Gaussian 09 GINC-KIMIK2109 CBGUSER 000154351 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 1 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22677.inp" -scrdir="/scratch/" chk=000154351.chk nprocshared=8 mem=21GB #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 000154351 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 4 45 17 46 5 10 11 12 6 7 8 9 18 8 13 14 9 15 16 19 20 21 22 17 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.4485 0.9695 1.4215 0.9725 1.4889 1.5331 1.5332 1.5333 1.4754 1.4752 1.5265 1.5264 1.092 1.5495 1.5482 1.5433 1.5494 1.5433 1.5482 1.0928 1.096 1.0944 1.0933 1.5158 1.0935 1.0983 1.0946 1.0943 1.0935 1.0892 1.0974 1.09 1.0965 1.0968 1.0963 1.0885 1.0979 1.0947 1.0979 1.0887 1.0947 1.0967 1.0965 1.0963 1.0919 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 17 5 5 5 10 10 11 1 1 6 3 3 3 8 8 9 4 4 4 8 8 13 4 4 4 9 9 15 5 5 5 6 6 19 5 5 5 7 7 21 3 3 3 17 17 23 3 3 3 25 25 26 3 3 3 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 2 2 2 10 10 43 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 45 46 10 11 12 11 12 12 6 7 7 8 9 18 9 18 18 8 13 14 13 14 14 9 15 16 15 16 16 6 19 20 19 20 20 7 21 22 21 22 22 17 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 10 43 44 43 44 44 103.6053 107.5507 110.644 110.6366 110.6298 108.2743 108.2937 108.2747 108.7858 108.8005 119.7918 108.7943 108.7895 109.0623 110.2264 108.2548 111.6639 109.4257 107.2654 115.3448 107.3749 109.9916 107.0944 109.4336 115.3434 107.2722 109.9887 107.3734 107.0854 112.2665 111.9112 111.668 105.5844 108.2771 106.7806 112.2669 112.124 111.9158 107.1798 105.9159 107.0502 109.277 110.8537 107.4716 113.6627 109.7729 105.5735 108.7465 109.0291 109.7512 108.4183 111.0349 109.8189 112.1099 106.3296 111.54 106.4744 113.2522 106.5922 111.036 111.5279 111.8061 107.3422 107.3335 107.5665 113.824 109.8681 112.7197 105.6395 108.4195 105.8358 109.892 113.7255 112.7865 105.5848 105.8213 108.4943 111.5201 111.0596 111.8004 107.3316 107.5782 107.3213 109.5655 105.9185 105.6063 113.1601 113.521 108.53 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 45 45 46 46 46 10 10 10 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 1 1 1 7 7 7 1 1 1 6 6 6 3 3 3 9 9 9 18 18 18 3 3 3 8 8 8 18 18 18 4 4 4 13 13 13 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 8 8 8 13 13 13 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 15 15 15 3 3 3 23 23 23 24 24 24 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 4 17 17 17 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 7 10 43 44 8 9 18 8 9 18 8 9 18 17 23 24 17 23 24 17 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 13 14 8 13 14 9 15 16 9 15 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 5 19 20 5 19 20 5 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 21 22 5 21 22 5 21 22 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 43 44 2 43 44 2 43 44 -65.8167 66.2646 -59.1245 178.5036 63.4928 179.9909 -59.9069 62.1072 59.9945 -179.9032 -57.8892 -59.993 60.1092 -177.8767 -61.2532 64.7782 179.6817 60.1487 -173.82 -58.9164 177.3408 -56.6278 58.2757 162.7923 -79.1739 41.1511 41.3858 159.4196 -80.2554 -75.8185 42.2153 162.5403 62.7676 178.7433 -65.4365 -175.8177 -59.8419 55.9782 -58.6258 57.35 173.1701 176.0473 -67.7723 51.4248 50.1036 166.284 -74.5189 -176.0421 -51.4181 67.7715 -50.1053 74.5187 -166.2917 175.3091 56.7805 -62.8662 56.101 -62.4276 177.9256 -66.2974 175.174 55.5273 -175.3104 63.959 -56.3544 -56.0993 -176.83 62.8566 64.2691 -56.4616 -176.775 -50.9794 71.2173 -174.7181 -167.0902 -44.8936 69.1711 76.7047 -161.0987 -47.034 -173.8206 -54.1496 66.333 -56.2927 63.3782 -176.1392 61.8074 -178.5217 -58.0391 66.0517 -175.7251 -57.9587 -58.2756 59.9476 177.7139 -174.6568 -56.4336 61.3327 50.9821 174.5246 -71.4402 -76.7037 46.8387 160.8739 167.1043 -69.3532 44.6819 175.05 -66.8433 57.2437 -60.6157 57.4911 -178.4219 55.7572 173.8639 -62.049 54.1687 173.8371 -66.3196 -63.371 56.2974 176.1406 178.5378 -61.7938 58.0494 -178.4404 -60.4953 63.78 57.1572 175.1023 -60.6224 -60.8128 57.1323 -178.5924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 12880 NPrTT= 63279 LenC2= 12134 LenP2D= 39410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.25D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00154 0.00211 0.00230 0.00241 0.00249 0.00272 0.00341 0.00500 0.00610 0.00639 0.00663 0.00792 0.01331 0.02013 0.02569 0.03299 0.03540 0.03885 0.04603 0.04637 0.04761 0.04793 0.04808 0.04892 0.04993 0.05033 0.05043 0.05456 0.05470 0.05479 0.05525 0.05559 0.05583 0.05589 0.05599 0.05627 0.05674 0.05803 0.05835 0.05941 0.06049 0.06261 0.06485 0.06650 0.06997 0.07829 0.08044 0.08340 0.08671 0.08827 0.09734 0.10773 0.11376 0.12369 0.13910 0.14251 0.14640 0.15074 0.15402 0.15553 0.15814 0.15819 0.15955 0.15963 0.15999 0.15999 0.16000 0.16001 0.16002 0.16004 0.16006 0.16029 0.16035 0.16069 0.16115 0.16189 0.16239 0.17152 0.17809 0.18509 0.19101 0.20554 0.22544 0.23380 0.24959 0.25983 0.27068 0.27842 0.28038 0.28144 0.28214 0.28536 0.29146 0.29486 0.30587 0.31968 0.32528 0.33522 0.33919 0.33980 0.34000 0.34042 0.34048 0.34073 0.34096 0.34105 0.34172 0.34220 0.34264 0.34271 0.34284 0.34290 0.34309 0.34359 0.34398 0.34462 0.34496 0.34574 0.34680 0.34834 0.34904 0.34955 0.35047 0.35677 0.36194 0.36773 0.39260 0.40740 0.49729 0.52991 0.55635 RFO step: Lambda=-4.98396854D-08. 1 2 0.00121261 0.00000086 0.00000069 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.77561 1.90248 2.76184 1.87032 2.99815 2.91517 2.89218 2.88943 2.85336 2.85367 2.90984 2.90966 2.08865 2.95340 2.92804 2.94811 2.95405 2.94979 2.92776 2.08863 2.08575 2.08633 2.08929 2.90642 2.07894 2.08546 2.08049 2.07564 2.07788 2.07577 2.08092 2.07650 2.08894 2.08448 2.08172 2.08502 2.08772 2.08941 2.08794 2.08600 2.08942 2.08426 2.08877 2.08164 2.09698 2.09595 1.89492 1.93824 1.94296 1.91386 1.95063 1.90277 1.86419 1.88766 1.92860 1.92812 2.11426 1.96082 1.96443 1.79163 1.91054 1.91078 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2.07894 2.08545 2.08050 2.07563 2.07785 2.07577 2.08093 2.07651 2.08893 2.08449 2.08170 2.08501 2.08772 2.08940 2.08793 2.08601 2.08941 2.08427 2.08876 2.08163 2.09695 2.09592 1.89499 1.93819 1.94304 1.91379 1.95051 1.90286 1.86424 1.88764 1.92876 1.92813 2.11430 1.96073 1.96461 1.79170 1.91028 1.91088 1.92231 1.84985 1.86331 2.02636 1.88007 1.94468 1.89315 1.85475 2.02632 1.86323 1.93946 1.88144 1.89257 1.94735 1.92107 1.96311 1.86448 1.86663 1.89747 1.94828 1.96517 1.91872 1.86397 1.87101 1.89308 2.03079 1.88701 1.86285 1.90837 1.88784 1.88165 1.89696 1.91289 1.91440 1.90891 1.91800 1.91258 1.91398 1.89241 1.91144 1.91268 1.92069 1.91240 1.93191 1.92247 1.92989 1.90833 1.89398 1.87611 1.99496 1.91259 1.93426 1.88233 1.88164 1.85190 1.91142 1.99400 1.93565 1.88409 1.85214 1.88049 1.92190 1.93115 1.92960 1.90851 1.87669 1.89491 1.76524 1.94501 1.94353 1.95147 1.95235 1.90399 -1.18675 1.20095 -3.11011 1.09687 -1.03352 -3.13353 -0.96757 1.09871 1.04246 -3.07477 -1.00849 -1.05047 1.11549 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-0.97853 -0.95297 1.11859 -3.02320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.005506 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.231610e-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 R46 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 4 45 17 46 5 10 11 12 6 7 8 9 18 8 13 14 9 15 16 19 20 21 22 17 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.4688 1.0068 1.4615 0.9897 1.5866 1.5426 1.5305 1.529 1.5099 1.5101 1.5398 1.5397 1.1053 1.5629 1.5495 1.5601 1.5632 1.561 1.5493 1.1053 1.1037 1.104 1.1056 1.538 1.1001 1.1036 1.1009 1.0984 1.0996 1.0985 1.1012 1.0988 1.1054 1.1031 1.1016 1.1033 1.1048 1.1057 1.1049 1.1039 1.1057 1.1029 1.1053 1.1016 1.1097 1.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 17 5 5 5 10 10 11 1 1 6 3 3 3 8 8 9 4 4 4 8 8 13 4 4 4 9 9 15 5 5 5 6 6 19 5 5 5 7 7 21 3 3 3 17 17 23 3 3 3 25 25 26 3 3 3 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 2 2 2 10 10 43 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 45 46 10 11 12 11 12 12 6 7 7 8 9 18 9 18 18 8 13 14 13 14 14 9 15 16 15 16 16 6 19 20 19 20 20 7 21 22 21 22 22 17 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 10 43 44 43 44 44 108.5707 111.0532 111.3237 109.6562 111.7629 109.0205 106.8105 108.1552 110.5008 110.473 121.1384 112.3467 112.5538 102.6528 109.4658 109.4796 110.1387 105.9924 106.7595 116.1041 107.7234 111.4141 108.4687 106.2612 116.1039 106.756 111.1264 107.7989 108.4354 111.5733 110.0789 112.4707 106.8308 106.9427 108.7199 111.6307 112.5901 109.9325 106.7986 107.1998 108.4715 116.3473 108.1176 106.7281 109.3462 108.1717 107.8144 108.6856 109.5929 109.692 109.3749 109.8915 109.587 109.6623 108.4261 109.5186 109.5896 110.0468 109.5722 110.6901 110.1468 110.5782 109.3407 108.5139 107.4948 114.2994 109.5841 110.8235 107.8506 107.8094 106.1106 109.5158 114.2482 110.9034 107.95 106.121 107.7445 110.1159 110.6452 110.5592 109.351 107.5267 108.5702 101.1608 111.4267 111.3501 111.8158 111.859 109.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 45 45 46 46 46 10 10 10 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 1 1 1 7 7 7 1 1 1 6 6 6 3 3 3 9 9 9 18 18 18 3 3 3 8 8 8 18 18 18 4 4 4 13 13 13 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 8 8 8 13 13 13 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 15 15 15 3 3 3 23 23 23 24 24 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 4 4 17 17 17 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 7 10 43 44 8 9 18 8 9 18 8 9 18 17 23 24 17 23 24 17 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 13 14 8 13 14 9 15 16 9 15 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 5 19 20 5 19 20 5 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 21 22 5 21 22 5 21 22 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 43 44 2 43 44 2 43 -67.9851 68.808 -178.0912 62.9398 -59.1059 -179.6101 -55.4942 62.8861 59.6635 -176.2205 -57.8403 -60.2612 63.8547 -177.765 -56.4428 66.9932 -177.2563 64.6561 -171.9079 -56.1574 -178.6998 -55.2638 60.4868 166.4613 -74.0593 46.2943 44.3497 163.8291 -75.8173 -71.4342 48.0452 168.3988 59.2286 178.8537 -61.6264 -178.7907 -59.1656 60.3543 -61.5737 58.0514 177.5713 -174.6213 -59.9738 61.089 53.9135 168.561 -70.3762 174.9047 -60.9694 60.0477 -53.6184 70.5076 -168.4753 -173.3639 68.2095 -53.1883 60.8239 -57.6027 -179.0005 -59.9972 -178.4238 60.1785 173.9246 53.8105 -67.2476 -60.382 179.5038 58.4458 60.0379 -60.0763 178.8657 -53.942 66.4095 -177.3159 -167.9275 -47.576 68.6986 73.2192 -166.4293 -50.1547 -171.2159 -50.1751 68.4957 -57.7432 63.2976 -178.0316 62.9773 -175.9819 -57.311 68.1074 -170.7202 -53.9492 -53.3402 67.8322 -175.3968 -171.7474 -50.575 66.1961 53.2406 176.7017 -67.2009 -73.9213 49.5398 165.6373 167.3858 -69.1531 46.9443 168.6771 -70.1076 51.8875 -69.7476 51.4678 173.4629 48.5618 169.7772 -68.2277 49.8367 170.8406 -68.8422 -63.9788 57.025 177.3422 175.6207 -63.3754 56.9417 -174.5585 -55.8697 66.8228 62.6442 -178.667 -55.9745 -54.5177 64.1711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 0.000000 7.793354 0.000000 5.630517 3.742198 0.000000 1.448499 6.706452 4.236349 0.000000 4.214085 4.243739 1.488891 2.883319 0.000000 2.377235 6.633890 3.846669 1.475362 2.554124 0.000000 2.377298 5.651440 3.846501 1.475174 2.554002 2.552554 0.000000 3.748597 5.692931 2.451798 2.469476 1.526465 1.549511 2.965257 0.000000 3.748621 4.535289 2.451657 2.469384 1.526382 2.965334 1.549438 2.504200 0.000000 6.486018 2.400361 1.533144 5.165306 2.485336 5.037459 4.362197 3.827474 2.902272 0.000000 6.486403 4.183296 1.533196 5.165839 2.485267 4.362965 5.037319 2.903238 3.827327 2.485029 0.000000 5.967765 4.884486 1.533283 4.519703 2.485239 4.295529 4.296209 2.903137 2.904255 2.485403 2.485148 0.000000 2.880772 8.058174 4.926451 2.435062 3.867445 1.548211 3.823539 2.496141 4.268702 6.281438 5.250136 5.039074 0.000000 2.865913 6.679717 4.519946 2.551054 3.195085 1.543315 3.295741 2.533368 3.838922 5.545020 4.742255 5.352284 2.486661 0.000000 2.865948 5.376770 4.519728 2.550872 3.194915 3.295673 1.543310 3.838814 2.533258 4.741952 5.544270 5.352972 4.700073 3.322112 0.000000 2.880959 6.503080 4.926206 2.434971 3.867282 3.823636 1.548152 4.268699 2.496010 5.248703 6.281366 5.040254 4.788519 4.700137 2.486464 0.000000 6.719369 1.421522 2.486523 5.566078 2.935463 5.328989 4.701584 4.322480 3.536984 1.515845 2.900869 3.827893 6.711853 5.410572 4.591662 5.765567 0.000000 4.385759 3.874704 2.114502 3.275115 1.091954 2.822460 2.855823 2.136985 2.180091 2.726048 2.691094 3.431618 4.261062 2.895523 2.937737 4.302475 2.561787 0.000000 4.067957 6.267816 2.697391 2.747237 2.183862 2.122499 3.351737 1.092790 2.792189 4.136344 3.250236 2.519486 2.530333 3.423506 4.525269 4.362019 4.944068 3.062696 0.000000 4.525871 5.909870 2.743471 3.403773 2.183276 2.160404 3.965568 1.095984 3.471373 4.166373 2.567621 3.331271 2.778733 2.643785 4.624031 5.335409 4.490548 2.466670 1.756965 0.000000 4.511001 3.809835 2.758107 3.392691 2.187642 3.959090 2.144803 3.473009 1.094395 2.584309 4.178487 3.350038 5.330460 4.614807 2.623594 2.763857 3.089815 2.530644 3.813692 4.335436 0.000000 4.074923 5.173506 2.694208 2.754162 2.184220 3.357869 2.127225 2.795912 1.093281 3.243192 4.134699 2.517483 4.368612 4.530441 3.426281 2.534274 4.231785 3.094853 2.640371 3.811957 1.759149 0.000000 6.316463 2.692725 2.177134 5.034148 2.785956 5.219223 4.030659 4.179156 2.584597 1.093510 3.449231 2.702717 6.486041 5.866524 4.484102 4.630776 2.196385 3.163820 4.376706 4.750719 1.997325 2.786293 0.000000 7.488789 2.664174 2.137228 6.125533 3.414587 5.927097 5.388572 4.586389 3.880389 1.098253 2.671104 2.666077 7.056459 6.480221 5.836266 6.193677 2.151816 3.710158 4.748804 4.797018 3.578854 4.026059 1.745501 0.000000 7.518028 4.032064 2.151210 6.169868 3.403252 5.440162 5.921392 3.957749 4.585681 2.554642 1.094650 2.837564 6.305269 5.819619 6.401838 7.071980 3.002479 3.589212 4.184802 3.636487 4.759530 4.809247 3.575254 2.283973 0.000000 6.459331 5.268785 2.154596 5.153748 2.881166 4.190881 5.317707 2.715422 4.229152 3.410265 1.094309 2.565074 4.771087 4.701759 6.004252 6.547019 3.969202 3.265204 2.839096 2.170169 4.796928 4.372839 4.259831 3.546700 1.775589 0.000000 6.374293 4.048053 2.163231 5.184912 2.594941 4.269754 5.057104 3.033347 4.050438 2.890045 1.093501 3.423295 5.264893 4.283227 5.282344 6.441611 2.728966 2.347677 3.688154 2.538239 4.357105 4.601786 3.883651 3.265041 1.803690 1.790163 0.000000 5.770551 5.829979 2.189660 4.358531 2.786266 3.953035 4.496222 2.587787 3.346637 3.456238 2.735696 1.089241 4.387964 5.120599 5.673933 5.278758 4.658992 3.770420 1.901321 2.910160 4.046146 2.890008 3.736355 3.657786 3.248022 2.361488 3.648164 0.000000 7.063103 4.933217 2.121691 5.614734 3.403686 5.328728 5.340242 3.869628 3.885286 2.661661 2.639855 1.097448 6.017889 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0.14379 0.13552 0.13643 1.17435 0.81398 0.74112 0.63183 0.84405 0.84887 0.94199 0.14697 0.18302 0.08573 1.17427 0.81417 0.73904 0.71909 0.95701 0.81465 0.90951 0.20870 0.10783 0.16407 1.17425 0.81415 0.73654 0.71922 0.98799 0.97006 0.72827 0.20577 0.20701 0.05762 1.17422 0.81419 0.72602 0.70160 0.91129 0.88007 0.93097 0.18701 0.15118 0.23241 1.17418 0.81424 0.72093 0.70739 0.93240 0.93268 0.87310 0.24237 0.24001 0.13795 1.17418 0.81424 0.72099 0.70651 0.93211 0.91358 0.89190 0.27356 0.20204 0.14807 1.17422 0.81418 0.72596 0.70231 0.93467 0.90043 0.88720 0.20377 0.18406 0.18267 1.17426 0.81422 0.74142 0.61070 0.86472 0.87869 0.90013 0.12648 0.15026 0.08900 0.52044 0.15964 0.51807 0.24773 0.51859 0.24102 0.52000 0.25706 0.51701 0.23884 0.51566 0.20232 0.51092 0.20208 0.51017 0.21208 0.51090 0.20833 0.51133 0.20999 0.51115 0.20604 0.51040 0.22619 0.51150 0.20770 0.51376 0.28406 0.51180 0.25137 0.50914 0.22981 0.52205 0.26521 0.51121 0.24156 0.51269 0.24148 0.51157 0.24650 0.52185 0.26441 0.51253 0.23966 0.51176 0.25048 0.51395 0.28708 0.50899 0.22902 0.52063 0.20952 0.52356 0.25041 0.50601 0.16158 0.49727 0.15325 -7.0737 2.8687 0.9864 7.6968 -97.4631 -85.0465 -95.8793 -7.7374 -16.2356 -0.0292 -4.6668 7.7498 -3.0830 -7.7374 -16.2356 -0.0292 -17.4371 -1.4435 17.7714 -20.4854 30.9113 13.5939 0.8953 10.6383 6.9903 10.6174 -3715.4900 -1367.6310 -779.7500 -114.2472 -218.2011 15.5011 4.1907 -10.3955 9.7200 -707.6779 -687.4597 -371.1064 -31.1300 -16.4054 -37.7250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 0.000000 7.982053 0.000000 5.817437 3.767117 0.000000 1.468790 6.800476 4.377248 0.000000 4.267296 4.427255 1.586555 2.861435 0.000000 2.447581 6.823081 3.986018 1.509932 2.565802 0.000000 2.447307 5.686162 3.989446 1.510098 2.566886 2.630294 0.000000 3.780500 5.916045 2.597290 2.454134 1.539820 1.562871 3.007699 0.000000 3.783957 4.619854 2.600354 2.458875 1.539728 3.011121 1.563217 2.514357 0.000000 6.639527 2.317681 1.542641 5.265015 2.583967 5.147275 4.454166 3.956712 3.044500 0.000000 6.606772 4.308422 1.530473 5.237979 2.548149 4.427275 5.108676 3.041565 3.928846 2.502200 0.000000 6.297126 4.761291 1.529019 4.832975 2.579520 4.569774 4.596282 3.088702 3.128680 2.466163 2.477614 0.000000 2.856153 8.268806 5.108416 2.455595 3.889219 1.549453 3.889136 2.513512 4.302626 6.432270 5.391301 5.375710 0.000000 3.056150 6.863279 4.566273 2.605121 3.200257 1.560070 3.358722 2.580073 3.885490 5.558789 4.678003 5.515917 2.523119 0.000000 3.055147 5.379979 4.573285 2.606020 3.204489 3.360497 1.560961 3.888705 2.576668 4.734805 5.498163 5.546866 4.759230 3.365316 0.000000 2.856427 6.496732 5.112008 2.455553 3.889513 3.888771 1.549306 4.295895 2.514882 5.396445 6.403316 5.415341 4.837249 4.758161 2.523196 0.000000 6.807253 1.461503 2.617476 5.592631 3.111912 5.452878 4.651507 4.554644 3.598890 1.538009 3.115469 3.897519 6.890160 5.454693 4.407325 5.707385 0.000000 4.440431 4.099966 2.122966 3.219915 1.105267 2.801619 2.813315 2.174336 2.182710 2.743303 2.660355 3.461031 4.261688 2.855191 2.873217 4.275326 2.684588 0.000000 4.016904 6.446780 2.909113 2.698497 2.182020 2.159738 3.344664 1.105257 2.736182 4.306444 3.524703 2.817573 2.595166 3.497201 4.537853 4.326511 5.191207 3.091951 0.000000 4.587272 6.202308 2.824661 3.402303 2.210981 2.160130 4.023591 1.103731 3.497592 4.270749 2.670056 3.383858 2.777155 2.698476 4.695075 5.375529 4.794054 2.549328 1.795231 0.000000 4.587067 3.832816 2.835340 3.404664 2.212617 4.023769 2.158732 3.498827 1.104041 2.672677 4.235865 3.455211 5.380225 4.685237 2.686530 2.780941 3.068446 2.560584 3.763064 4.382404 0.000000 4.034795 5.282815 2.902697 2.716696 2.180324 3.361525 2.165211 2.740905 1.105604 3.482937 4.300355 2.850124 4.349924 4.546817 3.497297 2.598360 4.375356 3.096903 2.496765 3.762974 1.792969 0.000000 6.487565 2.557599 2.155345 5.147344 2.851220 5.335841 4.156893 4.256804 2.722225 1.100128 3.444367 2.627975 6.616681 5.928797 4.567572 4.815002 2.167209 3.200392 4.440265 4.802307 2.105398 3.003165 0.000000 7.671934 2.469320 2.139540 6.266446 3.515921 6.051196 5.523652 4.730485 4.063502 1.103575 2.659417 2.652673 7.241055 6.468410 5.836676 6.417586 2.154533 3.705669 4.981228 4.886589 3.702463 4.345532 1.780734 0.000000 7.658723 4.143232 2.152693 6.267498 3.491580 5.518906 6.021587 4.101118 4.725549 2.594628 1.100950 2.793117 6.460345 5.755805 6.371058 7.237953 3.241539 3.586053 4.469134 3.729233 4.854114 5.034102 3.593046 2.282573 0.000000 6.558452 5.389686 2.162457 5.220243 2.893239 4.226010 5.392176 2.806778 4.311142 3.444432 1.098383 2.610206 4.900729 4.600491 5.962093 6.680581 4.176729 3.192879 3.130816 2.173037 4.839689 4.513355 4.261136 3.579692 1.794680 0.000000 6.458885 4.227384 2.164607 5.204185 2.663492 4.305196 5.060690 3.193912 4.113537 2.869995 1.099568 3.432434 5.383073 4.186037 5.158099 6.479293 2.916886 2.317210 3.957577 2.740232 4.386113 4.719607 3.866509 3.197687 1.801363 1.795901 0.000000 6.068530 5.751035 2.162117 4.647243 2.804645 4.202795 4.759643 2.716024 3.489273 3.435544 2.719513 1.098450 4.725633 5.268014 5.845208 5.611646 4.749866 3.755948 2.199691 2.885337 4.091716 3.090926 3.653773 3.654773 3.205219 2.390027 3.663623 0.000000 7.391958 4.767619 2.148224 5.925726 3.523988 5.600530 5.632453 4.078035 4.121284 2.662328 2.672001 1.101174 6.373015 6.450537 6.488920 6.422762 4.127394 4.258611 3.834496 4.190477 4.271956 3.867942 2.930950 2.371225 2.534091 2.859290 3.723306 1.797298 0.000000 6.096326 4.838896 2.160567 4.671762 2.822335 4.756199 4.259656 3.462668 2.781865 2.688250 3.439264 1.098835 5.589071 5.844697 5.334985 4.794296 4.139003 3.786788 3.050598 4.037666 2.991290 2.243748 2.376121 3.012113 3.763170 3.652765 4.284489 1.800426 1.797419 0.000000 3.908308 8.536922 5.228054 3.428922 4.226367 2.198424 4.762041 2.734654 4.955896 6.651435 5.203626 5.493806 1.105421 2.791763 5.534519 5.833925 7.116093 4.538989 2.868818 2.544930 6.019566 5.025503 6.989983 7.352743 6.237094 4.550488 5.181882 4.736370 6.386938 5.901020 0.000000 3.091052 8.535205 5.222572 2.614785 4.120833 2.189724 4.013772 2.772697 4.307655 6.560112 5.680295 5.184658 1.103058 3.491834 5.164763 4.692642 7.225519 4.731609 2.394090 3.210259 5.407452 4.074343 6.615011 7.327217 6.695703 5.144525 5.869825 4.457697 6.186692 5.265480 1.801763 0.000000 2.571201 9.011572 6.068877 2.772610 4.732574 2.194132 4.254330 3.488321 4.990017 7.313040 6.364598 6.414257 1.101600 2.741146 4.950654 5.064334 7.638627 4.968835 3.642266 3.762805 6.025851 5.100733 7.459286 8.180205 7.450598 5.922043 6.245783 5.805678 7.432541 6.563964 1.791319 1.777876 0.000000 3.592391 5.982168 4.201224 3.001192 2.908400 2.251185 3.243222 2.839329 3.638487 4.951463 4.318089 5.382121 3.517245 1.103346 2.863579 4.732752 4.604096 2.220695 3.886450 2.978799 4.225491 4.504458 5.372480 5.882223 5.333126 4.491233 3.668055 5.345654 6.252511 5.716560 3.778111 4.391316 3.805673 0.000000 3.983092 7.337864 4.852259 3.527087 3.725029 2.193116 4.375182 2.883136 4.689458 5.968334 4.624388 5.772003 2.676316 1.104773 4.423323 5.789977 5.889989 3.381879 3.776777 2.562423 5.510749 5.281957 6.487998 6.759934 5.673417 4.375903 4.087466 5.403078 6.616693 6.272737 2.486797 3.725206 2.947358 1.784712 0.000000 2.727635 7.663007 5.591135 2.847547 4.143199 2.209683 3.676373 3.542853 4.559400 6.502700 5.773758 6.513477 2.823981 1.105667 3.502510 4.884583 6.305330 3.779690 4.341813 3.746234 5.322603 5.207992 6.786751 7.459639 6.846972 5.702431 5.248815 6.258237 7.483983 6.746819 3.233963 3.808103 2.590135 1.784968 1.766619 0.000000 3.967547 4.975471 4.890061 3.524831 3.753300 4.383088 2.193106 4.708024 2.894297 4.708643 5.936938 5.842266 5.792905 4.431654 1.104892 2.659941 4.272562 3.433162 5.285123 5.538521 2.569742 3.780795 4.380395 5.784780 6.684652 6.540794 5.635424 6.311029 6.701936 5.506749 6.576471 6.109962 6.014314 3.821540 5.462299 4.584899 0.000000 3.614251 4.928398 4.190788 3.016426 2.902841 3.262596 2.251762 3.649312 2.820535 4.367558 4.866824 5.388295 4.754313 2.888119 1.103865 3.515145 3.823568 2.225288 4.504655 4.245901 2.939545 3.874535 4.452282 5.435615 5.733841 5.383411 4.356024 5.696023 6.261137 5.385425 5.344408 5.328199 5.021121 2.095854 3.829469 3.192006 1.786356 0.000000 2.714795 6.404776 5.586388 2.835606 4.133531 3.654048 2.211493 4.542593 3.539847 5.827939 6.423676 6.531765 4.861493 3.471129 1.105672 2.842703 5.443272 3.776390 5.182029 5.309202 3.741930 4.347299 5.669779 6.928471 7.344668 6.803340 6.014541 6.728945 7.509348 6.319574 5.695459 5.332795 4.801953 3.130888 4.551918 3.249531 1.766839 1.784653 0.000000 3.086798 7.044427 5.227062 2.611541 4.121386 4.010464 2.189113 4.297544 2.779660 5.671689 6.548879 5.223007 4.689129 5.160804 3.491599 1.102945 6.243787 4.742548 4.047064 5.396923 3.224252 2.405975 5.047488 6.612270 7.370298 6.692969 6.783855 5.293839 6.234421 4.517837 5.690709 4.297445 4.984312 5.308351 6.105880 5.346796 3.713401 4.390012 3.820478 0.000000 3.909659 6.013548 5.229158 3.428053 4.223833 4.760378 2.197653 4.946782 2.729574 5.198364 6.616046 5.543186 5.832509 5.533133 2.794235 1.105327 5.451799 4.555251 4.999867 6.012578 2.543774 2.856718 4.465644 6.184065 7.333889 7.040108 6.712237 5.934588 6.451409 4.816367 6.781660 5.691738 6.121045 5.323503 6.568581 5.722340 2.475353 3.768681 3.263552 1.801708 0.000000 2.574848 7.338253 6.072197 2.775259 4.733273 4.256646 2.193727 4.986074 3.489034 6.377579 7.278581 6.449814 5.067841 4.951939 2.737555 1.101556 6.539573 4.980806 5.079907 6.025086 3.761541 3.649078 5.841172 7.426799 8.163084 7.524067 7.251857 6.579618 7.477724 5.871667 6.124820 4.992533 5.054894 4.995813 6.019465 4.828062 2.915115 3.807779 2.609245 1.778112 1.791840 0.000000 7.190667 2.133608 2.884027 5.998880 3.441153 5.590777 5.259758 4.680839 4.290750 2.205752 2.798689 4.271974 6.972214 5.372647 4.929759 6.480643 1.109674 2.828508 5.431980 4.669065 3.963872 5.094582 3.104092 2.546465 2.850360 3.863541 2.326374 4.991948 4.415455 4.754137 7.042330 7.424356 7.722815 4.492414 5.621347 6.265016 4.955095 4.144867 5.888707 7.018643 6.348081 7.260470 0.000000 6.000286 2.132241 2.965963 4.911248 2.862324 4.927116 3.864644 4.317263 3.107949 2.205878 3.642296 4.303926 6.441343 4.840751 3.392102 4.930284 1.109129 2.256123 5.040069 4.706164 2.548457 4.055887 2.510462 3.093528 4.038543 4.601552 3.291995 5.059607 4.769903 4.405094 6.790440 6.831164 7.074012 3.932652 5.429417 5.570213 3.222424 2.818883 4.400223 5.604028 4.690765 5.663425 1.807358 0.000000 1.006750 7.905651 6.053214 2.027991 4.467025 2.696902 2.703202 4.111613 4.116726 6.782502 6.733473 6.747345 3.298816 2.751422 2.758277 3.309437 6.724240 4.387632 4.577260 4.806322 4.807552 4.595211 6.712334 7.842135 7.789414 6.765119 6.422037 6.590037 7.818011 6.624277 4.225771 3.797047 2.901914 3.157662 3.723490 2.170746 3.717195 3.188455 2.160798 3.801227 4.239486 2.916467 7.031166 5.836918 0.000000 8.372549 0.989732 4.584577 7.294464 5.076151 7.322954 6.139759 6.554481 5.258845 3.223058 5.002602 5.687453 8.813399 7.182048 5.588984 6.955153 2.038339 4.573518 7.181803 6.813698 4.445460 6.024051 3.471175 3.410312 4.859848 6.095794 4.738408 6.642867 5.723601 5.777385 9.087608 9.164020 9.484086 6.214396 7.663195 7.905545 5.108996 5.075985 6.532386 7.613493 6.440448 7.701063 2.447706 2.423344 8.186539 0.000000 0.6592707 0.3056942 0.2599407 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= 224 224 224 224 224 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 12880 NPrTT= 63279 LenC2= 12084 LenP2D= 39024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.32D-03 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= 223 223 223 223 223 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -770.937613951889 -771.025566125757 -0.087952173868 -771.331077166215 -0.305511040458 -771.358132458871 -0.027055292656 -771.365089581859 -0.006957122989 -771.365227181746 -0.000137599886 -771.365254453538 -0.000027271793 -771.365375325497 -0.000120871959 -771.365375832156 -0.000000506659 -771.365375958853 -0.000000126696 -771.365376105456 -0.000000146604 -771.365376115401 -0.000000009944 -771.365376115751 -0.000000000350 -771.365376115782 -0.000000000032 -771.365376115802 -0.000000000020 -771.365376116 15 7.685192968946e+02 -4.734767824422e+03 1.715708557655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956837. IVT= 177786 IEndB= 177786 NGot= 2818572288 MDV= 2477619832 LenX= 2477619832 LenY= 2477567407 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. -2.78301858e+00 1.12865186e+00 3.88083799e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014242132 0.004693333 0.025489523 -0.028086793 -0.002411854 -0.002639102 -0.023021516 0.011932578 0.016594156 -0.004244986 0.005434390 0.012771095 0.027558665 0.000718903 0.008284352 0.003922050 0.020989661 -0.007381996 -0.004759632 -0.019886223 0.006993333 0.014104991 -0.002362491 -0.001289127 0.014557422 -0.005707576 -0.005226252 -0.005682631 0.014584593 -0.000148535 0.000051058 0.003445533 0.005933561 -0.024043654 0.006675771 0.003264344 0.000615103 0.002474995 0.001119209 -0.003619153 0.003941750 -0.006740506 -0.006634329 -0.004936677 -0.003763872 -0.000277198 -0.001398999 0.002488041 0.003235879 -0.008792558 -0.009777207 -0.003814815 -0.002480244 -0.004834544 0.000232161 -0.000619733 0.007043480 0.001340048 0.002428021 -0.004785917 -0.001401329 -0.005592964 -0.001829785 0.001019953 0.004576226 0.004762871 0.005813582 -0.003514464 0.000523971 -0.004006909 0.003192895 -0.000442309 -0.004124771 -0.000257641 -0.000673955 0.001878845 0.002170914 -0.000099378 0.000044808 0.000200342 -0.002964343 0.005895486 -0.000832898 -0.000631407 -0.004784857 0.001580779 0.000651738 0.004841567 -0.002341989 0.000166981 -0.002642967 0.005094458 -0.004028843 -0.000152176 -0.002676122 0.005041273 0.002647092 -0.003345972 -0.000883671 -0.005456407 -0.007769394 -0.004447968 0.001104995 0.005174343 -0.000416165 0.005652853 -0.001483442 -0.001577566 -0.001056399 -0.004725987 0.002846036 -0.002186473 0.005272993 -0.008733578 0.005418677 -0.002058544 -0.001363251 0.001755373 0.004777173 0.002583121 -0.005167626 -0.004822664 -0.000816966 0.003678016 0.000852139 -0.002252740 -0.002910725 0.004154657 -0.001242058 0.015406036 0.003709103 -0.002803834 0.004423793 -0.010974018 -0.030351812 -0.001365237 -0.019083096 0.005589605 0.030351812 0.008121740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.396562323470 -771.396575285459 -0.000012961989 -771.396574950553 0.000000334906 -771.396575409702 -0.000000459149 -771.396575415327 -0.000000005625 -771.396575416850 -0.000000001522 -771.396575416901 -0.000000000052 -771.396575416899 0.000000000003 -771.396575417 8 7.674219472029e+02 -4.681431621996e+03 1.690235556822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956837. IVT= 177786 IEndB= 177786 NGot= 2818572288 MDV= 2477619832 LenX= 2477619832 LenY= 2477567407 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.897635 -18.887446 -14.279478 -14.141882 -10.107338 -10.100498 -10.100321 -10.098706 -10.095073 -10.065672 -10.065425 -10.040862 -10.040844 -10.003386 -10.002237 -9.979995 -9.979719 -1.078234 -1.069760 -1.065296 -0.923643 -0.859602 -0.853780 -0.848266 -0.832129 -0.776125 -0.767194 -0.748913 -0.735232 -0.725064 -0.722518 -0.673600 -0.641668 -0.637988 -0.623156 -0.605280 -0.602820 -0.589354 -0.577535 -0.562747 -0.545672 -0.541695 -0.530694 -0.526634 -0.517710 -0.515921 -0.508514 -0.507622 -0.501084 -0.495414 -0.486739 -0.481029 -0.474863 -0.456083 -0.451471 -0.449246 -0.439725 -0.436858 -0.426462 -0.421076 -0.420223 -0.412802 -0.408587 -0.397717 -0.396245 -0.358431 -0.336896 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0.24937 0.51456 0.26371 0.51437 0.25946 0.51056 0.24683 0.51079 0.20222 0.50785 0.21702 0.50746 0.22413 0.50893 0.22025 0.50932 0.22461 0.50876 0.21606 0.50714 0.23275 0.50852 0.21433 0.50969 0.29123 0.50823 0.25304 0.50704 0.24102 0.51569 0.28433 0.50806 0.24937 0.50873 0.26201 0.50803 0.24910 0.51561 0.28862 0.50873 0.26139 0.50822 0.25250 0.50969 0.29039 0.50708 0.24130 0.51491 0.26201 0.51517 0.26092 0.48666 0.19282 0.47921 0.14025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.389112 -0.433925 -0.134212 -0.109977 -0.018951 0.243185 0.248344 -0.489522 -0.491760 -0.331071 -0.583897 -0.578748 -0.686926 -0.725265 -0.730042 -0.688315 -0.345719 0.266802 0.239821 0.221724 0.226173 0.242602 0.286988 0.275122 0.268407 0.270821 0.266067 0.275177 0.260109 0.277144 0.199084 0.238733 0.251936 0.199973 0.242569 0.229261 0.242871 0.195767 0.229883 0.239276 0.199919 0.251627 0.223085 0.223910 0.320526 0.380537 1.00000 -2.99230799e+00 1.13445075e+00 -6.45260204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6057 2.8835 -1.6401 8.2976 -87.0215 -86.3051 -91.0931 -6.4983 -4.1837 7.0720 1.1184 1.8348 -2.9532 -6.4983 -4.1837 7.0720 -68.2791 4.3146 -0.0627 -20.5984 13.6545 -53.9177 -24.3788 -2.1335 -10.6801 -21.0645 -3554.6407 -1453.3984 -761.7740 -26.0802 67.1606 -6.5203 27.2628 53.4150 27.2888 -720.8080 -596.3623 -354.7490 122.9363 54.3651 15.2912 0 -771.3965754 4.716E-9 1.419E-5 0.8314857,1.3641227,-2.1956084,-4.8313092,-3.1104662,5.2578945 C01 [X(C13H29N2O2)] -2.9568525 1.1513545 -0.6807529 @ -0.000002382 -0.000010773 -0.000020615 -0.000011607 -0.000017954 0.000026929 0.000012318 0.000022247 -0.000006712 0.000014882 -0.000013232 -0.000022172 -0.000036261 0.000007213 -0.000020423 -0.000019195 0.000015034 -0.000009856 0.000004954 0.000015817 0.000001081 0.000003235 0.000007568 -0.000000663 0.000000246 -0.000014810 0.000009432 -0.000023827 -0.000049790 0.000027682 0.000018461 -0.000001040 0.000025153 0.000012241 -0.000004670 -0.000014577 0.000001917 0.000008414 -0.000011453 -0.000008959 -0.000011375 -0.000003331 -0.000001501 -0.000004992 -0.000013758 0.000009755 -0.000004987 -0.000008766 -0.000023738 -0.000038515 -0.000063291 0.000000249 0.000005473 0.000009311 -0.000000150 -0.000002426 0.000002574 -0.000009151 0.000004611 0.000017928 0.000012811 0.000006375 0.000008566 0.000006447 -0.000010741 -0.000003415 -0.000002250 0.000002949 0.000010191 -0.000002363 -0.000013515 0.000007955 -0.000001584 0.000002544 0.000016870 0.000000207 -0.000000830 0.000002231 -0.000002914 0.000002504 0.000021312 0.000006731 -0.000000154 0.000005875 0.000000389 -0.000007612 0.000014713 0.000013937 -0.000005106 0.000006578 -0.000005853 -0.000000351 -0.000001188 0.000006471 0.000005174 -0.000002852 -0.000008526 0.000000790 -0.000005556 -0.000004705 0.000003386 -0.000004730 -0.000006762 0.000000452 -0.000000087 -0.000007955 0.000014814 -0.000016427 0.000006056 0.000008986 -0.000007542 -0.000004207 0.000007112 -0.000010536 -0.000008142 0.000002691 -0.000014650 0.000011432 -0.000004438 -0.000005845 0.000008618 -0.000000384 -0.000007360 0.000002434 0.000000046 -0.000012032 0.000012493 0.000026521 0.000017003 0.000003419 0.000012290 0.000012396 0.000009404 0.000004904 0.000000452 0.000012927 0.000029783 0.000043607 216.15129999999988 Gaussian 09 GINC-KIMIK2119 CBGUSER 000154351 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C13H29N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 1 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20825.inp" -scrdir="/scratch/" chk=000154351-Freq.chk nprocshared=8 mem=21GB #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 000154351 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000503 0.000094 0.063128 0.019842 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.705520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.3775400284 228 524 228 68 68 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 0.000000 7.982053 0.000000 5.817437 3.767117 0.000000 1.468789 6.800476 4.377248 0.000000 4.267295 4.427254 1.586555 2.861435 0.000000 2.447581 6.823081 3.986018 1.509932 2.565801 0.000000 2.447307 5.686161 3.989446 1.510099 2.566885 2.630294 0.000000 3.780500 5.916044 2.597290 2.454134 1.539820 1.562871 3.007698 0.000000 3.783957 4.619854 2.600355 2.458875 1.539728 3.011121 1.563216 2.514357 0.000000 6.639527 2.317680 1.542641 5.265016 2.583967 5.147275 4.454166 3.956712 3.044501 0.000000 6.606771 4.308422 1.530473 5.237979 2.548148 4.427274 5.108675 3.041565 3.928846 2.502200 0.000000 6.297126 4.761290 1.529020 4.832975 2.579520 4.569775 4.596282 3.088702 3.128681 2.466164 2.477614 0.000000 2.856153 8.268806 5.108416 2.455595 3.889218 1.549453 3.889136 2.513512 4.302625 6.432271 5.391300 5.375710 0.000000 3.056150 6.863278 4.566273 2.605122 3.200257 1.560070 3.358722 2.580074 3.885490 5.558789 4.678003 5.515918 2.523120 0.000000 3.055146 5.379980 4.573285 2.606020 3.204489 3.360496 1.560961 3.888704 2.576668 4.734805 5.498162 5.546866 4.759230 3.365315 0.000000 2.856426 6.496732 5.112009 2.455553 3.889514 3.888771 1.549306 4.295895 2.514882 5.396446 6.403316 5.415341 4.837248 4.758161 2.523197 0.000000 6.807252 1.461503 2.617477 5.592632 3.111912 5.452878 4.651507 4.554644 3.598891 1.538010 3.115469 3.897519 6.890160 5.454693 4.407325 5.707385 0.000000 4.440430 4.099966 2.122966 3.219915 1.105266 2.801619 2.813314 2.174336 2.182710 2.743304 2.660355 3.461031 4.261688 2.855191 2.873217 4.275326 2.684589 0.000000 4.016903 6.446780 2.909113 2.698497 2.182020 2.159738 3.344663 1.105257 2.736182 4.306445 3.524703 2.817573 2.595165 3.497202 4.537853 4.326510 5.191207 3.091950 0.000000 4.587272 6.202308 2.824661 3.402303 2.210982 2.160131 4.023591 1.103732 3.497593 4.270750 2.670057 3.383860 2.777154 2.698476 4.695075 5.375529 4.794055 2.549328 1.795232 0.000000 4.587067 3.832816 2.835341 3.404665 2.212617 4.023769 2.158732 3.498826 1.104041 2.672677 4.235865 3.455211 5.380225 4.685237 2.686530 2.780941 3.068446 2.560584 3.763064 4.382405 0.000000 4.034795 5.282815 2.902697 2.716697 2.180324 3.361525 2.165211 2.740904 1.105604 3.482937 4.300354 2.850124 4.349924 4.546817 3.497298 2.598360 4.375356 3.096903 2.496764 3.762975 1.792969 0.000000 6.487565 2.557599 2.155346 5.147345 2.851220 5.335841 4.156892 4.256804 2.722225 1.100128 3.444367 2.627975 6.616681 5.928797 4.567572 4.815002 2.167209 3.200392 4.440265 4.802308 2.105398 3.003164 0.000000 7.671934 2.469319 2.139541 6.266447 3.515922 6.051197 5.523652 4.730485 4.063502 1.103575 2.659418 2.652673 7.241055 6.468410 5.836677 6.417586 2.154534 3.705669 4.981228 4.886590 3.702464 4.345532 1.780734 0.000000 7.658723 4.143232 2.152692 6.267498 3.491580 5.518906 6.021586 4.101118 4.725549 2.594628 1.100950 2.793117 6.460344 5.755805 6.371058 7.237953 3.241539 3.586052 4.469134 3.729233 4.854113 5.034101 3.593046 2.282573 0.000000 6.558452 5.389686 2.162457 5.220244 2.893239 4.226010 5.392175 2.806778 4.311142 3.444432 1.098383 2.610207 4.900729 4.600491 5.962093 6.680582 4.176730 3.192879 3.130817 2.173038 4.839690 4.513355 4.261137 3.579692 1.794680 0.000000 6.458884 4.227384 2.164607 5.204185 2.663491 4.305196 5.060689 3.193912 4.113537 2.869995 1.099568 3.432434 5.383072 4.186037 5.158099 6.479292 2.916886 2.317210 3.957576 2.740232 4.386112 4.719606 3.866509 3.197687 1.801363 1.795901 0.000000 6.068529 5.751034 2.162117 4.647244 2.804645 4.202796 4.759643 2.716024 3.489273 3.435544 2.719512 1.098450 4.725633 5.268014 5.845208 5.611647 4.749866 3.755947 2.199691 2.885337 4.091716 3.090926 3.653773 3.654773 3.205219 2.390027 3.663622 0.000000 7.391958 4.767618 2.148223 5.925726 3.523988 5.600530 5.632452 4.078035 4.121284 2.662328 2.672001 1.101174 6.373015 6.450537 6.488920 6.422762 4.127394 4.258611 3.834497 4.190477 4.271956 3.867942 2.930950 2.371225 2.534091 2.859290 3.723306 1.797298 0.000000 6.096326 4.838895 2.160567 4.671763 2.822335 4.756199 4.259656 3.462667 2.781866 2.688250 3.439264 1.098835 5.589071 5.844697 5.334985 4.794297 4.139003 3.786787 3.050598 4.037667 2.991291 2.243748 2.376121 3.012113 3.763169 3.652765 4.284488 1.800426 1.797419 0.000000 3.908307 8.536921 5.228053 3.428922 4.226366 2.198424 4.762040 2.734654 4.955896 6.651435 5.203625 5.493805 1.105421 2.791763 5.534518 5.833924 7.116093 4.538988 2.868818 2.544928 6.019566 5.025502 6.989983 7.352743 6.237093 4.550488 5.181881 4.736370 6.386938 5.901019 0.000000 3.091052 8.535205 5.222572 2.614786 4.120834 2.189724 4.013773 2.772698 4.307656 6.560113 5.680295 5.184658 1.103058 3.491835 5.164764 4.692643 7.225519 4.731609 2.394090 3.210259 5.407453 4.074344 6.615012 7.327217 6.695703 5.144525 5.869825 4.457697 6.186692 5.265480 1.801763 0.000000 2.571201 9.011572 6.068877 2.772610 4.732574 2.194132 4.254330 3.488322 4.990017 7.313041 6.364598 6.414258 1.101601 2.741147 4.950654 5.064334 7.638627 4.968835 3.642266 3.762805 6.025851 5.100734 7.459286 8.180205 7.450597 5.922043 6.245783 5.805679 7.432541 6.563964 1.791319 1.777876 0.000000 3.592392 5.982167 4.201224 3.001193 2.908400 2.251185 3.243222 2.839330 3.638486 4.951463 4.318088 5.382121 3.517246 1.103346 2.863578 4.732752 4.604096 2.220695 3.886451 2.978799 4.225491 4.504458 5.372480 5.882223 5.333125 4.491233 3.668054 5.345655 6.252511 5.716560 3.778111 4.391317 3.805674 0.000000 3.983092 7.337864 4.852259 3.527087 3.725029 2.193116 4.375182 2.883136 4.689458 5.968335 4.624388 5.772003 2.676316 1.104773 4.423323 5.789977 5.889990 3.381879 3.776777 2.562423 5.510749 5.281957 6.487998 6.759935 5.673417 4.375904 4.087466 5.403078 6.616694 6.272738 2.486797 3.725206 2.947359 1.784712 0.000000 2.727635 7.663006 5.591135 2.847547 4.143199 2.209683 3.676373 3.542853 4.559399 6.502700 5.773758 6.513477 2.823982 1.105667 3.502510 4.884583 6.305330 3.779690 4.341813 3.746234 5.322603 5.207993 6.786750 7.459640 6.846971 5.702431 5.248815 6.258238 7.483983 6.746819 3.233963 3.808104 2.590135 1.784968 1.766619 0.000000 3.967547 4.975472 4.890061 3.524832 3.753300 4.383088 2.193106 4.708024 2.894297 4.708644 5.936938 5.842266 5.792906 4.431654 1.104893 2.659942 4.272562 3.433163 5.285123 5.538521 2.569742 3.780796 4.380395 5.784780 6.684652 6.540794 5.635424 6.311029 6.701936 5.506749 6.576471 6.109962 6.014314 3.821540 5.462299 4.584899 0.000000 3.614251 4.928399 4.190788 3.016426 2.902840 3.262596 2.251762 3.649312 2.820535 4.367558 4.866823 5.388295 4.754313 2.888119 1.103864 3.515145 3.823567 2.225288 4.504654 4.245901 2.939545 3.874535 4.452282 5.435616 5.733840 5.383411 4.356023 5.696022 6.261137 5.385425 5.344407 5.328200 5.021121 2.095854 3.829468 3.192005 1.786356 0.000000 2.714795 6.404776 5.586388 2.835606 4.133531 3.654048 2.211492 4.542593 3.539846 5.827939 6.423675 6.531765 4.861494 3.471129 1.105671 2.842702 5.443272 3.776390 5.182028 5.309202 3.741929 4.347299 5.669779 6.928471 7.344668 6.803340 6.014540 6.728945 7.509347 6.319574 5.695459 5.332796 4.801953 3.130888 4.551918 3.249532 1.766839 1.784653 0.000000 3.086798 7.044427 5.227063 2.611541 4.121387 4.010464 2.189114 4.297544 2.779660 5.671689 6.548878 5.223007 4.689129 5.160805 3.491599 1.102946 6.243787 4.742548 4.047064 5.396924 3.224252 2.405975 5.047488 6.612270 7.370298 6.692969 6.783855 5.293839 6.234420 4.517837 5.690708 4.297445 4.984312 5.308352 6.105880 5.346797 3.713402 4.390013 3.820478 0.000000 3.909659 6.013549 5.229159 3.428053 4.223833 4.760378 2.197653 4.946782 2.729574 5.198364 6.616046 5.543186 5.832509 5.533133 2.794236 1.105327 5.451799 4.555251 4.999867 6.012579 2.543774 2.856718 4.465644 6.184066 7.333889 7.040108 6.712237 5.934588 6.451409 4.816368 6.781660 5.691738 6.121045 5.323503 6.568581 5.722340 2.475354 3.768681 3.263552 1.801708 0.000000 2.574848 7.338253 6.072198 2.775259 4.733272 4.256645 2.193727 4.986073 3.489034 6.377579 7.278580 6.449814 5.067841 4.951939 2.737555 1.101555 6.539573 4.980805 5.079906 6.025085 3.761541 3.649078 5.841172 7.426799 8.163084 7.524067 7.251856 6.579618 7.477724 5.871667 6.124819 4.992533 5.054893 4.995813 6.019464 4.828062 2.915115 3.807779 2.609244 1.778112 1.791840 0.000000 7.190667 2.133609 2.884026 5.998880 3.441153 5.590776 5.259757 4.680838 4.290750 2.205752 2.798689 4.271974 6.972213 5.372646 4.929758 6.480643 1.109674 2.828508 5.431980 4.669065 3.963871 5.094581 3.104092 2.546465 2.850360 3.863540 2.326373 4.991947 4.415454 4.754136 7.042329 7.424356 7.722815 4.492413 5.621347 6.265015 4.955095 4.144867 5.888707 7.018643 6.348081 7.260469 0.000000 6.000286 2.132241 2.965963 4.911249 2.862323 4.927116 3.864644 4.317263 3.107949 2.205878 3.642295 4.303926 6.441343 4.840751 3.392102 4.930284 1.109128 2.256123 5.040069 4.706164 2.548457 4.055887 2.510462 3.093528 4.038543 4.601552 3.291994 5.059606 4.769902 4.405094 6.790440 6.831164 7.074012 3.932652 5.429417 5.570213 3.222425 2.818883 4.400223 5.604028 4.690766 5.663425 1.807358 0.000000 1.006751 7.905651 6.053214 2.027991 4.467025 2.696902 2.703202 4.111613 4.116725 6.782502 6.733472 6.747345 3.298816 2.751422 2.758276 3.309436 6.724239 4.387631 4.577259 4.806322 4.807552 4.595211 6.712334 7.842135 7.789413 6.765119 6.422037 6.590037 7.818011 6.624277 4.225771 3.797048 2.901914 3.157662 3.723490 2.170745 3.717195 3.188455 2.160799 3.801228 4.239486 2.916467 7.031165 5.836918 0.000000 8.372549 0.989733 4.584577 7.294464 5.076151 7.322953 6.139759 6.554480 5.258845 3.223058 5.002603 5.687454 8.813399 7.182047 5.588984 6.955153 2.038339 4.573518 7.181803 6.813698 4.445459 6.024050 3.471175 3.410313 4.859849 6.095794 4.738408 6.642867 5.723600 5.777385 9.087608 9.164020 9.484086 6.214395 7.663195 7.905545 5.108996 5.075985 6.532385 7.613493 6.440448 7.701063 2.447707 2.423344 8.186538 0.000000 C13H29N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 0.6592707 0.3056941 0.2599407 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= 12880 NPrTT= 63279 LenC2= 12084 LenP2D= 39024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.32D-03 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= 222 222 223 223 223 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -770.978686663394 -771.060449054748 -0.081762391354 -771.365874738416 -0.305425683668 -771.388599232504 -0.022724494088 -771.395616901177 -0.007017668673 -771.395942172444 -0.000325271267 -771.395965280757 -0.000023108313 -771.396525370602 -0.000560089845 -771.396526344370 -0.000000973768 -771.396526278555 0.000000065815 -771.396526506345 -0.000000227790 -771.396526512977 -0.000000006632 -771.396526513620 -0.000000000643 -771.396526513664 -0.000000000044 -771.396526513648 0.000000000016 -771.396526514 15 7.674221030300e+02 -4.681431720603e+03 1.690235551031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957225. IVT= 178174 IEndB= 178174 NGot= 2818572288 MDV= 2477619444 LenX= 2477619444 LenY= 2477567019 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346792251. 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.55D+02 2.45D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.61D+01 6.04D-01. 138 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.26D-02 1.61D-02. 138 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 4.08D-06 1.53D-04. 56 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.37D-10 1.43D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 7.71D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 611 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.876 0.813 159.113 2.375 -0.156 140.157 269.359 -0.404 251.078 3.985 -0.782 239.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3100S Fri Sep 1 05:19:38 2017 -18.89763 -18.88745 -14.27949 -14.14187 -10.10734 -10.10050 -10.10032 -10.09871 -10.09508 -10.06567 -10.06542 -10.04086 -10.04083 -10.00339 -10.00223 -9.97999 -9.97972 -1.07824 -1.06976 -1.06530 -0.92364 -0.85960 -0.85378 -0.84827 -0.83213 -0.77613 -0.76719 -0.74891 -0.73523 -0.72506 -0.72252 -0.67360 -0.64167 -0.63799 -0.62316 -0.60528 -0.60282 -0.58935 -0.57753 -0.56275 -0.54567 -0.54169 -0.53069 -0.52663 -0.51771 -0.51592 -0.50851 -0.50762 -0.50108 -0.49542 -0.48674 -0.48103 -0.47486 -0.45608 -0.45147 -0.44925 -0.43972 -0.43686 -0.42646 -0.42108 -0.42022 -0.41280 -0.40859 -0.39772 -0.39625 -0.35843 -0.33690 -0.28436 -0.13932 -0.10024 -0.09564 -0.09007 -0.08668 -0.08268 -0.07479 -0.05619 -0.05175 -0.04789 -0.03787 -0.03532 -0.02811 -0.02389 -0.01794 -0.01003 -0.00639 -0.00174 0.00032 0.00917 0.01444 0.01608 0.02663 0.02913 0.03271 0.03818 0.04303 0.04715 0.05060 0.05561 0.05931 0.06503 0.07234 0.07791 0.08183 0.09118 0.09646 0.09988 0.10425 0.10886 0.11069 0.11483 0.12251 0.12846 0.13242 0.14215 0.15168 0.16089 0.16254 0.17244 0.18011 0.18462 0.18804 0.19085 0.20156 0.20324 0.21121 0.21902 0.22884 0.22971 0.24271 0.24807 0.25270 0.25475 0.26504 0.27471 0.28136 0.29706 0.29988 0.31641 0.32009 0.32625 0.33364 0.37210 0.37693 0.38080 0.39249 0.40400 0.41194 0.43383 0.44706 0.45433 0.49725 0.51611 0.51842 0.54099 0.55502 0.59275 0.61465 0.64410 0.66664 0.69340 0.71199 0.72204 0.74602 0.75038 0.76239 0.76652 0.78219 0.80050 0.81084 0.81704 0.82686 0.83789 0.85874 0.87024 0.87451 0.88272 0.90753 0.91633 0.92485 0.92781 0.94168 0.95685 0.96880 0.97639 0.98022 0.98963 1.00621 1.02131 1.02619 1.02978 1.04667 1.05031 1.07049 1.08187 1.10053 1.12439 1.12599 1.14260 1.15918 1.17200 1.20230 1.20492 1.23350 1.26156 1.28037 1.29478 1.42779 1.44155 1.47382 1.53289 1.62888 22.31147 22.37828 22.40740 22.43043 22.43954 22.45885 22.48330 22.51888 22.54733 22.54927 22.55360 22.56064 22.62504 31.32520 31.43125 41.34815 41.38752 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.389133 -0.433933 -0.134449 -0.109840 -0.018751 0.243181 0.247990 -0.489476 -0.491786 -0.330782 -0.583842 -0.578661 -0.686946 -0.725203 -0.729922 -0.688245 -0.345770 0.266791 0.239802 0.221711 0.226169 0.242610 0.286915 0.275082 0.268396 0.270814 0.266074 0.275154 0.260100 0.277130 0.199091 0.238734 0.251936 0.199950 0.242555 0.229232 0.242857 0.195750 0.229863 0.239275 0.199933 0.251613 0.223081 0.223893 0.320524 0.380535 1.00000 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 O O N N C C C C C C C C C C C C C -0.068609 -0.053398 -0.134449 -0.109840 0.248040 0.243181 0.247990 -0.027963 -0.023007 0.231215 0.221442 0.233723 0.002814 -0.053467 -0.061452 0.002576 0.101204 1.00000 2.92015093e+00 -1.17334369e+00 -7.92445991e-01 1.76876321e+02 8.12725103e-01 1.59113323e+02 2.37471583e+00 -1.56276600e-01 1.40157197e+02 -22.0490 -7.0873 -0.0008 -0.0008 -0.0007 11.9022 27.1955 57.7068 74.1765 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6749 57.5506 73.9993 88.7572 116.2584 124.1765 130.7763 186.0605 191.1791 205.3688 208.0175 216.6129 220.5842 244.9169 246.3921 258.0868 272.3302 277.7077 282.1747 292.3779 308.1663 317.9519 343.1042 348.9967 356.3033 371.8453 387.9726 416.8775 426.5778 452.7632 477.8476 488.6469 531.1446 545.6174 550.0570 569.7195 622.6372 757.8170 778.5936 803.4104 831.2875 856.7687 861.9189 880.1455 906.1473 916.0235 922.4770 930.5622 949.4164 953.4090 961.5836 979.7691 984.3267 984.6870 1028.0807 1042.0485 1047.2760 1078.6051 1095.6814 1096.9643 1111.9893 1142.2847 1165.9585 1179.6326 1186.3690 1193.6999 1204.5431 1219.4458 1222.1171 1234.6109 1248.9110 1256.4197 1286.9525 1299.3316 1304.3400 1307.8868 1310.8912 1338.0689 1352.0049 1360.5407 1376.5614 1385.3013 1396.4909 1404.1201 1418.8535 1433.3317 1438.7635 1446.3155 1448.4328 1450.5042 1459.4771 1462.3683 1465.3314 1467.8980 1472.1100 1475.7826 1481.5964 1486.7685 1487.8482 1492.1248 1493.9953 1496.4637 1500.8379 2957.4883 2983.7828 2987.3951 2995.6315 2997.3813 3002.9566 3008.0030 3009.2419 3027.5483 3031.9570 3035.1820 3051.2261 3069.2534 3071.9755 3073.5543 3080.5053 3080.7504 3091.3703 3095.7792 3097.7275 3114.2480 3116.4167 3126.8399 3142.4027 3145.3083 3156.8777 3163.1323 3305.6429 3587.3020 4.1494 4.0814 3.5306 2.3336 2.2307 1.1749 2.1410 2.6779 2.4625 1.2868 1.2027 1.5250 1.0782 2.1172 1.8935 1.2660 2.0013 1.4135 1.7131 2.6250 2.9011 3.3665 2.5646 3.7379 2.7480 2.3968 1.1088 2.4339 2.2808 2.8166 2.8469 2.7533 2.8719 2.7724 2.9744 3.3016 3.3909 4.0854 3.0150 1.7440 2.1168 1.7249 1.9714 2.6464 2.7373 1.6071 1.5428 1.9166 5.0500 2.0241 2.8313 1.4181 1.6063 2.5189 2.3541 1.7660 2.1045 1.5699 1.4283 1.4800 2.1019 1.7447 2.1384 2.2550 1.4551 2.6966 2.4033 1.4267 1.8918 2.7903 1.4657 2.0211 1.2159 1.3600 1.2646 1.2696 1.3236 1.4235 1.2442 1.3019 1.1964 1.1902 1.1943 1.1922 1.1846 1.2804 1.0906 1.1754 1.0554 1.0643 1.0523 1.0601 1.0835 1.0526 1.0490 1.0548 1.0584 1.0511 1.0519 1.0561 1.0570 1.0606 1.0758 1.0549 1.0367 1.0372 1.0373 1.0384 1.0576 1.0608 1.1056 1.0816 1.0336 1.0344 1.0613 1.1011 1.0993 1.0993 1.1014 1.1013 1.0975 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