Gaussian 09 GINC-KIMIK2031 CBGUSER 000170754 EM64L-G09RevD.01 6-Sep-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 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,12,10,11,9,8,6,4,3,5,7,13,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s9;s11;s1s2s7;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22316.inp" -scrdir="/scratch/" chk=000170754.chk nprocshared=4 mem=7GB #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 000170754 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 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 12 14 14 14 15 15 15 13 41 13 4 5 16 17 6 18 19 7 20 21 8 22 23 10 13 24 9 25 26 11 27 28 14 29 30 12 31 32 15 33 34 35 36 37 38 39 40 1.3599 0.981 1.2234 1.5309 1.5341 1.0956 1.0961 1.5329 1.0969 1.0971 1.5383 1.0973 1.0978 1.5307 1.0969 1.097 1.5421 1.5254 1.0991 1.5325 1.0969 1.0968 1.5322 1.0974 1.0974 1.5245 1.0963 1.0971 1.5304 1.0974 1.0974 1.5207 1.0964 1.0964 1.0945 1.0947 1.0938 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 10 10 13 6 6 6 9 9 25 8 8 8 11 11 27 7 7 7 14 14 29 9 9 9 12 12 31 11 11 11 15 15 33 1 1 2 10 10 10 35 35 36 12 12 12 38 38 39 1 3 3 3 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 14 14 14 14 14 14 15 15 15 15 15 15 41 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 10 13 24 13 24 24 9 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 12 31 32 31 32 32 15 33 34 33 34 34 2 7 7 35 36 37 36 37 37 38 39 40 39 40 40 111.8285 113.1898 108.3074 108.7351 109.7283 109.7232 106.9556 113.3775 109.3422 108.9474 109.0711 109.1012 106.7908 115.344 108.9042 108.3712 108.4532 108.9991 106.4071 113.2644 109.1081 109.1296 109.3612 108.9788 106.7945 115.0008 109.5723 107.4533 111.3658 106.2671 106.7294 113.3802 109.0485 109.437 108.9684 109.0195 106.7748 115.8891 108.7945 108.5305 108.3 108.6218 106.292 115.7715 109.8651 108.5702 107.5146 108.1988 106.5287 115.6515 108.4386 108.5648 108.8677 108.6135 106.3104 113.4994 109.2523 109.2057 109.0045 108.8181 106.8467 122.4792 112.088 125.4327 110.724 110.1684 111.5365 108.0987 108.3294 107.8673 110.9001 110.8669 110.3433 108.292 108.1659 108.1749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 13 13 13 24 24 24 5 5 10 10 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 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 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 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 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 7 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 10 13 24 10 13 24 10 13 24 9 25 26 9 25 26 9 25 26 14 29 30 14 29 30 14 29 30 1 2 1 2 1 2 11 27 28 11 27 28 11 27 28 12 31 32 12 31 32 12 31 32 35 36 37 35 36 37 35 36 37 15 33 34 15 33 34 15 33 34 38 39 40 38 39 40 38 39 40 0.0649 179.9689 -179.8952 -57.9578 58.4146 -57.9879 63.9495 -179.6781 57.8982 179.8355 -63.7921 176.4479 54.2796 -61.0819 55.3396 -66.8287 177.8098 -61.8985 175.9332 60.5717 -176.8154 61.1216 -55.2267 61.0962 -60.9668 -177.3151 -55.2113 -177.2743 66.3774 -63.2404 63.0895 178.686 59.1692 -174.5009 -58.9044 174.6252 -59.0449 56.5517 179.9968 -58.4084 58.0548 -58.0816 63.5132 179.9765 58.3235 179.9184 -63.6184 -174.5901 63.4198 -52.7156 60.006 -61.9841 -178.1195 -55.8518 -177.8419 66.0228 87.7123 -92.3871 -143.9175 35.9831 -28.3441 151.5565 176.4434 54.1776 -61.0749 54.8038 -67.462 177.2854 -61.3821 176.352 61.0995 177.206 -60.2285 54.8756 -60.2666 62.2989 177.4029 54.7727 177.3382 -67.5578 57.5604 177.0859 -63.1559 -179.2066 -59.6811 60.0772 -64.5119 55.0136 174.7719 178.0846 -60.046 56.4884 55.7468 177.6162 -65.8493 -59.6109 62.2585 178.793 -60.2105 60.1285 179.9539 177.7822 -61.8788 57.9466 61.6018 -178.0591 -58.2337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 8207 LenP2D= 25897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.24D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00235 0.00255 0.00326 0.00335 0.00339 0.00356 0.00360 0.00363 0.00396 0.00438 0.00493 0.02201 0.03361 0.03429 0.03440 0.03443 0.03444 0.03450 0.03493 0.03533 0.03579 0.03607 0.04164 0.04676 0.04714 0.04736 0.04794 0.04797 0.04799 0.04804 0.04812 0.04826 0.04868 0.05510 0.05539 0.05607 0.05614 0.05930 0.08272 0.08356 0.08425 0.08447 0.08450 0.08453 0.08459 0.08471 0.08730 0.12164 0.12249 0.12273 0.12286 0.12292 0.12294 0.12301 0.12311 0.12464 0.14932 0.15958 0.15998 0.16001 0.16031 0.16035 0.16094 0.17249 0.18556 0.20356 0.21563 0.21895 0.21905 0.21909 0.21921 0.21960 0.22089 0.22456 0.23925 0.25069 0.27585 0.28345 0.29063 0.29160 0.29214 0.29250 0.29354 0.29398 0.29610 0.29901 0.30061 0.30618 0.33675 0.33895 0.33916 0.33968 0.33969 0.33971 0.33997 0.34011 0.34018 0.34021 0.34028 0.34034 0.34047 0.34072 0.34081 0.34091 0.34154 0.34167 0.34247 0.34280 0.34288 0.34301 0.34336 0.34411 0.39072 0.46886 0.51041 0.87679 RFO step: Lambda=-3.18302921D-08. 1 2 3 0.00223133 0.00000264 0.00000000 0.00000200 0.00000006 0.00000006 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 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 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 2.66083 1.88237 2.36501 2.92063 2.92022 2.09397 2.09519 2.92017 2.09874 2.09832 2.96037 2.09524 2.09328 2.92008 2.09802 2.09780 2.92350 2.87670 2.09418 2.92052 2.09832 2.09826 2.92017 2.09830 2.09826 2.91675 2.08889 2.09399 2.92135 2.09837 2.09837 2.91780 2.09645 2.09639 2.09139 2.08833 2.08827 2.09106 2.09107 2.08951 1.90080 1.95792 1.90371 1.90722 1.91928 1.91920 1.85349 1.97546 1.90951 1.90732 1.90707 1.90695 1.85355 2.01215 1.90814 1.90988 1.87105 1.89310 1.86368 1.97813 1.90691 1.90688 1.90747 1.90725 1.85304 1.97670 1.90555 1.86344 1.94200 1.90952 1.86149 1.97790 1.90768 1.90703 1.90713 1.90654 1.85343 1.97933 1.90675 1.90680 1.90701 1.90656 1.85315 1.97617 1.90821 1.88396 1.90599 1.91602 1.87048 1.97804 1.90864 1.90824 1.90604 1.90542 1.85331 1.97303 1.90469 1.90490 1.91188 1.91187 1.85363 2.11465 1.94015 2.22800 1.94363 1.93655 1.93551 1.88078 1.88821 1.87665 1.93712 1.93705 1.94697 1.87760 1.88122 1.88107 0.01194 -3.10209 -3.12586 -0.99472 1.02793 -0.99509 1.13605 -3.12449 1.02420 -3.12785 -1.10520 -3.08947 1.08500 -0.95048 1.07184 -1.03688 -3.07236 -0.96317 -3.07189 1.17581 -3.13002 1.02159 -0.99874 1.02067 -1.11092 -3.13125 -1.00042 -3.13200 1.13086 -1.04509 1.12919 3.13535 1.08369 -3.02522 -1.01906 3.09018 -1.01873 0.98743 -3.13858 -1.00703 1.01429 -1.00731 1.12424 -3.13763 1.01354 -3.13810 -1.11678 -2.92738 1.22651 -0.80264 1.20143 -0.92787 -2.95701 -0.85100 -2.98029 1.27375 1.35596 -1.75585 -2.73277 0.43860 -0.65146 2.51992 -3.13487 1.01663 -1.00371 1.01646 -1.11523 -3.13556 -1.00427 -3.13597 1.12689 -3.13978 -1.00883 1.01355 -1.00823 1.12272 -3.13809 1.01212 -3.14012 -1.11774 1.02133 3.11635 -1.08240 -3.13132 -1.03630 1.04814 -1.08535 1.00967 3.09411 -3.13833 -1.00616 1.01256 1.01246 -3.13856 -1.11984 -1.00690 1.12526 -3.13920 -1.04314 1.04389 -3.14133 3.11192 -1.08424 1.01372 1.08526 -3.11090 -1.01294 -0.00004 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00031 -0.00046 -0.00060 -0.00036 -0.00052 -0.00049 -0.00025 -0.00041 0.00024 0.00025 0.00020 0.00026 0.00027 0.00022 0.00024 0.00025 0.00020 0.00089 0.00103 0.00097 0.00054 0.00068 0.00062 0.00083 0.00096 0.00090 -0.00320 -0.00326 -0.00289 -0.00295 -0.00311 -0.00318 -0.00049 -0.00047 -0.00051 -0.00051 -0.00048 -0.00052 -0.00046 -0.00044 -0.00048 -0.00055 -0.00059 -0.00059 -0.00058 -0.00062 -0.00062 -0.00055 -0.00059 -0.00059 -0.00057 -0.00058 -0.00052 -0.00076 -0.00077 -0.00071 -0.00066 -0.00066 -0.00060 -0.00040 -0.00043 -0.00044 -0.00037 -0.00039 -0.00040 -0.00038 -0.00040 -0.00041 0.00007 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 2.66070 1.88238 2.36510 2.92061 2.92019 2.09394 2.09523 2.92013 2.09873 2.09831 2.96023 2.09525 2.09324 2.92008 2.09801 2.09779 2.92354 2.87681 2.09420 2.92051 2.09832 2.09825 2.92020 2.09827 2.09824 2.91680 2.08886 2.09395 2.92133 2.09836 2.09833 2.91780 2.09644 2.09638 2.09138 2.08830 2.08823 2.09105 2.09106 2.08948 1.90082 1.95785 1.90378 1.90721 1.91940 1.91916 1.85343 1.97562 1.90943 1.90729 1.90702 1.90697 1.85352 2.01225 1.90803 1.90974 1.87108 1.89317 1.86372 1.97808 1.90695 1.90690 1.90747 1.90725 1.85302 1.97684 1.90574 1.86337 1.94200 1.90942 1.86131 1.97801 1.90765 1.90700 1.90709 1.90653 1.85342 1.97928 1.90675 1.90683 1.90701 1.90656 1.85317 1.97612 1.90810 1.88402 1.90597 1.91608 1.87056 1.97809 1.90861 1.90823 1.90601 1.90543 1.85333 1.97304 1.90470 1.90488 1.91185 1.91190 1.85363 2.11450 1.94024 2.22806 1.94357 1.93663 1.93540 1.88077 1.88826 1.87670 1.93712 1.93704 1.94697 1.87760 1.88121 1.88108 0.01172 -3.10238 -3.12663 -0.99550 1.02704 -0.99571 1.13542 -3.12522 1.02354 -3.12852 -1.10597 -3.09124 1.08320 -0.95220 1.06994 -1.03880 -3.07420 -0.96503 -3.07378 1.17401 -3.13011 1.02149 -0.99885 1.02061 -1.11098 -3.13132 -1.00042 -3.13200 1.13084 -1.04564 1.12888 3.13488 1.08309 -3.02558 -1.01957 3.08968 -1.01898 0.98702 -3.13834 -1.00678 1.01448 -1.00705 1.12451 -3.13741 1.01378 -3.13784 -1.11658 -2.92649 1.22754 -0.80167 1.20197 -0.92719 -2.95639 -0.85017 -2.97933 1.27465 1.35275 -1.75912 -2.73567 0.43565 -0.65457 2.51674 -3.13536 1.01616 -1.00421 1.01596 -1.11571 -3.13608 -1.00474 -3.13640 1.12641 -3.14033 -1.00942 1.01296 -1.00881 1.12210 -3.13871 1.01156 -3.14071 -1.11833 1.02075 3.11577 -1.08292 -3.13208 -1.03707 1.04743 -1.08600 1.00901 3.09351 -3.13873 -1.00659 1.01212 1.01210 -3.13895 -1.12024 -1.00728 1.12486 -3.13961 -1.04306 1.04396 -3.14126 3.11199 -1.08417 1.01380 1.08534 -3.11082 -1.01285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.009069 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.910996e-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 1 1 2 3 3 3 3 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 12 14 14 14 15 15 15 13 41 13 4 5 16 17 6 18 19 7 20 21 8 22 23 10 13 24 9 25 26 11 27 28 14 29 30 12 31 32 15 33 34 35 36 37 38 39 40 1.4081 0.9961 1.2515 1.5455 1.5453 1.1081 1.1087 1.5453 1.1106 1.1104 1.5666 1.1088 1.1077 1.5452 1.1102 1.1101 1.547 1.5223 1.1082 1.5455 1.1104 1.1104 1.5453 1.1104 1.1104 1.5435 1.1054 1.1081 1.5459 1.1104 1.1104 1.544 1.1094 1.1094 1.1067 1.1051 1.1051 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 10 10 13 6 6 6 9 9 25 8 8 8 11 11 27 7 7 7 14 14 29 9 9 9 12 12 31 11 11 11 15 15 33 1 1 2 10 10 10 35 35 36 12 12 12 38 38 39 1 3 3 3 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 14 14 14 14 14 14 15 15 15 15 15 15 41 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 10 13 24 13 24 24 9 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 12 31 32 31 32 32 15 33 34 33 34 34 2 7 7 35 36 37 36 37 37 38 39 40 39 40 40 108.9081 112.1807 109.0746 109.2757 109.9669 109.9621 106.1972 113.1854 109.407 109.2814 109.2673 109.2603 106.2008 115.2877 109.3283 109.4281 107.2035 108.4666 106.7808 113.3383 109.2578 109.2561 109.2901 109.2772 106.1712 113.2568 109.1799 106.7672 111.2682 109.4072 106.6555 113.3253 109.302 109.2646 109.2704 109.2369 106.1938 113.4073 109.2484 109.2517 109.2636 109.238 106.1777 113.2264 109.3326 107.9431 109.2052 109.7801 107.1709 113.3335 109.3569 109.3338 109.2083 109.1728 106.1866 113.046 109.1307 109.143 109.5428 109.5421 106.2053 121.1604 111.1624 127.6553 111.362 110.9559 110.8966 107.7607 108.1864 107.5239 110.9886 110.9847 111.553 107.5788 107.7858 107.7772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 13 13 13 24 24 24 5 5 10 10 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 1 1 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 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 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 13 13 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 7 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 10 13 24 10 13 24 10 13 24 9 25 26 9 25 26 9 25 26 14 29 30 14 29 30 14 29 30 1 2 1 2 1 2 11 27 28 11 27 28 11 27 28 12 31 32 12 31 32 12 31 32 35 36 37 35 36 37 35 36 37 15 33 34 15 33 34 15 33 34 38 39 40 38 39 40 38 39 0.6844 -177.7369 -179.0988 -56.9934 58.8959 -57.0145 65.0909 -179.0198 58.6822 -179.2124 -63.3232 -177.0134 62.1657 -54.4587 61.4119 -59.409 -176.0334 -55.1855 -176.0065 67.3691 -179.3367 58.5326 -57.2238 58.4798 -63.6508 -179.4072 -57.3196 -179.4503 64.7933 -59.8793 64.6977 179.6422 62.0908 -173.3321 -58.3877 177.054 -58.3689 56.5756 -179.8272 -57.6985 58.1143 -57.7145 64.4142 -179.773 58.0717 -179.7996 -63.9868 -167.7267 70.2737 -45.9877 68.8367 -53.163 -169.4243 -48.7586 -170.7582 72.9804 77.6905 -100.6031 -156.5764 25.13 -37.3259 144.3805 -179.6146 58.2484 -57.5082 58.2391 -63.8979 -179.6545 -57.5406 -179.6777 64.5658 -179.8959 -57.8015 58.0721 -57.7673 64.3271 -179.7993 57.99 -179.9155 -64.042 58.5178 178.5536 -62.0169 -179.4114 -59.3757 60.0538 -62.1858 57.85 177.2795 -179.8129 -57.6489 58.0152 58.0099 -179.8261 -64.162 -57.6911 64.4728 -179.8631 -59.7674 59.8104 -179.9852 178.2997 -62.1225 58.0818 62.1809 -178.2413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,10,11,9,8,6,4,3,5,7,13,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s9;s11;s1s2s7;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265607 0.000000 3.993407 3.331393 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11.956193 2.551562 1.520699 11.881770 13.402575 0.000000 4.566276 3.457684 1.095641 2.144297 2.165292 2.770768 2.816296 4.212717 5.234270 2.843831 6.646178 7.785173 3.425040 4.274917 9.132997 0.000000 3.626353 2.750084 1.096095 2.150161 2.165566 2.776925 2.865709 4.186897 5.214290 3.595766 6.634631 7.760580 2.766418 4.864312 9.124616 1.761337 0.000000 5.791453 5.474202 2.158567 1.096906 2.784366 2.156816 4.211693 2.805814 4.228145 4.676048 5.285729 6.689897 5.068926 6.199857 7.795862 2.493610 3.056678 0.000000 5.082379 5.055242 2.153606 1.097052 2.781841 2.157312 4.243420 2.760661 4.198434 5.166554 5.266993 6.657395 4.647794 6.619190 7.782574 3.048932 2.493371 1.761243 0.000000 4.065759 4.258001 2.155970 2.750352 1.097317 4.190384 2.153893 5.208843 6.609808 2.825613 7.765732 9.145566 3.445509 4.221895 10.296470 2.530567 3.063402 2.523371 3.055237 0.000000 2.916493 3.631135 2.149449 2.795134 1.097824 4.217648 2.161328 5.230994 6.625818 3.522661 7.798727 9.159609 2.720449 4.749589 10.332106 3.059197 2.481146 3.132764 2.568712 1.757800 0.000000 6.697811 5.568539 2.808813 2.157277 4.230548 1.096885 5.286639 2.158584 2.788007 5.390243 4.211489 5.260303 5.710975 6.798484 6.622770 2.570779 3.136053 2.484010 3.059779 4.395814 4.757323 0.000000 6.050187 5.087327 2.763519 2.157647 4.201958 1.097013 5.268823 2.153770 2.783986 5.769733 4.242022 5.262095 5.285439 7.126280 6.658557 3.059756 2.527984 3.059695 2.521239 4.707529 4.390685 1.761237 0.000000 2.428650 3.233385 3.507416 4.699770 2.142148 6.030853 1.099109 7.257951 8.575182 2.129702 9.854181 11.162548 2.121337 2.772345 12.405610 3.809998 3.831725 4.827046 4.843450 2.441969 2.435052 6.223353 6.201627 0.000000 7.972967 7.433896 4.226668 2.783768 5.244480 2.154600 6.659385 1.096925 2.155179 7.054569 2.805654 4.259225 7.269907 8.566582 5.247725 4.424138 4.728928 2.582907 3.070565 5.103802 5.421545 2.502397 3.056899 7.356283 0.000000 7.438135 7.081998 4.198716 2.787016 5.222641 2.159502 6.646202 1.096815 2.155755 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9.399640 10.615301 3.470062 2.138300 11.880996 3.031241 4.129573 4.440855 5.251000 2.562777 3.758890 5.414253 6.056089 2.477921 6.855740 7.373933 7.897972 8.398010 1.757812 0.000000 10.381609 9.685440 6.666710 5.280962 7.807031 4.231794 9.187973 2.837954 2.148415 9.510052 1.097443 2.152359 9.675374 10.994783 2.757028 6.767371 6.988974 5.181511 5.463843 7.704525 7.947876 4.373253 4.761453 9.933040 2.603797 3.216874 2.471148 3.049629 8.984609 9.325894 0.000000 9.994418 9.464499 6.661806 5.270104 7.789066 4.244611 9.191325 2.799827 2.150046 9.755730 1.097438 2.149076 9.459195 11.234071 2.782863 6.995193 6.767699 5.450598 5.151290 7.869536 7.719604 4.745476 4.461312 9.921862 3.072922 2.617225 3.047823 2.513905 9.267483 9.726753 1.756481 0.000000 11.118154 10.166532 7.806856 6.681701 9.171149 5.294466 10.389068 4.259680 2.842590 10.771840 2.156537 1.096409 10.448821 12.150231 2.144884 7.934462 7.701078 7.044439 6.776585 9.407229 9.241215 5.487959 5.175924 11.273017 4.782183 4.424150 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13230 0.85942 0.95250 0.86649 1.22974 1.03210 1.21443 0.46840 0.22273 0.41971 1.13247 0.85920 0.97320 0.83862 1.05244 1.28023 1.06942 0.37553 0.43980 0.20200 1.17424 0.81419 0.72290 0.61482 0.86161 0.93090 0.88932 0.04503 0.22669 0.12287 1.17426 0.81419 0.72393 0.60895 0.86686 0.92160 0.88519 0.04078 0.20800 0.14286 1.17427 0.81414 0.72408 0.63917 0.84853 0.93377 0.89030 0.02360 0.23448 0.15890 1.17426 0.81419 0.72502 0.60472 0.86535 0.92330 0.88475 0.04955 0.21284 0.14013 1.17427 0.81403 0.72520 0.59965 0.90204 0.85087 0.89403 0.05547 0.02771 0.06917 1.17427 0.81420 0.72528 0.60263 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0.26654 0.47910 0.14829 -0.0985 -0.0070 1.3901 1.3936 -95.0564 -88.1751 -101.3721 1.5076 -4.3185 0.3867 -0.1885 6.6928 -6.5043 1.5076 -4.3185 0.3867 -83.8503 -35.5418 5.8241 -42.8533 -19.0369 0.1915 -0.2496 3.5495 -4.9681 -4.5970 -11161.0482 -540.6113 -475.1181 158.6886 -45.1858 168.7846 18.0935 -26.1593 -0.5317 -1781.8151 -1989.9011 -183.2493 34.6893 31.4421 -11.4963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,10,11,9,8,6,4,3,5,7,13,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s9;s11;s1s2s7;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317868 0.000000 3.923259 3.502246 0.000000 5.025199 4.920210 1.545533 0.000000 3.092484 3.399839 1.545313 2.565150 0.000000 6.158545 5.639434 2.580149 1.545290 3.952616 0.000000 2.418175 2.492259 2.628739 3.991488 1.566558 5.207964 0.000000 7.374975 7.096171 3.963967 2.582175 5.147288 1.545242 6.543787 0.000000 8.587994 8.039316 5.162271 3.965311 6.496586 2.582138 7.789735 1.545475 0.000000 3.740864 2.929989 3.167140 4.608408 2.600258 5.589189 1.547047 7.011003 8.112519 0.000000 9.841642 9.477863 6.510320 5.165563 7.730671 3.965909 9.113902 2.583390 1.545287 9.509571 0.000000 11.085753 10.524562 7.744907 6.512097 9.063055 5.164794 10.372183 3.966669 2.582662 10.664933 1.545913 0.000000 1.408051 1.251507 3.120517 4.495476 2.517616 5.517095 1.522282 6.894748 8.027797 2.533615 9.391568 10.572320 0.000000 4.201434 3.382310 4.663627 6.132262 3.971096 7.097916 2.580511 8.541022 9.611488 1.543479 11.029795 12.154566 3.147101 0.000000 12.349945 11.938430 9.071965 7.742906 10.308006 6.507335 11.684076 5.160736 3.961677 12.038782 2.577348 1.544034 11.919589 13.548929 0.000000 4.616415 3.736503 1.108082 2.176202 2.187529 2.797357 2.898653 4.245496 5.270019 2.851196 6.683227 7.814769 3.554692 4.354339 9.195699 0.000000 3.552533 2.851981 1.108726 2.179287 2.187948 2.813836 2.851407 4.250966 5.283352 3.470490 6.687795 7.825296 2.761215 4.817095 9.199389 1.772715 0.000000 5.617860 5.651915 2.182384 1.110603 2.784181 2.180361 4.276538 2.815503 4.255419 4.779064 5.289692 6.695411 5.089010 6.306125 7.828626 2.540313 3.096113 0.000000 4.791211 5.108474 2.180594 1.110385 2.797242 2.180107 4.254074 2.806230 4.251006 5.177402 5.278110 6.688050 4.574800 6.639721 7.815836 3.092350 2.529639 1.776099 0.000000 3.999687 4.367980 2.179794 2.823733 1.108752 4.252368 2.170457 5.293310 6.692429 2.830103 7.837827 9.212108 3.456621 4.175432 10.395481 2.513453 3.098998 2.586455 3.175028 0.000000 2.768049 3.736508 2.180316 2.763628 1.107716 4.221877 2.186425 5.231164 6.650359 3.535414 7.774387 9.163789 2.726021 4.749969 10.331092 3.098488 2.567885 3.056037 2.535450 1.779197 0.000000 6.625403 5.796861 2.812912 2.179955 4.242548 1.110224 5.348190 2.180332 2.809574 5.414833 4.254716 5.282267 5.778349 6.897026 6.688536 2.573061 3.147751 2.532042 3.095578 4.424675 4.759407 0.000000 5.932365 5.254188 2.802579 2.179845 4.245229 1.110106 5.320892 2.180078 2.812119 5.757773 4.252320 5.282669 5.319838 7.190863 6.685015 3.107858 2.579514 3.095712 2.539517 4.788925 4.440061 1.775229 0.000000 2.479600 3.256137 3.539369 4.728370 2.164216 6.076643 1.108190 7.310394 8.641657 2.181920 9.893671 11.215293 2.124255 2.742274 12.470944 3.876105 3.842015 4.865696 4.853023 2.443794 2.450780 6.274797 6.257484 0.000000 7.790975 7.625181 4.255433 2.809828 5.261219 2.180604 6.724407 1.110384 2.180399 7.129969 2.815074 4.256268 7.297913 8.672718 5.282070 4.448697 4.788307 2.586186 3.124535 5.172291 5.390041 2.538076 3.096010 7.402056 0.000000 7.212929 7.221409 4.250061 2.812480 5.266219 2.180098 6.704793 1.110353 2.179943 7.395017 2.809077 4.253160 6.941852 8.909284 5.274989 4.778509 4.435876 3.144025 2.579084 5.490611 5.113918 3.095863 2.534342 7.390186 1.775817 0.000000 8.931700 8.155023 5.284524 4.253673 6.677913 2.813218 7.886014 2.180108 1.110374 7.995339 2.180140 2.810102 8.212829 9.466334 4.250828 5.156601 5.472246 4.444364 4.786087 6.802785 7.004748 2.583606 3.140156 8.783283 2.533756 3.095531 0.000000 8.426639 7.770911 5.274308 4.251680 6.677106 2.807470 7.863361 2.180134 1.110353 8.225693 2.179791 2.811433 7.891445 9.676278 4.249590 5.436891 5.159650 4.788279 4.446968 7.043991 6.790862 3.126631 2.580180 8.768106 3.095873 2.537828 1.775622 0.000000 4.093955 2.675704 2.923743 4.401299 2.924855 5.110631 2.178875 6.605863 7.552625 1.105391 9.014305 10.065334 2.720885 2.174097 11.494131 2.385834 3.042908 4.722446 5.085135 3.324500 3.907726 4.825731 5.167202 3.088135 6.830631 7.076296 7.365708 7.586275 0.000000 4.556949 3.974038 3.302344 4.530881 2.712809 5.543768 2.162745 6.862864 7.997056 1.108093 9.329608 10.513946 3.467058 2.183524 11.841029 2.838586 3.910074 4.445611 5.202568 2.497508 3.728638 5.274956 5.917144 2.579003 6.812933 7.323085 7.813915 8.256331 1.781286 0.000000 10.159734 9.884295 6.695666 5.285848 7.810386 4.257248 9.248466 2.812976 2.181376 9.602816 1.110411 2.179999 9.695083 11.137512 2.805058 6.819164 7.045235 5.174171 5.455182 7.760138 7.884425 4.453746 4.789902 9.965236 2.587990 3.130613 2.538040 3.096428 9.185891 9.298317 0.000000 9.720067 9.570251 6.688734 5.285940 7.811375 4.254267 9.230463 2.814726 2.181075 9.796303 1.110407 2.179535 9.425353 11.317244 2.801993 7.034203 6.805985 5.474564 5.162465 7.974398 7.697094 4.789407 4.443104 9.953508 3.142869 2.583382 3.096466 2.535360 9.364095 9.674139 1.775798 0.000000 10.957884 10.316791 7.815741 6.686487 9.189373 5.276712 10.423381 4.250752 2.806858 10.746447 2.178235 1.109393 10.465191 12.200965 2.181924 7.923382 7.738142 7.042284 6.811275 9.466590 9.262919 5.452364 5.158712 11.309030 4.786836 4.445004 3.127570 2.578539 10.085546 10.707568 3.093705 2.534355 0.000000 11.352497 10.612397 7.824971 6.689139 9.191476 5.282308 10.442632 4.251771 2.809907 10.574207 2.178374 1.109364 10.712062 12.038404 2.181892 7.736931 7.952762 6.813900 7.037775 9.289659 9.421604 5.164004 5.463541 11.322408 4.444107 4.784969 2.580411 3.134780 9.924447 10.373048 2.532936 3.093464 1.774368 0.000000 4.325429 4.073441 5.212955 6.598498 4.229221 7.720420 2.844252 9.093770 10.267265 2.202634 11.628537 12.829252 3.562726 1.106716 14.175480 5.028273 5.469729 6.662561 7.011392 4.279071 4.874656 7.592692 7.889778 2.553216 9.145592 9.395490 10.173106 10.391799 3.104969 2.556650 11.674188 11.866341 12.924427 12.751958 0.000000 5.269111 4.177708 5.285878 6.724676 4.780539 7.556386 3.537797 9.006490 9.982113 2.196280 11.418471 12.471785 4.134488 1.105097 13.887530 4.766080 5.481079 6.838470 7.358354 4.870346 5.664591 7.200459 7.682749 3.769515 9.099080 9.486008 9.717674 10.073257 2.521489 2.521958 11.497672 11.800243 12.539644 12.259577 1.786675 0.000000 3.855570 2.825639 4.969627 6.497305 4.366548 7.397018 2.863665 8.883361 9.903447 2.195504 11.356259 12.440920 2.854292 1.105065 13.864423 4.768766 4.876321 6.837433 6.916619 4.806010 5.016867 7.265067 7.326059 3.085271 9.140740 9.190023 9.808397 9.846593 2.524944 3.106739 11.563961 11.596937 12.390924 12.364059 1.791481 1.782646 0.000000 12.645152 12.300673 9.245777 7.865019 10.409533 6.727606 11.829950 5.320162 4.285803 12.151461 2.844438 2.198274 12.199498 13.675213 1.106542 9.333242 9.500719 7.793465 7.978632 10.379267 10.456548 6.853257 7.075266 12.569460 5.207304 5.494481 4.476465 4.815347 11.666289 11.855600 2.619338 3.163635 3.108474 2.548540 14.252694 13.989818 14.072926 0.000000 12.290238 12.045193 9.238280 7.863185 10.408105 6.723511 11.813240 5.319767 4.284033 12.302903 2.844716 2.198230 11.982267 13.819737 1.106549 9.489651 9.320967 7.995659 7.778799 10.539397 10.313383 7.074692 6.841364 12.557774 5.505027 5.199718 4.814852 4.471070 11.804756 12.151554 3.168503 2.616342 2.548130 3.108402 14.408538 14.237692 14.096957 1.785635 0.000000 13.228650 12.699288 9.941042 8.672810 11.233668 7.361690 12.566214 6.100449 4.781289 12.860916 3.540796 2.204774 12.757640 14.351005 1.105719 10.009847 10.017120 8.796935 8.786708 11.348460 11.293233 7.465411 7.463582 13.391903 6.270728 6.265338 4.938473 4.938198 12.257254 12.682687 3.821260 3.818984 2.530287 2.529978 15.022978 14.647552 14.641594 1.787323 1.787230 0.000000 0.996105 2.381918 4.517696 5.580785 3.928582 6.559645 3.282845 7.767523 8.883334 4.469852 10.141122 11.317990 1.970745 4.819466 12.591497 5.214586 3.930013 6.296516 5.287544 4.906320 3.574894 7.064246 6.172876 3.438516 8.296554 7.553607 9.265964 8.601187 4.663063 5.376052 10.554234 9.976803 11.094755 11.619525 5.027884 5.845001 4.277745 12.965590 12.494811 13.432821 0.000000 1.5005755 0.1217908 0.1192303 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= 190 190 190 190 190 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 8190 LenP2D= 25772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.31D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -660.064150455661 -660.239634782383 -0.175484326722 -660.417206205983 -0.177571423600 -659.113076665716 1.304129540267 -660.397573069964 -1.284496404248 -660.552731731930 -0.155158661966 -660.552887320225 -0.000155588295 -660.553313378551 -0.000426058325 -660.553322325318 -0.000008946767 -660.553674374601 -0.000352049283 -660.553674123464 0.000000251138 -660.553674580977 -0.000000457513 -660.553674644067 -0.000000063091 -660.553674660310 -0.000000016243 -660.553674661097 -0.000000000786 -660.553674661152 -0.000000000055 -660.553674661165 -0.000000000013 -660.553674661 17 6.578591208773e+02 -3.485987335338e+03 1.193473336634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.87371960e-02 -2.74798728e-03 5.46916692e-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 8 8 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 -0.010346685 -0.014030065 0.026499043 0.008624252 -0.005115509 -0.045168853 0.000708033 0.001550977 -0.000166834 -0.000436479 -0.000989084 -0.000679612 0.007404410 -0.000267586 -0.000464963 -0.000484904 -0.001292648 0.002061176 -0.013978093 0.000134914 -0.000429755 0.004217344 0.001477427 0.000240402 0.001670748 -0.000270745 -0.006244447 0.009873314 0.000419545 -0.005276502 -0.003170961 -0.000584531 0.006396101 -0.006555148 0.000571259 -0.003174570 0.001941124 0.028644802 0.022190655 -0.002854000 -0.002866865 0.002350459 0.002413509 -0.000214739 0.000749436 -0.001116686 0.005421087 -0.005873343 -0.001177703 -0.004782677 -0.005944948 0.000810096 0.006091661 0.006076438 0.001125098 -0.006384730 0.005932504 -0.000433253 0.006114884 0.004559959 -0.000887440 -0.005382682 0.004738170 -0.000204600 0.006264558 -0.005381170 -0.001162757 -0.005634645 -0.006125065 -0.003110534 -0.003288766 0.005676584 0.000789808 0.005935662 0.006569933 -0.000041179 -0.006417062 0.005578696 -0.001343220 0.006341267 -0.005977957 -0.001039156 -0.006203690 -0.006236765 0.005746119 -0.000506958 -0.004014205 0.003801031 0.003777896 0.006194749 0.001634466 0.006474475 0.005739736 0.001254606 -0.006156542 0.006418620 -0.001643334 -0.006085534 -0.005611859 -0.001633210 0.005494822 -0.006497267 -0.006931210 -0.000000375 0.004949962 -0.001498502 0.005554818 -0.002989195 -0.001822461 -0.004804383 -0.004816259 0.001899126 0.005719148 0.004558550 0.002008992 -0.005153009 0.005314385 0.006746411 -0.000263813 -0.003461731 -0.000796972 -0.009292564 -0.008260255 0.045168853 0.007460264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.562354524678 -660.562431197279 -0.000076672601 -660.562431603789 -0.000000406510 -660.562431627283 -0.000000023494 -660.562431694500 -0.000000067217 -660.562431699457 -0.000000004957 -660.562431699782 -0.000000000325 -660.562431699794 -0.000000000011 -660.562431700 8 6.570185559861e+02 -3.468852670433e+03 1.185431846483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.807702 -18.764879 -10.032592 -9.919457 -9.900487 -9.894394 -9.887599 -9.886607 -9.884675 -9.884017 -9.883315 -9.882463 -9.882168 -9.880238 -9.876588 -1.012925 -0.932565 -0.747772 -0.725179 -0.706642 -0.680665 -0.657136 -0.631140 -0.594351 -0.567981 -0.549904 -0.523150 -0.509476 -0.505878 -0.501097 -0.447694 -0.426319 -0.416259 -0.409415 -0.407484 -0.389082 -0.378017 -0.374538 -0.367602 -0.364557 -0.358444 -0.352400 -0.340119 -0.333826 -0.327889 -0.319300 -0.308784 -0.304679 -0.297822 -0.293646 -0.288633 -0.285002 -0.281809 -0.277336 -0.273984 -0.272482 -0.268734 -0.268336 -0.252729 -0.228805 -0.050641 0.039267 0.084038 0.085175 0.089473 0.092413 0.098450 0.106369 0.117569 0.120540 0.128766 0.134451 0.138085 0.141938 0.144944 0.153418 0.155249 0.160363 0.161945 0.168113 0.170886 0.176223 0.180813 0.183868 0.186597 0.188601 0.193806 0.197327 0.200117 0.202664 0.209905 0.212837 0.223208 0.225145 0.227365 0.234780 0.244052 0.248851 0.256928 0.259771 0.269343 0.274099 0.280252 0.281877 0.294268 0.303678 0.306153 0.310481 0.311850 0.327784 0.329538 0.344742 0.349160 0.362380 0.365011 0.376284 0.380766 0.391792 0.400416 0.401634 0.420283 0.420734 0.444595 0.454903 0.457210 0.462089 0.480318 0.490468 0.492919 0.502628 0.511215 0.518038 0.529138 0.538728 0.555750 0.558372 0.582394 0.597751 0.613362 0.630758 0.695686 0.733940 0.738308 0.802702 0.810938 0.832595 0.845185 0.847954 0.876923 0.898030 0.924769 0.934065 0.957118 0.965556 0.972184 0.979879 0.992538 1.005049 1.011057 1.028644 1.041347 1.053654 1.074799 1.086237 1.088413 1.093902 1.104129 1.116339 1.127693 1.136108 1.151288 1.163749 1.169140 1.178573 1.180825 1.191865 1.225311 1.242658 1.282630 1.294566 1.301705 1.364641 1.394906 1.462908 1.552480 1.621809 1.740631 22.406895 22.498943 22.542884 22.563033 22.593401 22.619849 22.640215 22.658911 22.666513 22.675406 22.687535 22.695590 22.696229 41.460908 41.553055 29.116098 29.116904 15.957095 15.957027 15.957746 15.958214 15.957737 15.957975 15.958937 15.958125 15.958117 15.958289 15.958120 15.957294 15.957731 2.507576 2.858302 1.374576 1.325003 1.346325 1.362689 1.409605 1.479384 1.536781 1.557874 1.414622 1.382573 1.184604 1.256766 1.538853 1.245761 0.918937 1.430379 1.646607 1.193745 0.990643 1.064000 1.205104 1.173255 1.351685 1.092005 1.323957 1.327089 1.555516 1.202797 1.306805 1.282821 1.167467 1.160793 1.202582 1.274521 1.340927 1.214246 1.545403 1.219249 1.268298 1.311993 1.339437 1.540181 2.392132 2.287885 1.541827 1.120449 0.981515 1.050304 0.939693 1.059640 1.029463 1.061843 1.110226 1.605644 1.131331 1.357987 1.221732 1.208498 1.079676 1.082363 1.276456 0.982326 1.338516 1.046832 1.212422 0.941731 1.067602 1.313957 1.140032 1.428761 1.085035 1.232000 1.193617 1.308701 1.312551 1.343250 1.401272 1.363166 1.466227 1.642111 1.461746 1.483891 1.428828 1.580937 1.405001 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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 O O 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 -0.397820 -0.222906 -0.402566 -0.386632 -0.441220 -0.394109 -0.112457 -0.392764 -0.379354 -0.417951 -0.358741 -0.367513 0.122540 -0.711462 -0.698221 0.209643 0.223102 0.196781 0.194978 0.213403 0.223922 0.199958 0.199802 0.232278 0.194543 0.198375 0.192436 0.192455 0.231832 0.205271 0.188832 0.189032 0.199589 0.198187 0.205928 0.218822 0.238778 0.211533 0.211501 0.217582 0.372613 0.00000 -9.89439 -9.88760 -9.88661 -9.88468 -9.88402 -9.88331 -9.88246 -9.88217 -9.88024 -9.87659 -1.01292 -0.93256 -0.74777 -0.72518 -0.70664 -0.68066 -0.65714 -0.63114 -0.59435 -0.56798 -0.54990 -0.52315 -0.50948 -0.50588 -0.50110 -0.44769 -0.42632 -0.41626 -0.40941 -0.40748 -0.38908 -0.37802 -0.37454 -0.36760 -0.36456 -0.35844 -0.35240 -0.34012 -0.33383 -0.32789 -0.31930 -0.30878 -0.30468 -0.29782 -0.29365 -0.28863 -0.28500 -0.28181 -0.27734 -0.27398 -0.27248 -0.26873 -0.26834 -0.25273 -0.22881 -0.05064 0.03927 0.08404 0.08517 0.08947 0.09241 0.09845 0.10637 0.11757 0.12054 0.12877 0.13445 0.13809 0.14194 0.14494 0.15342 0.15525 0.16036 0.16195 0.16811 0.17089 0.17622 0.18081 0.18387 0.18660 0.18860 0.19381 0.19733 0.20012 0.20266 0.20991 0.21284 0.22321 0.22515 0.22736 0.23478 0.24405 0.24885 0.25693 0.25977 0.26934 0.27410 0.28025 0.28188 0.29427 0.30368 0.30615 0.31048 0.31185 0.32778 0.32954 0.34474 0.34916 0.36238 0.36501 0.37628 0.38077 0.39179 0.40042 0.40163 0.42028 0.42073 0.44459 0.45490 0.45721 0.46209 0.48032 0.49047 0.49292 0.50263 0.51122 0.51804 0.52914 0.53873 0.55575 0.55837 0.58239 0.59775 0.61336 0.63076 0.69569 0.73394 0.73831 0.80270 0.81094 0.83260 0.84518 0.84795 0.87692 0.89803 0.92477 0.93407 0.95712 0.96556 0.97218 0.97988 0.99254 1.00505 1.01106 1.02864 1.04135 1.05365 1.07480 1.08624 1.08841 1.09390 1.10413 1.11634 1.12769 1.13611 1.15129 1.16375 1.16914 1.17857 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13238 0.85935 0.95477 0.89165 1.25340 0.99909 1.18778 0.50572 0.21760 0.41866 1.13254 0.85915 0.97651 0.85204 1.02724 1.29352 1.05495 0.38066 0.44768 0.21250 1.17428 0.81421 0.72156 0.63002 0.85640 0.92241 0.88237 0.04673 0.22107 0.12917 1.17431 0.81421 0.72246 0.62537 0.85908 0.91418 0.87848 0.04313 0.20187 0.14225 1.17432 0.81415 0.72283 0.65586 0.83404 0.93020 0.88247 0.02685 0.23375 0.15982 1.17431 0.81421 0.72325 0.62060 0.85905 0.91496 0.87777 0.05231 0.20963 0.14181 1.17431 0.81403 0.72488 0.60914 0.89182 0.84500 0.89355 0.06126 0.02806 0.06710 1.17431 0.81421 0.72363 0.61825 0.85956 0.91361 0.87779 0.05095 0.20605 0.14305 1.17431 0.81422 0.72382 0.61801 0.85981 0.91378 0.87752 0.04679 0.20125 0.14324 1.17428 0.81428 0.72283 0.63454 0.87956 0.86890 0.91156 0.09636 0.14384 0.15975 1.17432 0.81423 0.72489 0.61172 0.85906 0.91308 0.87690 0.04305 0.19875 0.13751 1.17431 0.81428 0.72448 0.60701 0.85300 0.91583 0.87974 0.04452 0.19729 0.14604 1.17473 0.81382 0.81076 0.27569 0.70061 0.85634 0.84818 0.19363 0.11002 0.07883 1.17424 0.81434 0.72292 0.69845 0.86417 0.92420 0.91705 0.14060 0.23955 0.21731 1.17427 0.81436 0.72498 0.68409 0.87881 0.91519 0.90441 0.15977 0.23268 0.20817 0.51515 0.27372 0.51378 0.26631 0.51371 0.29523 0.51372 0.29397 0.51338 0.27678 0.51284 0.26052 0.51373 0.29273 0.51362 0.29056 0.51107 0.25296 0.51382 0.29465 0.51376 0.29440 0.51363 0.29662 0.51360 0.29616 0.51219 0.25285 0.51398 0.28592 0.51356 0.29894 0.51353 0.29891 0.51413 0.29083 0.51416 0.29094 0.51081 0.28492 0.51094 0.27157 0.51011 0.25320 0.51097 0.27952 0.51096 0.27941 0.51140 0.27351 0.47396 0.15400 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 O O 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 -0.420398 -0.236777 -0.398231 -0.375334 -0.434288 -0.387888 -0.109142 -0.381415 -0.372764 -0.405904 -0.353523 -0.356500 0.137387 -0.712840 -0.696725 0.211124 0.219907 0.191063 0.192306 0.209840 0.226635 0.193541 0.195826 0.235964 0.191531 0.191834 0.189750 0.190246 0.234955 0.200096 0.187508 0.187558 0.195039 0.194899 0.204269 0.217496 0.236691 0.209512 0.209628 0.215089 0.372038 0.00000 1.30233470e-01 1.05348797e-01 5.65424869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3310 0.2678 1.4372 1.4989 -98.2280 -89.0307 -101.6476 -0.0947 -5.2044 0.1382 -1.9259 7.2714 -5.3455 -0.0947 -5.2044 0.1382 -67.3824 -36.9611 4.1845 -38.9581 -6.8606 10.5255 2.5863 5.7273 -3.6877 -0.6352 -11372.1799 -555.6976 -474.9818 120.6072 -84.5043 179.6669 19.1583 -29.3676 9.3641 -1841.5634 -2021.0484 -191.3828 20.4295 20.9311 -15.3818 0 -660.5624317 9.342E-9 1.548E-5 -1.4318841,5.406125,-3.9742409,-0.0703986,-3.8693434,0.102758 C01 [X(C13H26O2)] 0.1302335 0.1053488 0.5654249 @ 0.000019644 0.000021449 -0.000047770 0.000004068 -0.000017542 -0.000063162 -0.000003146 0.000015127 0.000023549 0.000006986 -0.000004931 -0.000017600 -0.000021140 -0.000013241 -0.000008092 -0.000006734 0.000003316 0.000018148 0.000030766 -0.000005252 0.000003522 -0.000000572 -0.000003892 -0.000010058 -0.000013011 0.000005742 -0.000002025 0.000012012 0.000046826 0.000005188 0.000012886 -0.000006040 0.000005611 0.000002737 0.000004407 0.000008532 -0.000035857 -0.000002856 0.000101457 -0.000016545 0.000008522 -0.000011497 0.000006153 -0.000001675 0.000003111 -0.000001622 -0.000013397 0.000002359 0.000002011 0.000002053 -0.000004927 -0.000000355 -0.000005335 -0.000004755 -0.000004856 0.000004010 -0.000003086 0.000005240 -0.000006595 -0.000000170 0.000005670 -0.000000140 -0.000014437 0.000001487 -0.000006815 0.000003536 0.000002594 0.000007971 0.000003714 0.000000670 -0.000004185 -0.000013942 -0.000000352 -0.000005661 0.000000354 -0.000002085 0.000002400 -0.000006446 0.000000258 -0.000007604 0.000013170 0.000005823 0.000010683 0.000008310 -0.000004458 -0.000016139 0.000010528 -0.000005520 -0.000013297 -0.000010748 -0.000000398 -0.000004659 -0.000004523 -0.000004026 0.000009052 -0.000007740 0.000004753 0.000007412 0.000008248 -0.000003078 -0.000005078 0.000010446 0.000008098 -0.000004911 -0.000005132 -0.000003303 -0.000006393 0.000010834 0.000007699 0.000006790 -0.000000184 -0.000000401 -0.000005412 0.000001800 -0.000002251 0.000006739 -0.000001613 -0.000008054 0.000002941 0.000010860 -0.000001792 -0.000004389 -0.000015372 188.13789999999995 AuxInfo=1/0/N:15,14,12,10,11,9,8,6,4,3,5,7,13,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s9;s11;s1s2s7;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000170754 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,12,10,11,9,8,6,4,3,5,7,13,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s9;s11;s1s2s7;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22998.inp" -scrdir="/scratch/" chk=000170754-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 000170754 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000075 0.081184 0.026717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.162295e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 965.8398048254 202 464 202 60 60 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 41 41 41 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 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,10,11,9,8,6,4,3,5,7,13,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s9;s11;s1s2s7;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317869 0.000000 3.923259 3.502246 0.000000 5.025199 4.920211 1.545533 0.000000 3.092485 3.399839 1.545313 2.565150 0.000000 6.158545 5.639434 2.580150 1.545290 3.952616 0.000000 2.418175 2.492260 2.628738 3.991488 1.566558 5.207964 0.000000 7.374975 7.096171 3.963967 2.582175 5.147287 1.545242 6.543786 0.000000 8.587995 8.039317 5.162272 3.965311 6.496586 2.582138 7.789736 1.545476 0.000000 3.740864 2.929989 3.167140 4.608408 2.600258 5.589189 1.547048 7.011003 8.112519 0.000000 9.841642 9.477863 6.510320 5.165562 7.730671 3.965909 9.113901 2.583391 1.545287 9.509571 0.000000 11.085753 10.524562 7.744907 6.512097 9.063055 5.164794 10.372183 3.966670 2.582662 10.664933 1.545913 0.000000 1.408050 1.251508 3.120517 4.495476 2.517616 5.517094 1.522282 6.894747 8.027797 2.533616 9.391567 10.572319 0.000000 4.201434 3.382310 4.663627 6.132263 3.971096 7.097916 2.580511 8.541021 9.611489 1.543479 11.029794 12.154566 3.147101 0.000000 12.349945 11.938431 9.071965 7.742906 10.308007 6.507335 11.684076 5.160737 3.961677 12.038782 2.577348 1.544034 11.919589 13.548929 0.000000 4.616415 3.736503 1.108083 2.176203 2.187529 2.797357 2.898652 4.245496 5.270020 2.851196 6.683228 7.814770 3.554692 4.354339 9.195699 0.000000 3.552532 2.851981 1.108725 2.179288 2.187948 2.813836 2.851406 4.250966 5.283352 3.470490 6.687795 7.825296 2.761215 4.817095 9.199390 1.772715 0.000000 5.617861 5.651916 2.182384 1.110603 2.784182 2.180361 4.276538 2.815503 4.255419 4.779065 5.289692 6.695410 5.089011 6.306125 7.828626 2.540314 3.096113 0.000000 4.791211 5.108474 2.180593 1.110384 2.797242 2.180107 4.254073 2.806230 4.251007 5.177402 5.278110 6.688050 4.574799 6.639721 7.815837 3.092350 2.529638 1.776100 0.000000 3.999688 4.367981 2.179794 2.823733 1.108752 4.252368 2.170457 5.293310 6.692429 2.830103 7.837826 9.212108 3.456621 4.175433 10.395481 2.513453 3.098997 2.586455 3.175027 0.000000 2.768049 3.736508 2.180315 2.763628 1.107716 4.221877 2.186425 5.231163 6.650359 3.535414 7.774386 9.163789 2.726020 4.749970 10.331092 3.098488 2.567885 3.056037 2.535449 1.779198 0.000000 6.625403 5.796861 2.812912 2.179955 4.242548 1.110225 5.348189 2.180332 2.809575 5.414832 4.254716 5.282267 5.778349 6.897026 6.688536 2.573061 3.147751 2.532041 3.095578 4.424675 4.759407 0.000000 5.932365 5.254188 2.802579 2.179845 4.245229 1.110106 5.320891 2.180078 2.812120 5.757773 4.252320 5.282670 5.319838 7.190863 6.685015 3.107858 2.579514 3.095713 2.539516 4.788925 4.440060 1.775230 0.000000 2.479601 3.256137 3.539369 4.728370 2.164216 6.076643 1.108190 7.310394 8.641657 2.181920 9.893671 11.215293 2.124255 2.742274 12.470944 3.876105 3.842015 4.865697 4.853023 2.443794 2.450781 6.274796 6.257483 0.000000 7.790975 7.625182 4.255434 2.809828 5.261219 2.180605 6.724407 1.110383 2.180400 7.129969 2.815074 4.256268 7.297912 8.672719 5.282070 4.448698 4.788307 2.586185 3.124536 5.172291 5.390041 2.538077 3.096010 7.402056 0.000000 7.212929 7.221409 4.250061 2.812479 5.266218 2.180098 6.704792 1.110353 2.179944 7.395017 2.809077 4.253160 6.941852 8.909284 5.274990 4.778510 4.435876 3.144025 2.579084 5.490610 5.113918 3.095863 2.534342 7.390186 1.775817 0.000000 8.931700 8.155023 5.284525 4.253673 6.677913 2.813218 7.886014 2.180108 1.110374 7.995339 2.180139 2.810102 8.212829 9.466335 4.250827 5.156601 5.472246 4.444364 4.786087 6.802785 7.004748 2.583607 3.140157 8.783283 2.533756 3.095531 0.000000 8.426639 7.770911 5.274308 4.251680 6.677106 2.807470 7.863360 2.180135 1.110353 8.225693 2.179791 2.811433 7.891445 9.676278 4.249590 5.436892 5.159650 4.788279 4.446968 7.043991 6.790861 3.126632 2.580180 8.768106 3.095873 2.537828 1.775622 0.000000 4.093955 2.675704 2.923743 4.401299 2.924855 5.110631 2.178875 6.605863 7.552625 1.105390 9.014305 10.065334 2.720885 2.174097 11.494131 2.385834 3.042907 4.722446 5.085135 3.324499 3.907725 4.825730 5.167202 3.088135 6.830631 7.076295 7.365708 7.586275 0.000000 4.556949 3.974037 3.302344 4.530881 2.712808 5.543768 2.162745 6.862863 7.997056 1.108092 9.329608 10.513946 3.467058 2.183524 11.841029 2.838585 3.910073 4.445611 5.202568 2.497508 3.728638 5.274955 5.917144 2.579003 6.812933 7.323085 7.813915 8.256330 1.781285 0.000000 10.159734 9.884296 6.695666 5.285848 7.810385 4.257248 9.248466 2.812976 2.181376 9.602816 1.110411 2.179998 9.695082 11.137512 2.805058 6.819164 7.045235 5.174171 5.455182 7.760138 7.884425 4.453746 4.789902 9.965236 2.587990 3.130613 2.538040 3.096428 9.185891 9.298317 0.000000 9.720067 9.570251 6.688734 5.285940 7.811375 4.254267 9.230462 2.814726 2.181074 9.796303 1.110407 2.179534 9.425353 11.317245 2.801993 7.034203 6.805985 5.474564 5.162466 7.974398 7.697094 4.789407 4.443105 9.953508 3.142869 2.583382 3.096465 2.535360 9.364095 9.674139 1.775797 0.000000 10.957884 10.316791 7.815741 6.686487 9.189373 5.276711 10.423380 4.250752 2.806858 10.746447 2.178235 1.109393 10.465190 12.200965 2.181924 7.923382 7.738142 7.042283 6.811275 9.466589 9.262919 5.452364 5.158712 11.309029 4.786835 4.445003 3.127569 2.578539 10.085545 10.707567 3.093704 2.534354 0.000000 11.352497 10.612398 7.824971 6.689139 9.191476 5.282308 10.442632 4.251772 2.809907 10.574207 2.178373 1.109364 10.712062 12.038405 2.181892 7.736932 7.952763 6.813900 7.037775 9.289660 9.421604 5.164004 5.463542 11.322409 4.444108 4.784970 2.580411 3.134780 9.924447 10.373048 2.532936 3.093464 1.774368 0.000000 4.325429 4.073441 5.212955 6.598498 4.229221 7.720420 2.844252 9.093770 10.267265 2.202634 11.628537 12.829252 3.562726 1.106717 14.175480 5.028273 5.469728 6.662562 7.011392 4.279071 4.874656 7.592692 7.889778 2.553216 9.145592 9.395490 10.173107 10.391799 3.104969 2.556651 11.674188 11.866341 12.924427 12.751959 0.000000 5.269112 4.177708 5.285879 6.724677 4.780539 7.556386 3.537798 9.006490 9.982113 2.196280 11.418471 12.471786 4.134489 1.105097 13.887530 4.766080 5.481079 6.838471 7.358353 4.870346 5.664591 7.200459 7.682750 3.769515 9.099081 9.486008 9.717674 10.073257 2.521490 2.521958 11.497672 11.800243 12.539644 12.259578 1.786676 0.000000 3.855570 2.825638 4.969626 6.497305 4.366548 7.397017 2.863666 8.883360 9.903447 2.195504 11.356259 12.440920 2.854292 1.105065 13.864423 4.768765 4.876320 6.837433 6.916619 4.806011 5.016867 7.265067 7.326059 3.085271 9.140740 9.190022 9.808398 9.846593 2.524944 3.106738 11.563961 11.596937 12.390923 12.364059 1.791481 1.782645 0.000000 12.645152 12.300673 9.245777 7.865019 10.409533 6.727605 11.829949 5.320162 4.285802 12.151461 2.844438 2.198274 12.199497 13.675213 1.106542 9.333242 9.500719 7.793465 7.978632 10.379267 10.456547 6.853257 7.075266 12.569460 5.207303 5.494481 4.476465 4.815347 11.666289 11.855599 2.619338 3.163635 3.108474 2.548540 14.252694 13.989818 14.072926 0.000000 12.290238 12.045193 9.238280 7.863185 10.408105 6.723511 11.813240 5.319767 4.284033 12.302903 2.844717 2.198230 11.982267 13.819737 1.106549 9.489651 9.320968 7.995658 7.778800 10.539397 10.313383 7.074692 6.841364 12.557774 5.505027 5.199718 4.814851 4.471070 11.804756 12.151553 3.168503 2.616341 2.548130 3.108402 14.408538 14.237692 14.096957 1.785635 0.000000 13.228649 12.699288 9.941042 8.672809 11.233667 7.361689 12.566214 6.100449 4.781288 12.860916 3.540796 2.204773 12.757639 14.351004 1.105718 10.009847 10.017120 8.796934 8.786708 11.348459 11.293232 7.465411 7.463582 13.391902 6.270727 6.265338 4.938472 4.938198 12.257253 12.682686 3.821259 3.818983 2.530287 2.529977 15.022978 14.647552 14.641594 1.787322 1.787230 0.000000 0.996106 2.381918 4.517696 5.580785 3.928583 6.559645 3.282846 7.767523 8.883334 4.469853 10.141122 11.317990 1.970745 4.819467 12.591498 5.214586 3.930013 6.296517 5.287544 4.906321 3.574894 7.064247 6.172875 3.438517 8.296554 7.553607 9.265964 8.601187 4.663063 5.376053 10.554234 9.976803 11.094754 11.619525 5.027884 5.845001 4.277746 12.965590 12.494811 13.432821 0.000000 C13H26O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,10,11,9,8,6,4,3,5,7,13,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s9;s11;s1s2s7;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5005752 0.1217908 0.1192303 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= 10153 NPrTT= 49848 LenC2= 8190 LenP2D= 25772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.31D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -660.095593412203 -660.260898577747 -0.165305165544 -660.405458113612 -0.144559535866 -659.055216222551 1.350241891061 -660.404446864195 -1.349230641644 -660.560599335602 -0.156152471407 -660.561391665655 -0.000792330053 -660.562155000870 -0.000763335215 -660.562179725758 -0.000024724888 -660.562420745302 -0.000241019544 -660.562419129279 0.000001616022 -660.562421127074 -0.000001997794 -660.562421148607 -0.000000021533 -660.562421168292 -0.000000019684 -660.562421170616 -0.000000002324 -660.562421170655 -0.000000000039 -660.562421170667 -0.000000000012 -660.562421171 17 6.570188222912e+02 -3.468853008942e+03 1.185431960655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 939524096 MDV= 729183529 LenX= 729183529 LenY= 729142284 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= 20503 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391313. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 1.42D+02 2.89D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 4.20D+01 1.66D+00. 123 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 1.40D-01 4.28D-02. 122 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 5.92D-05 6.77D-04. 47 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 2.62D-09 8.80D-06. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.53D-13 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 541 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.693 0.840 133.019 -1.193 -1.163 130.945 210.997 -4.996 224.045 1.391 -4.812 242.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2047.900S Wed Sep 6 01:33:01 2017 -18.80770 -18.76488 -10.03259 -9.91945 -9.90049 -9.89439 -9.88760 -9.88660 -9.88467 -9.88401 -9.88331 -9.88246 -9.88216 -9.88024 -9.87659 -1.01292 -0.93256 -0.74777 -0.72518 -0.70664 -0.68066 -0.65714 -0.63114 -0.59435 -0.56798 -0.54990 -0.52315 -0.50947 -0.50588 -0.50110 -0.44769 -0.42631 -0.41626 -0.40941 -0.40748 -0.38908 -0.37802 -0.37454 -0.36760 -0.36456 -0.35844 -0.35240 -0.34012 -0.33382 -0.32789 -0.31930 -0.30878 -0.30468 -0.29782 -0.29365 -0.28863 -0.28500 -0.28181 -0.27734 -0.27399 -0.27248 -0.26873 -0.26834 -0.25273 -0.22881 -0.05064 0.03926 0.08404 0.08518 0.08947 0.09241 0.09845 0.10637 0.11757 0.12054 0.12876 0.13444 0.13809 0.14194 0.14494 0.15341 0.15525 0.16036 0.16195 0.16811 0.17088 0.17622 0.18082 0.18387 0.18660 0.18860 0.19381 0.19733 0.20012 0.20267 0.20991 0.21284 0.22320 0.22514 0.22736 0.23478 0.24406 0.24885 0.25692 0.25977 0.26934 0.27410 0.28026 0.28188 0.29427 0.30368 0.30616 0.31050 0.31186 0.32778 0.32955 0.34475 0.34916 0.36239 0.36501 0.37628 0.38077 0.39179 0.40042 0.40163 0.42028 0.42074 0.44459 0.45491 0.45720 0.46208 0.48033 0.49047 0.49292 0.50263 0.51122 0.51804 0.52914 0.53873 0.55575 0.55838 0.58241 0.59775 0.61337 0.63077 0.69569 0.73395 0.73833 0.80270 0.81094 0.83261 0.84518 0.84796 0.87692 0.89804 0.92477 0.93408 0.95713 0.96558 0.97219 0.97988 0.99254 1.00505 1.01107 1.02864 1.04135 1.05366 1.07480 1.08624 1.08841 1.09390 1.10413 1.11634 1.12770 1.13611 1.15129 1.16375 1.16915 1.17858 1.18083 1.19187 1.22533 1.24266 1.28264 1.29457 1.30171 1.36464 1.39491 1.46290 1.55247 1.62180 1.74063 22.40690 22.49895 22.54289 22.56304 22.59341 22.61985 22.64022 22.65892 22.66651 22.67541 22.68754 22.69560 22.69624 41.46091 41.55306 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 O O 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 -0.420385 -0.236774 -0.398304 -0.375327 -0.434309 -0.387882 -0.109151 -0.381421 -0.372771 -0.405826 -0.353507 -0.356455 0.137396 -0.712823 -0.696761 0.211156 0.219925 0.191058 0.192314 0.209841 0.226649 0.193545 0.195818 0.235955 0.191526 0.191843 0.189757 0.190243 0.234910 0.200076 0.187501 0.187563 0.195022 0.194890 0.204260 0.217481 0.236689 0.209515 0.209634 0.215089 0.372039 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 O O C C C C C C C C C C C C C -0.048346 -0.236774 0.032777 0.008046 0.002181 0.001481 0.126804 0.001949 0.007229 0.029161 0.021556 0.033457 0.137396 -0.054393 -0.062523 0.00000 1.30304969e-01 -4.26325065e-02 -5.73640079e-01 1.79693474e+02 8.39942187e-01 1.33018811e+02 -1.19309391e+00 -1.16304410e+00 1.30944678e+02 -4.5337 -0.0012 -0.0010 -0.0004 5.6442 11.7634 22.4928 33.5389 37.6472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3665 33.4023 37.3437 42.0243 54.1059 79.7822 84.6523 96.1898 100.1277 122.5449 142.0095 148.3145 154.3736 193.7389 203.1511 227.7956 238.7068 259.1411 287.6652 326.9755 357.9351 441.9151 453.2049 468.8577 516.8164 571.9690 631.1294 716.8697 720.5403 724.2836 733.5385 748.2149 765.5134 808.1644 828.2781 868.1850 887.5830 903.5208 951.8700 957.3180 988.3834 1011.3270 1018.2205 1032.3344 1037.7671 1045.5956 1059.0435 1069.8437 1079.2277 1080.1208 1093.0944 1120.8896 1126.4113 1165.4934 1187.0172 1202.5365 1219.6085 1230.4941 1240.6090 1254.8267 1260.7588 1269.0567 1278.5658 1281.0598 1289.7135 1291.6327 1294.9007 1301.8928 1319.1513 1337.0673 1348.1182 1354.5035 1356.6024 1360.7554 1375.1390 1389.2855 1390.5132 1459.8103 1460.6802 1461.6843 1464.0920 1464.8337 1468.4555 1474.5491 1476.0564 1477.0131 1481.2977 1486.4692 1487.3575 1489.2023 1657.5071 2948.3353 2949.2670 2950.4127 2954.3323 2960.9996 2967.4998 2969.9913 2971.4389 2976.7050 2977.8124 2982.2709 2987.0603 2988.5480 2995.1806 3001.9728 3007.6291 3018.3523 3027.8524 3038.6775 3047.8433 3050.4195 3067.9932 3069.7329 3074.5351 3082.1804 3506.7677 4.0967 5.0161 3.5183 1.9565 3.8546 1.7166 2.5719 2.9529 2.8478 1.8063 2.4171 2.7624 2.0924 1.6367 3.4141 1.1405 2.0660 2.5404 2.4668 3.3865 3.0907 3.2706 3.5303 2.9592 2.8251 2.9860 1.4162 2.8777 1.0861 1.1037 1.1809 1.6886 1.2528 1.2710 1.6573 1.5002 1.8951 1.6090 1.7207 1.5655 4.5187 1.2151 3.5531 2.3701 2.6036 2.7520 1.6020 2.3909 2.3068 2.0923 2.0514 2.6960 2.0429 2.0109 1.7095 1.3174 1.4256 1.3484 1.4874 1.3190 1.3111 1.2893 1.1108 1.1085 1.1501 1.1711 1.1354 1.1369 1.3272 1.4222 1.4789 1.6874 1.6216 1.5520 1.6075 1.2176 1.2293 1.0752 1.0734 1.0733 1.0785 1.0633 1.0804 1.0746 1.0542 1.0466 1.0839 1.0854 1.0548 1.0941 8.1854 1.0587 1.0588 1.0591 1.0594 1.0590 1.0589 1.0601 1.0365 1.0376 1.0585 1.0963 1.0967 1.0639 1.1003 1.0830 1.1021 1.1026 1.1042 1.1046 1.0985 1.1038 1.1006 1.0992 1.0992 1.1005 1.0639 0.0012 0.0033 0.0029 0.0020 0.0066 0.0064 0.0109 0.0161 0.0168 0.0160 0.0287 0.0358 0.0294 0.0362 0.0830 0.0349 0.0694 0.1005 0.1203 0.2133 0.2333 0.3763 0.4272 0.3833 0.4446 0.5756 0.3324 0.8713 0.3322 0.3411 0.3744 0.5570 0.4326 0.4891 0.6699 0.6662 0.8796 0.7739 0.9186 0.8453 2.6009 0.7323 2.1704 1.4882 1.6521 1.7727 1.0586 1.6123 1.5830 1.4382 1.4441 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