Gaussian 09 GINC-KIMIK2068 CBGUSER 000081597 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18009999999987 0 1 AuxInfo=1/0/N:5,4,7,6,9,8,20,18,19,11,10,16,17,13,12,15,14,2,3,1/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1880.inp" -scrdir="/scratch/" chk=000081597.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 000081597 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 12 15 14 43 14 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 37 38 14 39 40 16 17 18 41 19 42 20 44 20 45 46 1.421 1.3708 1.3556 0.981 1.2227 1.5296 1.5297 1.0968 1.0968 1.5305 1.0968 1.0967 1.5295 1.0968 1.0968 1.5301 1.0967 1.0966 1.5271 1.0967 1.097 1.5329 1.097 1.097 1.5221 1.0973 1.0972 1.5259 1.0979 1.098 1.0961 1.0979 1.5051 1.0955 1.0958 1.395 1.3949 1.3949 1.086 1.3949 1.0866 1.3946 1.0862 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 1 1 1 10 10 37 11 11 11 14 14 39 2 2 3 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 43 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 10 37 38 37 38 38 14 39 40 39 40 40 3 13 13 16 17 17 18 41 41 19 42 42 20 44 44 20 45 45 19 46 46 116.8219 111.9355 111.3273 109.5031 109.6251 109.6343 109.5068 107.1505 111.3255 109.481 109.6444 109.6502 109.4885 107.1579 111.3347 109.4799 109.6499 109.6568 109.4789 107.1466 111.2098 109.6435 109.736 109.4128 109.5619 107.1886 111.3381 109.6233 109.4675 109.6756 109.502 107.1393 113.5217 109.3534 109.2425 108.8271 108.912 106.7625 111.6706 110.1895 110.2959 109.4423 109.2118 105.8585 115.0131 108.8235 108.5863 108.9517 109.1053 105.9803 108.8541 109.1175 111.6425 110.073 107.757 109.3812 112.5796 109.5858 109.3904 108.2895 108.0666 108.851 124.0653 111.2186 124.716 120.0129 119.9942 119.9929 120.0011 122.3283 117.6493 119.9957 120.3164 119.6879 120.0048 120.0309 119.9631 120.0042 119.9959 119.9999 120.0012 120.0054 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 43 43 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 11 11 39 39 40 40 1 1 17 17 1 1 16 16 15 15 41 41 15 15 42 42 16 16 44 44 17 17 45 45 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 15 15 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 37 38 16 17 3 13 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 14 39 40 14 39 40 14 39 40 2 3 2 3 2 3 18 41 18 41 19 42 19 42 20 44 20 44 20 45 20 45 19 46 19 46 18 46 18 46 150.8205 -89.033 31.9908 30.0061 -149.981 0.0467 179.9317 178.641 -59.9585 57.3337 -59.9625 61.438 178.7303 57.3226 178.7231 -63.9847 178.6359 -59.9501 57.331 57.3159 178.7299 -63.989 -59.9767 61.4373 178.7184 178.6439 57.508 -59.9707 57.3422 -63.7938 178.7275 -59.9579 178.9061 61.4275 178.6269 -59.8363 57.4134 57.3161 178.8529 -63.8974 -59.9685 61.5683 178.818 -179.1137 -57.3835 59.1278 -57.8427 63.8876 -179.6012 59.3992 -178.8706 -62.3593 -178.2442 59.9032 -56.611 60.2494 -61.6032 -178.1173 -57.0509 -178.9035 64.5824 -179.0277 -56.5014 58.4279 58.9492 -178.5245 -63.5952 -57.0852 65.4411 -179.6297 -179.3511 61.0952 -58.1144 -57.0688 -176.6225 64.1679 58.3913 -61.1624 179.628 -177.5656 61.857 -57.405 59.9769 -60.6004 -179.8625 -55.3003 -175.8776 64.8603 178.2686 -1.8474 -60.4123 119.4718 57.3472 -122.7687 -179.9634 1.754 0.0237 -178.259 179.9697 -0.0078 -0.0174 -179.9949 -0.0156 -179.6141 178.3462 -1.2523 0.003 179.9847 179.9806 -0.0377 0.0012 -179.9043 179.6 -0.3056 0.005 179.9106 -179.9766 -0.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 276 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= 14878 NPrTT= 74418 LenC2= 10144 LenP2D= 31580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.52D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00318 0.00337 0.00365 0.00374 0.00375 0.00379 0.00413 0.00429 0.00557 0.00692 0.01968 0.02153 0.02155 0.02157 0.02157 0.02158 0.02159 0.02171 0.02190 0.02276 0.02345 0.03462 0.03466 0.03472 0.03481 0.03499 0.03539 0.03563 0.03627 0.03660 0.04488 0.04683 0.04810 0.04815 0.04818 0.04823 0.04844 0.04853 0.04930 0.05168 0.05557 0.05673 0.08291 0.08322 0.08358 0.08390 0.08445 0.08448 0.08461 0.08463 0.09660 0.10957 0.12136 0.12175 0.12221 0.12242 0.12285 0.12291 0.12298 0.12316 0.13298 0.13763 0.14718 0.15927 0.16000 0.16003 0.16040 0.16245 0.20351 0.21798 0.21899 0.21901 0.21909 0.21928 0.21970 0.21997 0.22051 0.22262 0.22549 0.23072 0.23383 0.23656 0.24647 0.25655 0.29168 0.29345 0.29407 0.29455 0.29469 0.29480 0.29743 0.29950 0.30487 0.31102 0.31846 0.33882 0.33918 0.33926 0.33990 0.34007 0.34016 0.34019 0.34029 0.34035 0.34037 0.34040 0.34042 0.34047 0.34054 0.34057 0.34063 0.34150 0.34209 0.34253 0.34776 0.35231 0.35258 0.35285 0.35322 0.36062 0.38231 0.42336 0.43073 0.46261 0.46544 0.46808 0.48337 0.49914 0.51310 0.53230 0.91105 RFO step: Lambda=-3.87349996D-08. 1 2 0.00095456 0.00000044 0.00000026 0.00000018 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.78640 2.65350 2.65874 1.88209 2.36244 2.91994 2.91948 2.09828 2.09792 2.91960 2.09810 2.09833 2.92029 2.09765 2.09745 2.91978 2.09779 2.09756 2.92132 2.09829 2.09781 2.91803 2.09846 2.09859 2.89166 2.09195 2.09161 2.91058 2.09177 2.09196 2.09904 2.09855 2.86465 2.09400 2.09378 2.67984 2.67998 2.67406 2.06738 2.66114 2.06827 2.66793 2.07138 2.67875 2.07091 2.06929 2.05956 1.90240 1.97591 1.90611 1.90790 1.90890 1.90700 1.85406 1.97797 1.90579 1.90727 1.90804 1.90679 1.85388 1.97792 1.90678 1.90870 1.90710 1.90508 1.85419 1.97674 1.90809 1.90722 1.90649 1.90741 1.85386 1.96593 1.90370 1.90676 1.91544 1.91245 1.85629 1.97057 1.90490 1.90557 1.91257 1.91190 1.85471 1.95936 1.92069 1.91913 1.89939 1.89780 1.86485 1.95793 1.91773 1.91783 1.90909 1.90868 1.84940 1.86762 1.91286 1.91394 1.93807 1.93643 1.89482 1.97738 1.93920 1.93950 1.88015 1.88082 1.84024 2.12283 1.93633 2.22403 2.17304 2.01191 2.09824 2.08149 2.11435 2.08734 2.09079 2.06991 2.12249 2.11025 2.07897 2.09397 2.10408 2.08387 2.09523 2.08152 2.10084 2.10083 3.13052 -1.04959 1.02882 -0.00851 3.13432 -0.00042 3.14115 3.10947 -1.04233 0.97861 -1.04240 1.08899 3.10993 0.97928 3.11067 -1.15158 3.09762 -1.05470 0.96795 0.96785 3.09871 -1.16182 -1.05488 1.07598 3.09864 3.11860 0.98837 -1.03380 0.98846 -1.14177 3.11925 -1.03345 3.11950 1.09733 3.09027 -1.06169 0.96069 0.95959 3.09081 -1.17000 -1.06123 1.07000 3.09237 3.12839 -1.02327 0.99722 -1.02367 1.10786 3.12835 0.99770 3.12924 -1.13346 3.08290 0.96457 -1.08507 0.95832 -1.16001 3.07353 -1.07392 3.09093 1.04130 3.13538 -1.02015 1.00818 1.00816 3.13581 -1.11904 -1.02020 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0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00011 0.00006 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00005 0.00002 -0.00003 0.00003 0.00006 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00004 -0.00015 -0.00014 0.00012 0.00011 -0.00004 0.00010 0.00004 0.00000 -0.00007 0.00008 0.00003 -0.00007 -0.00004 0.00005 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00005 -0.00005 -0.00003 -0.00004 0.00007 -0.00005 0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00009 0.00006 0.00016 -0.00005 -0.00031 0.00015 -0.00002 -0.00031 -0.00024 -0.00029 -0.00023 -0.00017 -0.00021 -0.00027 -0.00020 -0.00024 -0.00015 -0.00021 -0.00022 -0.00021 -0.00026 -0.00028 -0.00019 -0.00025 -0.00026 0.00022 0.00018 0.00019 0.00017 0.00013 0.00014 0.00019 0.00015 0.00016 -0.00047 -0.00046 -0.00041 -0.00042 -0.00042 -0.00037 -0.00040 -0.00040 -0.00035 -0.00015 -0.00010 -0.00012 -0.00009 -0.00004 -0.00006 -0.00012 -0.00007 -0.00009 0.00047 0.00045 0.00048 0.00045 0.00044 0.00046 0.00043 0.00041 0.00044 0.00009 0.00009 0.00003 0.00004 0.00005 -0.00001 0.00006 0.00007 0.00001 0.00077 0.00098 0.00081 0.00079 0.00099 0.00082 0.00081 0.00101 0.00084 0.00023 0.00010 0.00024 0.00024 0.00012 0.00025 0.00027 0.00015 0.00028 0.00069 0.00051 0.00077 0.00059 0.00074 0.00056 -0.00015 -0.00019 0.00013 0.00009 0.00013 0.00017 -0.00012 -0.00008 -0.00001 0.00002 0.00003 0.00006 0.00000 0.00007 -0.00004 0.00003 -0.00011 0.00005 -0.00014 0.00002 0.00012 -0.00004 0.00004 -0.00011 0.00011 0.00016 0.00008 0.00000 0.00008 -0.00005 -0.00006 0.00001 0.00000 -0.00007 0.00001 0.00001 -0.00006 0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00005 0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00017 0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00001 -0.00005 0.00000 0.00003 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0.00015 0.00018 -0.00081 -0.00081 -0.00077 -0.00078 -0.00078 -0.00074 -0.00072 -0.00072 -0.00068 -0.00010 -0.00007 -0.00007 -0.00002 0.00001 0.00001 -0.00008 -0.00005 -0.00006 0.00031 0.00032 0.00032 0.00027 0.00028 0.00028 0.00027 0.00028 0.00028 0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00118 0.00136 0.00131 0.00121 0.00138 0.00133 0.00122 0.00139 0.00134 0.00031 0.00013 0.00035 0.00034 0.00016 0.00038 0.00035 0.00017 0.00039 0.00089 0.00063 0.00104 0.00079 0.00090 0.00064 -0.00016 -0.00027 0.00000 -0.00012 0.00013 0.00013 -0.00001 -0.00001 0.00000 0.00002 0.00012 0.00013 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00006 0.00000 0.00005 -0.00003 -0.00008 0.00002 -0.00004 2.78651 2.65366 2.65883 1.88209 2.36252 2.91989 2.91942 2.09829 2.09791 2.91953 2.09811 2.09834 2.92022 2.09766 2.09746 2.91975 2.09779 2.09756 2.92127 2.09828 2.09780 2.91801 2.09846 2.09858 2.89160 2.09197 2.09161 2.91054 2.09176 2.09196 2.09901 2.09855 2.86447 2.09402 2.09383 2.67982 2.67999 2.67406 2.06735 2.66110 2.06828 2.66788 2.07138 2.67878 2.07090 2.06930 2.05955 1.90223 1.97587 1.90615 1.90791 1.90897 1.90699 1.85399 1.97800 1.90579 1.90726 1.90809 1.90678 1.85381 1.97795 1.90675 1.90875 1.90708 1.90509 1.85414 1.97672 1.90816 1.90722 1.90650 1.90741 1.85380 1.96581 1.90378 1.90678 1.91547 1.91247 1.85628 1.97058 1.90492 1.90556 1.91258 1.91188 1.85470 1.95942 1.92071 1.91907 1.89934 1.89782 1.86487 1.95793 1.91772 1.91786 1.90909 1.90869 1.84939 1.86759 1.91270 1.91406 1.93814 1.93641 1.89484 1.97745 1.93924 1.93944 1.88023 1.88085 1.84008 2.12274 1.93644 2.22401 2.17303 2.01185 2.09830 2.08146 2.11436 2.08737 2.09076 2.06979 2.12263 2.11022 2.07903 2.09393 2.10405 2.08392 2.09522 2.08158 2.10076 2.10085 3.13105 -1.04910 1.02932 -0.00925 3.13344 -0.00023 3.14110 3.10901 -1.04270 0.97815 -1.04276 1.08872 3.10957 0.97886 3.11033 -1.15200 3.09716 -1.05518 0.96742 0.96732 3.09816 -1.16242 -1.05536 1.07548 3.09809 3.11880 0.98852 -1.03361 0.98861 -1.14167 3.11938 -1.03325 3.11965 1.09752 3.08946 -1.06250 0.95992 0.95880 3.09004 -1.17074 -1.06195 1.06928 3.09170 3.12829 -1.02334 0.99715 -1.02369 1.10787 3.12836 0.99762 3.12918 -1.13352 3.08321 0.96489 -1.08475 0.95859 -1.15973 3.07382 -1.07365 3.09122 1.04158 3.13541 -1.02015 1.00818 1.00815 3.13578 -1.11907 -1.02020 1.10744 3.13577 3.10159 1.01485 -1.09418 -1.05107 -3.13782 1.03634 0.97421 -1.11254 3.06162 3.13998 1.02037 -1.02264 1.00743 -1.11219 3.12799 -1.01076 -3.13037 1.10981 3.13795 -0.00392 -0.99281 2.14850 0.98483 -2.15704 -3.13908 0.00196 0.00137 -3.14077 3.13966 -0.00176 -0.00089 3.14087 -0.00075 3.14092 3.14138 -0.00013 -0.00021 3.14142 3.14121 -0.00035 -0.00034 3.14151 3.14118 -0.00017 0.00082 -3.14102 -3.14081 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.004051 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.325160e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 12 15 14 43 14 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 37 38 14 39 40 16 17 18 41 19 42 20 44 20 45 46 1.4745 1.4042 1.4069 0.996 1.2501 1.5452 1.5449 1.1104 1.1102 1.545 1.1103 1.1104 1.5453 1.11 1.1099 1.5451 1.1101 1.11 1.5459 1.1104 1.1101 1.5442 1.1105 1.1105 1.5302 1.107 1.1068 1.5402 1.1069 1.107 1.1108 1.1105 1.5159 1.1081 1.108 1.4181 1.4182 1.4151 1.094 1.4082 1.0945 1.4118 1.0961 1.4175 1.0959 1.095 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 1 1 1 10 10 37 11 11 11 14 14 39 2 2 3 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 43 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 10 37 38 37 38 38 14 39 40 39 40 40 3 13 13 16 17 17 18 41 41 19 42 42 20 44 44 20 45 45 19 46 46 118.0042 108.9996 113.2111 109.2123 109.3147 109.3716 109.2632 106.2297 113.3294 109.1939 109.2786 109.3225 109.2508 106.2192 113.3263 109.2503 109.3605 109.2686 109.1529 106.2373 113.2589 109.3257 109.2758 109.2336 109.2866 106.2183 112.6397 109.0741 109.2491 109.7469 109.5754 106.3578 112.9055 109.1427 109.1811 109.582 109.5439 106.2672 112.263 110.0477 109.9579 108.827 108.7362 106.8478 112.1812 109.8781 109.8834 109.3828 109.3595 105.9626 107.0069 109.5991 109.6605 111.0433 110.9491 108.5651 113.2957 111.108 111.1251 107.7248 107.7633 105.4381 121.629 110.9435 127.4275 124.5058 115.274 120.2202 119.2606 121.1434 119.5959 119.7937 118.5968 121.6095 120.9083 119.1161 119.9756 120.5548 119.3972 120.048 119.2624 120.3692 120.3684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 15 12 12 43 43 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 11 11 39 39 40 40 1 1 17 17 1 1 16 16 15 15 41 41 15 15 42 42 16 16 44 44 17 17 45 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 15 15 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 37 38 16 17 3 13 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 14 39 40 14 39 40 14 39 40 2 3 2 3 2 3 18 41 18 41 19 42 19 42 20 44 20 44 20 45 20 45 19 46 19 46 18 46 18 179.3658 -60.1371 58.9473 -0.4873 179.5834 -0.024 179.9746 178.1593 -59.7209 56.07 -59.7251 62.3947 178.1856 56.1086 178.2284 -65.9807 177.4805 -60.4301 55.4595 55.4538 177.5433 -66.5671 -60.4401 61.6494 177.539 178.6827 56.6294 -59.2322 56.6345 -65.4187 178.7196 -59.2125 178.7342 62.8726 177.0594 -60.8302 55.0433 54.9802 177.0906 -67.0359 -60.8039 61.3065 177.18 179.2433 -58.6289 57.1367 -58.6521 63.4757 179.2414 57.1642 179.292 -64.9423 176.6373 55.2659 -62.1697 54.9075 -66.4639 176.1005 -61.5311 177.0975 59.6619 179.644 -58.4503 57.7644 57.7633 179.6689 -64.1164 -58.4534 63.4523 179.667 177.6403 58.0684 -62.7668 -60.2912 -179.8632 59.3016 55.7485 -63.8234 175.3413 179.8897 58.4552 -58.613 57.7018 -63.7327 179.1991 -57.9322 -179.3666 63.5651 179.7408 -0.2607 -56.9435 123.055 56.3752 -123.6263 -179.8473 0.1281 0.0786 -179.946 179.8819 -0.1083 -0.0506 179.9592 -0.0434 179.9606 179.9808 -0.0152 -0.0137 179.9912 179.9763 -0.0189 -0.0198 179.9913 179.9762 -0.0127 0.0486 -179.9625 -179.9562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:5,4,7,6,9,8,20,18,19,11,10,16,17,13,12,15,14,2,3,1/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.909319 0.000000 13.948697 2.277967 0.000000 6.242022 8.763579 7.707135 0.000000 7.444642 7.464973 6.675749 1.529585 0.000000 4.918499 9.990911 9.112333 1.529691 2.526168 0.000000 8.751109 6.252415 5.226161 2.526772 1.530455 3.886846 0.000000 3.757204 11.281083 10.210047 2.526171 3.885977 1.529453 5.052943 0.000000 9.970074 4.940016 4.344215 3.885848 2.525446 5.051613 1.530090 6.373324 0.000000 2.394530 12.514812 11.584910 3.883790 5.050216 2.524049 6.372259 1.527059 7.575662 0.000000 11.298833 3.715647 2.816719 5.088082 3.909974 6.402622 2.561892 7.614053 1.532944 8.911869 0.000000 1.420962 13.798293 12.719605 5.048513 6.369028 3.880483 7.575084 2.522949 8.878292 1.522090 10.136398 0.000000 12.550025 2.362162 2.419997 6.429044 5.105427 7.631584 3.941726 8.937879 2.580002 10.155631 1.525910 11.450166 0.000000 13.815616 1.355554 1.222656 7.608669 6.400146 8.910819 5.082659 10.134455 3.910555 11.426064 2.521413 12.657107 1.505130 0.000000 1.370782 16.064676 15.032362 7.357479 8.619952 6.106687 9.877896 4.844239 11.138407 3.613310 12.431283 2.378229 13.714409 14.947364 0.000000 2.395441 16.416973 15.211487 7.671073 9.057630 6.611313 10.178676 5.182787 11.537970 4.260309 12.729773 2.785113 14.090344 15.237747 1.395020 0.000000 2.395151 16.995707 16.072357 8.406085 9.570050 7.071775 10.895279 5.949127 12.079154 4.606304 13.423101 3.613991 14.647851 15.924549 1.394947 2.416096 0.000000 3.667957 17.655785 16.405591 8.948856 10.346627 7.927198 11.435219 6.494421 12.806941 5.603876 13.971041 4.154632 15.344493 16.465398 2.416135 1.394877 2.789806 0.000000 3.667723 18.195157 17.206794 9.586361 10.798041 8.315093 12.077472 7.120933 13.296571 5.871196 14.605547 4.750195 15.857967 17.102959 2.416018 2.789662 1.394890 2.415846 0.000000 4.160609 18.506674 17.363238 9.828874 11.150314 8.692233 12.324445 7.355233 13.632776 6.289916 14.860172 4.966282 16.183925 17.357053 2.789828 2.415843 2.416107 1.394630 1.394931 0.000000 6.431095 8.879551 7.677729 1.096823 2.159367 2.161136 2.764015 2.744587 4.173481 4.173651 5.211655 5.170528 6.607987 7.682851 7.407953 7.601901 8.457468 8.794579 9.543788 9.694860 0.000000 6.421155 8.900798 7.690692 1.096809 2.160915 2.159496 2.744841 2.763817 4.175933 4.171088 5.210888 5.164441 6.610458 7.696552 7.537433 7.730323 8.690831 9.023047 9.858338 10.006385 1.765078 0.000000 7.537805 7.529894 6.940294 2.159087 1.096827 2.763200 2.162013 4.172783 2.743725 5.178023 4.178637 6.557027 5.209987 6.558071 8.676181 9.205306 9.508023 10.455496 10.722995 11.155202 2.496099 3.065462 0.000000 7.511689 7.571901 6.980099 2.161097 1.096723 2.744755 2.159870 4.176015 2.762072 5.158356 4.199361 6.539475 5.229293 6.594657 8.771463 9.301574 9.697356 10.639230 10.986922 11.414384 3.065757 2.517109 1.765095 0.000000 5.024404 10.073535 9.332818 2.159166 2.763143 1.096827 4.173689 2.161218 5.178848 2.743309 6.582869 4.153346 7.718326 9.051265 6.322508 6.938425 7.252686 8.302527 8.566879 9.030816 3.065627 2.496221 3.112525 2.526484 0.000000 5.053111 10.037574 9.313042 2.161317 2.744877 1.096800 4.177051 2.158926 5.159381 2.761671 6.570624 4.182734 7.698659 9.025554 6.186549 6.819905 6.986006 8.079212 8.219928 8.706370 2.517498 3.065972 2.526650 3.050474 1.765030 0.000000 8.888672 6.412742 5.169125 2.746776 2.161817 4.177805 1.096679 5.162396 2.158548 6.554770 2.789241 7.655196 4.226459 5.187005 9.917193 10.124028 10.940480 11.312650 12.048802 12.219353 2.529004 3.052747 2.516970 3.066155 4.708297 4.383514 0.000000 8.883088 6.440276 5.211412 2.767764 2.162930 4.177983 1.096588 5.184817 2.160386 6.554608 2.803565 7.659935 4.227327 5.214996 10.018973 10.234184 11.121008 11.505955 12.301388 12.477068 3.116107 2.531063 3.068433 2.500242 4.350749 4.711385 1.765218 0.000000 4.062596 11.372061 10.194984 2.764354 4.174544 2.160681 5.181708 1.096680 6.553171 2.159244 7.701225 2.767871 9.067981 10.193458 4.919975 5.087990 6.013863 6.286906 7.057158 7.175083 2.527596 3.113104 4.347549 4.708159 3.066836 2.498516 5.056600 5.392275 0.000000 4.050107 11.385868 10.189342 2.742764 4.173648 2.158910 5.158688 1.096976 6.552631 2.157250 7.691634 2.740016 9.067613 10.196132 5.109882 5.258377 6.344747 6.582707 7.479042 7.581108 3.049414 2.524910 4.704584 4.379295 2.514407 3.064066 5.316926 5.055973 1.764970 0.000000 10.016950 5.067888 4.765794 4.156415 2.739414 5.154244 2.158026 6.531048 1.097000 7.639495 2.153765 8.991596 2.814407 4.193293 11.158585 11.630918 12.006496 12.871446 13.211822 13.612835 4.339643 4.692534 2.499756 3.077647 5.354770 5.026240 2.509559 3.064091 6.643452 6.882921 0.000000 10.025460 5.088089 4.791423 4.178005 2.751640 5.167236 2.156621 6.559027 1.097022 7.652615 2.154875 9.007024 2.801640 4.210477 11.261532 11.736873 12.184935 13.050966 13.455335 13.855379 4.709490 4.376361 3.067375 2.533101 5.059492 5.328859 3.061907 2.499920 6.909890 6.691935 1.760971 0.000000 2.621508 12.581604 11.773016 4.196862 5.188942 2.771560 6.580572 2.166236 7.675837 1.097296 9.062045 2.152368 10.235017 11.545254 3.711165 4.548359 4.436693 5.788783 5.701491 6.278484 4.393313 4.725830 5.082210 5.350818 3.086956 2.555696 6.715695 6.932706 2.508212 3.069405 7.581899 7.789098 0.000000 2.628277 12.567902 11.749078 4.167178 5.162904 2.747189 6.542338 2.167512 7.649446 1.097201 9.031486 2.149348 10.208439 11.524206 3.986973 4.773470 4.894686 6.142916 6.237553 6.767220 4.701884 4.354352 5.359729 5.035254 2.509104 3.078423 6.896813 6.659983 3.071449 2.526898 7.762505 7.568355 1.750971 0.000000 11.400906 4.016891 2.756373 5.203951 4.194623 6.581671 2.770920 7.697071 2.154355 9.042191 1.097862 10.196501 2.149847 2.760257 12.541082 12.768096 13.605862 14.021451 14.788347 14.981105 5.391307 5.092899 4.709108 4.390271 6.700887 6.921380 3.085809 2.562902 7.834249 7.617440 3.055818 2.508040 9.320331 9.120609 0.000000 11.401179 3.978476 2.715819 5.196729 4.190836 6.577830 2.782129 7.683234 2.151356 9.038382 1.097952 10.192715 2.151887 2.726445 12.458029 12.682955 13.454125 13.867678 14.576286 14.768721 5.086335 5.378818 4.362350 4.724197 6.929275 6.695689 2.559082 3.127849 7.613342 7.797135 2.490749 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2.785799 12.815611 13.089349 13.952527 14.456291 15.231499 15.475301 5.490028 5.158324 4.784984 4.439811 6.797894 7.030694 3.144611 2.579011 7.992395 7.738545 3.100459 2.541350 9.450368 9.277247 0.000000 11.595336 4.085160 2.846385 5.277507 4.256554 6.693670 2.808803 7.818365 2.184645 9.205020 1.107020 10.352490 2.174437 2.787250 12.810850 13.039823 13.976561 14.398527 15.240955 15.446656 5.172275 5.430209 4.458544 4.792642 7.048884 6.830773 2.585114 3.118020 7.758250 7.900509 2.546470 3.100311 9.322834 9.478488 1.767693 0.000000 2.122902 14.134185 13.016418 5.281806 6.704822 4.265203 7.828461 2.806498 9.221502 2.189961 10.385903 1.110762 11.745627 12.931634 2.760815 2.859774 4.076785 4.211490 5.108145 5.173315 5.412575 5.192177 7.043438 6.860597 4.484379 4.790049 7.910596 7.771493 3.089779 2.611449 9.463895 9.340546 3.093885 2.536521 10.349719 10.454971 0.000000 2.123486 14.127338 13.074711 5.315982 6.692331 4.253154 7.857643 2.842393 9.211289 2.188575 10.410363 1.110505 11.737988 12.950737 2.753238 2.837786 4.076450 4.190649 5.103148 5.159815 5.185268 5.556163 6.770819 7.042195 4.783449 4.400366 7.771793 8.030226 2.598851 3.227361 9.258815 9.468937 2.506555 3.090671 10.548409 10.355837 1.803461 0.000000 12.770760 2.622814 3.173451 6.699142 5.284237 7.822976 4.261374 9.215866 2.815723 10.372420 2.197589 11.731255 1.108097 2.132755 14.102554 14.582913 15.098728 15.987893 16.450801 16.876673 7.053922 6.832732 5.444738 5.175160 7.760649 7.912100 4.795901 4.459246 9.476568 9.320902 3.132100 2.592140 10.430141 10.351007 2.554226 3.104418 11.871924 11.971647 0.000000 12.785340 2.618993 3.176583 6.692140 5.289097 7.831968 4.258780 9.203756 2.817171 10.385613 2.197717 11.715054 1.107981 2.133173 14.099524 14.539658 15.122311 15.936847 16.460897 16.851656 6.811005 7.040517 5.162627 5.481685 7.982373 7.737030 4.450539 4.790846 9.281455 9.456398 2.588435 3.142487 10.316561 10.532748 3.104576 2.553012 11.964589 11.803861 1.763278 0.000000 2.788120 16.111120 14.893969 7.270637 8.736310 6.317317 9.798724 4.801226 11.229186 4.116224 12.340789 2.596565 13.735457 14.877742 2.193774 1.094010 3.457023 2.174479 3.925588 3.444155 7.144043 7.258008 8.954821 9.033781 6.705860 6.640277 9.700448 9.798599 4.638327 4.744976 11.389261 11.466770 4.627154 4.648523 12.348574 12.270831 2.370417 2.337894 13.962138 13.894527 0.000000 2.560248 17.279492 16.580758 8.713369 9.789601 7.254762 11.215040 6.275333 12.343080 4.770188 13.740836 4.032215 14.884313 16.252255 2.166798 3.439989 1.094483 3.917821 2.190114 3.455138 8.990388 8.938381 9.787872 9.705094 7.151935 7.239726 11.440391 11.381562 6.636003 6.606001 12.341460 12.273438 4.704086 4.639657 13.879922 13.936460 4.501868 4.508996 14.857342 14.911617 4.349448 0.000000 15.948571 0.995958 2.389945 9.665647 8.386721 10.962617 7.085859 12.245977 5.813866 13.532956 4.515601 14.798566 3.274802 1.970741 17.231987 17.570617 18.314295 18.951094 19.632098 19.942765 9.758472 9.743161 8.496457 8.508522 11.061604 11.040053 7.203715 7.197452 12.324016 12.301538 5.979405 5.984014 13.600135 13.630912 4.687482 4.686805 14.895939 14.905128 3.537097 3.534743 16.846660 18.152400 0.000000 4.660190 18.577081 17.305583 9.755115 11.224852 8.794833 12.270901 7.286843 13.711857 6.497139 14.800977 4.969339 16.209343 17.329317 3.434370 2.171017 3.919702 1.096128 3.437200 2.177404 9.595369 9.709839 11.427260 11.511366 9.140189 9.076198 12.139406 12.244602 7.097691 7.194624 13.866419 13.952686 6.900881 6.914574 14.787236 14.699896 4.734874 4.709248 16.445518 16.368111 2.488723 5.013879 19.298324 0.000000 4.551089 19.626645 18.802910 10.898427 12.089601 9.516894 13.455075 8.356433 14.665233 6.955235 16.013585 5.870939 17.221144 18.549739 3.435574 3.927533 2.167729 3.436541 1.095879 2.183129 11.063270 11.046946 12.118529 12.072970 9.499453 9.550575 13.595315 13.570031 8.560807 8.560061 14.686210 14.650702 6.979201 6.934891 16.114109 16.142210 6.107632 6.106002 17.240058 17.267713 5.021466 2.519889 20.475431 4.346701 0.000000 5.329202 20.217031 19.131960 11.337722 12.705134 10.153089 13.914496 8.764185 15.267897 7.631105 16.485317 6.227483 17.815786 19.036977 3.928540 3.450959 3.445961 2.180704 2.185856 1.095024 11.320090 11.373989 12.823363 12.849970 10.325330 10.313133 13.900591 13.946620 8.749794 8.800407 15.358493 15.391356 7.848425 7.834783 16.518587 16.482743 6.201777 6.187321 17.953676 17.921932 4.345919 4.363514 20.998959 2.513086 2.519870 0.000000 2.3985909 0.0438726 0.0432180 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= 223 224 224 225 225 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 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= 14878 NPrTT= 74418 LenC2= 9956 LenP2D= 31011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 222 222 222 223 224 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.401881106794 -887.480866416859 -0.078985310065 -887.765765081120 -0.284898664261 -886.675206580453 1.090558500666 -887.782743349268 -1.107536768815 -887.898526790459 -0.115783441191 -887.899955704111 -0.001428913652 -887.900189195216 -0.000233491105 -887.900284555720 -0.000095360504 -887.900288908264 -0.000004352543 -887.900057012357 0.000231895907 -887.900058343616 -0.000001331259 -887.900057907081 0.000000436535 -887.900058555567 -0.000000648486 -887.900058586754 -0.000000031187 -887.900058587501 -0.000000000747 -887.900058587529 -0.000000000028 -887.900058587581 -0.000000000052 -887.900058588 18 8.846078595001e+02 -4.737466491201e+03 1.630861549060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.91029611e-01 -1.25006986e-01 1.88375743e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003478720 -0.033006180 0.003831934 0.020182513 -0.024423580 0.005726231 0.006450953 0.045268524 -0.005708662 0.000045509 -0.010739102 0.001533490 0.000715832 0.010939192 -0.001968255 -0.000738683 0.010328756 -0.000918882 0.004509877 -0.008182062 0.002395756 -0.002172447 -0.007829741 -0.000628604 0.008962088 0.000536629 -0.000197945 -0.003496539 -0.002005563 -0.003160668 -0.004006323 0.007581081 -0.001640425 0.024036199 0.005859428 -0.002149064 -0.007728321 -0.000273110 0.000778787 -0.027012405 -0.020220377 -0.000633691 -0.002706834 0.007528269 -0.002070839 -0.002373011 0.018517766 -0.004152389 -0.001027297 -0.017539075 0.002762150 -0.002547460 0.006644327 -0.000645591 -0.003902911 -0.005350033 0.001906798 -0.014212398 0.007689568 0.005314947 -0.000472965 0.005954602 0.005055177 0.000374267 0.004321122 -0.006507157 -0.000114330 -0.004138725 0.006598213 0.000319598 -0.006151125 -0.004994723 0.000161558 -0.005656727 -0.005100897 -0.000182222 -0.004455683 0.006370381 -0.000761747 0.006401998 0.004763974 0.000090230 0.004236631 -0.006655772 0.000134237 0.006062387 0.005505308 0.001017628 0.004872772 -0.006477818 -0.001691863 -0.004846903 0.007046725 -0.000671606 -0.007110768 -0.005234201 -0.001550535 -0.001913664 0.006248735 0.000924204 -0.003992432 -0.005527470 0.000756451 0.004234118 -0.004834984 0.000532186 0.005354113 0.003422692 0.002177565 0.007161073 -0.006991798 -0.004102988 0.006721144 0.004037813 0.002477679 -0.008496382 -0.001922823 0.001942620 -0.007864461 0.004099476 0.005863433 0.000761854 -0.002718138 0.003991054 -0.005108645 -0.000425062 0.009487595 0.007792707 -0.000144612 -0.000862155 0.006289036 -0.001271390 -0.003657888 -0.004336365 0.003011811 -0.005681629 0.002583603 0.002271465 0.045268524 0.008335122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -887.918154183668 -887.918178331086 -0.000024147418 -887.918017360787 0.000160970299 -887.918010673440 0.000006687346 -887.918019190357 -0.000008516917 -887.918019189323 0.000000001034 -887.918019214035 -0.000000024712 -887.918019214989 -0.000000000954 -887.918019215053 -0.000000000064 -887.918019215057 -0.000000000004 -887.918019215 10 8.833270868007e+02 -4.686599790408e+03 1.606203613436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810328 -18.784509 -18.768715 -10.039221 -9.959246 -9.950710 -9.918518 -9.904893 -9.903434 -9.902265 -9.897988 -9.897811 -9.896929 -9.896903 -9.896080 -9.894393 -9.891808 -9.890484 -9.890103 -9.889834 -1.016387 -0.960509 -0.936571 -0.768865 -0.740879 -0.732469 -0.712275 -0.686929 -0.672939 -0.663082 -0.639304 -0.605567 -0.571829 -0.548610 -0.535909 -0.523980 -0.521385 -0.516308 -0.512985 -0.476597 -0.443768 -0.441719 -0.438471 -0.431350 -0.421459 -0.412024 -0.410826 -0.401157 -0.392174 -0.379852 -0.377484 -0.371688 -0.367948 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-0.00719 0.00304 -0.00265 -0.00932 0.00115 -0.00428 -0.00165 -0.05059 -0.00017 0.00009 -0.02753 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13233 0.85935 0.94429 0.90919 0.96177 1.15867 1.30879 0.16436 0.36804 0.46392 1.13238 0.85936 0.95496 0.89071 0.98767 1.19418 1.25924 0.20456 0.42597 0.50879 1.13255 0.85916 0.97812 0.85287 1.30784 1.04968 1.01646 0.45154 0.22526 0.35759 1.17431 0.81421 0.72322 0.62063 0.85870 0.88025 0.91295 0.04946 0.14641 0.20505 1.17431 0.81421 0.72344 0.61961 0.85890 0.88076 0.91210 0.04914 0.14746 0.20354 1.17431 0.81421 0.72359 0.62056 0.85677 0.87992 0.91533 0.04545 0.14283 0.20753 1.17431 0.81421 0.72326 0.62090 0.85738 0.88162 0.91340 0.04735 0.14633 0.20627 1.17430 0.81424 0.72260 0.62153 0.85682 0.88059 0.91613 0.05838 0.14318 0.18875 1.17430 0.81422 0.72285 0.62247 0.85954 0.88206 0.91145 0.04584 0.14497 0.19123 1.17427 0.81418 0.72387 0.62378 0.85102 0.88422 0.93298 0.05073 0.13425 0.21752 1.17428 0.81426 0.72317 0.61988 0.84408 0.88941 0.92778 0.04581 0.12206 0.21519 1.17442 0.81412 0.74471 0.62897 0.77565 0.84489 0.95929 0.04905 0.12105 0.20490 1.17424 0.81419 0.72690 0.63580 0.85441 0.90305 0.93117 0.06836 0.15813 0.22190 1.17473 0.81392 0.81083 0.24964 0.85649 0.83721 0.71357 0.10184 0.09088 0.17991 1.17448 0.81406 0.77881 0.29066 0.78602 0.93634 0.80534 -0.07944 -0.07095 0.19560 1.17432 0.81419 0.74767 0.51981 0.93115 0.90290 0.80288 0.06715 0.10444 0.28733 1.17435 0.81413 0.74989 0.54534 0.90820 0.93285 0.78535 0.03744 0.18377 0.25025 1.17443 0.81412 0.75468 0.53222 0.90920 0.93752 0.75271 -0.02206 0.12520 0.24523 1.17443 0.81417 0.75736 0.51238 0.92416 0.92420 0.75139 0.06037 0.03063 0.24855 1.17439 0.81421 0.75223 0.52599 0.93138 0.90452 0.77609 0.13810 -0.01257 0.25410 0.51369 0.29218 0.51374 0.29106 0.51379 0.29199 0.51373 0.29210 0.51363 0.28993 0.51370 0.28979 0.51354 0.29017 0.51357 0.28949 0.51346 0.29584 0.51355 0.29254 0.51364 0.29467 0.51359 0.29476 0.51198 0.27339 0.51166 0.27205 0.51221 0.26961 0.51221 0.27018 0.51447 0.27957 0.51463 0.28003 0.50586 0.24184 0.50592 0.24173 0.51707 0.23550 0.51215 0.23883 0.47353 0.15120 0.51636 0.26208 0.51615 0.25814 0.51589 0.25773 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270718 -0.417830 -0.231058 -0.385195 -0.383479 -0.380514 -0.385033 -0.376511 -0.368925 -0.406826 -0.375917 -0.317058 -0.488144 0.170979 0.369092 -0.351842 -0.381558 -0.223242 -0.197643 -0.258452 0.194133 0.195208 0.194214 0.194172 0.196438 0.196512 0.196292 0.196939 0.190694 0.193910 0.191695 0.191642 0.214626 0.216285 0.218181 0.217610 0.205959 0.205346 0.252305 0.252353 0.247431 0.249017 0.375265 0.221555 0.225708 0.226383 0.00000 3.77562223e-01 -1.03171903e-01 1.41708540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9597 -0.2622 0.3602 1.0580 -128.0511 -124.0092 -124.5816 -16.2690 4.1834 2.0126 -2.5038 1.5382 0.9657 -16.2690 4.1834 2.0126 37.4712 3.6653 13.8130 -87.1011 -65.9896 31.9689 25.5185 -0.4635 6.5725 25.4256 -25728.7854 -634.5881 -211.3685 -537.6415 296.7942 9.3126 41.5168 123.9396 32.6669 -5245.5579 -5179.3952 -148.7841 168.4691 65.4103 26.1245 0 -887.9180192 6.88E-9 1.522E-5 -1.8615227,1.1435774,0.7179453,-12.095615,3.1102619,1.49631 C01 [X(C17H26O3)] 0.3775622 -0.1031719 0.1417085 @ 0.000012738 -0.000048738 -0.000001030 0.000045910 -0.000027263 -0.000005418 0.000000591 0.000003841 -0.000012587 -0.000004702 -0.000007380 -0.000000235 0.000009606 0.000008894 -0.000001413 -0.000004665 0.000002699 -0.000003171 -0.000006903 -0.000006841 -0.000001487 0.000008702 0.000002361 0.000005270 -0.000009348 0.000006491 0.000000129 0.000003340 0.000018354 0.000000098 0.000004981 -0.000018178 0.000005639 0.000056719 0.000037611 -0.000002108 0.000035519 0.000044135 -0.000036482 -0.000064878 0.000005575 0.000028069 -0.000063648 0.000021349 0.000009355 0.000018646 -0.000019933 -0.000007897 -0.000020525 0.000006390 -0.000000575 -0.000018508 0.000006231 -0.000002878 0.000010562 -0.000020713 0.000006676 0.000025457 0.000012642 -0.000002693 0.000001240 0.000004914 -0.000008108 0.000000283 -0.000004099 0.000001570 -0.000002795 0.000002582 0.000002697 0.000000026 -0.000002080 0.000007013 -0.000000930 -0.000001169 0.000004765 0.000000246 0.000000737 0.000004362 0.000002491 0.000003502 -0.000008015 -0.000000367 -0.000002057 0.000002219 -0.000001741 -0.000002403 -0.000006948 -0.000001117 -0.000001835 0.000002769 0.000000952 0.000003576 0.000000798 0.000000826 0.000000717 0.000005676 -0.000007035 -0.000003065 0.000008127 0.000007296 -0.000002282 0.000000421 -0.000003097 -0.000002757 -0.000003764 0.000000526 0.000006438 -0.000007720 -0.000014385 -0.000026408 0.000004072 0.000011264 0.000003541 -0.000007850 -0.000003118 -0.000010861 0.000012335 -0.000007039 0.000000966 0.000008724 -0.000014314 -0.000000272 0.000000704 0.000011522 -0.000001759 0.000007893 -0.000015223 0.000002296 -0.000000618 -0.000006454 -0.000005024 -0.000009057 0.000000862 0.000006187 0.000004681 0.000000486 0.000003087 -0.000004008 252.18009999999987 AuxInfo=1/0/N:5,4,7,6,9,8,20,18,19,11,10,16,17,13,12,15,14,2,3,1/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000081597 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:5,4,7,6,9,8,20,18,19,11,10,16,17,13,12,15,14,2,3,1/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18953.inp" -scrdir="/scratch/" chk=000081597-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081597 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000298 0.000058 0.086207 0.025391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.107952e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.1510793314 252 584 252 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 252.18009999999987 AuxInfo=1/0/N:5,4,7,6,9,8,20,18,19,11,10,16,17,13,12,15,14,2,3,1/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.115511 0.000000 14.253299 2.321025 0.000000 6.347667 8.883441 7.906740 0.000000 7.567117 7.549118 6.838789 1.545166 0.000000 4.987534 10.128968 9.332107 1.544921 2.579917 0.000000 8.908069 6.319650 5.369435 2.581725 1.544984 3.963005 0.000000 3.814969 11.454615 10.466664 2.581778 3.963143 1.545349 5.163471 0.000000 10.147489 4.968537 4.445974 3.963789 2.580610 5.160510 1.545083 6.507935 0.000000 2.415684 12.701149 11.857486 3.957960 5.152249 2.572368 6.500982 1.545896 7.732798 0.000000 11.471617 3.788334 2.915499 5.156370 3.958804 6.501875 2.574667 7.738075 1.544156 9.059563 0.000000 1.474501 14.000629 13.009462 5.135884 6.478043 3.933614 7.717511 2.554155 9.043788 1.530199 10.292062 0.000000 12.707021 2.408773 2.482815 6.488229 5.140381 7.720252 3.944115 9.052874 2.559784 10.292484 1.540213 11.595862 0.000000 14.013469 1.406946 1.250149 7.708837 6.468308 9.033846 5.127210 10.290431 3.921464 11.599130 2.552832 12.844238 1.515905 0.000000 1.404170 16.417299 15.471472 7.582955 8.872208 6.296881 10.161627 5.007007 11.450515 3.737606 12.734690 2.467822 14.009063 15.284575 0.000000 2.497760 16.803390 15.684112 7.923866 9.331072 6.820344 10.491138 5.371058 11.873087 4.404727 13.056376 2.902925 14.409128 15.605586 1.418113 0.000000 2.383978 17.470855 16.635851 8.731022 9.928611 7.353181 11.287757 6.194146 12.506352 4.788465 13.847517 3.738876 15.063952 16.385438 1.418183 2.459024 0.000000 3.762997 18.193875 17.034720 9.319447 10.738866 8.234681 11.878753 6.777892 13.273777 5.811063 14.438142 4.316983 15.803961 16.984059 2.444401 1.415051 2.823586 0.000000 3.686936 18.802089 17.903353 10.005266 11.253269 8.673430 12.577868 7.438475 13.833816 6.101204 15.146998 4.911430 16.393491 17.692759 2.445188 2.831666 1.408215 2.441128 0.000000 4.234495 19.152743 18.100428 10.278142 11.630397 9.072030 12.857951 7.699805 14.197815 6.541663 15.431047 5.154321 16.749118 17.983550 2.833516 2.459260 2.453985 1.411809 1.417533 0.000000 6.544507 9.021730 7.903299 1.110362 2.179360 2.181211 2.823940 2.793093 4.253536 4.252766 5.285979 5.237098 6.672484 7.802415 7.690204 7.884299 8.910531 9.247291 10.125946 10.286376 0.000000 6.539365 9.013757 7.863953 1.110170 2.180544 2.179662 2.797188 2.830301 4.250158 4.245757 5.262084 5.279918 6.665311 7.781921 7.710623 7.960114 8.896557 9.329215 10.129827 10.333345 1.776072 0.000000 7.654774 7.619783 7.126013 2.179050 1.110267 2.821321 2.180558 4.245091 2.799959 5.284102 4.246244 6.647569 5.249799 6.640975 8.976252 9.499264 9.977327 10.903962 11.314902 11.745688 2.521543 3.095094 0.000000 7.622319 7.636910 7.120900 2.180240 1.110389 2.794092 2.179720 4.253689 2.819065 5.251069 4.250478 6.660492 5.266882 6.648770 8.968768 9.544768 9.934926 10.956701 11.290616 11.764992 3.095203 2.548717 1.776048 0.000000 5.075015 10.203488 9.536769 2.179389 2.827692 1.110028 4.253111 2.180002 5.296264 2.775149 6.686615 4.222628 7.815088 9.167817 6.430447 7.098608 7.365792 8.504244 8.722146 9.236812 3.095751 2.517714 3.183953 2.585870 0.000000 5.117033 10.171997 9.546402 2.180738 2.790460 1.109922 4.248181 2.178422 5.260943 2.819297 6.676393 4.216011 7.782852 9.153033 6.447168 7.065409 7.415625 8.466941 8.754642 9.230306 2.554434 3.095503 2.575060 3.078094 1.775694 0.000000 9.053885 6.507720 5.342969 2.801307 2.180477 4.255021 1.110102 5.270111 2.179369 6.688507 2.807069 7.785653 4.235387 5.255142 10.244717 10.459696 11.432944 11.820177 12.678633 12.865515 2.587288 3.096037 2.545416 3.095712 4.790052 4.467225 0.000000 9.042303 6.504639 5.324864 2.820828 2.179741 4.248512 1.109981 5.296447 2.179967 6.677231 2.796152 7.816120 4.232321 5.245919 10.256342 10.523659 11.411359 11.892259 12.674035 12.903913 3.172240 2.579552 3.095695 2.526286 4.421765 4.779835 1.775580 0.000000 4.128199 11.563209 10.480299 2.830672 4.249974 2.177729 5.300883 1.110367 6.688710 2.186917 7.834136 2.765837 9.186677 10.367828 5.169235 5.330178 6.435901 6.695893 7.595775 7.717919 2.586643 3.199315 4.408786 4.785491 3.093386 2.511502 5.173646 5.520205 0.000000 4.132109 11.553225 10.418919 2.788020 4.249044 2.179812 5.261382 1.110112 6.683508 2.184514 7.799065 2.815163 9.177847 10.337413 5.195946 5.402697 6.435215 6.769814 7.609635 7.764197 3.067559 2.580867 4.777004 4.472837 2.554814 3.093640 5.402226 5.160209 1.777518 0.000000 10.209605 5.086953 4.875758 4.245984 2.812811 5.284117 2.178453 6.677484 1.110456 7.818456 2.183330 9.159853 2.788538 4.207293 11.526113 11.996993 12.542065 13.398247 13.879687 14.285093 4.425557 4.779340 2.574396 3.155981 5.499973 5.149230 2.528296 3.094451 6.779804 7.024776 0.000000 10.188114 5.093353 4.872806 4.252567 2.801746 5.267925 2.179005 6.690032 1.110527 7.797756 2.182889 9.176643 2.793435 4.209241 11.526206 12.044967 12.510564 13.454379 13.864369 14.310552 4.788249 4.459009 3.106153 2.583064 5.168748 5.409537 3.094484 2.539635 7.041652 6.834415 1.776867 0.000000 2.645389 12.736883 12.039356 4.254205 5.256889 2.788750 6.685228 2.188278 7.799328 1.107012 9.191838 2.158772 10.340125 11.697939 3.976665 4.791353 4.859482 6.152690 6.201688 6.762703 4.486670 4.785186 5.155662 5.383876 3.056000 2.580810 6.847564 7.031128 2.568682 3.102549 7.729399 7.879662 0.000000 2.606079 12.782751 12.024351 4.258630 5.310054 2.841516 6.695945 2.186991 7.849350 1.106830 9.207792 2.157459 10.387015 11.719298 3.951402 4.793594 4.814877 6.153922 6.166382 6.747049 4.794873 4.415782 5.534546 5.176814 2.591046 3.212671 7.051614 6.786652 3.103009 2.519326 8.004370 7.759410 1.777861 0.000000 11.580737 4.086926 2.840759 5.287747 4.252199 6.684719 2.814036 7.834003 2.184500 9.191636 1.106917 10.372221 2.174661 2.785799 12.815611 13.089349 13.952526 14.456290 15.231498 15.475300 5.490029 5.158323 4.784984 4.439811 6.797893 7.030694 3.144611 2.579011 7.992395 7.738545 3.100459 2.541351 9.450367 9.277246 0.000000 11.595336 4.085160 2.846385 5.277508 4.256555 6.693670 2.808804 7.818365 2.184645 9.205020 1.107020 10.352490 2.174438 2.787250 12.810850 13.039823 13.976561 14.398527 15.240955 15.446656 5.172275 5.430209 4.458544 4.792643 7.048884 6.830774 2.585114 3.118019 7.758250 7.900509 2.546470 3.100312 9.322833 9.478487 1.767693 0.000000 2.122903 14.134185 13.016418 5.281805 6.704821 4.265203 7.828461 2.806498 9.221502 2.189961 10.385903 1.110762 11.745627 12.931633 2.760815 2.859774 4.076786 4.211490 5.108145 5.173315 5.412574 5.192177 7.043438 6.860597 4.484379 4.790049 7.910596 7.771494 3.089779 2.611449 9.463894 9.340546 3.093885 2.536521 10.349718 10.454971 0.000000 2.123487 14.127338 13.074711 5.315982 6.692331 4.253154 7.857643 2.842393 9.211289 2.188575 10.410363 1.110506 11.737988 12.950737 2.753238 2.837786 4.076451 4.190648 5.103148 5.159815 5.185268 5.556163 6.770820 7.042195 4.783450 4.400366 7.771793 8.030227 2.598851 3.227361 9.258815 9.468937 2.506556 3.090671 10.548409 10.355837 1.803460 0.000000 12.770761 2.622814 3.173450 6.699142 5.284238 7.822976 4.261375 9.215867 2.815723 10.372420 2.197589 11.731255 1.108096 2.132755 14.102554 14.582913 15.098729 15.987893 16.450801 16.876673 7.053922 6.832733 5.444738 5.175161 7.760650 7.912100 4.795901 4.459246 9.476569 9.320902 3.132100 2.592141 10.430141 10.351008 2.554226 3.104419 11.871924 11.971648 0.000000 12.785340 2.618992 3.176583 6.692141 5.289098 7.831968 4.258781 9.203757 2.817172 10.385614 2.197717 11.715055 1.107981 2.133172 14.099525 14.539658 15.122311 15.936847 16.460898 16.851657 6.811006 7.040518 5.162627 5.481686 7.982373 7.737031 4.450539 4.790846 9.281456 9.456399 2.588436 3.142487 10.316561 10.532749 3.104576 2.553013 11.964589 11.803861 1.763278 0.000000 2.788120 16.111120 14.893969 7.270637 8.736310 6.317317 9.798724 4.801225 11.229185 4.116224 12.340789 2.596566 13.735458 14.877742 2.193774 1.094010 3.457023 2.174479 3.925588 3.444155 7.144042 7.258008 8.954821 9.033781 6.705861 6.640277 9.700448 9.798599 4.638327 4.744976 11.389261 11.466770 4.627154 4.648523 12.348574 12.270831 2.370417 2.337894 13.962138 13.894528 0.000000 2.560247 17.279492 16.580758 8.713369 9.789600 7.254762 11.215039 6.275333 12.343080 4.770188 13.740836 4.032215 14.884313 16.252254 2.166798 3.439990 1.094483 3.917820 2.190114 3.455138 8.990387 8.938381 9.787872 9.705093 7.151936 7.239726 11.440391 11.381562 6.636002 6.606001 12.341460 12.273438 4.704086 4.639657 13.879922 13.936460 4.501869 4.508997 14.857342 14.911617 4.349448 0.000000 15.948571 0.995957 2.389945 9.665647 8.386721 10.962617 7.085859 12.245977 5.813865 13.532955 4.515600 14.798565 3.274801 1.970741 17.231987 17.570617 18.314295 18.951094 19.632097 19.942765 9.758472 9.743161 8.496456 8.508522 11.061604 11.040052 7.203714 7.197451 12.324017 12.301538 5.979405 5.984014 13.600134 13.630911 4.687482 4.686804 14.895938 14.905128 3.537096 3.534743 16.846660 18.152400 0.000000 4.660190 18.577081 17.305582 9.755115 11.224852 8.794833 12.270900 7.286843 13.711857 6.497139 14.800977 4.969339 16.209344 17.329317 3.434370 2.171017 3.919702 1.096129 3.437200 2.177404 9.595369 9.709839 11.427259 11.511366 9.140189 9.076198 12.139406 12.244602 7.097691 7.194624 13.866418 13.952685 6.900881 6.914574 14.787235 14.699896 4.734874 4.709248 16.445518 16.368112 2.488723 5.013880 19.298323 0.000000 4.551088 19.626645 18.802909 10.898427 12.089601 9.516895 13.455075 8.356433 14.665233 6.955235 16.013585 5.870939 17.221144 18.549739 3.435574 3.927533 2.167729 3.436541 1.095880 2.183130 11.063270 11.046946 12.118529 12.072970 9.499453 9.550575 13.595315 13.570032 8.560807 8.560061 14.686209 14.650702 6.979202 6.934892 16.114109 16.142211 6.107633 6.106003 17.240058 17.267714 5.021467 2.519889 20.475431 4.346702 0.000000 5.329202 20.217031 19.131960 11.337722 12.705134 10.153089 13.914495 8.764185 15.267897 7.631105 16.485317 6.227484 17.815787 19.036977 3.928540 3.450959 3.445962 2.180704 2.185856 1.095024 11.320090 11.373989 12.823363 12.849970 10.325330 10.313133 13.900592 13.946621 8.749794 8.800407 15.358493 15.391356 7.848426 7.834784 16.518586 16.482743 6.201777 6.187321 17.953676 17.921933 4.345919 4.363515 20.998959 2.513086 2.519870 0.000000 C17H26O3 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 0 252.18009999999987 AuxInfo=1/0/N:5,4,7,6,9,8,20,18,19,11,10,16,17,13,12,15,14,2,3,1/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3985908 0.0438726 0.0432180 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= 14878 NPrTT= 74418 LenC2= 9956 LenP2D= 31011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 221 222 222 222 223 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.447241938800 -887.492348329882 -0.045106391082 -887.766178101055 -0.273829771172 -886.536051165113 1.230126935941 -887.788197909153 -1.252146744040 -887.915531775776 -0.127333866622 -887.917130481337 -0.001598705561 -887.917978585823 -0.000848104486 -887.918103650304 -0.000125064481 -887.918111221187 -0.000007570883 -887.917989603878 0.000121617309 -887.917989366755 0.000000237123 -887.917989834124 -0.000000467370 -887.917989846872 -0.000000012747 -887.917989874750 -0.000000027879 -887.917989875940 -0.000000001190 -887.917989875985 -0.000000000045 -887.917989875986 -0.000000000002 -887.917989876 18 8.833272873659e+02 -4.686600101044e+03 1.606203744471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229977. 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= 31878 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= 1.34D-14 1.00D-09 XBig12= 3.09D+02 1.00D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.18D+02 3.00D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.29D-01 7.52D-02. 137 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.65D-04 1.09D-03. 70 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.81D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.27D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.65D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 628 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.470 -3.148 179.569 0.191 1.156 120.678 375.842 -11.335 359.717 0.653 2.712 206.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2797.700S 2017-06-13T07:54:05.000+02:00 -18.81033 -18.78451 -18.76872 -10.03922 -9.95924 -9.95071 -9.91851 -9.90489 -9.90343 -9.90226 -9.89799 -9.89780 -9.89693 -9.89690 -9.89608 -9.89438 -9.89181 -9.89048 -9.89010 -9.88983 -1.01639 -0.96051 -0.93657 -0.76887 -0.74088 -0.73247 -0.71227 -0.68693 -0.67294 -0.66308 -0.63930 -0.60557 -0.57183 -0.54861 -0.53591 -0.52398 -0.52138 -0.51631 -0.51298 -0.47660 -0.44377 -0.44171 -0.43847 -0.43135 -0.42145 -0.41202 -0.41083 -0.40115 -0.39217 -0.37985 -0.37748 -0.37169 -0.36795 -0.35817 -0.35436 -0.34343 -0.33603 -0.33277 -0.32104 -0.31889 -0.31742 -0.30897 -0.30445 -0.30193 -0.29295 -0.28829 -0.28274 -0.28045 -0.27674 -0.27582 -0.27449 -0.26957 -0.26408 -0.23432 -0.22277 -0.18845 -0.05187 -0.03407 -0.02137 0.03758 0.05438 0.07757 0.07843 0.08192 0.08578 0.09626 0.10732 0.10760 0.11008 0.12564 0.13158 0.13196 0.13566 0.13792 0.14467 0.14574 0.14626 0.15194 0.16026 0.16212 0.16645 0.16737 0.16824 0.17154 0.18202 0.18585 0.19057 0.19118 0.19631 0.19764 0.20252 0.20762 0.21954 0.22238 0.22720 0.23033 0.23306 0.23533 0.23961 0.24615 0.25306 0.26815 0.27090 0.27492 0.27601 0.27859 0.28363 0.29424 0.29976 0.30315 0.30619 0.31046 0.32484 0.32546 0.32900 0.33741 0.33966 0.34946 0.35895 0.36509 0.36777 0.37329 0.37789 0.38166 0.38206 0.38765 0.40318 0.40421 0.41034 0.41730 0.42011 0.43160 0.43549 0.44104 0.44575 0.44843 0.45790 0.47031 0.47404 0.48153 0.49503 0.49928 0.50052 0.50347 0.51209 0.53080 0.53728 0.54716 0.54882 0.57350 0.60514 0.60737 0.61676 0.62783 0.63925 0.65046 0.65704 0.67846 0.69990 0.71949 0.76065 0.80307 0.80357 0.82956 0.83520 0.84943 0.85544 0.88516 0.89591 0.90126 0.91414 0.91525 0.94157 0.94565 0.94738 0.96066 0.96895 0.97199 0.98508 0.99696 1.00757 1.01519 1.01825 1.01999 1.04866 1.05958 1.07770 1.10139 1.11065 1.12024 1.12430 1.13240 1.15867 1.16055 1.16685 1.17251 1.17523 1.18126 1.18351 1.19851 1.25684 1.29216 1.31079 1.31550 1.33774 1.40676 1.46996 1.50034 1.55393 1.56650 1.67700 1.80470 22.28331 22.38968 22.48954 22.52921 22.53398 22.55762 22.56185 22.59095 22.62099 22.63470 22.64912 22.66753 22.67535 22.68066 22.68614 22.68980 22.77404 41.45139 41.52067 41.57074 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270717 -0.417844 -0.231039 -0.385168 -0.383432 -0.380543 -0.384978 -0.376650 -0.368861 -0.406907 -0.375800 -0.317032 -0.488186 0.170965 0.369093 -0.351844 -0.381553 -0.223236 -0.197642 -0.258455 0.194128 0.195204 0.194197 0.194154 0.196452 0.196529 0.196269 0.196913 0.190738 0.193948 0.191666 0.191617 0.214655 0.216319 0.218145 0.217572 0.205938 0.205374 0.252300 0.252355 0.247432 0.249013 0.375271 0.221550 0.225708 0.226384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.270717 -0.042572 -0.231039 0.004164 0.004919 0.012438 0.008204 0.008036 0.014421 0.024067 0.059917 0.094280 0.016469 0.170965 0.369093 -0.104412 -0.132540 -0.001687 0.028066 -0.032071 0.00000 3.76707673e-01 -1.23332230e-01 1.27082844e-01 2.83469703e+02 -3.14813025e+00 1.79569214e+02 1.91496694e-01 1.15604883e+00 1.20678480e+02 -41.1691 -5.0603 -0.0014 0.0011 0.0016 2.4074 9.4766 14.1990 17.1024 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 -33.0902 10.4711 15.3602 17.1843 29.9571 49.8611 56.2536 68.4132 86.3284 98.2794 107.3521 120.4094 126.3369 137.3965 149.2095 158.3377 166.6236 232.9261 242.8502 257.0504 327.5491 377.5233 412.6207 413.3926 471.6097 479.0998 500.4870 503.8617 511.7005 582.7671 589.3861 610.5950 638.5871 692.7266 719.2566 723.5974 735.5458 757.4605 761.2552 788.0928 797.4589 823.3198 846.9596 856.5746 888.7824 903.4302 959.9181 962.7239 965.4568 981.2975 983.1141 988.7583 995.2924 1019.2469 1021.8981 1023.6528 1042.6051 1055.9505 1075.7585 1082.1080 1082.6778 1083.3492 1090.5848 1113.4888 1116.6244 1149.8336 1166.5091 1177.4531 1194.0861 1204.0858 1218.7321 1223.3613 1231.8438 1251.0388 1252.9211 1275.5929 1276.9672 1279.2523 1287.3523 1290.3566 1297.7641 1299.8622 1304.3442 1313.0562 1330.1801 1349.6564 1355.4417 1359.2654 1370.7603 1377.0917 1392.2124 1435.9417 1443.2380 1459.3466 1460.0523 1463.4500 1466.9023 1469.1683 1473.0915 1477.5337 1482.7948 1486.9822 1492.9281 1590.5120 1612.4666 1669.3097 2942.6632 2948.4502 2949.7922 2951.9344 2954.2309 2959.6142 2965.3417 2982.7688 2984.7584 2988.2048 2993.5889 2994.2018 2995.0985 2999.4837 3007.6048 3023.2142 3030.0548 3039.2812 3060.0161 3062.3471 3126.3981 3135.2640 3154.7340 3163.4241 3172.0767 3510.9457 1.7733 5.4390 6.6016 5.6323 4.6897 4.8984 4.0258 1.7688 3.1734 4.8433 1.9324 2.3837 5.9043 2.0145 2.0609 2.1745 4.5225 5.0334 4.3000 5.0664 3.9834 4.2373 2.9393 3.9239 3.7273 3.7136 1.7881 2.8521 3.3166 6.0501 4.7189 6.4233 1.3116 2.0231 1.0700 1.0834 1.1184 1.5374 1.2387 6.1065 1.2306 1.2509 1.2705 4.8192 1.4506 1.2858 1.3833 2.7669 1.7118 1.2995 5.8045 4.8923 5.2218 1.1958 2.0619 3.0882 3.5197 2.9387 2.4245 2.1460 2.2608 1.6042 2.4703 3.9482 1.4735 1.3979 1.0846 1.1743 1.5848 1.2783 3.3208 1.4049 1.3500 1.3884 1.3147 1.2495 1.3103 1.0330 1.0676 1.1102 1.1099 1.1132 1.3999 1.3421 1.4459 1.5108 1.7085 1.6043 1.8500 2.0492 2.9890 1.0847 2.3776 1.0730 1.0717 1.0705 1.0767 1.1446 1.3079 1.2818 1.1768 1.1512 1.1528 6.3998 6.2419 8.2180 1.0550 1.0586 1.0585 1.0591 1.0591 1.0593 1.0586 1.0963 1.0614 1.0979 1.0595 1.0607 1.0995 1.1050 1.1035 1.1033 1.1010 1.1047 1.1032 1.1048 1.0847 1.0890 1.0926 1.0950 1.1004 1.0639 0.0011 0.0004 0.0009 0.0010 0.0025 0.0072 0.0075 0.0049 0.0139 0.0276 0.0131 0.0204 0.0555 0.0224 0.0270 0.0321 0.0740 0.1609 0.1494 0.1972 0.2518 0.3558 0.2948 0.3951 0.4884 0.5022 0.2639 0.4266 0.5117 1.2106 0.9658 1.4110 0.3151 0.5720 0.3261 0.3342 0.3565 0.5197 0.4230 2.2346 0.4611 0.4996 0.5370 2.0833 0.6751 0.6183 0.7510 1.5109 0.9401 0.7373 3.3054 2.8180 3.0477 0.7319 1.2686 1.9066 2.2542 1.9306 1.6531 1.4806 1.5614 1.1093 1.7311 2.8842 1.0824 1.0889 0.8696 0.9592 1.3313 1.0919 2.9061 1.2388 1.2070 1.2803 1.2159 1.1979 1.2589 0.9960 1.0424 1.0891 1.1013 1.1082 1.4032 1.3633 1.5073 1.6214 1.8494 1.7464 2.0480 2.2897 3.4134 1.3177 2.9179 1.3463 1.3460 1.3509 1.3651 1.4556 1.6722 1.6487 1.5245 1.4997 1.5138 9.5387 9.5619 13.4924 5.3825 5.4222 5.4267 5.4377 5.4458 5.4668 5.4845 5.7465 5.5710 5.7763 5.5940 5.6029 5.8112 5.8576 5.8812 5.9415 5.9560 6.0123 6.0862 6.1046 6.2467 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