Gaussian 09 GINC-KIMIK2025 CBGUSER 000061014 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s1;s2s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19695.inp" -scrdir="/scratch/" chk=000061014.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 000061014 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 16 16 16 16 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 15.9949146 15.9949146 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 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 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 16 18 17 19 16 17 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 19 42 43 44 45 1.3641 1.4384 1.3654 1.4396 1.2242 1.2246 1.5301 1.5331 1.0956 1.0974 1.5297 1.0965 1.0955 1.5323 1.0972 1.0969 1.5305 1.095 1.0964 1.5322 1.0941 1.0978 1.5319 1.0974 1.0963 1.5334 1.0971 1.0943 1.5255 1.0968 1.0974 1.5305 1.0966 1.0967 1.5084 1.0948 1.0969 1.5129 1.0946 1.0959 1.5207 1.0955 1.0956 1.0954 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 16 17 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 13 13 13 17 17 40 1 1 3 2 2 4 1 1 1 19 19 42 2 2 2 18 18 44 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 3 14 14 4 15 15 19 42 43 42 43 43 18 44 45 44 45 45 115.6487 115.2839 113.3488 109.88 109.0272 110.0463 108.1387 106.1245 111.4873 109.5956 110.1141 109.84 108.3337 107.374 115.4044 108.628 108.6554 108.2893 109.1342 106.3557 110.8443 108.6512 109.9302 110.3951 109.6246 107.324 113.4647 109.8048 108.0929 110.9906 108.4263 105.7154 113.5152 108.7962 109.9791 108.1687 109.8498 106.2527 112.2458 108.2482 111.31 108.6541 109.4853 106.7012 114.8408 109.1009 108.1266 108.8194 109.035 106.6055 113.0209 109.5456 108.6231 109.2814 109.6142 106.5487 112.0836 112.1346 109.7323 110.0296 107.0631 105.4621 112.0731 110.7064 109.8374 109.9418 106.7668 107.3296 126.1723 110.1293 123.6913 125.7563 110.1131 124.0971 108.4734 108.5394 109.0362 109.6025 110.8502 110.2841 108.8642 108.2745 109.2177 109.5884 110.6419 110.2055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 18 18 16 16 16 19 19 17 17 17 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 38 38 39 39 13 13 40 40 41 41 1 1 1 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 17 17 19 19 19 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 3 14 19 42 43 4 15 18 44 45 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 1 3 1 3 1 3 2 4 2 4 2 4 2 44 45 2 44 45 2 44 45 2.515 -178.4266 177.8974 58.8772 -61.2894 2.9631 -174.9946 -178.2541 62.6719 -57.3485 179.289 57.4651 -60.4348 -57.1306 -178.9544 63.1457 58.7881 -63.0358 179.0643 57.992 -63.7911 -179.0969 -65.4974 172.7195 57.4137 178.9949 57.2118 -58.094 179.7297 58.2577 -58.9159 -58.588 179.94 62.7663 58.4118 -63.0602 179.7662 63.9645 -60.8818 -175.7491 -174.0706 61.0831 -53.7842 -58.692 176.4616 61.5944 -178.458 61.0572 -54.9389 -58.0169 -178.5017 65.5022 60.008 -60.4769 -176.4729 -173.7036 66.38 -50.5836 -49.4982 -169.4147 73.6217 66.1991 -53.7174 -170.681 63.8329 -58.6126 -174.1811 -175.3285 62.226 -53.3425 -59.7567 177.7977 62.2292 79.5659 -42.5455 -158.5589 -160.7541 77.1345 -38.8789 -44.5742 -166.6856 77.301 64.0874 -60.2498 -177.1005 -173.3153 62.3475 -54.5033 -57.4049 178.2579 61.4072 74.5065 -48.637 -166.9893 -163.2342 73.6223 -44.73 -46.8101 -169.9536 71.694 -99.3457 79.7407 26.154 -154.7596 140.2788 -40.6348 -140.0245 41.9769 -16.4508 165.5507 99.669 -78.3295 76.7984 -164.952 -43.2292 -164.8531 -46.6036 75.1192 -42.8861 75.3635 -162.9137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12439 LenP2D= 39033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.40D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00143 0.00351 0.00363 0.00366 0.00385 0.00421 0.00429 0.00738 0.00779 0.01068 0.01081 0.01978 0.02156 0.02571 0.02786 0.03337 0.03405 0.03456 0.03462 0.03515 0.03694 0.03879 0.03956 0.04304 0.04525 0.04711 0.04729 0.04769 0.04774 0.04786 0.04806 0.04828 0.04847 0.05058 0.05179 0.05395 0.05597 0.05739 0.05910 0.06363 0.07626 0.08342 0.08366 0.08417 0.08475 0.08488 0.08595 0.08615 0.08652 0.08742 0.08912 0.09024 0.09457 0.10202 0.10907 0.11249 0.11351 0.12235 0.12311 0.12350 0.12414 0.12479 0.12685 0.12895 0.13093 0.13184 0.13616 0.13998 0.15377 0.18679 0.20793 0.21811 0.21930 0.21966 0.22165 0.22195 0.22226 0.22373 0.23312 0.23850 0.24947 0.24998 0.26115 0.28226 0.28951 0.29130 0.29229 0.29231 0.29296 0.29368 0.29562 0.29643 0.29711 0.30308 0.31208 0.31305 0.33941 0.33964 0.33979 0.33984 0.33994 0.34006 0.34025 0.34038 0.34050 0.34062 0.34077 0.34085 0.34095 0.34132 0.34153 0.34162 0.34173 0.34194 0.34214 0.34232 0.34251 0.34275 0.34282 0.34452 0.34652 0.35437 0.39183 0.39648 0.48661 0.51960 0.92112 0.93444 RFO step: Lambda=-1.68529881D-07. 1 2 3 0.00229568 0.00000277 0.00000000 0.00000202 0.00000147 0.00000147 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.65395 2.81387 2.65180 2.81682 2.36760 2.36711 2.92179 2.93057 2.09558 2.09673 2.91942 2.09853 2.09512 2.92982 2.09704 2.09736 2.92105 2.09367 2.09874 2.92543 2.09435 2.09665 2.92466 2.09570 2.09690 2.92723 2.09468 2.09401 2.94320 2.09378 2.09140 2.92807 2.09337 2.09010 2.86567 2.08159 2.08927 2.87265 2.08456 2.09584 2.86427 2.08981 2.08545 2.08984 2.08513 2.02028 2.01498 1.99276 1.90223 1.89934 1.91845 1.89714 1.84831 1.97153 1.90832 1.91798 1.91593 1.88897 1.85760 2.00565 1.89570 1.90253 1.89937 1.89912 1.85571 1.96674 1.89053 1.91417 1.91443 1.91185 1.86317 1.99182 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0.00067 0.00068 0.00059 0.00066 -0.00166 -0.00188 -0.00174 -0.00164 -0.00186 -0.00171 -0.00171 -0.00193 -0.00178 0.00054 0.00063 0.00066 0.00059 0.00069 0.00071 0.00055 0.00065 0.00067 0.00099 0.00079 0.00089 0.00116 0.00095 0.00106 0.00108 0.00088 0.00098 0.00064 0.00069 0.00056 0.00054 0.00059 0.00046 0.00050 0.00055 0.00042 0.00176 0.00184 0.00171 0.00178 0.00186 0.00174 0.00177 0.00186 0.00173 0.00017 -0.00015 0.00023 0.00022 -0.00010 0.00028 0.00013 -0.00020 0.00018 0.00040 0.00061 0.00084 0.00031 0.00052 0.00075 0.00043 0.00064 0.00087 -0.00056 -0.00057 -0.00039 -0.00040 -0.00031 -0.00032 -0.00277 -0.00240 -0.00310 -0.00273 -0.00321 -0.00284 -0.00095 -0.00107 -0.00095 -0.00117 -0.00130 -0.00117 -0.00100 -0.00113 -0.00100 0.00004 0.00004 0.00004 0.00008 -0.00008 -0.00009 0.00006 -0.00005 0.00002 0.00003 0.00006 0.00000 0.00002 0.00004 0.00003 0.00002 0.00003 0.00000 0.00003 0.00007 0.00002 0.00002 0.00008 0.00001 0.00003 0.00011 0.00001 0.00001 -0.00007 0.00001 0.00003 -0.00005 0.00004 0.00001 0.00008 0.00003 0.00004 0.00015 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00013 0.00006 -0.00005 -0.00003 0.00008 -0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00004 -0.00009 0.00006 0.00003 -0.00010 0.00002 -0.00002 0.00006 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00006 -0.00001 0.00007 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00007 0.00005 -0.00003 -0.00007 -0.00002 0.00006 0.00001 -0.00009 0.00000 0.00002 -0.00002 -0.00007 0.00007 -0.00001 0.00004 0.00000 -0.00003 0.00010 0.00000 0.00013 -0.00008 -0.00007 -0.00009 0.00000 -0.00010 0.00011 0.00007 -0.00019 0.00013 -0.00015 0.00006 0.00001 -0.00008 -0.00001 0.00017 -0.00009 -0.00001 0.00005 -0.00012 -0.00001 0.00018 0.00013 0.00024 0.00056 0.00070 0.00046 0.00029 -0.00003 0.00144 0.00164 0.00140 0.00009 0.00023 0.00020 0.00001 0.00015 0.00012 0.00008 0.00023 0.00019 -0.00028 -0.00031 -0.00032 -0.00019 -0.00022 -0.00023 -0.00022 -0.00025 -0.00027 0.00000 0.00001 -0.00004 -0.00012 -0.00011 -0.00016 -0.00009 -0.00008 -0.00013 0.00016 0.00014 0.00018 0.00017 0.00015 0.00019 0.00023 0.00022 0.00026 -0.00055 -0.00051 -0.00047 -0.00053 -0.00048 -0.00044 -0.00051 -0.00046 -0.00042 0.00069 0.00071 0.00074 0.00068 0.00070 0.00072 0.00070 0.00072 0.00074 0.00007 0.00006 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00024 0.00018 0.00025 0.00023 0.00018 0.00025 0.00017 0.00011 0.00018 0.00003 -0.00003 -0.00002 0.00009 0.00004 0.00005 0.00002 -0.00004 -0.00003 -0.00026 -0.00023 -0.00020 -0.00021 -0.00017 -0.00014 -0.00022 -0.00018 -0.00015 -0.00025 -0.00013 -0.00018 -0.00007 -0.00020 -0.00008 -0.00203 -0.00235 -0.00202 -0.00235 -0.00221 -0.00253 0.00000 -0.00013 0.00000 -0.00006 -0.00020 -0.00007 0.00010 -0.00004 0.00010 0.00017 0.00027 0.00015 0.00025 -0.00026 -0.00030 -0.00002 -0.00009 -0.00003 0.00001 0.00004 -0.00004 0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00009 0.00000 -0.00001 0.00008 -0.00001 -0.00004 0.00019 -0.00002 0.00000 -0.00005 -0.00003 -0.00004 -0.00014 0.00000 0.00002 0.00007 0.00005 -0.00003 -0.00014 0.00000 -0.00003 -0.00001 -0.00002 -0.00012 0.00001 0.00007 0.00001 0.00002 0.00001 -0.00010 0.00000 -0.00009 -0.00004 0.00012 -0.00001 0.00001 0.00002 0.00003 0.00005 -0.00007 -0.00007 0.00006 0.00001 0.00011 0.00000 -0.00006 0.00001 -0.00008 0.00002 0.00012 -0.00003 -0.00012 0.00013 -0.00004 -0.00009 -0.00002 -0.00009 0.00010 -0.00004 0.00011 -0.00006 -0.00011 -0.00006 0.00013 0.00024 -0.00006 -0.00014 0.00015 0.00011 0.00010 -0.00018 -0.00024 0.00004 -0.00033 0.00009 0.00003 0.00010 0.00013 -0.00001 0.00004 0.00002 -0.00035 0.00026 0.00016 -0.00015 0.00004 -0.00023 0.00039 -0.00008 0.00018 -0.00030 0.00011 -0.00018 0.00007 0.00014 -0.00038 0.00024 -0.00005 -0.00012 -0.00010 -0.00020 0.00019 0.00027 0.00001 -0.00012 -0.00008 -0.00022 0.00015 0.00024 0.00019 0.00029 0.00223 0.00256 0.00237 -0.00027 -0.00024 0.00358 0.00390 0.00372 -0.00087 -0.00077 -0.00084 -0.00080 -0.00070 -0.00077 -0.00079 -0.00069 -0.00076 -0.00137 -0.00134 -0.00133 -0.00144 -0.00140 -0.00140 -0.00138 -0.00135 -0.00134 0.00069 0.00061 0.00062 0.00057 0.00049 0.00051 0.00059 0.00051 0.00053 -0.00150 -0.00174 -0.00155 -0.00147 -0.00171 -0.00153 -0.00147 -0.00171 -0.00152 -0.00002 0.00013 0.00019 0.00006 0.00020 0.00027 0.00004 0.00018 0.00025 0.00169 0.00150 0.00163 0.00184 0.00165 0.00178 0.00178 0.00160 0.00172 0.00071 0.00075 0.00058 0.00054 0.00058 0.00041 0.00051 0.00055 0.00038 0.00200 0.00202 0.00196 0.00202 0.00204 0.00198 0.00194 0.00197 0.00191 0.00020 -0.00018 0.00021 0.00032 -0.00006 0.00033 0.00015 -0.00023 0.00016 0.00014 0.00038 0.00064 0.00010 0.00035 0.00061 0.00022 0.00046 0.00072 -0.00081 -0.00071 -0.00057 -0.00046 -0.00051 -0.00041 -0.00479 -0.00475 -0.00512 -0.00508 -0.00541 -0.00537 -0.00095 -0.00121 -0.00094 -0.00124 -0.00150 -0.00124 -0.00091 -0.00117 -0.00090 2.65412 2.81413 2.65195 2.81708 2.36734 2.36681 2.92177 2.93048 2.09555 2.09674 2.91946 2.09849 2.09513 2.92978 2.09705 2.09734 2.92103 2.09364 2.09872 2.92543 2.09438 2.09666 2.92457 2.09570 2.09689 2.92731 2.09466 2.09397 2.94339 2.09376 2.09139 2.92802 2.09334 2.09006 2.86552 2.08159 2.08929 2.87272 2.08461 2.09581 2.86412 2.08981 2.08542 2.08983 2.08511 2.02016 2.01499 1.99282 1.90224 1.89935 1.91846 1.89704 1.84830 1.97143 1.90829 1.91810 1.91592 1.88897 1.85762 2.00568 1.89574 1.90246 1.89930 1.89918 1.85572 1.96685 1.89052 1.91410 1.91444 1.91178 1.86318 1.99194 1.90702 1.90106 1.91897 1.89181 1.84735 1.99814 1.90315 1.90182 1.89219 1.91077 1.85218 1.98064 1.89705 1.92497 1.90626 1.90044 1.84987 1.99376 1.91263 1.91380 1.87966 1.89077 1.86893 1.97635 1.90969 1.91960 1.89924 1.88522 1.87062 1.94538 1.93576 1.89822 1.91453 1.87544 1.89270 1.95878 1.95889 1.91279 1.90768 1.85881 1.86171 2.13633 1.94563 2.20113 2.13622 1.94296 2.20351 1.88053 1.88916 1.91425 1.93113 1.95507 1.89267 1.88348 1.88825 1.91298 1.93188 1.95339 1.89284 0.02046 -3.13483 -3.02136 1.17289 -0.88903 0.06355 -3.04599 -3.04999 1.14222 -0.91865 -3.11456 1.02976 -1.00319 -0.96201 -3.10087 1.14936 1.04601 -1.09285 -3.12581 1.09840 -1.03322 -3.04820 -1.04536 3.10621 1.09123 -3.06090 1.09067 -0.92431 3.12241 1.00110 -1.02618 -1.02618 3.13569 1.10842 0.99458 -1.12673 3.12918 1.15383 -1.00242 -3.01281 -2.99966 1.12727 -0.88312 -0.98453 -3.14078 1.13202 -3.13429 1.02610 -0.98835 -1.02660 3.13379 1.11934 1.01299 -1.10980 -3.12425 -3.01431 1.14430 -0.87671 -0.86452 -2.98910 1.27307 1.14722 -0.97736 -2.99837 1.07726 -1.03335 -3.08003 -3.07713 1.09544 -0.95124 -1.06384 3.10873 1.06205 1.31609 -0.80574 -2.85613 -2.84766 1.31370 -0.73669 -0.83502 -2.95685 1.27595 1.09041 -1.04828 -3.12825 -3.06398 1.08052 -0.99945 -1.04808 3.09641 1.01644 1.30985 -0.84674 -2.91188 -2.84565 1.28094 -0.78419 -0.82043 -2.97702 1.24103 -1.92039 1.20689 0.23045 -2.92546 2.28465 -0.87126 -2.51279 0.66236 -0.32781 2.84735 1.67723 -1.43080 1.41540 -2.80457 -0.69084 -2.80567 -0.74245 1.37128 -0.69151 1.37170 -2.79775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000021 0.009640 0.002296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.508957e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 16 18 17 19 16 17 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 19 42 43 44 45 1.4044 1.489 1.4033 1.4906 1.2529 1.2526 1.5461 1.5508 1.1089 1.1095 1.5449 1.1105 1.1087 1.5504 1.1097 1.1099 1.5458 1.1079 1.1106 1.5481 1.1083 1.1095 1.5477 1.109 1.1096 1.549 1.1085 1.1081 1.5575 1.108 1.1067 1.5495 1.1078 1.106 1.5164 1.1015 1.1056 1.5201 1.1031 1.1091 1.5157 1.1059 1.1036 1.1059 1.1034 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 16 17 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 13 13 13 17 17 40 1 1 3 2 2 4 1 1 1 19 19 42 2 2 2 18 18 44 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 3 14 14 4 15 15 19 42 43 42 43 43 18 44 45 44 45 45 115.7536 115.4496 114.1766 108.99 108.824 109.9191 108.6984 105.9002 112.9601 109.339 109.8921 109.7749 108.23 106.4325 114.9152 108.6154 109.0071 108.8256 108.8116 106.3242 112.6857 108.3193 109.6736 109.6887 109.5411 106.7515 114.123 109.2658 108.9292 109.9415 108.395 105.8503 114.4862 109.0481 108.9606 108.4171 109.4725 106.1251 113.4885 108.6962 110.285 109.207 108.8908 105.9979 114.225 109.5792 109.6467 107.707 108.347 107.0794 113.2553 109.4123 109.9829 108.8128 108.0078 107.1791 111.4599 110.9094 108.7797 109.6792 107.4452 108.4527 112.2276 112.2492 109.5725 109.3064 106.4914 106.685 122.3963 111.487 126.1113 122.3881 111.3452 126.238 107.7493 108.248 109.6845 110.6571 112.0065 108.4267 107.9148 108.1957 109.6103 110.7009 111.9119 108.4377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 18 18 16 16 16 19 19 17 17 17 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 38 38 39 39 13 13 40 40 41 41 1 1 1 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 16 16 18 18 18 17 17 19 19 19 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 3 14 19 42 43 4 15 18 44 45 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 1 3 1 3 1 3 2 4 2 4 2 4 2 44 45 2 44 45 2 44 1.1614 -179.6289 -173.2389 67.0546 -51.0732 3.6567 -174.5089 -174.9564 65.2209 -52.8479 -178.4012 59.045 -57.4305 -55.073 -177.6268 65.8977 59.9775 -62.5763 -179.0519 63.012 -59.1225 -174.5724 -59.8123 178.0532 62.6033 -175.2975 62.568 -52.8818 178.8614 57.3239 -58.8314 -58.8285 179.634 63.4787 56.9513 -64.5862 179.2585 66.1957 -57.3349 -172.5323 -171.7834 64.686 -50.5114 -56.3251 -179.8557 64.9469 -179.5806 58.7842 -56.6391 -58.8235 179.5412 64.118 58.0377 -63.5976 -179.0208 -172.8037 65.4775 -50.3252 -49.6388 -171.3576 72.8397 65.6289 -56.0899 -171.8926 61.6823 -59.2497 -176.5058 -176.3375 62.7306 -54.5255 -60.9824 178.0856 60.8295 75.2923 -46.2811 -163.7565 -163.2743 75.1523 -42.3231 -47.9543 -169.5277 72.997 62.464 -60.0518 -179.2477 -175.5711 61.9131 -57.2829 -60.0594 177.4248 58.2288 75.0413 -48.5366 -166.8751 -163.0495 73.3726 -44.9659 -47.0193 -170.5972 71.0643 -109.9839 69.19 13.236 -167.5901 130.9301 -49.8959 -143.6978 38.2228 -18.4886 163.432 96.408 -81.6714 81.1506 -160.621 -39.528 -160.682 -42.4536 78.6394 -39.5689 78.6595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s1;s2s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971772 0.000000 2.308834 4.844700 0.000000 4.782680 2.306092 6.849994 0.000000 5.302676 5.022857 7.081885 5.734937 0.000000 4.420302 4.455443 5.918433 5.760154 1.530107 0.000000 6.425270 5.478037 8.255739 5.868329 1.533073 2.559478 0.000000 3.627062 4.677065 4.896011 6.190160 2.528985 1.529664 3.910608 0.000000 6.273829 4.658579 8.167708 4.890568 2.591127 3.106536 1.532325 4.529540 0.000000 3.310489 4.772621 3.906354 6.697735 3.884271 2.519598 5.079004 1.530492 5.450601 0.000000 5.912758 3.976063 8.027256 3.610373 3.166234 3.794355 2.562267 4.934009 1.532158 5.913667 0.000000 3.276622 5.557240 3.185313 7.497041 5.089569 3.904665 6.427185 2.561300 6.866938 1.531948 7.175155 0.000000 6.153176 3.603320 8.190747 2.932564 4.525939 4.811697 3.920444 5.905419 2.545164 6.614559 1.533437 7.863341 0.000000 2.356366 5.128358 2.413058 6.910360 5.503854 4.533784 6.901918 3.149607 7.228902 2.576323 7.213694 1.525476 7.820640 0.000000 5.141565 2.360936 7.010836 2.421979 4.821805 4.635890 4.571413 5.530709 3.259863 5.920055 2.555283 7.092353 1.530501 7.002887 0.000000 1.364103 4.216333 1.224207 6.136567 5.980811 4.923960 7.215218 3.844970 7.222319 3.110416 7.054650 2.516493 7.369765 1.508449 6.330805 0.000000 4.188193 1.365389 6.184299 1.224609 5.077711 4.870612 5.222027 5.382879 4.190882 5.759048 3.191166 6.676408 2.524237 6.275356 1.512947 5.490387 0.000000 1.438433 2.408473 2.727233 4.208721 6.176397 5.317520 7.076933 4.819331 6.619759 4.438317 6.093053 4.541670 5.972537 3.693008 4.754509 2.372451 3.670026 0.000000 2.401624 1.439643 4.219982 2.714023 5.845794 5.289860 6.537176 5.122138 5.895708 5.134080 5.090834 5.537778 4.816285 4.740854 3.694598 3.666211 2.369800 1.520687 0.000000 4.888990 4.595630 6.872068 5.051331 1.095628 2.163741 2.168462 2.749905 2.894464 4.171528 2.899172 5.201545 4.268952 5.304617 4.589048 5.712705 4.572270 5.731064 5.258977 0.000000 5.927063 6.019189 7.565176 6.731171 1.097379 2.154136 2.145240 2.750523 3.507323 4.169249 4.142199 5.216563 5.564970 5.723774 5.917779 6.444905 6.126982 6.950449 6.732405 1.752847 0.000000 5.227937 5.256207 6.443665 6.651750 2.160780 1.096517 2.785966 2.163506 3.407073 2.748965 4.433176 4.193220 5.395082 5.118853 5.233422 5.561398 5.682303 6.099790 6.176688 3.067879 2.501862 0.000000 3.981989 3.508819 5.582759 4.929882 2.166631 1.095518 2.816549 2.143424 2.777249 2.723943 3.302991 4.150578 4.039958 4.621021 3.647699 4.663249 3.936429 4.631340 4.498342 2.521506 3.065460 1.766329 0.000000 7.056129 6.223024 8.694881 6.806589 2.151442 2.822102 1.097184 4.217864 2.146400 5.236827 3.486684 6.635466 4.688809 7.327139 5.263851 7.711307 6.059602 7.746940 7.338165 3.060529 2.438357 2.604330 3.207989 0.000000 7.145310 6.163188 9.080235 6.202443 2.151559 3.489246 1.096862 4.678223 2.157074 5.978135 2.791993 7.236761 4.243080 7.611526 5.161529 7.986758 5.745939 7.805706 7.147986 2.468302 2.444399 3.776321 3.807995 1.756333 0.000000 2.990091 4.188563 4.597766 5.534217 2.739425 2.147157 4.177446 1.095015 4.678969 2.170150 4.734724 2.804741 5.676205 2.815531 5.294879 3.425332 4.878425 4.224527 4.422578 2.504526 3.066399 3.058113 2.475563 4.726278 4.811078 0.000000 4.490393 5.734748 5.571642 7.123053 2.764923 2.164557 4.195622 1.096387 5.114867 2.161391 5.613993 2.808789 6.737737 3.519871 6.510920 4.532848 6.383192 5.777453 6.113958 3.076510 2.531433 2.516217 3.056301 4.379467 4.825806 1.765252 0.000000 5.814394 4.206084 7.533188 4.883267 2.854360 2.786898 2.163613 4.223745 1.094125 4.869252 2.178444 6.341259 2.729060 6.799605 2.928111 6.686799 3.962806 6.098669 5.527356 3.287264 3.827244 2.957037 2.209254 2.481616 3.063029 4.496287 4.939729 0.000000 7.324462 5.515080 9.183752 5.544191 3.506339 4.070679 2.144274 5.545397 1.097764 6.422741 2.148456 7.876028 2.820642 8.300308 3.767169 8.273949 4.906411 7.591765 6.809628 3.877807 4.281634 4.179629 3.773192 2.409805 2.473703 5.756715 6.071108 1.747241 0.000000 4.343861 5.557870 4.675446 7.503744 4.171176 2.753647 5.203142 2.151545 5.646163 1.097442 6.361403 2.144694 7.077637 3.493746 6.432035 4.051755 6.489224 5.373830 6.068279 4.702430 4.345462 2.527192 3.077786 5.128223 6.152036 3.065624 2.482212 4.994378 6.512415 0.000000 2.794040 3.930967 3.474955 6.017325 4.155257 2.722574 5.174299 2.165847 5.228532 1.096309 5.588495 2.165483 6.054111 2.831791 5.168382 2.789238 5.005517 3.663291 4.367802 4.364900 4.686403 3.031554 2.467704 5.403618 6.135481 2.543013 3.069198 4.515882 6.189344 1.754914 0.000000 6.767221 4.903499 8.947329 4.135736 3.604684 4.551804 2.840279 5.659667 2.145659 6.783104 1.097102 8.001787 2.152037 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4.766815 6.195426 6.158602 6.314545 7.625300 3.721288 4.435299 7.462911 6.119170 4.347139 3.799728 8.944210 8.515349 2.414810 2.570187 7.726373 8.928965 1.774649 0.000000 2.114581 3.382689 2.801248 4.865533 7.273476 6.506497 8.236745 5.818808 7.781228 5.445563 7.235992 5.261373 7.028809 4.139223 5.787461 2.765480 4.575244 1.105880 2.168631 6.694044 7.995869 7.349961 5.915419 8.929290 8.943828 5.089626 6.677988 7.207433 8.745825 6.423267 4.760474 8.110535 6.421344 6.200897 5.447163 7.924104 7.206737 4.320837 4.561215 5.700131 6.138396 0.000000 2.131225 2.553916 2.589401 4.662793 6.471405 5.495882 7.278729 5.067904 6.713622 4.516587 6.427172 4.724007 6.159642 4.096750 4.775580 2.670909 3.935937 1.103570 2.183753 6.110786 7.297616 6.197129 4.737415 7.834033 8.126335 4.600830 6.072815 5.964250 7.608060 5.342583 3.590717 7.431370 5.785830 5.789313 4.810810 6.909622 6.569153 4.438219 4.793789 4.434451 5.082338 1.792307 0.000000 3.379576 2.115278 4.874777 2.783605 6.944056 6.513709 7.531732 6.342768 6.726646 6.381321 5.860484 6.715026 5.286732 5.792368 4.097118 4.579474 2.746245 2.169197 1.105897 6.254756 7.850481 7.436608 5.723892 8.350486 8.122598 5.563996 7.309434 6.285930 7.554402 7.319758 5.585630 6.657442 5.209769 7.646973 7.090100 6.167850 5.242258 5.666880 6.480393 4.412972 4.274929 2.415861 2.661554 0.000000 2.547685 2.131524 4.665121 2.588800 5.702768 5.463025 6.496427 5.146802 5.988162 5.493178 5.091819 5.790979 4.983484 4.781878 4.124171 3.935759 2.676955 2.182451 1.103401 4.878935 6.488832 6.498800 4.901564 7.394625 6.987584 4.207658 5.988034 5.724486 6.949873 6.522112 4.946773 5.796390 4.199772 6.568198 6.402279 6.020602 4.965655 4.371289 5.518179 4.377575 4.721401 2.659444 3.089759 1.792308 0.000000 0.4038198 0.2410100 0.1618343 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12372 LenP2D= 38679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.57D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -886.439026843839 -886.419895363200 0.019131480638 -886.758133144591 -0.338237781390 -886.691966755046 0.066166389545 -886.917131538147 -0.225164783101 -886.950524342028 -0.033392803881 -886.950969504333 -0.000445162305 -886.951021982140 -0.000052477806 -886.951043124756 -0.000021142617 -886.951031090572 0.000012034185 -886.951031362679 -0.000000272108 -886.951031494637 -0.000000131957 -886.951031585611 -0.000000090975 -886.951031629184 -0.000000043573 -886.951031630654 -0.000000001470 -886.951031630710 -0.000000000056 -886.951031630741 -0.000000000031 -886.951031630734 0.000000000007 -886.951031631 18 8.837578785149e+02 -5.167225512546e+03 1.847877590924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95845001e-01 4.70166197e-01 1.07640917e-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 8 8 8 8 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 0.014407389 0.005392254 -0.011090217 -0.008280442 0.010935828 0.012971504 -0.022234219 -0.028131295 0.026022323 0.003696252 -0.024879748 -0.034109616 0.003423466 0.001213593 0.004435737 -0.000786658 0.000833402 -0.009560901 0.000378415 0.002049584 0.000552559 0.001416191 -0.002688070 0.008810719 0.000842875 0.002657721 -0.004856619 -0.003159250 0.002449309 -0.004833783 0.004843309 0.000500271 0.005627558 -0.000290862 0.005246475 0.008584645 0.003710661 -0.002238323 -0.004734105 -0.005163550 -0.003698129 -0.012173115 0.000438497 0.002889141 0.000048307 0.000685703 0.040081077 -0.022235466 0.019911804 0.023207442 0.031735460 0.014885007 -0.016887506 0.003962392 -0.021576239 -0.004499824 -0.006254374 -0.001327130 -0.005884192 -0.005571853 -0.002488688 0.006349543 -0.003799755 0.000815559 0.005226862 0.006595744 0.001589039 -0.006495954 0.003945244 0.000252136 0.006886674 0.004589260 0.006099761 0.001812597 -0.005625193 -0.000597738 -0.005275770 -0.005468740 -0.002087569 0.007236246 -0.004003808 -0.005665617 -0.002534905 0.006285268 0.006948957 0.000212959 0.003187574 0.000520538 0.005031831 0.005423242 0.002963906 -0.006680770 0.002821892 0.003739215 0.001871171 -0.006179952 -0.007030999 -0.000633112 -0.004168943 -0.002135414 0.005687730 -0.003746232 -0.006503585 -0.001218404 0.003634123 0.004734863 0.001947564 0.004851456 0.001173761 -0.007000834 -0.001980463 0.006676138 0.001587525 -0.001974818 -0.006813380 0.000541618 0.001167656 -0.003826363 0.002353265 0.003824895 0.002197772 -0.005431224 0.005548598 -0.004727484 -0.006174114 0.000943149 -0.001625711 -0.003992890 0.005994821 0.000198047 -0.007475750 -0.002844942 -0.000228362 -0.002380866 -0.006351234 0.040081077 0.009346499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.965400360606 -886.965493892696 -0.000093532090 -886.965493720903 0.000000171794 -886.965494076860 -0.000000355957 -886.965494568866 -0.000000492006 -886.965494631894 -0.000000063028 -886.965494632613 -0.000000000719 -886.965494632619 -0.000000000006 -886.965494632696 -0.000000000077 -886.965494633 9 8.825305234188e+02 -5.118521764534e+03 1.824447866728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.810574 -18.809687 -18.762837 -18.761103 -10.030035 -10.028632 -9.967155 -9.966832 -9.914007 -9.911686 -9.902008 -9.897264 -9.889419 -9.888283 -9.886919 -9.886821 -9.884430 -9.884298 -9.883555 -1.012106 -1.007216 -0.935169 -0.928692 -0.743151 -0.734035 -0.727130 -0.704931 -0.689649 -0.652068 -0.635243 -0.591870 -0.589805 -0.546870 -0.538051 -0.520867 -0.508175 -0.502726 -0.490218 -0.452451 -0.445335 -0.435722 -0.432310 -0.420004 -0.418071 -0.410470 -0.400591 -0.396401 -0.395523 -0.385740 -0.376243 -0.369052 -0.358282 -0.353113 -0.351427 -0.347908 -0.334342 -0.327654 -0.319607 -0.317402 -0.311679 -0.306509 -0.303081 -0.296611 -0.291099 -0.282882 -0.280159 -0.272281 -0.266649 -0.264910 -0.263347 -0.258983 -0.258000 -0.229978 -0.227589 -0.050303 -0.047307 0.038855 0.049581 0.072024 0.077378 0.083377 0.089884 0.094888 0.104051 0.106443 0.115686 0.117951 0.123399 0.126169 0.127114 0.133633 0.144012 0.146231 0.147286 0.153100 0.156391 0.161317 0.168525 0.170165 0.174009 0.175507 0.179352 0.183530 0.186560 0.194745 0.194937 0.196741 0.202660 0.204206 0.211313 0.214021 0.219610 0.222452 0.227992 0.234704 0.239224 0.242505 0.248028 0.253241 0.259416 0.268958 0.277750 0.280922 0.291639 0.293665 0.297269 0.303272 0.306611 0.315863 0.321314 0.326189 0.332449 0.347462 0.353088 0.353924 0.363205 0.372868 0.379532 0.393795 0.397191 0.402173 0.416205 0.419026 0.425651 0.432576 0.441580 0.447938 0.458550 0.462143 0.476905 0.480591 0.492238 0.495636 0.499709 0.503724 0.513212 0.517227 0.526960 0.534293 0.540830 0.550049 0.576607 0.610787 0.616393 0.652034 0.680712 0.687966 0.703609 0.728319 0.745081 0.757450 0.771244 0.781544 0.817805 0.823442 0.841295 0.859435 0.866127 0.881783 0.898275 0.901396 0.918498 0.923550 0.932668 0.958711 0.967160 0.974316 0.993396 1.008092 1.020534 1.027608 1.037214 1.042731 1.047812 1.077988 1.082185 1.094060 1.106406 1.111398 1.129331 1.133329 1.142474 1.149450 1.156077 1.174771 1.197842 1.202254 1.221639 1.235437 1.264556 1.296128 1.297347 1.316627 1.327684 1.377209 1.393420 1.415704 1.450518 1.512653 1.670426 1.677466 1.733042 1.750123 22.387691 22.400974 22.470686 22.491962 22.533850 22.579602 22.584237 22.602475 22.640557 22.651834 22.662029 22.671503 22.680244 22.685447 22.695318 41.504159 41.509480 41.537657 41.542511 29.115659 29.115624 29.117037 29.117051 15.957407 15.957113 15.958294 15.957821 15.955928 15.955951 15.958504 15.958348 15.958075 15.958247 15.958956 15.957901 15.957994 15.958348 15.957854 2.462191 2.502585 2.778276 2.852962 1.427414 1.370536 1.474050 1.469829 1.444080 1.478499 1.546883 1.632811 1.484118 1.453071 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2.319020 2.056767 2.136328 2.291113 1.907916 2.220356 2.243048 1.881853 2.757221 2.838172 2.491987 2.097885 2.563252 1.897186 1.779296 1.805908 2.152079 2.012062 1.974035 1.636559 1.569520 2.407150 2.487847 2.348862 2.216525 2.643060 2.327647 2.479989 2.069470 2.720912 2.704621 2.858293 2.852500 2.861842 2.920988 2.947657 2.871447 2.909775 2.967183 2.862146 2.924203 2.952810 2.884018 2.942428 2.890112 2.966772 2.874525 2.914503 2.743573 2.918252 2.705594 2.880275 2.709361 2.677131 2.631061 2.693275 2.686522 2.751063 2.677155 2.710202 2.705626 2.740545 2.718751 2.735447 2.732831 2.780951 3.010700 2.738559 2.739392 2.769484 2.825670 2.832436 2.848181 2.896187 2.879948 5.065583 5.092554 5.354315 5.214530 57.406069 57.405459 57.407914 57.417327 57.415892 57.413396 57.382835 57.407254 57.400780 57.388047 57.384065 57.385167 57.380156 57.375810 57.373934 105.849705 105.848681 105.842138 105.841552 8.825305234188D+02 PT4674.700S Sun Jun 4 09:09:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13244 0.85923 0.95489 0.89505 1.12497 1.06352 1.21867 0.31363 0.27010 0.43299 1.13244 0.85923 0.95482 0.89649 0.99349 1.21424 1.19935 0.16929 0.43284 0.41387 1.13253 0.85916 0.97660 0.85489 1.14213 1.19909 1.03521 0.36292 0.38616 0.29525 1.13253 0.85915 0.97666 0.85483 1.28814 1.03682 1.05167 0.44348 0.33703 0.26452 1.17431 0.81423 0.72273 0.62772 0.85657 0.91567 0.87925 0.05702 0.18380 0.15668 1.17430 0.81422 0.72355 0.61882 0.86002 0.91565 0.87854 0.04805 0.20401 0.13895 1.17432 0.81422 0.72258 0.64079 0.87082 0.87743 0.89877 0.10849 0.13654 0.15201 1.17430 0.81422 0.72319 0.62009 0.86108 0.91607 0.87909 0.04795 0.19458 0.14084 1.17431 0.81425 0.72365 0.62336 0.91081 0.86020 0.88072 0.17655 0.05964 0.16447 1.17430 0.81422 0.72258 0.63043 0.85369 0.91938 0.88179 0.04622 0.18970 0.14647 1.17430 0.81425 0.72368 0.62413 0.91838 0.85511 0.88164 0.20008 0.05139 0.14052 1.17432 0.81423 0.72440 0.64145 0.88944 0.86722 0.88960 0.13185 0.14449 0.14046 1.17430 0.81426 0.72325 0.64252 0.86417 0.88753 0.90246 0.14030 0.10419 0.14230 1.17424 0.81419 0.72547 0.66919 0.94460 0.84083 0.90202 0.19638 0.08177 0.15990 1.17425 0.81416 0.72601 0.66394 0.88564 0.91208 0.88747 0.11498 0.18076 0.15535 1.17470 0.81389 0.81170 0.25093 0.76050 0.86783 0.78972 0.09972 0.04802 0.11102 1.17470 0.81394 0.81098 0.24773 0.81335 0.76831 0.83718 0.03898 0.13742 0.08756 1.17439 0.81416 0.74761 0.62047 0.91311 0.74164 0.94202 0.09088 0.06013 0.16481 1.17439 0.81416 0.74780 0.62062 0.79224 0.90445 0.89899 0.03447 0.14134 0.14094 0.51474 0.29048 0.51432 0.29289 0.51379 0.29743 0.51515 0.28349 0.51409 0.29184 0.51392 0.29322 0.51478 0.27480 0.51371 0.29890 0.51669 0.28771 0.51472 0.28846 0.51396 0.28861 0.51371 0.27721 0.51442 0.28199 0.51536 0.27386 0.51359 0.27813 0.51263 0.25841 0.51370 0.28867 0.51095 0.25400 0.51107 0.25246 0.50786 0.26246 0.50969 0.25336 0.50614 0.25544 0.50992 0.26683 0.50695 0.24217 0.51006 0.26825 0.50696 0.24126 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 O O O O 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 -0.265484 -0.266056 -0.243950 -0.244837 -0.387967 -0.376112 -0.395978 -0.371408 -0.387948 -0.378792 -0.383476 -0.417452 -0.395283 -0.508589 -0.514641 0.271961 0.269848 -0.269232 -0.269386 0.194782 0.192793 0.188783 0.201361 0.194068 0.192857 0.210419 0.187384 0.195604 0.196826 0.197424 0.209075 0.203585 0.210783 0.208281 0.228962 0.197628 0.235055 0.236467 0.229673 0.236945 0.238421 0.223254 0.250879 0.221694 0.251780 0.00000 2.65630088e-01 4.71822066e-01 7.74852779e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6752 1.1993 0.1969 1.3903 -122.7352 -111.7906 -118.7373 0.5693 12.2888 -3.4937 -4.9809 5.9638 -0.9829 0.5693 12.2888 -3.4937 42.1648 -44.4042 0.0613 -41.5374 25.2528 -22.1028 -5.2573 -5.6236 13.3581 -22.9827 -5511.8127 -3055.7940 -449.8944 -121.1428 195.0966 109.0368 -47.5899 12.4968 -13.4308 -1431.8662 -979.6188 -609.7651 -14.4332 60.1945 3.7568 0 -886.9654946 7.278E-9 4.654E-5 -3.7031424,4.4339107,-0.7307683,0.4232526,9.1364494,-2.597475 C01 [X(C15H26O4)] 0.2656301 0.4718221 0.0774853 @ 0.000059572 0.000061921 -0.000050184 0.000031130 0.000026454 0.000093296 0.000106396 0.000073649 -0.000137637 -0.000052726 0.000121453 0.000152582 0.000008586 -0.000009686 -0.000011670 0.000014553 -0.000003116 0.000022508 -0.000012144 0.000006787 -0.000007973 -0.000008472 0.000000537 -0.000019385 -0.000002412 -0.000009632 -0.000015601 -0.000017245 -0.000014332 -0.000000527 -0.000022639 0.000010382 -0.000017148 0.000037832 0.000040251 0.000030373 -0.000004537 -0.000018026 0.000012244 0.000017767 -0.000076548 -0.000008417 0.000013044 -0.000004017 0.000007586 -0.000173403 -0.000059794 0.000202639 0.000072182 -0.000140344 -0.000227817 -0.000012426 -0.000087486 0.000060319 -0.000055057 -0.000045431 -0.000079679 -0.000003351 0.000000693 -0.000001450 -0.000000162 0.000002349 -0.000002407 -0.000000173 -0.000003504 -0.000014844 -0.000004680 0.000002716 -0.000005520 0.000002513 0.000006291 -0.000005899 -0.000007973 -0.000003154 -0.000004007 -0.000002884 0.000001403 0.000013954 -0.000003641 -0.000002381 0.000008676 0.000011752 0.000013311 -0.000002581 0.000004538 0.000007212 -0.000012624 0.000003774 0.000001106 0.000003075 0.000005154 0.000006591 0.000005212 -0.000003816 0.000004985 -0.000007028 0.000010087 -0.000000907 -0.000007307 -0.000006884 -0.000012755 -0.000000283 -0.000007818 -0.000008870 0.000003162 0.000000889 -0.000000651 -0.000009210 0.000008816 0.000010358 -0.000007383 -0.000017505 0.000009041 -0.000008921 -0.000006262 0.000019104 0.000011352 0.000013813 0.000017068 -0.000004690 -0.000016083 0.000015328 0.000006574 0.000011606 0.000005246 -0.000009620 0.000016967 0.000015759 0.000003874 -0.000010302 0.000010414 0.000034015 0.000001626 0.000010228 0.000008371 244.15809999999988 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s1;s2s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000061014 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s1;s2s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16035.inp" -scrdir="/scratch/" chk=000061014-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 000061014 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 16 16 16 16 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 15.9949146 15.9949146 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 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 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 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| 0.000231 0.000048 0.056741 0.012370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.987521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.5778324745 242 560 242 74 74 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 45 45 45 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 0 244.15809999999988 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s1;s2s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.049569 0.000000 2.329704 4.764811 0.000000 4.764553 2.328374 6.806847 0.000000 5.410533 5.104857 7.008750 5.710989 0.000000 4.599957 4.629608 5.831796 5.854032 1.546146 0.000000 6.555644 5.569007 8.170197 5.878910 1.550791 2.599907 0.000000 3.745210 4.787529 4.808746 6.208510 2.576976 1.544890 3.974759 0.000000 6.399039 4.728443 8.059860 4.908859 2.614278 3.196260 1.550393 4.605902 0.000000 3.519186 4.965681 3.809948 6.818732 3.956160 2.572552 5.171980 1.545750 5.577470 0.000000 6.084164 4.104511 8.028814 3.648036 3.227292 3.960692 2.600401 5.075057 1.548072 6.121628 0.000000 3.444850 5.722578 3.172012 7.584747 5.178111 3.971881 6.535167 2.601478 6.995774 1.547661 7.377269 0.000000 6.295393 3.692721 8.158971 2.984154 4.589597 4.989459 3.980489 6.039158 2.589887 6.831203 1.549022 8.063906 0.000000 2.414986 5.218181 2.471593 6.921699 5.569356 4.595195 6.984972 3.177236 7.314201 2.607507 7.368711 1.557475 7.956164 0.000000 5.267402 2.415140 6.943665 2.476115 4.862489 4.795282 4.609736 5.639220 3.276017 6.123640 2.587590 7.277436 1.549467 7.116393 0.000000 1.404410 4.247789 1.252879 6.136192 5.982236 4.936638 7.229656 3.818611 7.234357 3.112836 7.152366 2.540370 7.447683 1.516445 6.386329 0.000000 4.258563 1.403271 6.140684 1.252619 5.090005 4.997253 5.243882 5.452374 4.196750 5.926646 3.233889 6.823626 2.548279 6.354352 1.520144 5.532446 0.000000 1.489033 2.430880 2.737457 4.213817 6.274567 5.486148 7.185448 4.933563 6.709477 4.632279 6.241099 4.714930 6.079905 3.790795 4.835664 2.450890 3.725460 0.000000 2.427065 1.490599 4.217867 2.731092 5.955255 5.484481 6.662869 5.247307 6.004637 5.338032 5.252957 5.706111 4.936120 4.828167 3.788828 3.724346 2.447192 1.515704 0.000000 4.912494 4.588302 6.775154 4.933522 1.108935 2.176272 2.192370 2.777291 2.873187 4.218903 2.909178 5.265127 4.255742 5.337349 4.537508 5.671993 4.493337 5.749056 5.284132 0.000000 6.026848 6.100901 7.526705 6.671385 1.109540 2.174559 2.176987 2.813455 3.546693 4.253434 4.179025 5.316093 5.616905 5.792867 5.961847 6.456485 6.127720 7.050428 6.828161 1.770590 0.000000 5.461141 5.497570 6.377749 6.813103 2.181959 1.110494 2.841126 2.186489 3.553167 2.813756 4.636316 4.266519 5.640135 5.194497 5.475961 5.605619 5.878266 6.327867 6.429405 3.093144 2.519673 0.000000 4.214985 3.735275 5.481305 5.115511 2.187756 1.108691 2.836619 2.165068 2.846356 2.773871 3.513516 4.225057 4.256950 4.708603 3.843446 4.698147 4.129770 4.840055 4.758271 2.551720 3.095798 1.777349 0.000000 7.196719 6.315992 8.582715 6.835388 2.176025 2.831204 1.109705 4.272659 2.178422 5.307994 3.534764 6.730794 4.765085 7.404622 5.315329 7.714610 6.092190 7.857799 7.467840 3.097725 2.510585 2.619927 3.164770 0.000000 7.280361 6.268518 9.033774 6.214748 2.181262 3.537979 1.109876 4.755266 2.178365 6.080604 2.812546 7.354881 4.291834 7.710804 5.199162 8.024793 5.774672 7.928936 7.286940 2.534899 2.453225 3.816666 3.862565 1.776408 0.000000 3.011161 4.204293 4.501971 5.463916 2.783433 2.165671 4.228162 1.107920 4.708253 2.184215 4.827677 2.847251 5.735384 2.830615 5.312125 3.361464 4.859750 4.252301 4.459349 2.523399 3.128159 3.089340 2.506371 4.773979 4.890416 0.000000 4.566794 5.830223 5.513476 7.095344 2.817699 2.185266 4.276813 1.110604 5.208249 2.184310 5.736382 2.839968 6.859950 3.521427 6.614633 4.499189 6.428063 5.869868 6.205003 3.103102 2.598224 2.544487 3.088347 4.476342 4.903102 1.780510 0.000000 5.873424 4.197063 7.328153 4.852031 2.843599 2.840954 2.183095 4.245344 1.108284 4.951152 2.189781 6.418316 2.766916 6.815515 2.911471 6.618487 3.909771 6.110080 5.557301 3.197898 3.862742 3.123679 2.196715 2.535720 3.093136 4.442573 5.001518 0.000000 7.448480 5.575085 9.047898 5.595875 3.546673 4.141037 2.179622 5.616627 1.109501 6.528396 2.170610 7.990950 2.867136 8.381077 3.769899 8.274996 4.918054 7.671650 6.917740 3.897507 4.346460 4.294257 3.801778 2.438919 2.533008 5.792864 6.172210 1.769457 0.000000 4.579581 5.784094 4.588981 7.661049 4.247835 2.801672 5.303610 2.176727 5.796901 1.108997 6.585693 2.170168 7.327100 3.541765 6.675742 4.078461 6.689558 5.598297 6.303011 4.759036 4.441078 2.585672 3.103750 5.205140 6.253354 3.094628 2.532420 5.125694 6.635467 0.000000 3.041332 4.146108 3.315163 6.186177 4.223509 2.783599 5.261400 2.176060 5.349828 1.109632 5.811529 2.184376 6.287486 2.864711 5.389868 2.783972 5.205278 3.878511 4.603123 4.403809 4.768436 3.117500 2.523262 5.458354 6.240909 2.535769 3.095380 4.579083 6.280905 1.773333 0.000000 6.956406 5.061067 8.989897 4.211303 3.676867 4.712448 2.882339 5.811128 2.173778 6.993224 1.108455 8.212658 2.181256 8.172202 3.514883 8.052028 4.070227 7.159856 6.094768 3.310598 4.439348 5.351518 4.445706 3.823251 2.649489 5.536380 6.330583 3.091192 2.460841 7.446065 6.783844 0.000000 5.188217 3.547058 7.249079 3.177802 2.844414 3.550115 2.790766 4.394608 2.194052 5.502973 1.108103 6.624586 2.176886 6.470027 2.734012 6.295480 2.846131 5.461109 4.501366 2.207079 3.787298 4.427319 3.173952 3.838302 3.047950 3.965997 5.059326 2.619907 3.092662 6.110655 5.243115 1.770198 0.000000 4.331228 6.634612 4.148346 8.349122 5.330476 4.282985 6.750438 2.849327 7.431321 2.184527 7.874706 1.107981 8.720255 2.168654 8.076546 3.474923 7.645916 5.692776 6.611009 5.475161 5.235130 4.476336 4.782388 6.885935 7.481625 3.194931 2.637614 6.962367 8.415197 2.517974 3.099367 8.618536 7.111806 0.000000 3.925493 6.195389 2.941483 8.228762 6.086787 4.754545 7.353273 3.542325 7.717494 2.184459 8.161878 1.106720 8.727024 2.176164 7.810926 2.769496 7.398091 4.993410 6.161803 6.240557 6.269747 4.902665 4.880818 7.464085 8.239663 3.862969 3.827996 7.027390 8.666423 2.464562 2.521990 9.058503 7.466912 1.781215 0.000000 7.212638 4.545442 8.939801 3.967800 5.135812 5.514650 4.241054 6.721894 2.734818 7.454852 2.183402 8.780881 1.107762 8.808971 2.176008 8.295620 3.472984 6.956362 5.873723 4.995235 6.139127 5.989380 4.773350 4.835037 4.538076 6.558413 7.527895 2.897020 2.576716 7.820946 6.892323 2.614131 3.086267 9.435644 9.389172 0.000000 6.668011 4.022110 8.657786 2.622306 5.316887 5.845777 4.780086 6.770195 3.521649 7.619582 2.189466 8.749600 1.106032 8.473756 2.164200 7.924106 2.674266 6.360101 5.045364 4.804102 6.288004 6.584575 5.164574 5.653303 4.906269 6.322441 7.561434 3.832324 3.761395 8.206986 7.083733 2.412246 2.601344 9.401552 9.449323 1.781630 0.000000 2.431749 5.054170 3.323486 6.458585 4.993152 4.288782 6.463585 2.867132 6.876723 2.878597 6.813089 2.205374 7.518126 1.101532 6.844754 2.153605 6.021935 3.914735 4.653580 4.617395 5.160128 5.034608 4.510014 6.990054 7.073175 2.239702 3.111646 6.530836 7.971850 3.889925 3.243472 7.518531 5.844183 2.526516 3.099547 8.429133 7.961564 0.000000 3.194803 6.161736 2.729547 7.816987 6.573018 5.636172 8.024761 4.165144 8.404694 3.540706 8.433771 2.181000 9.018357 1.105596 8.160910 2.127722 7.323380 4.457392 5.598251 6.325088 6.700911 6.182061 5.802011 8.429116 8.715025 3.839750 4.330165 7.919160 9.474823 4.339860 3.858735 9.209337 7.506348 2.465702 2.481292 9.890452 9.494911 1.790716 0.000000 4.954003 2.439300 6.415297 3.318613 4.386417 4.050640 4.197097 4.955638 2.949026 5.302870 2.791682 6.548264 2.216309 6.580230 1.103101 5.901748 2.153249 4.662867 3.927175 4.269704 5.493864 4.616293 3.014681 4.748830 4.979294 4.805511 5.964379 2.250109 3.514609 5.751925 4.539796 3.858114 2.919416 7.358148 7.020453 2.632854 3.098310 6.415948 7.651027 0.000000 5.942315 2.941427 7.438946 2.910903 5.924607 5.775529 5.574365 6.615900 4.146268 6.951225 3.525362 8.081773 2.186836 7.910463 1.109070 7.033914 2.120862 5.270489 4.226168 5.642319 7.028986 6.375114 4.766816 6.195426 6.158602 6.314546 7.625300 3.721288 4.435299 7.462911 6.119170 4.347138 3.799727 8.944211 8.515350 2.414811 2.570187 7.726372 8.928965 1.774649 0.000000 2.114581 3.382690 2.801248 4.865534 7.273476 6.506498 8.236746 5.818809 7.781229 5.445563 7.235992 5.261373 7.028810 4.139223 5.787462 2.765480 4.575244 1.105881 2.168631 6.694044 7.995870 7.349962 5.915420 8.929291 8.943828 5.089626 6.677988 7.207433 8.745825 6.423267 4.760474 8.110536 6.421344 6.200896 5.447164 7.924105 7.206737 4.320837 4.561214 5.700131 6.138397 0.000000 2.131225 2.553916 2.589402 4.662793 6.471404 5.495882 7.278729 5.067904 6.713621 4.516587 6.427172 4.724007 6.159642 4.096750 4.775580 2.670909 3.935937 1.103570 2.183753 6.110786 7.297616 6.197128 4.737415 7.834033 8.126335 4.600830 6.072815 5.964249 7.608060 5.342582 3.590716 7.431370 5.785829 5.789312 4.810810 6.909622 6.569153 4.438218 4.793789 4.434450 5.082338 1.792308 0.000000 3.379575 2.115278 4.874777 2.783606 6.944056 6.513709 7.531732 6.342768 6.726646 6.381322 5.860485 6.715026 5.286733 5.792367 4.097119 4.579474 2.746245 2.169197 1.105897 6.254756 7.850482 7.436608 5.723892 8.350486 8.122597 5.563996 7.309434 6.285930 7.554402 7.319757 5.585629 6.657442 5.209768 7.646973 7.090100 6.167850 5.242259 5.666880 6.480393 4.412972 4.274929 2.415861 2.661554 0.000000 2.547684 2.131524 4.665121 2.588800 5.702768 5.463025 6.496427 5.146803 5.988162 5.493178 5.091819 5.790979 4.983484 4.781878 4.124171 3.935759 2.676955 2.182451 1.103402 4.878934 6.488833 6.498800 4.901565 7.394625 6.987584 4.207658 5.988034 5.724486 6.949873 6.522112 4.946773 5.796390 4.199772 6.568198 6.402280 6.020603 4.965655 4.371289 5.518179 4.377574 4.721401 2.659445 3.089759 1.792308 0.000000 C15H26O4 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 0 244.15809999999988 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s3s14;s2s4s15;s1;s2s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4038198 0.2410099 0.1618343 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= 13861 NPrTT= 69112 LenC2= 12372 LenP2D= 38679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.57D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -886.475956138139 -886.395464291473 0.080491846667 -886.740378671296 -0.344914379823 -886.696399338588 0.043979332708 -886.907144611060 -0.210745272472 -886.964866504405 -0.057721893345 -886.965334424867 -0.000467920462 -886.965449470805 -0.000115045938 -886.965479463556 -0.000029992751 -886.965495601539 -0.000016137983 -886.965495533488 0.000000068051 -886.965495933899 -0.000000400411 -886.965495972841 -0.000000038942 -886.965496021765 -0.000000048924 -886.965496025369 -0.000000003604 -886.965496025439 -0.000000000070 -886.965496025451 -0.000000000012 -886.965496025 17 8.825305096012e+02 -5.118521634771e+03 1.824447796670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470273. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.81D+02 3.48D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 6.56D+01 2.04D+00. 135 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.23D-01 2.58D-02. 135 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.64D-05 4.04D-04. 59 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.19D-09 3.49D-06. 4 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.56D-13 6.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 603 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.226 -2.390 173.673 -2.542 0.616 138.818 290.824 -6.933 260.717 -24.814 7.081 264.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4099.500S Sun Jun 4 09:27:04 2017 -18.81058 -18.80969 -18.76284 -18.76110 -10.03004 -10.02863 -9.96715 -9.96683 -9.91401 -9.91168 -9.90201 -9.89726 -9.88942 -9.88828 -9.88692 -9.88682 -9.88443 -9.88430 -9.88355 -1.01211 -1.00722 -0.93517 -0.92869 -0.74315 -0.73403 -0.72713 -0.70493 -0.68965 -0.65207 -0.63524 -0.59187 -0.58981 -0.54687 -0.53805 -0.52087 -0.50818 -0.50273 -0.49022 -0.45245 -0.44534 -0.43572 -0.43231 -0.42000 -0.41807 -0.41047 -0.40059 -0.39640 -0.39552 -0.38574 -0.37624 -0.36905 -0.35828 -0.35311 -0.35143 -0.34791 -0.33434 -0.32765 -0.31961 -0.31740 -0.31168 -0.30651 -0.30308 -0.29661 -0.29110 -0.28288 -0.28016 -0.27228 -0.26665 -0.26491 -0.26335 -0.25898 -0.25800 -0.22998 -0.22759 -0.05030 -0.04731 0.03885 0.04958 0.07202 0.07738 0.08337 0.08988 0.09489 0.10405 0.10644 0.11569 0.11795 0.12340 0.12617 0.12711 0.13363 0.14401 0.14623 0.14729 0.15310 0.15639 0.16132 0.16852 0.17016 0.17401 0.17551 0.17935 0.18353 0.18656 0.19475 0.19494 0.19674 0.20266 0.20421 0.21131 0.21402 0.21961 0.22245 0.22799 0.23470 0.23922 0.24250 0.24803 0.25324 0.25941 0.26896 0.27775 0.28092 0.29164 0.29366 0.29727 0.30327 0.30661 0.31586 0.32131 0.32619 0.33245 0.34746 0.35309 0.35392 0.36320 0.37287 0.37953 0.39380 0.39719 0.40217 0.41620 0.41902 0.42565 0.43257 0.44158 0.44794 0.45855 0.46215 0.47690 0.48059 0.49223 0.49564 0.49971 0.50372 0.51321 0.51722 0.52696 0.53429 0.54083 0.55005 0.57661 0.61078 0.61639 0.65204 0.68071 0.68797 0.70361 0.72832 0.74508 0.75745 0.77124 0.78155 0.81780 0.82345 0.84129 0.85944 0.86613 0.88178 0.89828 0.90140 0.91850 0.92355 0.93267 0.95871 0.96716 0.97431 0.99340 1.00809 1.02053 1.02761 1.03721 1.04273 1.04781 1.07799 1.08219 1.09406 1.10641 1.11140 1.12933 1.13333 1.14247 1.14945 1.15608 1.17477 1.19784 1.20225 1.22164 1.23544 1.26456 1.29613 1.29735 1.31663 1.32768 1.37721 1.39342 1.41571 1.45052 1.51265 1.67043 1.67747 1.73303 1.75012 22.38769 22.40097 22.47069 22.49196 22.53385 22.57960 22.58424 22.60247 22.64056 22.65183 22.66203 22.67150 22.68024 22.68545 22.69532 41.50416 41.50948 41.53766 41.54251 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 O O O O 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 -0.265486 -0.266041 -0.243961 -0.244827 -0.388012 -0.376103 -0.395981 -0.371437 -0.387916 -0.378757 -0.383474 -0.417468 -0.395290 -0.508568 -0.514655 0.271992 0.269830 -0.269247 -0.269396 0.194798 0.192800 0.188787 0.201366 0.194072 0.192861 0.210422 0.187390 0.195596 0.196818 0.197420 0.209065 0.203579 0.210785 0.208282 0.228961 0.197630 0.235058 0.236456 0.229667 0.236949 0.238427 0.223252 0.250883 0.221696 0.251781 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 O O O O C C C C C C C C C C C C C C C -0.265486 -0.266041 -0.243961 -0.244827 -0.000414 0.014050 -0.009049 0.026375 0.004497 0.027728 0.030890 0.019775 0.037398 -0.042445 -0.039279 0.271992 0.269830 0.204888 0.204080 0.00000 2.60219183e-01 4.75240366e-01 7.48503636e-02 2.01225618e+02 -2.38994845e+00 1.73673369e+02 -2.54233299e+00 6.16094202e-01 1.38817569e+02 -10.5265 -6.1698 -0.0003 0.0004 0.0005 1.3048 18.8214 25.1937 30.2099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3597 25.1899 30.0316 38.9911 69.5138 88.0667 95.7400 109.1474 126.6932 145.8729 151.6727 176.2638 189.1685 198.6099 204.6080 220.7020 249.6109 258.9367 290.9942 326.1362 345.2491 351.6956 398.3307 403.3153 425.6824 445.8569 467.1587 507.6563 558.1083 580.5142 658.3121 694.4938 707.1017 726.2375 756.8396 785.4962 787.3214 793.9678 816.3697 824.9284 859.3672 863.3636 884.1610 906.4940 934.2451 938.8701 949.8877 966.1466 995.4983 1009.6695 1020.6629 1031.1410 1049.5567 1056.5859 1076.4787 1086.0168 1087.6162 1103.7944 1109.3858 1112.8931 1113.6799 1127.0592 1129.7664 1156.2653 1191.2244 1197.2082 1201.2830 1219.4955 1233.8007 1244.1549 1250.4661 1262.5376 1281.1796 1285.8619 1291.5761 1297.1955 1301.1652 1314.3141 1329.5107 1336.5432 1341.4145 1345.1274 1347.5520 1354.7937 1356.7838 1357.3546 1361.6894 1380.5287 1447.3430 1454.3332 1456.4818 1459.8529 1459.8943 1461.5631 1463.2230 1463.9254 1464.5170 1469.2493 1475.8951 1480.4772 1487.3230 1638.8277 1640.0050 2953.6971 2955.5883 2957.4874 2963.7168 2968.4650 2972.7265 2972.9846 2983.5254 2983.9513 2995.0931 2996.6044 3003.2346 3007.4243 3010.5613 3016.6630 3021.2238 3021.8326 3026.2322 3036.8212 3043.3225 3049.1145 3050.8746 3074.5137 3082.0305 3091.3009 3096.0557 4.3217 6.5546 8.3103 3.9615 3.8191 3.9206 1.9100 2.6843 3.9694 3.0961 3.1123 4.5103 3.7532 2.7122 2.5022 2.7901 2.6639 2.1070 2.1055 2.3866 2.8515 2.4957 2.8458 2.4342 3.0064 3.0581 2.4347 2.3176 3.7076 4.4639 3.1078 2.7571 1.2287 1.1811 1.3125 2.2986 3.2643 1.8326 2.5617 1.9578 2.9389 2.6660 2.6068 2.1574 2.0456 2.4803 2.0593 1.7244 2.3289 2.2841 2.0707 1.7488 2.6926 2.5451 2.1860 2.3114 1.8229 2.2786 1.8585 2.0507 2.4360 2.8445 1.4135 1.5260 1.4441 1.2712 1.1978 1.4158 1.3695 1.0863 1.2988 1.2919 1.2394 1.2022 1.1666 1.1654 1.2064 1.2991 1.2784 1.3353 1.4052 1.3845 1.4750 1.4469 1.4431 1.5000 1.5580 1.6648 1.0897 1.0776 1.0799 1.0905 1.0828 1.0834 1.0761 1.0914 1.0849 1.0783 1.0918 1.0925 1.0987 9.7221 9.9184 1.0595 1.0597 1.0613 1.0610 1.0612 1.0611 1.0613 1.0637 1.0635 1.0723 1.0907 1.0953 1.0958 1.0586 1.0976 1.0629 1.0614 1.1019 1.1019 1.1026 1.1030 1.1014 1.0947 1.1055 1.1036 1.1003 0.0009 0.0025 0.0044 0.0035 0.0109 0.0179 0.0103 0.0188 0.0375 0.0388 0.0422 0.0826 0.0791 0.0630 0.0617 0.0801 0.0978 0.0832 0.1050 0.1496 0.2003 0.1819 0.2660 0.2333 0.3210 0.3582 0.3131 0.3519 0.6804 0.8863 0.7935 0.7835 0.3619 0.3670 0.4429 0.8356 1.1922 0.6807 1.0059 0.7850 1.2788 1.1708 1.2007 1.0445 1.0520 1.2882 1.0947 0.9483 1.3598 1.3719 1.2709 1.0955 1.7475 1.6740 1.4925 1.6062 1.2705 1.6357 1.3476 1.4965 1.7801 2.1289 1.0630 1.2021 1.2073 1.0735 1.0184 1.2406 1.2283 0.9907 1.1965 1.2133 1.1986 1.1712 1.1466 1.1554 1.2034 1.3222 1.3314 1.4054 1.4898 1.4759 1.5781 1.5647 1.5652 1.6283 1.7020 1.8694 1.3450 1.3428 1.3497 1.3693 1.3597 1.3635 1.3574 1.3780 1.3710 1.3714 1.4012 1.4108 1.4319 15.3842 15.7175 5.4460 5.4543 5.4692 5.4909 5.5094 5.5248 5.5270 5.5784 5.5791 5.6677 5.7708 5.8203 5.8392 5.6527 5.8849 5.7164 5.7103 5.9459 5.9875 6.0166 6.0420 6.0400 6.0967 6.1870 6.2134 6.2142 0.8470 2.0597 1.8336 0.3339 0.0901 0.2401 0.1084 0.3940 1.5891 1.4000 1.3029 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