.281977 0.292861 0.298515 0.300949 0.306357 0.310774 0.312190 0.324949 0.325751 0.333003 0.336145 0.346259 0.349513 0.359773 0.363145 0.364421 0.369153 0.375199 0.379159 0.382111 0.385139 0.396651 0.401726 0.403684 0.409374 0.414605 0.422405 0.427919 0.428995 0.435151 0.447678 0.457228 0.463637 0.484109 0.486704 0.493774 0.498192 0.502321 0.506563 0.516298 0.519866 0.532603 0.547516 0.551193 0.554912 0.589796 0.591533 0.608183 0.618851 0.636742 0.639557 0.684889 0.707699 0.721803 0.734248 0.770353 0.780365 0.807494 0.824731 0.838216 0.850691 0.862290 0.892807 0.901422 0.909726 0.933322 0.947088 0.954901 0.971438 0.976843 0.978711 0.984918 0.992721 1.009625 1.019290 1.029596 1.036779 1.040646 1.057093 1.067290 1.086161 1.086746 1.103434 1.121128 1.124714 1.128988 1.135723 1.148701 1.157168 1.170409 1.175546 1.176659 1.183090 1.195209 1.202128 1.219769 1.235070 1.274691 1.292764 1.316459 1.341048 1.381765 1.414313 1.461018 1.487560 1.552232 1.685332 1.785281 22.277769 22.480022 22.504303 22.528618 22.565641 22.578760 22.588332 22.599620 22.625427 22.648480 22.666684 22.674524 22.683948 22.691817 22.693878 22.696141 22.777517 31.504780 41.526993 41.568631 29.115567 29.117354 22.045907 15.956540 15.956754 15.958961 15.953274 15.956249 15.954630 15.954921 15.957143 15.955797 15.958116 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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 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 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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 1.13238 0.85930 0.94738 0.90521 1.07013 1.10750 1.24308 0.25958 0.32006 0.44741 1.13249 0.85923 0.96589 0.87520 1.19670 1.13934 1.05036 0.40478 0.32474 0.37735 1.15906 0.83133 0.81612 0.76764 1.00264 1.01968 1.12809 0.24601 0.26141 0.45270 1.17431 0.81421 0.72342 0.61982 0.86507 0.89756 0.88881 0.06858 0.17034 0.16314 1.17431 0.81421 0.72365 0.61822 0.86443 0.89772 0.88870 0.06835 0.16857 0.16285 1.17431 0.81422 0.72346 0.61986 0.86404 0.89755 0.89019 0.06321 0.16008 0.16449 1.17431 0.81422 0.72388 0.61776 0.86524 0.89749 0.88832 0.06302 0.16755 0.16094 1.17430 0.81424 0.72382 0.61658 0.86484 0.90484 0.88671 0.06270 0.17163 0.14803 1.17432 0.81423 0.72491 0.61164 0.86417 0.89715 0.88771 0.06244 0.16041 0.15622 1.17428 0.81419 0.72414 0.62536 0.85639 0.90568 0.90448 0.05140 0.17232 0.17561 1.17431 0.81428 0.72450 0.60695 0.85892 0.89919 0.89044 0.05564 0.17129 0.16115 1.17444 0.81411 0.74801 0.62528 0.88649 0.71898 0.96724 0.08531 0.06382 0.19365 1.17427 0.81436 0.72499 0.68408 0.87548 0.91571 0.90718 0.15437 0.23146 0.21469 1.17460 0.81386 0.80121 0.22761 0.78606 0.90838 0.75821 0.07805 0.05633 0.15208 1.17423 0.81394 0.74158 0.47906 0.88938 0.88122 0.87257 -0.06349 -0.03160 0.17611 1.17445 0.81393 0.76826 0.35069 0.88099 0.89021 0.77796 -0.06660 -0.04247 0.12696 1.17441 0.81399 0.75577 0.56106 0.92095 0.90596 0.77426 0.18979 0.02271 0.19870 1.17432 0.81416 0.74609 0.52646 0.90960 0.88728 0.83742 0.18687 0.07198 0.24245 1.17435 0.81420 0.74807 0.52108 0.89083 0.91122 0.82178 0.05914 0.09131 0.23600 1.17445 0.81413 0.76030 0.51734 0.89342 0.92269 0.77542 0.02725 0.13283 0.17758 0.51381 0.29316 0.51365 0.29125 0.51379 0.29409 0.51378 0.29501 0.51371 0.29236 0.51378 0.29902 0.51366 0.29678 0.51363 0.29637 0.51355 0.29784 0.51238 0.26932 0.51355 0.29878 0.51356 0.29906 0.51151 0.27405 0.51090 0.29485 0.51417 0.29085 0.51419 0.29097 0.51381 0.25440 0.51208 0.26452 0.51097 0.27949 0.51096 0.27941 0.51142 0.27357 0.51298 0.22372 0.51484 0.26712 0.51568 0.25615 0.51609 0.25989 0.46810 0.15728 0.49633 0.20391 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.292026 -0.326079 -0.684663 -0.385263 -0.381016 -0.371413 -0.372725 -0.367688 -0.353200 -0.403837 -0.356668 -0.277336 -0.696590 0.243602 0.067004 0.325631 -0.317609 -0.396614 -0.267978 -0.195428 0.193026 0.195104 0.192118 0.191205 0.193930 0.187206 0.189561 0.190008 0.188606 0.218308 0.187663 0.187384 0.214448 0.194244 0.194972 0.194842 0.231785 0.223402 0.209543 0.209629 0.215008 0.263299 0.218041 0.228164 0.224013 0.374621 0.299762 0.00000 -5.32511077e-02 1.34801974e-01 -2.80636739e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1354 0.3426 -0.0713 0.3752 -109.1550 -117.4858 -124.5838 -8.5020 4.9171 0.7685 7.9199 -0.4109 -7.5089 -8.5020 4.9171 0.7685 -307.5888 11.8009 -17.8386 -40.2664 41.1066 -65.4626 -28.7363 -3.1347 9.1426 4.4968 -17046.0740 -2000.5729 -432.7920 -325.9977 460.6295 -132.2915 3.3296 98.7249 -14.5474 -3319.4661 -3123.3010 -427.7389 -8.4019 -18.5941 23.7611 0 -868.0844566 4.224E-9 1.15E-5 5.8882158,-0.3055002,-5.5827156,-6.3210548,3.6557424,0.5713571 C01 [X(C17H27N1O2)] -0.0532511 0.134802 -0.0280637 @ 0.000061608 -0.000005872 0.000026578 0.000019270 0.000030478 0.000017825 0.000004476 -0.000006241 -0.000007847 -0.000001951 -0.000003990 0.000002889 0.000002060 0.000001785 -0.000002922 0.000000253 0.000001023 -0.000000568 0.000000151 -0.000001851 0.000001527 0.000000301 -0.000002183 0.000002822 -0.000002175 -0.000001797 0.000001169 0.000001250 0.000005096 -0.000003476 0.000001253 -0.000002434 -0.000000535 -0.000020842 0.000009867 -0.000011528 -0.000004633 -0.000000010 0.000002061 -0.000081697 -0.000027966 -0.000041687 0.000009685 -0.000020609 -0.000009875 0.000001749 0.000026891 0.000007487 -0.000003909 0.000005232 0.000006101 0.000000092 -0.000020128 -0.000006847 0.000004441 -0.000001603 -0.000006239 -0.000000036 0.000010008 0.000006269 -0.000001257 -0.000000341 -0.000000159 0.000001410 0.000000631 0.000000923 -0.000001490 -0.000001970 0.000001319 0.000001126 0.000000706 0.000000281 -0.000003250 -0.000001505 0.000000249 0.000003333 0.000002183 0.000000343 -0.000000611 0.000000161 -0.000000204 0.000001296 -0.000001191 0.000001573 -0.000000492 -0.000001275 0.000001216 0.000001767 0.000001015 -0.000002999 0.000000477 -0.000000851 -0.000000628 -0.000001341 0.000000259 0.000001245 -0.000000162 0.000001089 0.000004534 -0.000003160 0.000003380 0.000001206 0.000000232 -0.000001800 0.000000590 0.000000707 -0.000000268 0.000001424 0.000004236 0.000001489 0.000005084 0.000000081 0.000001308 0.000000941 0.000000480 -0.000000265 0.000000916 0.000001972 -0.000000496 -0.000001038 0.000000134 -0.000002135 0.000000826 0.000002149 0.000000658 -0.000001362 0.000001374 0.000001308 -0.000000226 -0.000001533 0.000002011 0.000000269 0.000002003 0.000000207 -0.000001931 -0.000002327 0.000002415 0.000001406 0.000001500 -0.000002420 0.000000998 250.18739999999985 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,19,20,10,17,18,12,15,16,14,3,2,1/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000087501 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,19,20,10,17,18,12,15,16,14,3,2,1/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1800.inp" -scrdir="/scratch/" chk=000087501-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087501 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000098 0.000014 0.026834 0.008738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.380368e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1407.8284503956 254 588 254 76 76 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 47 47 47 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 0 250.18739999999985 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,19,20,10,17,18,12,15,16,14,3,2,1/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324223 0.000000 4.285368 2.680928 0.000000 5.415525 7.390756 9.319100 0.000000 6.802740 8.853644 10.796508 1.545285 0.000000 4.404094 6.432391 8.565861 1.545320 2.582300 0.000000 7.931953 9.915990 11.694906 2.582712 1.545521 3.965763 0.000000 3.013329 4.926759 7.089204 2.579910 3.963590 1.544742 5.162619 0.000000 9.301851 11.347199 13.158133 3.966136 2.583113 5.165410 1.545357 6.510042 0.000000 2.429892 4.217380 6.607753 3.958582 5.156543 2.574249 6.504334 1.544833 7.739644 0.000000 10.480939 12.465100 14.143433 5.165950 3.966869 6.512755 2.583239 7.745856 1.545954 9.071636 0.000000 1.493045 2.719979 5.227447 5.155071 6.497573 3.949105 7.737747 2.575316 9.066007 1.528966 10.320971 0.000000 11.832183 13.868866 15.586551 6.507634 5.160060 7.742352 3.961843 9.071728 2.576952 10.316576 1.544129 11.635259 0.000000 1.395614 1.273492 2.899854 6.649939 8.088388 5.740156 9.132756 4.286807 10.548188 3.727531 11.659232 2.451308 13.051237 0.000000 2.397641 2.443258 2.465004 7.238139 8.641501 6.497738 9.570281 5.149393 10.977931 4.817295 12.005389 3.768472 13.401453 1.472278 0.000000 3.736568 2.939504 1.380140 8.588358 10.016742 7.901135 10.882166 6.513215 12.313900 6.163741 13.282344 4.973169 14.702892 2.524368 1.445124 0.000000 2.756672 3.709946 3.749559 6.755652 8.049105 6.137999 8.917284 5.007143 10.261332 4.898505 11.257580 4.249352 12.611929 2.518938 1.424968 2.478028 0.000000 4.865195 4.366418 2.439023 9.346438 10.717534 8.783697 11.482754 7.494448 12.883405 7.275558 13.772565 6.221299 15.177636 3.820342 2.469055 1.431920 2.821949 0.000000 4.158689 4.905424 4.248095 7.702755 8.914081 7.241906 9.651140 6.230365 10.949177 6.235744 11.844297 5.650939 13.175077 3.811909 2.467111 2.868050 1.402534 2.456077 0.000000 5.028751 5.157194 3.721131 8.959713 10.228879 8.499738 10.930090 7.374390 12.264894 7.303824 13.114351 6.496530 14.474155 4.310159 2.837884 2.465879 2.434783 1.401347 1.422753 0.000000 5.662100 7.398146 9.366568 1.110218 2.180215 2.179766 2.807916 2.812905 4.252908 4.245784 5.280506 5.280439 6.685938 6.794854 7.472069 8.752192 7.149611 9.575401 8.139419 9.305900 0.000000 5.224132 7.242800 8.910767 1.110096 2.180301 2.179631 2.815528 2.802219 4.255461 4.248267 5.288114 5.273374 6.689914 6.378195 6.755838 8.071725 6.130637 8.696997 6.944457 8.206264 1.775544 0.000000 6.867551 9.050099 10.921380 2.180145 1.110291 2.814817 2.179990 4.251019 2.809553 5.279401 4.254060 6.674447 5.275600 8.190667 8.650276 10.053881 7.930282 10.681737 8.723704 10.092576 3.095758 2.532701 0.000000 7.201811 9.171014 11.294247 2.180429 1.110360 2.807672 2.179861 4.253347 2.813128 5.269625 4.254430 6.673872 5.278412 8.515563 9.218120 10.606171 8.740019 11.407401 9.701038 11.004804 2.539312 3.095999 1.775924 0.000000 4.509348 6.705371 8.731368 2.179790 2.806125 1.110284 4.252599 2.179581 5.279327 2.809081 6.690731 4.234626 7.817521 5.890294 6.519012 7.958154 5.992608 8.751490 7.018842 8.347790 3.095167 2.538860 2.581485 3.121133 0.000000 4.998854 6.859728 9.182518 2.179711 2.814560 1.110675 4.253079 2.182307 5.286289 2.796944 6.691774 4.232277 7.823255 6.326629 7.246609 8.634817 7.021204 9.612693 8.193119 9.419983 2.531049 3.095112 3.146675 2.582691 1.776373 0.000000 8.103635 9.922689 11.735971 2.812895 2.179976 4.251970 1.110332 5.282916 2.180115 6.681429 2.810368 7.821181 4.250388 9.240785 9.751870 11.015829 9.223650 11.674848 10.008563 11.221296 2.580909 3.143570 3.095413 2.533494 4.785572 4.439278 0.000000 7.803858 9.806262 11.372140 2.809201 2.180154 4.254578 1.110310 5.277399 2.180056 6.686393 2.813062 7.818035 4.251462 8.937532 9.211931 10.479777 8.455512 10.961437 9.059545 10.322971 3.125428 2.585237 2.537208 3.095464 4.451439 4.788399 1.775840 0.000000 3.424742 4.927648 7.137107 2.804600 4.252384 2.180913 5.276811 1.110280 6.689214 2.179318 7.821371 2.813785 9.200958 4.495177 5.457197 6.711525 5.509795 7.760467 6.744506 7.772830 2.580206 3.114939 4.786277 4.454131 3.096125 2.543878 5.161093 5.445961 0.000000 2.649330 4.702605 6.544435 2.822503 4.258889 2.182465 5.294920 1.107398 6.698506 2.174858 7.839045 2.801074 9.211975 3.850477 4.444146 5.814832 4.120816 6.666294 5.260044 6.435784 3.157016 2.589442 4.442878 4.793421 2.530391 3.098193 5.482826 5.174653 1.776553 0.000000 9.349656 11.501348 13.259840 4.255229 2.814803 5.287764 2.181144 6.690244 1.110356 7.823974 2.179541 9.194911 2.802175 10.626683 10.983887 12.342853 10.167008 12.851735 10.792650 12.149157 4.788444 4.445979 2.584308 3.141231 5.165774 5.473884 3.096429 2.535310 7.041914 6.817191 0.000000 9.599285 11.599043 13.572008 4.255952 2.811983 5.282830 2.181216 6.692397 1.110377 7.816865 2.179541 9.195160 2.803147 10.881281 11.439156 12.800019 10.812985 13.464530 11.599808 12.920390 4.451251 4.791333 3.130740 2.585089 5.453013 5.167760 2.537850 3.096440 6.822310 7.052297 1.775881 0.000000 2.634559 4.633395 6.840020 4.253540 5.274813 2.802673 6.689844 2.185967 7.819942 1.107705 9.206872 2.160582 10.377487 3.972830 4.871204 6.260772 4.745759 7.264292 6.007641 7.157457 4.786056 4.459080 5.162269 5.438110 2.580864 3.107809 7.038862 6.825987 3.098467 2.545280 7.746473 7.931451 0.000000 3.383699 4.821944 7.370067 4.255009 5.292901 2.821973 6.693804 2.183310 7.836123 1.109659 9.212238 2.143241 10.392233 4.565028 5.778070 7.066119 5.966734 8.246915 7.319154 8.352257 4.433456 4.789854 5.488105 5.170475 3.164627 2.587870 6.805249 7.047538 2.523929 3.092969 7.972084 7.755454 1.778871 0.000000 10.382613 12.375939 13.875865 5.280448 4.252438 6.690670 2.808653 7.820725 2.178305 9.201260 1.109310 10.379352 2.182054 11.505137 11.720157 12.953102 10.894234 13.339648 11.366472 12.611750 5.452889 5.166972 4.446728 4.786518 6.817629 7.042191 3.129381 2.581742 7.933866 7.756360 2.533747 3.093371 9.304956 9.470505 0.000000 10.608889 12.467949 14.175624 5.282023 4.251155 6.687536 2.809642 7.823570 2.178248 9.196057 1.109314 10.380575 2.182031 11.741733 12.148803 13.390462 11.500181 13.931918 12.136175 13.357051 5.160775 5.467913 4.785034 4.441979 7.038161 6.807731 2.579874 3.135391 7.740930 7.964758 3.093324 2.532780 9.460075 9.289741 1.774541 0.000000 2.116782 2.697127 5.242757 6.094818 7.352036 4.771203 8.666481 3.542598 9.934392 2.202061 11.243813 1.105450 12.510973 2.724527 4.084150 5.150885 4.715374 6.448229 6.094577 6.837132 6.255342 6.275776 7.464832 7.440111 4.942194 4.906762 8.778593 8.796410 3.812319 3.837267 10.019852 10.001431 2.540223 2.473881 11.342463 11.327109 0.000000 2.121178 2.619597 5.183102 5.291589 6.709333 4.271888 7.837316 2.817439 9.226201 2.201311 10.401861 1.105950 11.766417 2.689195 4.068547 5.116779 4.731519 6.426123 6.112121 6.836507 5.183817 5.443515 7.055523 6.852467 4.798498 4.488578 7.764492 7.940040 2.603911 3.099463 9.482108 9.333588 3.101282 2.565502 10.477140 10.344158 1.791891 0.000000 12.105180 14.112398 15.972005 6.725581 5.318074 7.861214 4.284852 9.241853 2.843851 10.414759 2.198142 11.775107 1.106537 13.358558 13.817061 15.146589 13.099346 15.706702 13.753328 15.065596 6.848570 7.077737 5.494260 5.202100 7.976955 7.784723 4.474551 4.816028 9.334728 9.509218 3.164297 2.617039 10.502863 10.372298 3.108394 2.548086 12.604166 11.888267 0.000000 11.905813 14.030384 15.704658 6.724032 5.318740 7.863528 4.283945 9.239104 2.843545 10.419012 2.198077 11.773684 1.106539 13.149490 13.439081 14.758677 12.567087 15.180280 13.074587 14.404534 7.072430 6.846191 5.199967 5.500622 7.781427 7.991441 4.814244 4.472965 9.496050 9.333970 2.615661 3.165443 10.362081 10.535118 2.548275 3.108341 12.617689 12.004576 1.785659 0.000000 12.669498 14.666570 16.303022 7.362855 6.100330 8.673084 4.781985 9.941923 3.540630 11.242412 2.205012 12.515864 1.105699 13.847055 14.149838 15.412924 13.347964 15.841063 13.853597 15.119285 7.463475 7.469839 6.266229 6.267665 8.789367 8.791995 4.938768 4.940721 10.016035 10.031666 3.818951 3.819787 11.338388 11.346836 2.530506 2.530737 13.424813 12.600916 1.787370 1.787360 0.000000 2.355775 3.978398 4.623279 5.805560 7.045151 5.154963 7.970139 4.147194 9.278154 4.113812 10.328567 3.765448 11.652967 2.705236 2.163642 3.457016 1.093581 3.915367 2.174276 3.434977 6.292727 5.206711 6.879319 7.731419 4.936942 6.062186 8.335596 7.547559 4.788945 3.249293 9.151784 9.810311 3.869065 5.209998 10.004958 10.611328 4.339707 4.377048 12.116502 11.585500 12.423893 0.000000 5.850496 5.044374 2.666224 10.386406 11.774297 9.839119 12.509853 8.518554 13.923665 8.276357 14.779921 7.144843 16.197712 4.702585 3.461488 2.183135 3.918785 1.096838 3.450166 2.171227 10.572073 9.732940 11.760275 12.462996 9.833886 10.652421 12.669568 11.973354 8.726430 7.708426 13.909755 14.512666 8.296937 9.215768 14.327250 14.914260 7.308938 7.277830 16.738896 16.214556 16.837872 5.012201 0.000000 4.789966 5.857765 5.342281 7.632195 8.713871 7.283989 9.377525 6.469134 10.593468 6.605333 11.443504 6.250860 12.719948 4.691256 3.458609 3.962268 2.173569 3.445713 1.094229 2.190468 8.168657 6.795471 8.426427 9.567834 6.950784 8.289909 9.825102 8.712860 7.075905 5.451609 10.355868 11.306788 6.269701 7.705532 10.904862 11.812153 6.751657 6.783588 13.351697 12.550789 13.378226 2.516382 4.351696 0.000000 6.095973 6.234531 4.597890 9.767947 10.980818 9.391570 11.602552 8.336097 12.898817 8.326262 13.680295 7.572831 15.015610 5.406471 3.934194 3.453272 3.428917 2.161012 2.186002 1.096315 10.141277 8.949250 10.802031 11.808535 9.195098 10.348297 11.924861 10.923855 8.751685 7.357551 12.744245 13.611490 8.136007 9.388825 13.108732 13.954023 7.917155 7.919525 15.662693 14.909574 15.619689 4.345155 2.490203 2.522412 0.000000 3.877516 1.881910 1.027293 8.964308 10.453671 8.132083 11.411389 6.621547 12.876282 6.036982 13.907740 4.575046 15.347278 2.501075 2.635734 2.070614 4.048898 3.357224 4.822998 4.532943 8.956736 8.669368 10.631469 10.864351 8.366579 8.650313 11.407788 11.180939 6.598813 6.218098 13.020563 13.214527 6.364191 6.696350 13.717272 13.902725 4.511923 4.438714 15.667438 15.501827 16.091236 4.744731 3.687436 5.903045 5.485768 0.000000 5.301445 3.617112 1.016520 10.285760 11.769276 9.567521 12.630010 8.087749 14.102464 7.619678 15.052464 6.224773 16.506864 3.916291 3.385950 2.087051 4.562843 2.640549 4.834382 4.034831 10.309620 9.849385 11.900358 12.282250 9.737305 10.188818 12.652948 12.276980 8.103548 7.526723 14.210892 14.535912 7.851009 8.365937 14.755619 15.070077 6.201144 6.137953 16.912562 16.630990 17.200042 5.509836 2.429530 5.911950 4.735445 1.785327 0.000000 C17H27NO2 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 0 250.18739999999985 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,19,20,10,17,18,12,15,16,14,3,2,1/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s14;s3s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6088382 0.0754836 0.0689813 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= 15225 NPrTT= 75967 LenC2= 11208 LenP2D= 34290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.70D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 234 234 234 234 234 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.607095844946 -867.776351006423 -0.169255161477 -867.935376039039 -0.159025032615 -866.497633179486 1.437742859553 -867.915387780891 -1.417754601405 -868.083113882061 -0.167726101171 -868.083440107244 -0.000326225183 -868.084115915068 -0.000675807824 -868.084271905559 -0.000155990491 -868.084279717468 -0.000007811909 -868.084460867231 -0.000181149762 -868.084460289793 0.000000577437 -868.084461120386 -0.000000830592 -868.084461137135 -0.000000016749 -868.084461176244 -0.000000039109 -868.084461177721 -0.000000001477 -868.084461177831 -0.000000000110 -868.084461177838 -0.000000000006 -868.084461178 18 8.635020898995e+02 -4.836076198368e+03 1.696661196895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916533. IVT= 215668 IEndB= 215668 NGot= 939524096 MDV= 414898124 LenX= 414898124 LenY= 414833167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532714674. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 3.84D+02 1.24D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.33D+02 2.37D+00. 141 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.43D-01 7.41D-02. 139 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 9.21D-05 1.06D-03. 69 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.02D-08 1.14D-05. 4 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.05D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 5.80D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 637 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.718 11.186 216.304 23.732 -13.448 142.941 378.176 14.012 405.603 67.883 -51.912 254.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3243S 2017-06-15T14:52:10.000+02:00 -18.79578 -18.75188 -14.00308 -10.02059 -9.96007 -9.94859 -9.91486 -9.91071 -9.90571 -9.90342 -9.89694 -9.89627 -9.88641 -9.88552 -9.88450 -9.88348 -9.88286 -9.88219 -9.88192 -9.87644 -0.99718 -0.91824 -0.84288 -0.76315 -0.73178 -0.71915 -0.70085 -0.68740 -0.66248 -0.65970 -0.62506 -0.59061 -0.57042 -0.55395 -0.53729 -0.52095 -0.50938 -0.50571 -0.50373 -0.47876 -0.46515 -0.45092 -0.42635 -0.42203 -0.41210 -0.40790 -0.40227 -0.38478 -0.38312 -0.37763 -0.37376 -0.37106 -0.36612 -0.35341 -0.34996 -0.34338 -0.32911 -0.32781 -0.32293 -0.31735 -0.30944 -0.30259 -0.29595 -0.29464 -0.28773 -0.28125 -0.27768 -0.27514 -0.27375 -0.27069 -0.26829 -0.25375 -0.24695 -0.22690 -0.22377 -0.17762 -0.07399 -0.02124 0.01237 0.05905 0.07572 0.08396 0.08848 0.08979 0.09338 0.10672 0.10974 0.11256 0.11958 0.12925 0.13240 0.13611 0.14036 0.14207 0.14682 0.15330 0.15426 0.15921 0.16400 0.16615 0.17228 0.17709 0.17926 0.18113 0.18269 0.18824 0.19401 0.19951 0.20059 0.20533 0.20649 0.21232 0.21471 0.21930 0.22540 0.22931 0.23920 0.24190 0.24533 0.24980 0.25554 0.26078 0.27021 0.27355 0.27406 0.28017 0.28198 0.29286 0.29851 0.30095 0.30636 0.31077 0.31219 0.32495 0.32575 0.33300 0.33614 0.34626 0.34951 0.35977 0.36315 0.36442 0.36915 0.37520 0.37916 0.38211 0.38514 0.39666 0.40172 0.40368 0.40937 0.41460 0.42240 0.42791 0.42900 0.43515 0.44768 0.45723 0.46364 0.48410 0.48670 0.49377 0.49819 0.50232 0.50656 0.51630 0.51987 0.53260 0.54751 0.55119 0.55491 0.58980 0.59153 0.60818 0.61885 0.63674 0.63954 0.68488 0.70769 0.72180 0.73424 0.77035 0.78036 0.80749 0.82473 0.83822 0.85068 0.86229 0.89281 0.90142 0.90972 0.93332 0.94709 0.95490 0.97145 0.97684 0.97871 0.98492 0.99272 1.00963 1.01929 1.02959 1.03678 1.04065 1.05709 1.06728 1.08616 1.08675 1.10343 1.12113 1.12472 1.12900 1.13571 1.14870 1.15717 1.17041 1.17555 1.17666 1.18309 1.19521 1.20213 1.21977 1.23507 1.27470 1.29276 1.31646 1.34105 1.38177 1.41431 1.46102 1.48756 1.55224 1.68533 1.78528 22.27777 22.48002 22.50430 22.52862 22.56564 22.57876 22.58833 22.59962 22.62542 22.64848 22.66668 22.67452 22.68395 22.69181 22.69388 22.69614 22.77752 31.50478 41.52699 41.56863 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.292024 -0.326076 -0.684665 -0.385262 -0.381024 -0.371424 -0.372727 -0.367682 -0.353204 -0.403835 -0.356675 -0.277292 -0.696589 0.243579 0.067016 0.325618 -0.317612 -0.396610 -0.267984 -0.195418 0.193026 0.195105 0.192120 0.191209 0.193933 0.187211 0.189562 0.190010 0.188603 0.218305 0.187664 0.187385 0.214444 0.194241 0.194975 0.194844 0.231775 0.223393 0.209543 0.209631 0.215008 0.263301 0.218040 0.228168 0.224009 0.374620 0.299761 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 O O N C C C C C C C C C C C C C C C C C -0.292024 -0.326076 -0.010283 0.002870 0.002305 0.009720 0.006846 0.039226 0.021846 0.004850 0.033144 0.177876 -0.062408 0.243579 0.067016 0.325618 -0.054311 -0.178571 -0.039816 0.028592 0.00000 5.19631212e-02 1.34539377e-01 3.16735751e-02 2.54717782e+02 1.11859927e+01 2.16303840e+02 2.37322207e+01 -1.34483585e+01 1.42940795e+02 -4.4440 -0.0009 -0.0004 0.0011 4.0063 6.8672 14.1876 15.5000 32.1259 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9407 15.2362 32.0362 40.3997 46.5577 71.4281 78.2569 85.2039 112.0885 118.8634 124.3023 135.5786 143.4478 155.8199 161.8855 207.3249 230.2739 232.6403 249.7474 272.2933 290.6102 341.6580 367.2854 409.0079 426.5268 437.7149 464.1500 465.6420 484.7524 513.5186 525.3197 555.2287 656.2084 677.8284 719.6294 723.3196 728.1553 732.4582 754.8270 758.1780 779.3520 784.0514 799.9118 838.2505 853.9767 866.3931 870.2962 889.1532 904.7419 958.8688 961.4091 982.0293 985.8692 1008.5023 1017.5192 1020.8331 1028.5328 1045.0113 1058.4789 1064.1440 1073.1071 1080.2873 1081.8878 1092.5833 1123.9534 1144.5725 1153.1557 1174.4636 1184.3811 1200.8190 1216.6173 1228.6023 1250.3805 1258.0178 1260.1685 1279.3819 1282.9228 1287.5327 1289.1356 1292.1740 1298.4123 1299.9743 1323.3194 1331.3288 1346.8900 1355.6423 1357.8106 1364.0565 1367.9981 1390.2804 1403.4341 1444.1898 1451.8424 1461.2129 1461.5909 1465.1815 1468.2344 1473.2042 1474.3892 1477.2395 1480.5681 1485.9165 1486.1413 1488.9443 1535.8816 1578.1991 1618.5358 1634.7489 2949.1366 2950.2467 2951.1311 2955.0693 2961.1856 2966.4787 2968.4599 2971.6189 2976.6295 2982.6762 2987.9839 2996.5073 3001.2416 3009.4028 3020.4780 3028.2317 3038.9204 3050.3547 3067.9928 3068.5980 3070.3646 3119.2415 3140.0796 3156.9481 3177.9546 3402.0894 3648.2499 4.7614 4.7420 1.5454 3.8005 4.1608 2.5826 2.5179 2.7814 2.9728 4.1377 2.4470 2.8112 2.6914 2.6988 2.8772 3.0721 1.1263 2.7238 3.5904 3.5484 5.1277 3.4433 3.5643 5.7604 2.6181 3.4222 2.8279 1.2805 3.6180 2.9559 3.0987 6.4619 6.4209 4.4663 1.0597 1.0811 1.2803 1.1599 1.3030 1.6520 1.9979 3.4955 1.6945 2.0879 1.5152 2.5486 2.0355 1.8846 1.5362 1.3554 1.3635 1.3265 4.5035 2.1365 1.6727 2.1432 2.4674 2.9990 2.1375 2.5324 2.5119 2.3946 2.0688 2.0807 2.8130 1.7382 1.3050 1.0576 1.7428 1.2408 1.4214 1.2936 1.5125 2.1656 1.3132 1.0941 1.1351 1.8647 1.1149 1.2012 1.1255 1.1149 1.3600 1.9638 1.4643 1.6773 1.6021 1.5352 1.6614 1.2178 5.8886 3.0279 1.0817 1.0731 1.0727 1.0654 1.0796 1.0867 1.0802 1.0424 1.0840 1.3901 1.6929 1.0943 3.9399 7.0978 1.4697 7.1609 1.0587 1.0587 1.0591 1.0594 1.0595 1.0621 1.0588 1.0367 1.0617 1.0958 1.0970 1.0996 1.0598 1.1012 1.0991 1.1028 1.1043 1.1032 1.1007 1.1074 1.0993 1.0864 1.0916 1.0933 1.0980 1.0560 1.0946 0.0005 0.0006 0.0009 0.0037 0.0053 0.0078 0.0091 0.0119 0.0220 0.0344 0.0223 0.0304 0.0326 0.0386 0.0444 0.0778 0.0352 0.0869 0.1319 0.1550 0.2552 0.2368 0.2833 0.5678 0.2806 0.3863 0.3589 0.1636 0.5009 0.4593 0.5038 1.1737 1.6290 1.2090 0.3233 0.3333 0.4000 0.3666 0.4374 0.5595 0.7150 1.2660 0.6388 0.8644 0.6510 1.1271 0.9084 0.8779 0.7409 0.7342 0.7425 0.7537 2.5789 1.2803 1.0204 1.3159 1.5379 1.9296 1.4110 1.6896 1.7042 1.6465 1.4267 1.4634 2.0937 1.3416 1.0225 0.8595 1.4404 1.0541 1.2396 1.1505 1.3933 2.0193 1.2287 1.0551 1.1008 1.8213 1.0916 1.1817 1.1180 1.1101 1.4032 2.0508 1.5651 1.8161 1.7402 1.6830 1.8318 1.3868 6.8335 3.7208 1.3434 1.3500 1.3502 1.3476 1.3713 1.3896 1.3835 1.3403 1.4000 1.8084 2.2029 1.4293 5.4758 10.4159 2.2684 11.2751 5.4249 5.4292 5.4348 5.4506 5.4737 5.5067 5.4969 5.3938 5.5426 5.7439 5.7706 5.8170 5.6244 5.8759 5.9082 5.9583 6.0088 6.0476 6.1041 6.1438 6.1057 6.2279 6.3414 6.4198 6.5336 7.2011 8.5837 0.0077 0.0322 0.0329 0.0377 0.4433 2.0276 0.5612 0.2879 0.8755 0.7674 0.0350 0.2966 0.1440 0.5543 0.8425 2.5247 0.0091 1.8305 0.6726 1.2863 8.1720 6.2130 2.6954 1.0960 28.4861 8.6044 2.7757 108.6215 5.7907 3.5052 23.1369 2.0766 7.4399 17.4217 16.1053 0.2033 94.6132 5.8598 1.2881 121.7328 4.4332 4.5191 0.4788 5.5898 2.0998 4.9970 0.3206 5.6918 3.1967 6.3226 1.8569 0.0122 0.6356 0.6620 0.6955 9.5268 0.6360 135.4923 1.1326 214.2019 23.8206 12.6559 2.3397 15.9531 9.5667 7.1162 13.4704 33.5905 0.3630 14.4455 11.7268 0.4508 121.7618 352.2227 31.7104 3.2686 3.9690 15.6770 0.8499 2.4101 1.1005 2.6650 1.6911 9.4671 0.5204 0.5743 2.7525 11.0950 1.4833 11.3231 8.0402 2.5014 5.7840 0.0087 0.2532 0.0326 0.2577 15.5383 0.6136 12.1878 1.8218 25.5125 17.2602 32.4934 253.4964 101.1184 118.0999 211.3721 2.2462 0.0171 3.0774 0.1674 32.7144 8.0810 181.4993 35.9053 58.1695 2.0857 2.9806 2.4484 26.4179 4.0792 2.8063 2.9165 92.4531 146.6339 91.9105 54.0344 54.4822 8.3942 23.0699 17.8044 12.4779 110.9915 56.8702 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 -0.10 -0.09 0.04 0.13 -0.12 0.05 0.26 0.01 0.01 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.07 0.01 -0.01 0.02 0.01 0.02 -0.08 0.00 -0.01 0.05 0.00 0.03 -0.09 0.00 -0.04 0.09 0.00 0.01 -0.09 -0.01 -0.04 0.12 -0.03 0.01 0.01 0.01 0.00 -0.01 -0.04 0.01 0.11 0.09 -0.04 -0.17 -0.01 0.00 0.08 0.13 -0.05 -0.20 0.07 -0.04 -0.07 0.03 0.00 -0.04 0.01 0.01 -0.03 -0.02 0.04 -0.01 0.01 0.01 -0.03 -0.01 0.05 -0.06 0.01 0.03 -0.08 0.03 -0.04 0.01 0.00 -0.01 0.04 0.02 0.02 -0.08 0.01 0.02 -0.08 -0.03 0.01 0.06 0.00 -0.01 0.03 0.00 0.04 -0.09 -0.01 0.03 -0.10 -0.01 -0.04 0.11 0.02 -0.07 0.08 -0.01 0.00 -0.09 -0.01 0.01 -0.09 0.00 -0.04 0.10 -0.03 -0.01 0.13 -0.01 -0.06 0.14 0.13 -0.05 -0.26 -0.05 0.01 0.18 0.19 -0.08 -0.32 0.10 -0.05 -0.09 -0.14 0.05 0.27 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