Gaussian 09 GINC-KIMIK2070 CBGUSER 000134707 EM64L-G09RevD.01 12-Jul-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 228.1586999999999 0 1 AuxInfo=1/0/N:14,16,17,13,12,15,9,7,6,8,5,11,18,10,4,2,3,1/E:(2,3)/CRV:6.3,12.3,13.3,17.1/rA:42OOO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5s7;s1s5;s4;s8;s12;s8;s11s13;s10;s10;s2s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24710.inp" -scrdir="/scratch/" chk=000134707.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134707 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 10 41 18 42 18 6 7 8 11 6 9 10 19 20 21 9 22 23 12 14 24 25 26 16 17 15 18 13 27 28 15 29 30 31 32 33 34 35 36 37 38 39 40 1.431 0.9725 1.3479 0.9809 1.2152 1.5635 1.5597 1.5743 1.5271 1.5299 1.5202 1.5193 1.0995 1.0948 1.0965 1.5252 1.093 1.0963 1.5426 1.5416 1.0988 1.0944 1.0959 1.531 1.5303 1.344 1.4695 1.528 1.0964 1.0971 1.4988 1.0961 1.0964 1.0958 1.0942 1.0935 1.0879 1.0965 1.0948 1.0952 1.0953 1.0966 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 18 6 6 6 7 7 8 6 6 6 9 9 10 4 4 4 5 5 20 4 4 4 9 9 22 4 4 4 12 12 14 5 5 5 7 7 25 1 1 1 5 5 16 4 4 15 8 8 8 13 13 27 12 12 12 15 15 29 8 8 8 31 31 32 11 11 13 10 10 10 35 35 36 10 10 10 38 38 39 2 2 3 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 41 42 7 8 11 8 11 11 9 10 19 10 19 19 5 20 21 20 21 21 9 22 23 22 23 23 12 14 24 14 24 24 7 25 26 25 26 26 5 16 17 16 17 17 15 18 18 13 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 3 11 11 108.0398 112.0985 103.5718 110.6592 108.4483 110.3637 113.8383 109.7896 102.7991 113.1957 108.7558 113.1281 108.9009 109.7652 105.9408 112.4354 111.0711 109.9204 111.1783 106.3725 106.4822 114.4458 110.7987 111.9486 106.4295 106.5 110.5658 113.9448 108.5727 109.2515 107.4851 106.756 102.6717 112.8719 112.2722 111.0128 109.7528 108.1927 108.8918 108.2334 107.2227 111.1972 110.8932 110.2714 124.0837 121.506 114.3991 112.3446 109.9137 110.4054 108.9214 109.3915 105.6339 113.4082 109.012 109.8342 109.3434 108.3622 106.6599 110.5776 112.3804 111.6315 107.8588 106.5087 107.6195 123.7815 120.3248 115.8937 110.7041 111.6114 111.6597 108.1077 105.6437 108.8761 111.7845 110.7394 111.5799 105.6711 108.7685 108.0552 126.2422 109.4195 124.3384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 41 41 41 42 42 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 8 8 9 9 9 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 4 4 4 22 22 22 23 23 23 4 4 4 14 14 14 24 24 24 4 4 4 12 12 12 24 24 24 1 1 1 5 5 5 17 17 17 1 1 1 5 5 5 16 16 16 4 4 18 18 4 4 15 15 8 8 8 27 27 27 28 28 28 12 12 29 29 30 30 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 18 18 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 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 5 16 17 3 11 5 20 21 5 20 21 5 20 21 9 22 23 9 22 23 9 22 23 12 14 24 12 14 24 12 14 24 15 18 15 18 15 18 4 20 21 4 20 21 4 20 21 7 25 26 7 25 26 7 25 26 1 16 17 1 16 17 1 16 17 5 25 26 5 25 26 5 25 26 13 27 28 13 27 28 13 27 28 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 13 34 13 34 2 3 2 3 15 29 30 15 29 30 15 29 30 11 34 11 34 11 34 -179.3835 -58.3791 60.5696 0.1084 -179.9035 -13.938 -134.0234 106.9052 104.3301 -15.7553 -134.8267 -135.1912 104.7235 -14.3479 -12.9167 -137.1579 102.4178 -131.3896 104.3693 -16.055 104.636 -19.6051 -140.0294 72.4776 -164.0225 -45.2073 -173.4769 -49.977 68.8383 -47.1983 76.3016 -164.8832 -102.0598 76.6485 143.2415 -38.0502 18.9576 -162.3342 35.6674 157.381 -85.1064 158.05 -80.2364 37.2762 -79.6707 42.0429 159.5555 -43.3127 -162.8992 74.489 -165.7409 74.6727 -47.9391 71.9206 -47.6659 -170.2777 -57.2579 -176.4289 60.4913 59.1722 -59.9989 176.9214 -178.9727 61.8562 -61.2235 35.0276 155.8995 -84.5428 160.797 -78.3312 41.2265 -83.2219 37.65 157.2076 59.1973 -62.2556 -178.3966 -66.9735 171.5737 55.4327 177.5474 56.0946 -60.0464 -171.9485 -51.3615 69.6658 -47.739 72.848 -166.1247 68.2065 -171.2065 -50.1792 63.4465 -176.0818 -53.9579 -176.9895 -56.5178 65.606 -53.5537 66.918 -170.9582 54.0581 -63.4824 176.1096 -64.7036 177.7559 57.3479 171.684 54.1435 -66.2645 0.3816 -179.7155 -178.4091 1.4938 91.1873 -88.8243 -89.9874 90.0009 -39.1858 -161.2537 82.2183 82.8326 -39.2352 -155.7633 -162.1638 75.7683 -40.7597 9.4664 -170.4403 131.3496 -48.5571 -112.7593 67.3339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11385 LenP2D= 37144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.44D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00232 0.00321 0.00363 0.00420 0.00449 0.00508 0.00630 0.00645 0.01019 0.01257 0.01555 0.01885 0.02123 0.02430 0.02507 0.03235 0.03355 0.03789 0.04053 0.04134 0.04220 0.04259 0.04561 0.04862 0.04914 0.05082 0.05113 0.05205 0.05356 0.05405 0.05508 0.05526 0.05531 0.05577 0.05616 0.05676 0.05871 0.06094 0.06113 0.06425 0.06576 0.06918 0.06986 0.07227 0.07545 0.07947 0.08076 0.09170 0.09433 0.09784 0.10417 0.11001 0.12354 0.13475 0.14455 0.15366 0.15620 0.15874 0.15978 0.15983 0.16002 0.16004 0.16014 0.16037 0.16077 0.16136 0.16324 0.16382 0.16734 0.16961 0.19467 0.19890 0.21941 0.24265 0.24282 0.24642 0.25130 0.25964 0.27426 0.27632 0.28178 0.28593 0.28953 0.29227 0.29317 0.29518 0.29780 0.30943 0.31449 0.32638 0.33661 0.33815 0.33964 0.34006 0.34021 0.34066 0.34106 0.34119 0.34143 0.34156 0.34194 0.34233 0.34244 0.34263 0.34268 0.34313 0.34342 0.34412 0.34533 0.34736 0.34977 0.35081 0.38384 0.44035 0.48922 0.51603 0.52800 0.55075 0.86666 RFO step: Lambda=-5.76879014D-07. 1 2 3 0.00140472 0.00000158 0.00000000 0.00000294 0.00000261 0.00000261 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 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 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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.81771 1.87322 2.65437 1.88146 2.37975 2.98175 2.99672 2.98851 2.90913 2.92787 2.92893 2.93533 2.10194 2.08670 2.08600 2.92991 2.08306 2.08682 2.93301 2.93348 2.09872 2.08900 2.08355 2.92217 2.92298 2.59120 2.82917 2.91785 2.09007 2.09166 2.84620 2.09531 2.10001 2.09096 2.08767 2.08446 2.07657 2.09311 2.09002 2.08401 2.08419 2.09301 2.09010 1.88722 1.88712 1.79863 1.92474 1.92570 1.91705 2.00623 1.89010 1.77655 2.00424 1.90731 2.01275 1.90351 1.85710 1.84878 1.94427 1.92445 1.97900 1.88187 1.88463 1.87325 1.96447 1.90499 1.94921 1.90448 1.86676 1.93727 1.98542 1.85946 1.90776 1.88622 1.88395 1.81705 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-0.00031 -0.00030 -0.00035 -0.00004 -0.00008 -0.00014 0.00017 0.00000 -0.00006 0.00025 0.00013 0.00035 0.00018 0.00006 0.00029 0.00012 -0.00016 0.00007 -0.00011 -0.00117 -0.00084 -0.00061 -0.00028 -0.00310 -0.00381 -0.00365 -0.00436 -0.00114 -0.00185 -0.00193 -0.00149 -0.00220 -0.00228 -0.00163 -0.00234 -0.00242 0.00153 0.00121 0.00209 0.00176 0.00240 0.00208 2.81762 1.87309 2.65460 1.88145 2.37951 2.98201 2.99650 2.98841 2.90882 2.92789 2.92857 2.93538 2.10177 2.08674 2.08593 2.92977 2.08310 2.08700 2.93313 2.93331 2.09870 2.08898 2.08329 2.92199 2.92299 2.59126 2.82863 2.91771 2.09013 2.09159 2.84625 2.09507 2.10005 2.09094 2.08761 2.08452 2.07649 2.09309 2.08996 2.08399 2.08422 2.09299 2.09008 1.88722 1.88733 1.79829 1.92416 1.92621 1.91763 2.00564 1.89046 1.77680 2.00363 1.90723 2.01264 1.90365 1.85751 1.84889 1.94388 1.92508 1.97805 1.88243 1.88474 1.87374 1.96483 1.90409 1.95026 1.90372 1.86643 1.93688 1.98567 1.85943 1.90842 1.88613 1.88353 1.81687 1.97421 1.89113 1.94847 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2.65155 1.10718 -1.00036 -3.04784 -1.09726 3.07838 1.03090 3.13994 1.03240 -1.01508 -3.01893 -0.92782 1.17803 -0.84265 1.24846 -2.92887 1.20496 -2.98711 -0.88126 1.15382 -3.03951 -0.93751 -3.10609 -1.01624 1.08576 -0.93542 1.15444 -3.02675 0.92614 -1.16474 3.02930 -1.09921 3.09309 1.00394 3.01593 0.92505 -1.16410 -0.00042 3.13217 -3.07767 0.05491 -0.20882 2.96508 2.86876 -0.24052 -0.72381 -2.86010 1.39520 1.39485 -0.74144 -2.76932 -2.84962 1.29727 -0.73060 0.18811 -2.94445 2.33958 -0.79299 -1.95223 1.19840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000028 0.007407 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.303753e-06 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 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 10 41 18 42 18 6 7 8 11 6 9 10 19 20 21 9 22 23 12 14 24 25 26 16 17 15 18 13 27 28 15 29 30 31 32 33 34 35 36 37 38 39 40 1.4911 0.9913 1.4046 0.9956 1.2593 1.5779 1.5858 1.5815 1.5394 1.5494 1.5499 1.5533 1.1123 1.1042 1.1039 1.5504 1.1023 1.1043 1.5521 1.5523 1.1106 1.1055 1.1026 1.5463 1.5468 1.3712 1.4971 1.5441 1.106 1.1069 1.5061 1.1088 1.1113 1.1065 1.1047 1.1031 1.0989 1.1076 1.106 1.1028 1.1029 1.1076 1.106 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 18 6 6 6 7 7 8 6 6 6 9 9 10 4 4 4 5 5 20 4 4 4 9 9 22 4 4 4 12 12 14 5 5 5 7 7 25 1 1 1 5 5 16 4 4 15 8 8 8 13 13 27 12 12 12 15 15 29 8 8 8 31 31 32 11 11 13 10 10 10 35 35 36 10 10 10 38 38 39 2 2 3 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 41 42 7 8 11 8 11 11 9 10 19 10 19 19 5 20 21 20 21 21 9 22 23 22 23 23 12 14 24 14 24 24 7 25 26 25 26 26 5 16 17 16 17 17 15 18 18 13 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 3 11 11 108.1297 108.1239 103.0538 110.2792 110.3345 109.8388 114.9486 108.295 101.7886 114.8347 109.2807 115.3219 109.063 106.4039 105.9272 111.3987 110.2626 113.3882 107.8232 107.9815 107.3295 112.5559 109.1478 111.6815 109.1187 106.9575 110.9975 113.7565 106.539 109.3068 108.0727 107.9423 104.1095 113.0917 108.3628 111.6296 110.6945 108.8584 105.5577 108.962 108.911 111.1494 111.4269 110.6581 123.2668 122.8209 113.8062 110.8029 110.1489 109.8776 109.0649 110.1188 106.7404 112.089 110.8166 110.7484 109.2651 108.6 105.0584 110.0773 111.4153 112.4914 108.0097 107.2537 107.3914 124.8816 117.4327 117.6837 110.7969 111.2317 110.2941 107.6816 108.2478 108.4836 110.3839 110.7906 111.1958 108.1823 108.5191 107.6612 119.9446 113.779 126.2498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 41 41 41 42 42 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 8 8 9 9 9 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 4 4 4 22 22 22 23 23 23 4 4 4 14 14 14 24 24 24 4 4 4 12 12 12 24 24 24 1 1 1 5 5 5 17 17 17 1 1 1 5 5 5 16 16 16 4 4 18 18 4 4 15 15 8 8 8 27 27 27 28 28 28 12 12 29 29 30 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 10 10 10 18 18 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 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 5 16 17 3 11 5 20 21 5 20 21 5 20 21 9 22 23 9 22 23 9 22 23 12 14 24 12 14 24 12 14 24 15 18 15 18 15 18 4 20 21 4 20 21 4 20 21 7 25 26 7 25 26 7 25 26 1 16 17 1 16 17 1 16 17 5 25 26 5 25 26 5 25 26 13 27 28 13 27 28 13 27 28 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 13 34 13 34 2 3 2 3 15 29 30 15 29 30 15 29 30 11 34 11 34 11 -179.3631 -59.9127 60.8863 1.222 -177.0175 -24.0431 -147.7675 92.3578 93.1551 -30.5693 -150.444 -147.2522 89.0234 -30.8514 -1.4626 -124.7388 116.6714 -118.9717 117.7521 -0.8377 118.6231 -4.6532 -123.2429 70.6504 -165.5793 -46.7758 -176.439 -52.6687 66.1348 -50.1701 73.6001 -167.5964 -101.1311 74.89 142.8878 -41.0911 19.6551 -164.3237 40.3999 162.8665 -77.6381 165.7119 -71.8215 47.6739 -74.8443 47.6224 167.1177 -40.5838 -161.9393 77.2794 -165.572 73.0726 -47.7087 74.8204 -46.5351 -167.3164 -58.5723 -176.5655 59.505 59.3341 -58.6591 177.4114 -179.6049 62.4019 -61.5276 26.2344 148.5585 -90.0093 150.0467 -87.6293 33.8029 -91.9185 30.4056 151.8378 63.4308 -57.3394 -174.6562 -62.8454 176.3844 59.0676 179.9173 59.1471 -58.1697 -172.9308 -53.1327 67.5233 -48.2484 71.5497 -167.7943 69.0711 -171.1308 -50.4748 66.1262 -174.1306 -53.713 -177.9611 -58.2179 62.1997 -53.5955 66.1477 -173.4347 53.0569 -66.7548 173.5556 -62.9836 177.2046 57.5151 172.8093 52.9976 -66.692 0.043 179.5082 -176.3028 3.1624 -11.7872 170.1044 164.577 -13.5313 -41.406 -163.766 80.05 80.0046 -42.3554 -158.5394 -163.1776 74.4624 -41.7216 10.69 -168.774 133.9283 -45.5357 -111.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 228.1586999999999 AuxInfo=1/0/N:14,16,17,13,12,15,9,7,6,8,5,11,18,10,4,2,3,1/E:(2,3)/CRV:6.3,12.3,13.3,17.1/rA:42OOO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5s7;s1s5;s4;s8;s12;s8;s11s13;s10;s10;s2s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382365 0.000000 3.913001 2.286939 0.000000 4.110018 3.279388 3.371693 0.000000 2.400820 4.889334 4.288850 2.469609 0.000000 2.904209 4.275686 3.501390 1.563511 1.529875 0.000000 4.139221 3.244426 3.838703 1.559664 2.377889 2.453894 0.000000 5.417758 4.403020 4.772315 1.574280 3.442897 2.580646 2.572881 0.000000 2.915951 3.976038 3.904285 2.471530 1.520202 2.383691 1.525164 3.691069 0.000000 1.430974 5.844719 4.758984 3.827130 1.519331 2.545567 3.769157 4.859816 2.536497 0.000000 4.604149 2.300692 2.377086 1.527080 3.656748 2.507518 2.586447 2.537359 3.454286 4.761094 0.000000 6.041053 5.025699 5.059806 2.562056 4.414802 3.173486 3.935732 1.542597 4.919202 5.622884 2.874741 0.000000 6.500842 4.412676 4.542878 3.033174 5.246124 3.855970 4.419002 2.550789 5.492829 6.397399 2.508502 1.527981 0.000000 6.633863 4.491799 5.528378 2.612416 4.590928 3.957202 2.999258 1.541571 4.423211 6.090359 3.236152 2.514794 3.071249 0.000000 5.701576 3.037754 3.138396 2.537413 4.784741 3.439370 3.780227 2.868580 4.757081 5.861361 1.343958 2.529961 1.498782 3.409115 0.000000 2.400513 6.729735 5.883133 4.940914 2.516804 3.896096 4.448297 5.918543 3.020806 1.530962 5.974935 6.883749 7.728387 6.964368 7.168300 0.000000 2.384564 6.925425 5.616529 4.530316 2.511655 3.026087 4.862692 5.256181 3.882938 1.530273 5.456246 5.696194 6.602739 6.657318 6.327027 2.511768 0.000000 4.418071 1.347874 1.215180 2.614708 4.115332 3.270178 3.057387 3.911293 3.564559 4.951308 1.469473 4.336376 3.798446 4.450875 2.365841 6.042953 5.869822 0.000000 3.353844 5.625859 5.273134 2.851624 1.099454 2.151971 2.687682 3.340141 2.145379 2.155675 4.268515 4.403227 5.486722 4.410346 5.288257 2.773310 2.761992 4.952563 0.000000 3.525339 5.187594 4.350861 2.224755 2.163398 1.094755 3.311300 2.599939 3.330143 2.962870 3.153015 2.819127 3.767868 4.123893 3.750419 4.337784 2.887450 4.138769 2.375490 0.000000 2.467645 4.097739 2.769846 2.208966 2.180554 1.096474 3.106007 3.414322 2.846841 2.663832 2.496351 3.721921 4.056371 4.748533 3.378864 4.120775 3.115156 2.893023 3.052880 1.754271 0.000000 4.747293 2.534370 3.707665 2.244577 3.347767 3.343169 1.093000 3.232609 2.183333 4.611155 2.689808 4.516145 4.691277 3.258773 3.845536 5.197847 5.810343 2.794407 3.747490 4.261852 3.778938 0.000000 4.866878 4.153359 4.923766 2.201978 2.764183 3.064851 1.096298 2.560316 2.115140 4.212046 3.432279 4.086017 4.810554 2.697111 4.460036 4.688087 5.205142 4.089500 2.625699 3.687104 3.926058 1.754184 0.000000 5.402620 5.294159 5.516835 2.188045 3.201327 2.684757 2.865172 1.098768 3.710782 4.578004 3.463937 2.146025 3.474961 2.135505 3.901288 5.511533 4.833888 4.761714 2.767507 2.470098 3.698700 3.732245 2.551565 0.000000 3.501069 4.728633 4.872554 3.411743 2.191352 3.367042 2.172760 4.421704 1.094407 2.947488 4.462212 5.772753 6.438552 4.956463 5.757522 2.860182 4.337169 4.521232 2.446205 4.202854 3.892008 2.657704 2.326113 4.279633 0.000000 2.546561 3.532506 3.202275 2.910973 2.185182 2.760128 2.158018 4.361502 1.095950 2.737697 3.435985 5.433267 5.754310 5.094199 4.772697 3.257399 4.167908 3.101473 3.072796 3.815108 2.798576 2.414036 3.005708 4.567674 1.774199 0.000000 5.561199 5.481570 5.048745 2.813673 4.154689 2.840875 4.278558 2.175745 4.956585 5.145201 3.193683 1.096411 2.150195 3.467884 2.959177 6.495680 4.975502 4.563120 4.183126 2.192058 3.283455 5.001638 4.517503 2.449690 5.854345 5.432542 0.000000 7.009656 5.961013 6.142228 3.521507 5.242645 4.127972 4.745351 2.182519 5.786383 6.464584 3.911708 1.097106 2.156742 2.720051 3.444017 7.659297 6.423510 5.376201 5.045233 3.634342 4.755820 5.322871 4.688270 2.483075 6.547070 6.398413 1.747593 0.000000 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0.51657 0.26560 0.51655 0.25472 0.51539 0.27251 0.51551 0.24102 0.51799 0.26362 0.52176 0.24519 0.51571 0.28338 0.51464 0.27095 0.51379 0.23090 0.51402 0.22592 0.51583 0.28361 0.51500 0.27233 0.49893 0.16520 0.48066 0.14784 0.7970 1.7615 1.0009 2.1772 -97.6409 -106.1659 -110.0974 2.4076 0.3279 -6.1026 6.9938 -1.5312 -5.4627 2.4076 0.3279 -6.1026 23.8600 -47.6625 -6.9120 -23.7054 -19.2946 -29.9518 -0.5871 -8.5310 24.4376 7.4286 -3582.4159 -1348.9315 -906.3678 -50.8398 -41.2905 91.5645 -84.4600 14.6430 3.3163 -838.4686 -767.3080 -393.1099 34.4115 -15.8232 0.5466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:14,16,17,13,12,15,9,7,6,8,5,11,18,10,4,2,3,1/E:(2,3)/CRV:6.3,12.3,13.3,17.1/rA:42OOO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5s7;s1s5;s4;s8;s12;s8;s11s13;s10;s10;s2s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.900046 0.000000 5.953450 2.307542 0.000000 4.229395 2.909983 3.841417 0.000000 2.424552 3.806666 5.635436 2.496382 0.000000 2.952075 3.177894 4.544505 1.577872 1.549361 0.000000 4.201528 2.895473 4.340894 1.585796 2.444942 2.476841 0.000000 5.447301 4.444867 4.956273 1.581451 3.342458 2.592374 2.591900 0.000000 2.969427 3.146223 5.149389 2.526526 1.549922 2.404992 1.550441 3.635271 0.000000 1.491070 4.578979 6.568127 3.921310 1.553309 2.614358 3.878328 4.798429 2.621913 0.000000 4.934797 2.431096 2.461081 1.539446 3.789798 2.558861 2.635166 2.529693 3.659473 5.017376 0.000000 6.103796 5.146041 5.183830 2.582441 4.299843 3.174201 3.974817 1.552080 4.899665 5.541363 2.896856 0.000000 6.753560 4.956784 4.318897 3.077421 5.255405 3.912712 4.487481 2.548595 5.601699 6.491960 2.551629 1.544060 0.000000 6.696389 5.090544 5.288697 2.624626 4.534760 3.983128 3.034511 1.552331 4.397875 6.068904 3.196681 2.532168 3.021748 0.000000 6.058141 3.630926 2.818026 2.562404 4.881103 3.496223 3.843891 2.846016 4.949700 6.085431 1.371205 2.530146 1.506143 3.337478 0.000000 2.472430 5.588337 7.738458 5.025546 2.556795 3.966585 4.560455 5.802439 3.104305 1.546344 6.242469 6.746107 7.786416 6.883010 7.391373 0.000000 2.471996 5.621204 7.339293 4.601757 2.561385 3.108602 4.978106 5.174736 3.975162 1.546773 5.640485 5.545702 6.607182 6.607507 6.459573 2.543881 0.000000 4.898342 1.404630 1.259311 2.666406 4.385746 3.347686 3.169032 3.947475 3.933735 5.382348 1.497133 4.378344 3.850744 4.463102 2.403928 6.542844 6.200021 0.000000 3.377588 4.747067 6.416442 2.844697 1.112297 2.185363 2.790668 3.149837 2.183022 2.150773 4.321049 4.157467 5.354869 4.273468 5.265622 2.770375 2.768369 5.162288 0.000000 3.529345 4.118498 5.162286 2.231686 2.231173 1.104235 3.406033 2.650754 3.402670 3.015454 3.069035 2.743384 3.670309 4.190699 3.624614 4.423938 2.939470 4.064996 2.498196 0.000000 2.493355 2.587871 4.046310 2.216896 2.160095 1.103866 2.994190 3.498140 2.753318 2.747037 2.610578 3.903601 4.314441 4.805576 3.595409 4.182248 3.294676 2.934145 3.072559 1.786181 0.000000 4.721705 2.487218 3.789979 2.251858 3.381051 3.282611 1.102306 3.337400 2.209471 4.679599 2.686430 4.625796 4.813125 3.452826 3.911783 5.311897 5.875325 2.776671 3.857278 4.263816 3.521916 0.000000 5.015759 3.966070 5.210710 2.209758 2.949084 3.193861 1.104300 2.524210 2.178278 4.425311 3.373312 4.063298 4.744058 2.574068 4.378675 4.891871 5.449458 4.104261 2.879466 3.938017 3.923343 1.773309 0.000000 5.287510 5.052242 5.898112 2.175857 2.981009 2.672312 2.829585 1.110593 3.513302 4.365790 3.460905 2.170680 3.496282 2.169179 3.897819 5.211858 4.648497 4.797529 2.446888 2.612160 3.741764 3.788099 2.547426 0.000000 3.564630 4.080708 6.097542 3.450833 2.228959 3.399566 2.211204 4.307872 1.105451 3.030690 4.652489 5.688489 6.491946 4.864125 5.921609 2.946381 4.431472 4.917659 2.485112 4.302304 3.820776 2.759007 2.382381 4.003810 0.000000 2.527774 2.539300 4.770819 3.029157 2.166711 2.756322 2.197210 4.399207 1.102569 2.766045 3.782198 5.526596 6.020768 5.181986 5.136489 3.294378 4.206664 3.641206 3.075200 3.822999 2.649492 2.422219 3.057476 4.439763 1.795998 0.000000 5.559197 5.175840 5.405551 2.802152 4.005122 2.801519 4.287774 2.194278 4.900311 5.013334 3.181452 1.106019 2.173255 3.499309 2.939958 6.322309 4.781756 4.553069 3.929720 2.050619 3.452698 5.032556 4.536677 2.501172 5.749342 5.450603 0.000000 7.001164 6.217654 6.198652 3.542491 5.059989 4.112234 4.777488 2.191423 5.710101 6.282460 3.948747 1.106860 2.187461 2.761125 3.465627 7.389872 6.160095 5.437652 4.706301 3.574257 4.926704 5.467420 4.649828 2.491049 6.381890 6.443229 1.775852 0.000000 7.211566 5.595639 4.769366 3.958111 5.935803 4.500608 5.455209 3.501933 6.443724 7.017880 3.324093 2.197811 1.108789 4.090607 2.144731 8.400493 6.936013 4.460024 6.066750 4.067455 4.771344 5.792656 5.781161 4.331311 7.383939 6.791738 2.419247 2.637080 0.000000 7.686689 5.603949 4.750423 3.733015 6.036341 4.810159 4.930758 2.976406 6.218125 7.374118 3.202603 2.198820 1.111276 2.867029 2.138017 8.581653 7.564863 4.422774 6.044325 4.646548 5.273814 5.145744 5.009761 3.934872 7.019052 6.695333 3.078996 2.433752 1.761985 0.000000 7.566998 6.148549 6.196249 3.572378 5.331298 4.778935 4.085133 2.193930 5.362885 6.822618 4.104816 2.679166 3.245947 1.106486 3.967663 7.617771 7.189404 5.442441 4.907816 4.777651 5.662511 4.551948 3.524496 2.566004 5.767752 6.205705 3.704713 2.445368 4.186843 2.867892 0.000000 7.044681 4.807494 4.593822 2.844141 5.101953 4.359293 3.287851 2.209645 4.790149 6.629953 2.865861 2.888788 2.779251 1.104748 2.831262 7.525584 7.242787 3.973203 5.044411 4.656532 4.986267 3.376079 3.055608 3.098628 5.350452 5.396005 3.896887 3.262797 3.862053 2.429573 1.789036 0.000000 6.718034 5.228210 5.722244 2.970718 4.491723 4.296588 2.779788 2.221827 4.096034 6.031497 3.763976 3.505699 4.081149 1.103051 4.191502 6.619307 6.748725 4.836729 4.163966 4.680770 5.140145 3.156105 1.990676 2.479969 4.332699 4.949681 4.365822 3.722362 5.163901 3.936463 1.779058 1.779231 0.000000 6.702302 3.886466 2.396288 3.539419 5.798058 4.392701 4.685926 3.933322 5.770681 6.916126 2.115676 3.531433 2.239159 4.263917 1.098872 8.248237 7.303076 2.513730 6.278508 4.547454 4.279335 4.554009 5.285588 4.994746 6.761481 5.801686 3.880592 4.386412 2.508365 2.632228 4.853912 3.569750 5.089593 0.000000 2.784812 6.342002 8.507577 5.996119 3.524105 4.800455 5.613203 6.797023 4.133309 2.198700 7.134612 7.631116 8.663278 7.942120 8.259803 1.107628 2.750418 7.353952 3.766880 5.155374 4.873055 6.324599 5.992046 6.201227 3.994565 4.157413 7.102558 8.272748 9.197359 9.513115 8.659469 8.577322 7.713937 9.076653 0.000000 3.443138 6.249103 8.313524 5.207894 2.806216 4.283294 4.722795 5.701911 3.429556 2.202972 6.579034 6.685125 7.875153 6.701798 7.660838 1.105988 2.857207 7.077040 2.562214 4.615024 4.745760 5.583979 4.810562 4.940253 3.082486 3.917433 6.320266 7.184091 8.526007 8.599779 7.322529 7.470455 6.373540 8.601029 1.787232 0.000000 2.675109 5.266487 7.511491 5.074352 2.822647 4.253683 4.301971 5.995960 2.773098 2.188678 6.225087 7.100867 8.027058 6.909905 7.478000 1.102808 3.501763 6.349483 3.180379 4.931496 4.389573 4.881094 4.649398 5.509299 2.394357 2.806187 6.807852 7.801831 8.728548 8.758726 7.734526 7.467390 6.524665 8.285481 1.791088 1.792418 0.000000 2.670933 5.328113 6.796522 4.342125 2.836084 2.787979 5.037527 4.928426 4.272669 2.190276 5.158215 5.033557 5.963445 6.444500 5.828436 3.501930 1.102908 5.736173 3.185827 2.388683 2.821494 5.886724 5.616962 4.579193 4.947955 4.424612 4.150604 5.704887 6.159993 6.986880 7.010350 6.983001 6.756926 6.605761 3.742424 3.883198 4.342448 0.000000 2.789398 6.375460 8.159727 5.655048 3.527126 4.137933 5.951086 6.281306 4.808522 2.198956 6.629418 6.618373 7.647011 7.709209 7.459733 2.745865 1.107571 7.062242 3.762469 3.986836 4.158219 6.796454 6.444927 5.744437 5.164004 4.899339 5.806701 7.219722 7.915608 8.629227 8.292082 8.336280 7.821664 8.250798 2.486578 3.153635 3.742066 1.790382 0.000000 3.442165 6.275028 7.908537 4.761406 2.805936 3.432634 5.149497 5.003486 4.282880 2.202931 5.959325 5.363060 6.609546 6.389384 6.687675 2.861344 1.106033 6.730753 2.554991 3.085198 3.918219 6.154025 5.409713 4.287039 4.608213 4.759974 4.637636 5.799117 6.961888 7.496957 6.833992 7.156046 6.510431 7.620842 3.167515 2.732925 3.883683 1.792935 1.786988 0.000000 0.991263 4.739203 6.763712 5.204971 3.295011 3.865488 5.174520 6.381347 3.875583 2.031191 5.874931 6.968790 7.634457 7.661488 6.957785 2.635149 2.642173 5.773948 4.135692 4.306778 3.371737 5.676500 5.959235 6.165498 4.333320 3.396470 6.342738 7.839771 8.022532 8.599123 8.507659 8.028575 7.677821 7.562577 2.529243 3.673381 2.921727 2.925872 2.542196 3.680346 0.000000 4.358643 0.995624 2.347523 3.900916 4.660973 4.105558 3.787380 5.421127 3.923438 5.254027 3.276385 6.072033 5.751163 5.991878 4.339891 6.183429 6.322871 1.958141 5.647689 5.021864 3.389019 3.223385 4.832830 6.046405 4.762336 3.137457 6.087425 7.150936 6.321408 6.364930 7.053796 5.616785 6.101811 4.383544 6.846105 6.935456 5.772843 6.026000 6.975476 7.063993 5.077221 0.000000 0.6052959 0.2973843 0.2493682 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= 225 225 226 226 226 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11338 LenP2D= 36934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.28D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 226 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -810.070907632099 -810.128118696547 -0.057211064448 -810.448575489940 -0.320456793393 -809.034016026894 1.414559463045 -810.411038448633 -1.377022421739 -810.575583547113 -0.164545098480 -810.576655181961 -0.001071634848 -810.577188688385 -0.000533506425 -810.577281192685 -0.000092504299 -810.577293133415 -0.000011940730 -810.577444170039 -0.000151036624 -810.577444602488 -0.000000432449 -810.577444627369 -0.000000024881 -810.577444897679 -0.000000270310 -810.577444949268 -0.000000051589 -810.577444950191 -0.000000000923 -810.577444950295 -0.000000000104 -810.577444950343 -0.000000000048 -810.577444950362 -0.000000000018 -810.577444950 19 8.076955440674e+02 -4.855775188561e+03 1.755262486721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13578801e-01 6.93039551e-01 3.93782699e-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 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 -0.020799272 -0.026706621 -0.001405407 -0.017682893 -0.014297421 0.032565042 0.030476523 -0.040969848 -0.030600843 -0.005602734 0.008410098 -0.000514019 -0.000369803 -0.013337982 -0.003979088 -0.001070750 0.005903143 -0.004580519 -0.000901492 -0.001437925 0.006417812 -0.008815692 -0.004833868 -0.002272829 -0.003067692 -0.005315900 0.010395745 0.016437311 0.022399712 -0.000371660 -0.004731757 0.014849216 0.003947627 0.004891247 0.001133562 -0.001283004 -0.001246221 0.000520783 -0.000315853 0.002144557 -0.001044861 0.001473908 -0.007872134 0.010152253 -0.007160205 0.004659827 0.000753242 0.004071001 0.002586534 0.006750800 -0.004381397 -0.001870569 0.042990680 0.005225186 0.003802651 0.005335093 0.001994908 -0.005171862 0.005610741 -0.004352311 0.002881543 -0.005721846 0.000075801 -0.006319922 -0.003863089 0.001639138 -0.004656500 0.007109659 0.001767359 0.008288687 0.002716535 0.000633232 0.004334284 -0.000736039 0.005887447 0.005692195 -0.003837610 -0.005983393 0.006031437 -0.000619782 -0.004784674 -0.002665363 0.006025098 0.001950780 -0.004276402 -0.000034004 -0.007170540 -0.008862170 0.001182572 0.002651460 -0.003808296 0.005766782 -0.001711380 -0.003824183 -0.005779085 -0.000748440 0.002954033 -0.001177973 0.006718238 -0.003199215 -0.006496419 -0.002291533 0.007081318 0.001006267 -0.004751716 0.001544518 0.005710466 0.003793790 -0.004182174 -0.002779428 0.004297310 -0.006518394 -0.000675648 -0.001196362 0.008353229 -0.000625051 -0.001142493 0.000744394 0.007295083 0.000812390 0.011969172 -0.006606493 -0.007490729 0.002642032 -0.014724891 0.002170221 0.042990680 0.009753739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -810.603135760427 -810.603232100964 -0.000096340537 -810.603229845769 0.000002255195 -810.603662352156 -0.000432506387 -810.603662299051 0.000000053105 -810.603662454103 -0.000000155052 -810.603663115548 -0.000000661445 -810.603663178658 -0.000000063110 -810.603663180152 -0.000000001493 -810.603663180355 -0.000000000204 -810.603663180376 -0.000000000021 -810.603663180 11 8.064678841054e+02 -4.814217526583e+03 1.735272802154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -18.797251 -18.748711 -18.747599 -10.023120 -9.954225 -9.914747 -9.911340 -9.909995 -9.902497 -9.899874 -9.891802 -9.890852 -9.884059 -9.883520 -9.877156 -9.876590 -9.875218 -9.869711 -1.002556 -0.918113 -0.915335 -0.777284 -0.739139 -0.701580 -0.698524 -0.665651 -0.632300 -0.617677 -0.613189 -0.593480 -0.566340 -0.535085 -0.514830 -0.503959 -0.487401 -0.459995 -0.434817 -0.428964 -0.420623 -0.414269 -0.393581 -0.388974 -0.387033 -0.379796 -0.376108 -0.372834 -0.364688 -0.356029 -0.353041 -0.346612 -0.342713 -0.332751 -0.323348 -0.320209 -0.313295 -0.312125 -0.298362 -0.296101 -0.284241 -0.271651 -0.267982 -0.265307 -0.263364 -0.259202 -0.254269 -0.252724 -0.221432 -0.213661 -0.209308 -0.073026 0.026096 0.044243 0.051597 0.079586 0.083280 0.095320 0.103226 0.105626 0.108739 0.114811 0.115596 0.118387 0.129222 0.136835 0.139734 0.143811 0.148887 0.150743 0.157244 0.161108 0.164322 0.169921 0.172313 0.176023 0.177270 0.182986 0.185275 0.189709 0.194666 0.203020 0.204598 0.213171 0.219775 0.224635 0.228589 0.234438 0.241623 0.250906 0.264762 0.276334 0.279679 0.283093 0.286606 0.288853 0.297190 0.303978 0.307464 0.318277 0.324455 0.329158 0.334880 0.340919 0.344783 0.370149 0.372209 0.377076 0.378384 0.400406 0.402310 0.407769 0.415688 0.425673 0.430256 0.437573 0.444206 0.453252 0.463411 0.474593 0.488496 0.490159 0.498814 0.499141 0.516302 0.520342 0.527171 0.545290 0.548128 0.563877 0.572359 0.598688 0.602148 0.620471 0.643783 0.655422 0.663886 0.682848 0.696463 0.722219 0.742565 0.756741 0.769022 0.786014 0.800466 0.820135 0.825198 0.842444 0.857723 0.875415 0.894581 0.909154 0.935068 0.949364 0.951692 0.976250 0.989815 1.004148 1.023726 1.035012 1.036439 1.046052 1.057144 1.075876 1.076763 1.095829 1.113973 1.126191 1.131195 1.133730 1.146743 1.153030 1.174100 1.178712 1.195484 1.209825 1.240024 1.263205 1.282832 1.300212 1.310647 1.323102 1.342852 1.359883 1.388690 1.438202 1.449618 1.547176 1.568743 1.625368 1.729721 1.782611 22.376959 22.501856 22.535746 22.576284 22.612418 22.634431 22.644239 22.657952 22.663903 22.679464 22.696724 22.722587 22.730847 22.753420 22.761759 41.483834 41.539764 41.570887 29.115671 29.117130 29.118327 15.956419 15.961788 15.953991 15.959075 15.954703 15.956994 15.958717 15.957394 15.957305 15.955600 15.955593 15.956407 15.956707 15.955633 15.956769 2.499767 2.845180 2.484984 1.344192 1.420705 1.488283 1.519918 1.454294 1.326777 1.376403 1.436091 1.644862 1.522697 1.475942 1.502855 1.327051 1.430649 1.483225 1.146452 1.181910 1.219664 1.377471 1.752723 1.300795 1.336200 1.326824 1.180172 1.220978 1.256031 1.188620 1.187616 1.147772 1.072605 1.634903 1.659904 1.223853 1.158613 1.207557 1.289740 1.227152 1.589341 1.497270 1.429170 1.370448 1.556357 2.044386 1.595210 1.478397 2.122864 1.720605 2.244246 1.837532 1.944983 1.379941 1.534146 1.139213 1.119062 1.204141 1.309070 1.131518 1.255990 1.558852 1.193431 1.180270 1.172618 1.202536 1.341652 1.207943 1.263513 1.237126 1.280329 1.340098 1.341892 1.308336 1.176541 1.553664 1.292009 1.043491 1.284661 1.302253 1.354021 1.426485 1.334468 1.306870 1.248795 1.610607 1.148908 1.428950 1.576223 1.421637 1.402598 1.622217 1.525990 1.695699 1.264688 1.700858 1.561563 1.898564 1.765251 1.550069 1.612516 1.305826 1.632433 1.573391 1.886179 1.788592 1.888671 1.966916 2.077419 2.486239 2.222343 2.392657 1.640260 1.797394 2.298299 2.023535 1.892060 2.195652 2.498643 2.133510 2.203708 2.243294 1.847104 2.244262 2.205405 2.200644 2.145875 2.092038 2.278409 2.192648 2.002075 2.139850 2.405165 2.243861 2.265253 2.011576 2.414266 2.097945 1.979396 2.462079 2.382567 2.347563 2.400534 2.308538 2.657301 2.631758 2.591221 2.719961 2.828735 2.792690 2.780729 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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 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 42 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|42 H 1S|2S 1.13237 0.85943 0.94315 0.93607 1.10779 1.03704 1.28501 0.34802 0.33726 0.48924 1.13237 0.85934 0.95225 0.90289 1.12759 1.06589 1.25057 0.35582 0.27865 0.50237 1.13252 0.85917 0.97345 0.85875 1.15016 1.17876 1.04858 0.34913 0.32998 0.38269 1.17440 0.81379 0.71698 0.61074 0.86106 0.84614 0.85249 -0.10045 -0.11448 -0.04134 1.17435 0.81400 0.72496 0.57771 0.85401 0.89640 0.86199 -0.01690 0.12858 -0.00027 1.17429 0.81401 0.71680 0.73730 0.83382 0.94009 0.88431 0.07840 0.28146 0.16532 1.17430 0.81408 0.71992 0.68479 0.86446 0.92753 0.86096 0.10856 0.19120 0.13695 1.17437 0.81402 0.72096 0.60787 0.88200 0.86503 0.85051 0.08782 0.10940 0.03159 1.17428 0.81416 0.72116 0.66058 0.85712 0.92424 0.88228 0.11820 0.20960 0.18233 1.17455 0.81390 0.74501 0.49062 0.90282 0.70132 0.87253 0.09607 -0.05304 -0.00825 1.17439 0.81383 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0.47308 0.14899 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 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 -0.475390 -0.427748 -0.263188 0.380662 -0.014835 -0.625811 -0.482761 -0.143563 -0.543945 0.264477 0.213496 -0.485085 -0.458951 -0.760676 -0.355959 -0.752930 -0.753966 0.051019 0.205017 0.215344 0.268301 0.213311 0.200559 0.211079 0.209910 0.264418 0.216312 0.211032 0.222625 0.235961 0.210464 0.236217 0.217512 0.260121 0.199184 0.212193 0.253203 0.251719 0.200378 0.211727 0.330641 0.377925 0.00000 9.59123200e-01 1.14862544e+00 -9.90993145e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4378 2.9195 -0.2519 3.8118 -103.2028 -110.5278 -108.7759 -9.7279 -1.0228 -2.4299 4.2994 -3.0256 -1.2737 -9.7279 -1.0228 -2.4299 58.7292 -25.2381 -12.7759 31.4307 21.9107 -25.4820 0.0660 -7.6395 6.6348 11.0512 -3735.2487 -1499.5600 -867.7171 -188.7330 -112.1428 -152.3087 -28.0950 -46.1706 8.8443 -1016.9526 -790.6756 -410.0084 8.3374 -38.3221 -16.8333 0 -810.6036632 7.306E-9 6.424E-5 3.1964758,-2.2494827,-0.9469931,-7.2324208,-0.7604259,-1.8065677 C01 [X(C15H24O3)] 0.9591232 1.1486254 -0.0990993 @ 0.000079454 0.000045776 -0.000000920 0.000051870 0.000018521 0.000019628 -0.000029978 0.000011796 0.000049675 -0.000201964 0.000057580 -0.000018524 -0.000056219 0.000078037 0.000117857 0.000041128 -0.000106507 0.000019212 0.000093647 -0.000305915 -0.000188461 -0.000010637 0.000024967 0.000050470 0.000079763 0.000134056 0.000009060 0.000013520 -0.000077197 -0.000000852 0.000099677 -0.000194885 0.000232474 -0.000048387 -0.000011466 0.000012354 0.000046713 -0.000014766 -0.000112181 0.000028652 -0.000011312 -0.000026194 -0.000065738 0.000008155 -0.000093630 -0.000078390 0.000003148 -0.000051412 -0.000006173 0.000011113 0.000057879 -0.000035651 0.000173202 -0.000157948 -0.000031774 -0.000046577 -0.000021327 0.000011802 0.000033595 0.000015955 0.000002879 0.000035918 -0.000033298 -0.000049647 0.000046070 0.000036049 0.000023112 0.000058597 0.000001467 -0.000023857 -0.000001137 0.000020238 -0.000000709 -0.000045996 0.000000063 -0.000021215 0.000074975 -0.000010939 0.000005470 -0.000006868 0.000000704 0.000002920 -0.000019251 -0.000021285 -0.000009157 0.000008720 0.000078319 -0.000003809 0.000011717 0.000040122 0.000009625 -0.000007312 0.000010982 0.000020632 0.000017063 0.000029217 0.000013979 -0.000015918 0.000018215 0.000045512 -0.000014802 0.000000075 0.000003565 0.000003938 0.000013981 0.000011477 -0.000012155 -0.000016322 0.000039146 -0.000003943 -0.000012252 -0.000000397 0.000008370 -0.000020309 -0.000017197 0.000008473 -0.000021776 0.000006781 0.000009940 -0.000029073 -0.000056104 0.000012867 -0.000005758 0.000015680 -0.000000585 0.000008465 228.1586999999999 AuxInfo=1/0/N:14,16,17,13,12,15,9,7,6,8,5,11,18,10,4,2,3,1/E:(2,3)/CRV:6.3,12.3,13.3,17.1/rA:42OOO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5s7;s1s5;s4;s8;s12;s8;s11s13;s10;s10;s2s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000134707 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:14,16,17,13,12,15,9,7,6,8,5,11,18,10,4,2,3,1/E:(2,3)/CRV:6.3,12.3,13.3,17.1/rA:42OOO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5s7;s1s5;s4;s8;s12;s8;s11s13;s10;s10;s2s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25950.inp" -scrdir="/scratch/" chk=000134707-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134707 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000349 0.000081 0.022984 0.007470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.617231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.8731598097 228 528 228 69 69 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 42 42 42 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 0 228.1586999999999 AuxInfo=1/0/N:14,16,17,13,12,15,9,7,6,8,5,11,18,10,4,2,3,1/E:(2,3)/CRV:6.3,12.3,13.3,17.1/rA:42OOO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5s7;s1s5;s4;s8;s12;s8;s11s13;s10;s10;s2s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.900047 0.000000 5.953451 2.307543 0.000000 4.229395 2.909983 3.841417 0.000000 2.424552 3.806666 5.635436 2.496382 0.000000 2.952076 3.177895 4.544506 1.577872 1.549361 0.000000 4.201528 2.895474 4.340895 1.585796 2.444942 2.476841 0.000000 5.447301 4.444868 4.956273 1.581452 3.342459 2.592375 2.591900 0.000000 2.969428 3.146223 5.149389 2.526526 1.549922 2.404993 1.550440 3.635272 0.000000 1.491069 4.578978 6.568127 3.921310 1.553309 2.614358 3.878328 4.798430 2.621914 0.000000 4.934797 2.431096 2.461081 1.539446 3.789798 2.558861 2.635166 2.529694 3.659472 5.017376 0.000000 6.103796 5.146041 5.183829 2.582441 4.299844 3.174201 3.974817 1.552081 4.899665 5.541364 2.896856 0.000000 6.753561 4.956785 4.318898 3.077421 5.255406 3.912712 4.487480 2.548595 5.601698 6.491960 2.551629 1.544059 0.000000 6.696389 5.090545 5.288697 2.624626 4.534760 3.983128 3.034511 1.552331 4.397875 6.068905 3.196681 2.532168 3.021748 0.000000 6.058141 3.630927 2.818026 2.562404 4.881103 3.496223 3.843891 2.846016 4.949700 6.085431 1.371206 2.530146 1.506144 3.337478 0.000000 2.472430 5.588336 7.738458 5.025546 2.556794 3.966584 4.560454 5.802439 3.104305 1.546344 6.242468 6.746106 7.786416 6.883010 7.391372 0.000000 2.471996 5.621204 7.339293 4.601757 2.561385 3.108601 4.978105 5.174736 3.975163 1.546773 5.640485 5.545702 6.607182 6.607507 6.459573 2.543880 0.000000 4.898343 1.404631 1.259311 2.666406 4.385747 3.347686 3.169032 3.947475 3.933735 5.382348 1.497132 4.378344 3.850745 4.463102 2.403928 6.542844 6.200021 0.000000 3.377588 4.747067 6.416442 2.844696 1.112297 2.185363 2.790667 3.149837 2.183023 2.150774 4.321048 4.157467 5.354869 4.273468 5.265622 2.770375 2.768369 5.162288 0.000000 3.529346 4.118498 5.162285 2.231686 2.231174 1.104234 3.406032 2.650754 3.402671 3.015454 3.069034 2.743384 3.670309 4.190698 3.624613 4.423937 2.939471 4.064995 2.498196 0.000000 2.493356 2.587871 4.046310 2.216896 2.160096 1.103866 2.994190 3.498140 2.753319 2.747037 2.610578 3.903601 4.314441 4.805576 3.595409 4.182248 3.294676 2.934146 3.072559 1.786180 0.000000 4.721705 2.487218 3.789978 2.251858 3.381050 3.282611 1.102306 3.337400 2.209471 4.679599 2.686429 4.625796 4.813125 3.452827 3.911783 5.311896 5.875325 2.776671 3.857278 4.263815 3.521916 0.000000 5.015760 3.966070 5.210711 2.209759 2.949083 3.193861 1.104300 2.524210 2.178278 4.425312 3.373312 4.063298 4.744057 2.574068 4.378675 4.891870 5.449458 4.104262 2.879466 3.938017 3.923343 1.773309 0.000000 5.287511 5.052242 5.898113 2.175857 2.981009 2.672312 2.829585 1.110592 3.513302 4.365791 3.460904 2.170680 3.496281 2.169180 3.897819 5.211857 4.648497 4.797529 2.446888 2.612160 3.741764 3.788099 2.547426 0.000000 3.564630 4.080708 6.097542 3.450832 2.228958 3.399565 2.211203 4.307872 1.105450 3.030691 4.652488 5.688489 6.491946 4.864125 5.921608 2.946381 4.431472 4.917658 2.485112 4.302303 3.820776 2.759006 2.382381 4.003809 0.000000 2.527775 2.539300 4.770819 3.029157 2.166710 2.756322 2.197210 4.399208 1.102569 2.766045 3.782197 5.526596 6.020768 5.181986 5.136489 3.294378 4.206664 3.641207 3.075200 3.822999 2.649493 2.422219 3.057477 4.439763 1.795998 0.000000 5.559198 5.175840 5.405551 2.802152 4.005123 2.801518 4.287774 2.194278 4.900311 5.013334 3.181453 1.106018 2.173255 3.499309 2.939958 6.322309 4.781756 4.553069 3.929720 2.050619 3.452698 5.032556 4.536677 2.501172 5.749341 5.450603 0.000000 7.001165 6.217655 6.198652 3.542491 5.059989 4.112234 4.777488 2.191422 5.710101 6.282461 3.948748 1.106861 2.187460 2.761125 3.465627 7.389872 6.160096 5.437652 4.706301 3.574257 4.926705 5.467420 4.649828 2.491049 6.381890 6.443229 1.775852 0.000000 7.211567 5.595640 4.769366 3.958111 5.935803 4.500608 5.455209 3.501933 6.443724 7.017881 3.324093 2.197810 1.108789 4.090607 2.144731 8.400492 6.936013 4.460024 6.066750 4.067455 4.771344 5.792656 5.781162 4.331311 7.383938 6.791738 2.419247 2.637081 0.000000 7.686689 5.603950 4.750423 3.733015 6.036341 4.810159 4.930758 2.976406 6.218125 7.374119 3.202604 2.198819 1.111276 2.867029 2.138017 8.581653 7.564863 4.422774 6.044324 4.646548 5.273814 5.145744 5.009761 3.934871 7.019051 6.695333 3.078995 2.433751 1.761985 0.000000 7.566999 6.148550 6.196249 3.572378 5.331299 4.778935 4.085134 2.193930 5.362885 6.822619 4.104817 2.679167 3.245947 1.106486 3.967663 7.617771 7.189404 5.442442 4.907816 4.777651 5.662512 4.551948 3.524496 2.566005 5.767753 6.205706 3.704713 2.445367 4.186843 2.867892 0.000000 7.044682 4.807494 4.593822 2.844141 5.101954 4.359293 3.287851 2.209645 4.790148 6.629953 2.865861 2.888788 2.779251 1.104748 2.831262 7.525584 7.242787 3.973202 5.044411 4.656531 4.986267 3.376079 3.055609 3.098628 5.350452 5.396005 3.896887 3.262796 3.862053 2.429574 1.789037 0.000000 6.718034 5.228211 5.722245 2.970719 4.491723 4.296588 2.779788 2.221827 4.096033 6.031497 3.763976 3.505700 4.081149 1.103052 4.191502 6.619306 6.748725 4.836730 4.163966 4.680770 5.140146 3.156105 1.990676 2.479969 4.332698 4.949682 4.365822 3.722362 5.163902 3.936464 1.779058 1.779231 0.000000 6.702302 3.886466 2.396289 3.539419 5.798058 4.392701 4.685927 3.933322 5.770681 6.916127 2.115677 3.531432 2.239160 4.263917 1.098872 8.248237 7.303076 2.513731 6.278508 4.547454 4.279335 4.554009 5.285588 4.994746 6.761481 5.801687 3.880592 4.386411 2.508365 2.632227 4.853912 3.569750 5.089593 0.000000 2.784812 6.342001 8.507577 5.996119 3.524104 4.800455 5.613202 6.797023 4.133309 2.198700 7.134612 7.631116 8.663278 7.942120 8.259803 1.107628 2.750418 7.353951 3.766880 5.155374 4.873055 6.324599 5.992046 6.201227 3.994565 4.157413 7.102558 8.272749 9.197359 9.513114 8.659469 8.577322 7.713936 9.076653 0.000000 3.443138 6.249103 8.313524 5.207894 2.806216 4.283294 4.722794 5.701911 3.429557 2.202973 6.579034 6.685125 7.875153 6.701799 7.660838 1.105989 2.857207 7.077041 2.562214 4.615024 4.745760 5.583980 4.810562 4.940253 3.082486 3.917433 6.320266 7.184092 8.526007 8.599780 7.322529 7.470455 6.373540 8.601029 1.787232 0.000000 2.675109 5.266486 7.511491 5.074352 2.822646 4.253683 4.301970 5.995959 2.773098 2.188678 6.225086 7.100866 8.027058 6.909905 7.477999 1.102808 3.501763 6.349483 3.180379 4.931496 4.389573 4.881094 4.649398 5.509299 2.394357 2.806187 6.807852 7.801831 8.728548 8.758725 7.734526 7.467389 6.524665 8.285481 1.791088 1.792418 0.000000 2.670933 5.328113 6.796522 4.342125 2.836085 2.787979 5.037527 4.928426 4.272670 2.190276 5.158215 5.033557 5.963446 6.444501 5.828436 3.501930 1.102908 5.736174 3.185827 2.388684 2.821494 5.886724 5.616963 4.579193 4.947956 4.424613 4.150604 5.704887 6.159993 6.986880 7.010350 6.983001 6.756926 6.605762 3.742424 3.883199 4.342448 0.000000 2.789397 6.375460 8.159728 5.655048 3.527126 4.137933 5.951086 6.281306 4.808523 2.198956 6.629417 6.618373 7.647011 7.709209 7.459732 2.745866 1.107571 7.062242 3.762469 3.986836 4.158219 6.796454 6.444928 5.744437 5.164005 4.899339 5.806701 7.219723 7.915608 8.629227 8.292083 8.336280 7.821664 8.250799 2.486579 3.153636 3.742066 1.790381 0.000000 3.442165 6.275028 7.908537 4.761406 2.805936 3.432634 5.149497 5.003486 4.282881 2.202931 5.959325 5.363060 6.609546 6.389384 6.687674 2.861344 1.106033 6.730753 2.554991 3.085198 3.918218 6.154024 5.409713 4.287039 4.608213 4.759974 4.637636 5.799118 6.961888 7.496957 6.833992 7.156046 6.510431 7.620842 3.167515 2.732926 3.883682 1.792935 1.786988 0.000000 0.991263 4.739203 6.763712 5.204970 3.295011 3.865488 5.174520 6.381347 3.875583 2.031190 5.874931 6.968790 7.634458 7.661488 6.957785 2.635149 2.642173 5.773948 4.135692 4.306778 3.371737 5.676500 5.959235 6.165498 4.333320 3.396469 6.342738 7.839772 8.022532 8.599123 8.507660 8.028575 7.677821 7.562578 2.529243 3.673382 2.921726 2.925873 2.542196 3.680346 0.000000 4.358643 0.995624 2.347523 3.900915 4.660973 4.105558 3.787381 5.421127 3.923438 5.254027 3.276385 6.072033 5.751163 5.991878 4.339891 6.183429 6.322871 1.958141 5.647689 5.021864 3.389019 3.223385 4.832831 6.046405 4.762336 3.137457 6.087425 7.150936 6.321408 6.364930 7.053796 5.616784 6.101811 4.383545 6.846105 6.935456 5.772843 6.026000 6.975476 7.063994 5.077221 0.000000 C15H24O3 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 0 228.1586999999999 AuxInfo=1/0/N:14,16,17,13,12,15,9,7,6,8,5,11,18,10,4,2,3,1/E:(2,3)/CRV:6.3,12.3,13.3,17.1/rA:42OOO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s4;s5s7;s1s5;s4;s8;s12;s8;s11s13;s10;s10;s2s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6052959 0.2973843 0.2493682 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= 12246 NPrTT= 61176 LenC2= 11338 LenP2D= 36934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.28D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 226 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -810.120482651501 -810.155810898335 -0.035328246834 -810.471122303478 -0.315311405143 -810.270863570162 0.200258733316 -810.582440201156 -0.311576630993 -810.602044364375 -0.019604163219 -810.603135238468 -0.001090874092 -810.603227383510 -0.000092145043 -810.603229467843 -0.000002084333 -810.603646741013 -0.000417273169 -810.603646942215 -0.000000201202 -810.603647222833 -0.000000280618 -810.603647505141 -0.000000282308 -810.603647542703 -0.000000037562 -810.603647545772 -0.000000003070 -810.603647546297 -0.000000000524 -810.603647546405 -0.000000000109 -810.603647546390 0.000000000015 -810.603647546 18 8.064679387455e+02 -4.814217733028e+03 1.735272986927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791234. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.25D+02 5.85D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 8.67D+01 2.04D+00. 126 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.53D-01 6.47D-02. 126 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 5.70D-05 6.82D-04. 60 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 4.58D-09 7.58D-06. 5 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 7.60D-13 1.06D-07. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 7.95D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 570 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.243 -8.703 166.692 -10.843 4.608 140.849 310.818 -15.988 294.386 -32.603 10.607 237.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3760.500S 2017-07-12T18:46:51.000+02:00 -18.79725 -18.74871 -18.74760 -10.02312 -9.95422 -9.91474 -9.91134 -9.90999 -9.90250 -9.89987 -9.89180 -9.89084 -9.88406 -9.88352 -9.87716 -9.87659 -9.87521 -9.86971 -1.00256 -0.91811 -0.91533 -0.77728 -0.73914 -0.70158 -0.69852 -0.66565 -0.63230 -0.61768 -0.61319 -0.59348 -0.56634 -0.53508 -0.51483 -0.50396 -0.48740 -0.45999 -0.43481 -0.42896 -0.42062 -0.41427 -0.39358 -0.38897 -0.38703 -0.37980 -0.37611 -0.37283 -0.36469 -0.35603 -0.35304 -0.34661 -0.34271 -0.33275 -0.32335 -0.32021 -0.31329 -0.31212 -0.29836 -0.29610 -0.28424 -0.27165 -0.26798 -0.26530 -0.26336 -0.25920 -0.25427 -0.25272 -0.22143 -0.21366 -0.20931 -0.07303 0.02610 0.04424 0.05159 0.07959 0.08328 0.09532 0.10323 0.10563 0.10874 0.11481 0.11560 0.11839 0.12922 0.13684 0.13974 0.14381 0.14889 0.15075 0.15725 0.16111 0.16433 0.16992 0.17232 0.17602 0.17727 0.18299 0.18528 0.18971 0.19467 0.20302 0.20460 0.21318 0.21978 0.22464 0.22859 0.23444 0.24163 0.25091 0.26476 0.27634 0.27969 0.28309 0.28660 0.28885 0.29719 0.30398 0.30746 0.31828 0.32446 0.32916 0.33487 0.34092 0.34478 0.37016 0.37222 0.37709 0.37839 0.40041 0.40231 0.40777 0.41568 0.42567 0.43025 0.43757 0.44421 0.45325 0.46341 0.47460 0.48850 0.49016 0.49882 0.49914 0.51631 0.52032 0.52718 0.54529 0.54813 0.56388 0.57235 0.59870 0.60215 0.62049 0.64380 0.65541 0.66389 0.68283 0.69648 0.72223 0.74257 0.75674 0.76902 0.78602 0.80047 0.82014 0.82521 0.84244 0.85773 0.87541 0.89458 0.90916 0.93507 0.94937 0.95169 0.97625 0.98981 1.00415 1.02373 1.03502 1.03645 1.04605 1.05715 1.07588 1.07677 1.09583 1.11397 1.12619 1.13120 1.13373 1.14674 1.15303 1.17410 1.17871 1.19549 1.20983 1.24003 1.26320 1.28284 1.30022 1.31065 1.32312 1.34285 1.35989 1.38869 1.43821 1.44964 1.54718 1.56875 1.62536 1.72972 1.78262 22.37696 22.50186 22.53575 22.57628 22.61242 22.63443 22.64424 22.65795 22.66390 22.67947 22.69673 22.72259 22.73085 22.75342 22.76176 41.48383 41.53977 41.57089 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 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 -0.475384 -0.427727 -0.263196 0.380715 -0.014514 -0.625950 -0.482743 -0.143492 -0.544144 0.264342 0.213575 -0.485166 -0.458924 -0.760675 -0.356037 -0.752873 -0.754006 0.051005 0.204975 0.215331 0.268339 0.213304 0.200566 0.211070 0.209934 0.264471 0.216319 0.211038 0.222622 0.235956 0.210460 0.236194 0.217503 0.260144 0.199171 0.212179 0.253186 0.251737 0.200389 0.211741 0.330643 0.377923 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 O O O C C C C C C C C C C C C C C C -0.144742 -0.049804 -0.263196 0.380715 0.190461 -0.142280 -0.068873 0.067578 -0.069739 0.264342 0.213575 -0.057809 -0.000346 -0.096518 -0.095893 -0.088337 -0.090140 0.051005 0.00000 -9.86004057e-01 -1.12469124e+00 -1.08992011e-01 1.94243412e+02 -8.70284644e+00 1.66692117e+02 -1.08431743e+01 4.60804127e+00 1.40849401e+02 -4.0512 -0.0007 -0.0005 0.0004 11.7112 17.9556 42.6397 46.3201 56.9720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.5002 46.2978 56.9459 63.1161 122.1205 140.8938 172.4623 180.8869 190.2293 215.8657 229.2362 239.8084 249.6580 270.7098 272.3934 280.5113 305.9750 314.5002 334.6114 348.0808 370.2467 385.6014 416.3541 437.6255 462.3744 493.0729 521.0782 534.8265 556.8637 562.3352 605.5365 624.1157 654.7865 704.7404 730.5471 755.2028 781.0126 807.3376 833.1206 869.9461 873.7458 897.7905 912.1051 913.6305 928.5201 953.2201 964.1526 971.9210 978.8585 992.9822 1005.2054 1022.0389 1029.5746 1043.9966 1067.8066 1081.1493 1102.8666 1108.7586 1113.2881 1119.7366 1130.7070 1149.6911 1185.6089 1195.3758 1197.5836 1216.2082 1237.0546 1252.2177 1272.9769 1284.8323 1290.3482 1295.7106 1302.5883 1311.3867 1318.7245 1325.6281 1343.7681 1346.4082 1359.5793 1369.0035 1374.0611 1390.1527 1390.8925 1446.1414 1458.9847 1461.6915 1466.9073 1469.0302 1474.8411 1475.5607 1482.4721 1484.3110 1488.1885 1494.1144 1601.6709 1640.2000 2946.3356 2955.7106 2967.5940 2970.5423 2974.9533 2981.0602 2992.6163 3004.7429 3007.1508 3013.3051 3021.8870 3047.7397 3055.6255 3063.6361 3068.8274 3072.4414 3078.7935 3085.8631 3093.6488 3094.9508 3097.7434 3114.5704 3511.7575 3551.3576 4.0356 5.5963 5.0090 3.5096 3.5323 2.4978 1.6507 2.6064 2.8204 1.1161 2.3299 2.4377 1.4403 1.1420 1.6687 2.4526 2.4408 4.2967 2.7098 3.2532 2.1608 2.8774 2.7612 3.2011 3.2936 3.0035 2.3570 2.8537 2.7000 2.9630 4.5109 1.5579 2.5244 2.6762 4.4441 3.5178 2.3629 1.9478 2.1368 2.3094 2.0103 1.6192 2.2008 1.5957 1.6485 2.1773 1.6790 1.6686 1.6421 1.8824 2.3563 1.9700 2.5530 1.9558 1.8545 2.1349 1.4964 1.6914 2.2721 2.0931 1.7008 1.7240 1.4506 1.9302 1.9094 1.9582 1.4782 1.4763 1.4983 1.3461 1.4377 2.0190 1.2624 1.3643 1.6183 1.5301 1.4643 1.6680 1.8022 1.7394 1.2222 1.2075 1.2129 1.0907 1.0577 1.0513 1.0780 1.0781 1.0670 1.0721 1.0709 1.0668 1.0860 1.0573 7.6988 7.3987 1.0827 1.0638 1.0810 1.0373 1.0376 1.0374 1.0738 1.0833 1.0618 1.0602 1.0630 1.1010 1.0984 1.0975 1.0982 1.0999 1.1024 1.0985 1.0990 1.1006 1.0982 1.0902 1.0638 1.0660 0.0043 0.0071 0.0096 0.0082 0.0310 0.0292 0.0289 0.0502 0.0601 0.0306 0.0721 0.0826 0.0529 0.0493 0.0730 0.1137 0.1346 0.2504 0.1788 0.2322 0.1745 0.2521 0.2820 0.3612 0.4149 0.4302 0.3771 0.4809 0.4933 0.5520 0.9745 0.3575 0.6377 0.7831 1.3974 1.1821 0.8492 0.7480 0.8738 1.0297 0.9042 0.7690 1.0787 0.7848 0.8374 1.1656 0.9196 0.9287 0.9270 1.0936 1.4028 1.2124 1.5945 1.2559 1.2458 1.4703 1.0723 1.2251 1.6591 1.5462 1.2811 1.3426 1.2014 1.6251 1.6135 1.7066 1.3328 1.3640 1.4305 1.3093 1.4104 1.9971 1.2620 1.3823 1.6582 1.5842 1.5579 1.7815 1.9628 1.9207 1.3595 1.3749 1.3825 1.3439 1.3265 1.3234 1.3667 1.3707 1.3675 1.3753 1.3867 1.3848 1.4171 1.3906 11.6364 11.7273 5.5375 5.4756 5.6088 5.3928 5.4106 5.4319 5.6659 5.7626 5.6572 5.6719 5.7194 6.0256 6.0423 6.0692 6.0935 6.1175 6.1566 6.1631 6.1971 6.2116 6.2090 6.2307 7.7296 7.9211 0.5373 0.2240 0.2345 1.9064 0.8223 2.1657 0.1137 0.8579 0.2287 2.8776 1.8961 0.8466 1.2218 102.3070 12.6753 4.3886 5.0523 3.5893 3.3893 3.2175 1.1047 1.6120 3.8929 3.3155 3.0593 2.4858 4.1228 18.9687 4.3886 15.9110 6.6052 84.0183 23.9220 4.6480 33.5162 15.0426 11.8028 2.6895 2.9067 9.4539 16.3350 7.5033 4.7247 2.0017 8.1926 58.0165 4.9555 3.0893 8.3857 17.4294 14.3488 39.7108 9.7662 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