Gaussian 09 GINC-KIMIK2025 CBGUSER 000245413 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:18,11,12,13,14,17,9,10,7,15,5,6,8,16,4,1,3,2/E:(2,3,4,5)(11,12)/CRV:13.3,14.3,16.1,17.1/rA:45O1OO1NCCCC3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s4s7;s7;s9;s5;s5;s6;s6;s10;s2s3s15;s2;s17;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18628.inp" -scrdir="/scratch/" chk=000245413.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000245413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 8 16 17 16 5 6 8 11 12 19 13 14 20 8 9 21 22 10 23 24 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 39 40 18 41 42 43 44 45 1.2245 1.3775 1.4621 1.2083 1.4952 1.5058 1.4013 1.5337 1.5338 1.13 1.5326 1.5323 1.1234 1.5213 1.5328 1.1111 1.1108 1.5314 1.1124 1.1078 1.5322 1.1086 1.1103 1.0962 1.0965 1.0953 1.0966 1.097 1.0954 1.1031 1.0937 1.0936 1.1032 1.0937 1.0935 1.503 1.1124 1.1124 1.5146 1.1044 1.1053 1.1006 1.0975 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 4 4 4 11 11 12 4 4 4 13 13 14 8 8 8 9 9 21 1 1 4 7 7 7 10 10 23 9 9 9 15 15 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 10 10 10 16 16 39 2 2 3 2 2 2 18 18 41 17 17 17 43 43 44 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 6 8 8 11 12 19 12 19 19 13 14 20 14 20 20 9 21 22 21 22 22 4 7 7 10 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 3 15 15 18 41 42 41 42 42 43 44 45 44 45 45 118.321 117.1745 123.1853 119.6234 110.4804 110.7918 107.9321 111.601 108.2692 107.6185 110.3412 110.2927 107.2011 111.5183 108.632 108.7282 110.1011 112.4963 107.8017 110.2158 110.2616 105.8495 120.4497 120.9201 118.6183 111.2439 109.1368 109.7265 110.6822 110.5276 105.3506 111.0445 110.2848 110.5517 109.7135 109.5806 105.5187 112.252 111.3816 111.0786 106.8518 107.2573 107.7718 112.3972 111.3081 110.9321 106.9766 107.2369 107.7472 110.8358 111.8817 111.212 107.2193 107.2278 108.2565 110.7724 111.8466 111.2593 107.162 107.3063 108.2893 110.9554 110.9477 110.8521 110.2909 108.6331 104.98 121.9917 108.2588 129.7373 109.8786 108.5333 100.8479 112.6186 113.2763 110.9664 111.0894 111.5443 111.5094 107.1647 107.4931 107.8262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 6 6 6 8 8 8 5 5 5 8 8 8 5 5 6 6 4 4 4 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 4 4 4 14 14 14 20 20 20 4 4 4 13 13 13 20 20 20 9 9 21 21 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 39 39 40 40 2 2 2 41 41 41 42 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 3 15 18 41 42 11 12 19 11 12 19 13 14 20 13 14 20 1 7 1 7 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 4 1 4 1 4 10 23 24 10 23 24 10 23 24 15 25 26 15 25 26 15 25 26 16 39 40 16 39 40 16 39 40 2 3 2 3 2 3 43 44 45 43 44 45 43 44 45 1.0607 179.9082 77.4259 -46.116 -162.7634 67.1862 -57.0199 -174.6116 -111.3157 124.4782 6.8865 -117.955 118.3918 0.174 60.6027 -63.0505 178.7317 -178.9375 2.308 2.5956 -176.1588 -64.7784 54.9949 175.1406 58.962 178.7353 -61.119 177.2257 -63.001 57.1448 66.6728 -53.3087 -173.2755 -56.8915 -176.873 63.1603 -175.544 64.4745 -55.4922 -63.9878 55.6283 176.8269 58.9526 178.5687 -60.2327 178.7648 -61.6191 59.5795 63.419 -56.0584 -177.308 -59.5491 -179.0265 59.724 -179.3044 61.2182 -60.0314 36.0661 -145.1856 159.4221 -21.8296 -84.2538 94.4946 -174.4116 -52.0 62.9675 60.9111 -176.6773 -61.7098 -55.5873 66.8243 -178.2082 179.5708 57.732 -58.5765 58.0562 -63.7825 179.909 -58.2712 179.89 63.5816 174.4383 -62.5892 53.6417 -63.3902 59.5822 175.8132 52.0208 174.9932 -68.7758 155.4224 -25.8488 32.0717 -149.1995 -82.4788 96.2501 -68.654 50.8394 171.4602 52.4641 171.9575 -67.4217 179.4206 -61.086 59.5348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65439 LenC2= 10748 LenP2D= 33285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.18D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00110 0.00172 0.00225 0.00229 0.00278 0.00318 0.00331 0.00342 0.00361 0.00419 0.00481 0.00917 0.01560 0.02077 0.02303 0.03447 0.03510 0.03673 0.03865 0.04009 0.04219 0.04382 0.04475 0.04561 0.04745 0.04900 0.04933 0.05055 0.05268 0.05383 0.05415 0.05432 0.05534 0.05563 0.05589 0.05608 0.05612 0.05665 0.05692 0.05787 0.05825 0.05873 0.06153 0.08122 0.08244 0.08772 0.09152 0.10796 0.11612 0.11948 0.12229 0.12698 0.13198 0.14442 0.15240 0.15333 0.15475 0.15622 0.15896 0.15945 0.15967 0.15986 0.16004 0.16014 0.16038 0.16097 0.16155 0.16332 0.17460 0.18360 0.18757 0.19722 0.20920 0.21162 0.21512 0.22196 0.22711 0.23329 0.24743 0.25235 0.26272 0.27739 0.28051 0.28340 0.28729 0.29053 0.29244 0.29533 0.29720 0.30286 0.30878 0.30964 0.31274 0.31517 0.31940 0.32233 0.32256 0.32288 0.32498 0.32536 0.32608 0.32659 0.32878 0.32987 0.33210 0.33360 0.33494 0.33707 0.33736 0.33964 0.34043 0.34073 0.34143 0.34185 0.34239 0.34279 0.34361 0.34378 0.34439 0.34491 0.35662 0.36501 0.39358 0.46001 0.50693 0.53666 0.64765 0.83695 RFO step: Lambda=-2.48344216D-08. 1 2 3 0.00347217 0.00000636 0.00000000 0.00000376 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.41086 2.64698 2.82718 2.36846 2.82462 2.84222 2.63204 2.92750 2.92743 2.08111 2.92389 2.92402 2.09102 2.91731 2.91387 2.09728 2.09631 2.91624 2.09098 2.08977 2.91364 2.09181 2.09430 2.08875 2.08713 2.08884 2.08822 2.08685 2.08882 2.08087 2.08834 2.09005 2.08099 2.08830 2.09007 2.87210 2.09674 2.08897 2.89407 2.08691 2.08211 2.08430 2.08575 2.09007 2.03414 2.04520 2.15197 2.08591 1.94904 1.95193 1.86456 1.95239 1.87208 1.86785 1.95551 1.95496 1.83352 1.95866 1.87552 1.87765 1.95253 1.91679 1.92093 1.90841 1.90736 1.85524 2.12166 2.09583 2.06569 1.95216 1.90321 1.90501 1.92436 1.93111 1.84470 1.95233 1.92761 1.92081 1.90176 1.90650 1.85197 1.95027 1.93363 1.92124 1.88666 1.87849 1.89162 1.95309 1.93443 1.91763 1.88819 1.87713 1.89137 1.92584 1.93607 1.91434 1.89850 1.89925 1.88905 1.92395 1.93695 1.91519 1.89882 1.89944 1.88873 1.97345 1.91934 1.94881 1.87404 1.89730 1.84503 2.14834 1.92719 2.20762 1.93275 1.89446 1.80836 1.94213 1.95604 1.92495 1.93304 1.93520 1.91633 1.90183 1.88739 1.88886 0.04223 -3.09137 1.49292 -0.64388 -2.68995 1.12382 -1.07920 -3.11751 -2.00234 2.07782 0.03950 -2.03330 2.03085 -0.00235 1.09348 -1.12556 3.12443 -3.13569 0.00915 0.02167 -3.11668 -1.12113 0.98383 3.07581 1.08164 -3.09658 -1.00460 3.12476 -1.05346 1.03852 1.13372 -0.97566 -3.06550 -1.06748 3.10633 1.01649 -3.11315 1.06066 -1.02918 -1.14540 0.95979 3.04568 1.07165 -3.10635 -1.02046 3.13236 -1.04563 1.04026 1.13502 -0.96989 -3.05646 -1.08232 3.09596 1.00938 3.14141 1.03650 -1.05007 -0.04760 3.09079 2.07489 -1.06991 -2.17162 0.96677 3.13323 -1.01692 0.99040 1.00593 3.13896 -1.13691 -1.01814 1.11489 3.12221 3.13615 1.01473 -1.02432 1.01527 -1.10615 3.13798 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2.41083 2.64699 2.82715 2.36842 2.82463 2.84216 2.63208 2.92748 2.92739 2.08112 2.92392 2.92407 2.09104 2.91736 2.91388 2.09720 2.09636 2.91623 2.09095 2.08980 2.91353 2.09182 2.09428 2.08872 2.08711 2.08883 2.08823 2.08686 2.08882 2.08087 2.08833 2.09004 2.08097 2.08830 2.09006 2.87209 2.09670 2.08906 2.89404 2.08690 2.08213 2.08431 2.08575 2.09007 2.03426 2.04523 2.15194 2.08593 1.94916 1.95181 1.86455 1.95243 1.87181 1.86808 1.95548 1.95507 1.83352 1.95859 1.87555 1.87760 1.95255 1.91713 1.92056 1.90850 1.90733 1.85519 2.12164 2.09584 2.06570 1.95225 1.90314 1.90499 1.92449 1.93098 1.84470 1.95229 1.92746 1.92102 1.90193 1.90648 1.85180 1.95038 1.93364 1.92108 1.88677 1.87845 1.89159 1.95294 1.93440 1.91781 1.88812 1.87717 1.89141 1.92582 1.93615 1.91428 1.89853 1.89923 1.88904 1.92405 1.93694 1.91512 1.89882 1.89946 1.88868 1.97346 1.91965 1.94865 1.87421 1.89722 1.84475 2.14837 1.92715 2.20763 1.93261 1.89453 1.80840 1.94223 1.95598 1.92494 1.93299 1.93520 1.91634 1.90183 1.88745 1.88882 0.04243 -3.09114 1.49499 -0.64189 -2.68800 1.12187 -1.08121 -3.11973 -2.00504 2.07507 0.03655 -2.03281 2.03136 -0.00184 1.09468 -1.12434 3.12564 -3.13628 0.00862 0.02033 -3.11796 -1.12203 0.98315 3.07499 1.08072 -3.09729 -1.00545 3.12397 -1.05404 1.03781 1.13303 -0.97613 -3.06612 -1.06826 3.10576 1.01577 -3.11376 1.06026 -1.02973 -1.14493 0.96033 3.04622 1.07220 -3.10573 -1.01984 3.13284 -1.04509 1.04080 1.13614 -0.96883 -3.05531 -1.08121 3.09701 1.01053 -3.14063 1.03759 -1.04889 -0.04402 3.09431 2.07882 -1.06602 -2.16776 0.97058 3.13514 -1.01484 0.99243 1.00734 3.14054 -1.13537 -1.01671 1.11649 3.12376 3.13610 1.01459 -1.02428 1.01516 -1.10635 3.13797 -1.01922 -3.14073 1.10358 -3.06027 -0.96530 1.07686 -0.92411 1.17086 -3.07017 1.09176 -3.09646 -1.05430 -2.85291 0.29704 1.30949 -1.82374 -0.67859 2.47137 -1.14125 0.97234 3.05868 0.96756 3.08116 -1.11569 3.13215 -1.03744 1.04890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.014209 0.003472 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.839676e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 8 16 17 16 5 6 8 11 12 19 13 14 20 8 9 21 22 10 23 24 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 39 40 18 41 42 43 44 45 1.2758 1.4007 1.4961 1.2533 1.4947 1.504 1.3928 1.5492 1.5491 1.1013 1.5473 1.5473 1.1065 1.5438 1.542 1.1098 1.1093 1.5432 1.1065 1.1059 1.5418 1.1069 1.1083 1.1053 1.1045 1.1054 1.105 1.1043 1.1054 1.1011 1.1051 1.106 1.1012 1.1051 1.106 1.5199 1.1095 1.1054 1.5315 1.1043 1.1018 1.103 1.1037 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 6 4 4 4 11 11 12 4 4 4 13 13 14 8 8 8 9 9 21 1 1 4 7 7 7 10 10 23 9 9 9 15 15 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 10 10 10 16 16 39 2 2 3 2 2 2 18 18 41 17 17 17 43 43 44 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 6 8 8 11 12 19 12 19 19 13 14 20 14 20 20 9 21 22 21 22 22 4 7 7 10 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 3 15 15 18 41 42 41 42 42 43 44 45 44 45 45 116.5476 117.1816 123.299 119.5136 111.6719 111.8373 106.8313 111.8637 107.2624 107.0199 112.0422 112.0109 105.053 112.2229 107.4595 107.5812 111.8718 109.8239 110.0611 109.344 109.2835 106.2972 121.5624 120.0822 118.3551 111.8505 109.0459 109.1491 110.2576 110.6444 105.6934 111.86 110.4442 110.0543 108.9629 109.2343 106.1102 111.7421 110.7889 110.0787 108.0978 107.6293 108.3819 111.904 110.8344 109.8719 108.1852 107.5519 108.3676 110.3427 110.9287 109.6837 108.776 108.8189 108.2348 110.2344 110.979 109.7321 108.7943 108.83 108.216 113.0703 109.97 111.6583 107.3744 108.7071 105.7122 123.0909 110.4201 126.4872 110.7382 108.5445 103.6112 111.2759 112.0729 110.2918 110.7548 110.8787 109.7974 108.9668 108.1396 108.2239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 6 6 6 8 8 8 5 5 5 8 8 8 5 5 6 6 4 4 4 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 4 4 4 14 14 14 20 20 20 4 4 4 13 13 13 20 20 20 9 9 21 21 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 39 39 40 40 2 2 2 41 41 41 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 17 17 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 3 15 18 41 42 11 12 19 11 12 19 13 14 20 13 14 20 1 7 1 7 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 4 1 4 1 4 10 23 24 10 23 24 10 23 24 15 25 26 15 25 26 15 25 26 16 39 40 16 39 40 16 39 40 2 3 2 3 2 3 43 44 45 43 44 45 43 44 2.4195 -177.1222 85.5382 -36.8914 -154.123 64.3903 -61.8336 -178.6203 -114.7259 119.0501 2.2634 -116.4994 116.359 -0.1347 62.6518 -64.4898 179.0165 -179.6619 0.5242 1.2415 -178.5725 -64.2361 56.3693 176.2309 61.9735 -177.4212 -57.5595 179.0356 -60.359 59.5026 64.9571 -55.9012 -175.6405 -61.1621 177.9795 58.2403 -178.3702 60.7715 -58.9678 -65.6267 54.9917 174.5043 61.401 -177.9806 -58.468 179.4712 -59.9104 59.6022 65.0321 -55.5704 -175.1223 -62.0123 177.3852 57.8332 -180.0104 59.3871 -60.1648 -2.7273 177.0895 118.8822 -61.3011 -124.4249 55.3919 179.5209 -58.2655 56.7455 57.6355 179.8491 -65.1399 -58.3353 63.8783 178.8893 179.6884 58.1399 -58.6894 58.1709 -63.3777 179.7931 -58.3907 -179.9393 63.2315 -175.2816 -55.2745 61.7465 -52.8832 67.1239 -175.8552 62.6251 -177.3677 -60.3468 -163.0791 17.3984 75.4389 -104.0836 -38.4854 141.9921 -65.386 55.7153 175.2558 55.4369 176.5382 -63.9212 179.4585 -59.4402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 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3.114696 5.088186 5.834919 5.482800 6.184744 1.788857 0.000000 5.621601 10.351539 8.729892 3.469711 2.190324 4.146164 4.608209 4.478269 6.079572 6.686390 1.105369 2.796648 4.799669 5.449588 8.181370 9.002887 11.388438 11.846888 2.482478 3.642046 4.627211 4.010042 6.347799 6.755293 6.297138 6.709793 1.784271 1.792109 0.000000 4.994545 10.983036 9.826720 2.847640 2.213171 2.859950 4.855435 4.118983 6.321648 7.285220 2.852914 1.105038 4.234744 3.345585 8.718108 9.795990 12.197034 12.950418 3.087693 2.163421 4.578982 4.989031 6.788985 6.494205 7.381360 7.110437 2.699972 3.873628 3.175532 0.000000 4.516774 9.646176 8.563423 2.761188 2.199139 3.415000 3.914635 3.560192 5.283069 6.086213 3.527416 1.104315 4.911144 3.590954 7.495727 8.508631 10.829741 11.714565 2.497909 3.273124 3.310289 4.269945 5.983946 5.347037 6.324339 5.723020 3.873859 4.372267 3.804262 1.789501 0.000000 5.636349 10.412806 8.981979 3.469389 2.187629 4.132225 4.660407 4.500249 6.165622 6.781312 2.798785 1.105355 5.432560 4.790903 8.295962 9.152241 11.484699 12.249184 2.472008 3.618211 4.150025 4.583572 6.783816 6.504407 6.732416 6.450170 3.190073 3.801984 2.573691 1.783151 1.791819 0.000000 2.393166 9.601672 9.148439 2.836205 4.163252 2.188857 4.290443 2.881770 4.893133 6.372570 4.432477 5.136136 1.101149 2.833454 7.256193 8.675302 11.017199 11.426406 4.781299 3.078399 5.062331 4.573724 4.505811 4.983723 6.581729 6.918223 4.247976 4.199466 5.537700 5.023624 5.388850 6.117283 0.000000 3.546112 10.292708 9.448743 2.764087 3.544223 2.199272 4.576583 3.385155 5.530135 6.830295 3.200010 4.617533 1.105101 3.529751 7.923544 9.202593 11.616347 11.942676 4.292874 2.501632 5.294414 4.469630 5.201241 5.911457 6.774189 7.335452 2.829191 2.904366 4.256684 4.441403 5.221130 5.408609 1.793636 0.000000 3.931554 11.294889 10.694114 3.477018 4.481772 2.184045 5.592014 4.131228 6.463958 7.908751 4.453193 5.116703 1.106004 2.801970 8.920060 10.308658 12.695125 13.124248 5.385883 2.481277 6.186495 5.776580 6.192177 6.561440 8.054391 8.342422 3.839049 4.477880 5.491494 4.637153 5.548368 6.047501 1.794852 1.791482 0.000000 2.402325 9.621841 9.350906 2.829332 4.154948 2.187585 4.313420 2.891279 4.961621 6.431455 5.145269 4.424130 2.836760 1.101213 7.343349 8.788195 11.071247 11.808630 4.757633 3.078743 4.580471 5.068792 5.081476 4.583076 6.970973 6.614228 5.038096 5.403216 6.122353 4.269853 4.168182 5.528548 2.656910 3.852099 3.179297 0.000000 3.570735 10.346496 9.793786 2.768648 3.544921 2.199952 4.634595 3.417522 5.651511 6.944011 4.645619 3.195424 3.529948 1.105079 8.077103 9.400721 11.724061 12.562610 4.269915 2.500895 4.539413 5.297386 6.030666 5.372482 7.410598 6.883119 4.486647 5.252320 5.428631 2.869273 2.857189 4.252844 3.852736 4.374918 3.804860 1.793874 0.000000 3.934730 11.314138 10.868149 3.477565 4.484481 2.184737 5.614459 4.140694 6.517149 7.959285 5.153059 4.437067 2.797736 1.106018 8.991567 10.404823 12.744056 13.451419 5.375765 2.487715 5.818102 6.170859 6.611175 6.272921 8.371471 8.105601 4.683901 5.599365 6.075136 3.847262 4.424023 5.483489 3.165566 3.804639 2.575430 1.795040 1.791262 0.000000 5.122132 2.760549 3.065556 6.516655 7.103520 7.645666 4.209907 5.212844 2.768405 2.185604 7.837001 8.246902 7.693379 8.067584 1.109545 2.132643 4.124380 4.494885 6.404361 8.532202 4.744836 4.408832 2.547649 3.091137 2.556410 3.096409 8.659340 7.261185 8.393161 9.058808 7.999643 8.768296 6.984326 7.691327 8.711421 7.400866 8.328629 9.040007 0.000000 5.197125 2.500403 3.261449 6.607447 7.191244 7.749846 4.273476 5.292712 2.843661 2.203932 8.213743 8.065766 8.083516 7.887356 1.105434 2.147009 3.969738 4.886421 6.468891 8.642372 4.454957 4.799086 3.181241 2.640492 3.103354 2.538803 9.038605 7.855754 8.747717 8.905422 7.592743 8.598164 7.403389 8.274726 9.076621 7.173548 7.956422 8.897335 1.765608 0.000000 9.170370 2.123381 2.443248 10.038109 10.130872 11.403988 7.517306 8.917682 6.437171 4.995940 10.920454 10.958454 11.792059 11.779191 4.051938 2.585583 1.104345 2.189154 9.141435 12.119060 7.460848 7.561539 6.774747 6.674568 5.052846 4.914514 11.937484 10.496093 11.099022 11.978732 10.569179 11.124403 11.251280 11.731370 12.864316 11.228464 11.719650 12.849757 4.582306 4.320934 0.000000 9.511272 2.056224 3.756448 10.735392 11.050912 11.990755 8.247473 9.493301 6.953727 5.725393 11.931628 11.887924 12.297205 12.205535 4.433220 3.286718 1.101805 2.197178 10.143346 12.814061 8.273662 8.463398 7.180626 6.965605 6.025030 5.763192 12.885322 11.491370 12.243499 12.849058 11.418641 12.188996 11.625999 12.345621 13.322533 11.517626 12.200355 13.233678 4.780419 4.350713 1.810389 0.000000 9.227169 2.798579 2.890028 10.193869 10.368901 11.491073 7.749741 9.056521 6.612942 5.325839 10.876043 11.473454 11.565150 12.082968 4.304808 3.048551 2.181543 1.102965 9.445847 12.231046 8.025396 7.570986 6.557706 7.083263 5.058952 5.723884 11.852886 10.224807 11.113201 12.436364 11.287366 11.688720 10.968836 11.343184 12.625993 11.523513 12.237770 13.100065 4.241868 4.926593 2.512983 3.109834 0.000000 9.517518 2.724073 4.033494 10.834817 11.225985 12.025466 8.415721 9.577005 7.071335 5.974603 11.843782 12.325531 12.026522 12.454317 4.623564 3.628612 2.183688 1.103734 10.377125 12.872579 8.748406 8.425336 6.923848 7.316853 5.986193 6.435766 12.758322 11.193708 12.211692 13.236309 12.051140 12.669594 11.298714 11.922179 13.038972 11.760895 12.658256 13.431171 4.401724 4.918317 3.106339 2.550620 1.796136 0.000000 10.656999 3.446142 4.158895 11.720089 11.912693 13.018589 9.229903 10.542531 8.026555 6.712214 12.516393 12.928342 13.150393 13.495156 5.549147 4.208289 2.171654 1.106016 10.968362 13.784988 9.406645 9.154530 8.047806 8.340741 6.602578 6.955683 13.503581 11.915958 12.741048 13.911135 12.648232 13.135307 12.515951 12.995741 14.203900 12.881736 13.594526 14.521044 5.595409 5.910268 2.553766 2.539513 1.788683 1.790259 0.000000 0.9657841 0.1075737 0.1025072 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= 223 224 224 224 224 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65439 LenC2= 10571 LenP2D= 32766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.57D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -828.497763115847 -828.490760506153 0.007002609695 -828.843166249046 -0.352405742893 -828.686370498178 0.156795750868 -828.989755520119 -0.303385021941 -829.033899181498 -0.044143661379 -829.034567379760 -0.000668198262 -829.034783224095 -0.000215844335 -829.034828307049 -0.000045082954 -829.034831819525 -0.000003512476 -829.034786551934 0.000045267591 -829.034786782230 -0.000000230297 -829.034786846587 -0.000000064357 -829.034786938394 -0.000000091807 -829.034786966388 -0.000000027994 -829.034786967255 -0.000000000867 -829.034786967281 -0.000000000026 -829.034786967278 0.000000000003 -829.034786967 18 8.255951071567e+02 -4.636690641243e+03 1.630365457490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93600014e-01 7.96040011e-01 5.96317914e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 7 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 1 0.006882592 -0.070133147 -0.006321571 -0.001487299 -0.020668644 -0.005791663 0.001773577 0.067264552 0.017295723 0.004093831 0.010801406 -0.000036087 0.008465229 0.000337354 -0.000076455 0.001661307 0.004165411 0.000775752 0.002260757 0.006853232 0.000005006 -0.017088839 0.061159808 0.006553875 0.001990212 -0.005653137 0.003415340 -0.002223137 0.003675688 -0.002654404 0.000651869 0.001884779 0.005217934 0.000322612 0.001902941 -0.005138052 0.003472506 -0.007762320 0.004016450 0.003896601 -0.006951233 -0.005101036 -0.008548802 -0.003819970 0.000993873 -0.004141516 -0.055088673 -0.017180195 0.006154526 -0.003482391 -0.007717178 0.001415602 0.004427705 0.009640187 -0.019230141 -0.005533544 0.000242311 0.009308082 -0.006580234 0.000736410 0.005466926 -0.006957080 0.000137482 0.000938340 -0.000808552 -0.000792728 -0.000714293 0.004111639 0.000286724 0.000148958 0.001698921 -0.000678273 -0.000350949 -0.001278103 -0.000055517 0.000413450 -0.001882850 -0.000493089 -0.005976949 -0.002051400 -0.001977372 0.003966999 -0.002150565 0.003584423 0.000194763 0.007022751 -0.000019995 -0.005394946 -0.000882220 0.001080168 0.003587945 -0.001545648 -0.003744983 0.000502814 0.006485203 0.001493144 -0.000008241 0.001349078 -0.001733296 -0.001030018 0.005216320 0.005915536 -0.008209464 -0.001804092 -0.001613748 -0.000455925 0.001198911 0.002091925 -0.000205249 0.006133026 -0.005010122 -0.008458237 -0.002048805 -0.000223388 0.002074490 0.005627153 -0.000482948 0.000053682 0.002212086 0.001994293 0.003192465 0.000807987 0.000828632 0.005262494 0.005007498 0.002077345 -0.000849144 0.002147762 -0.000784749 -0.000067044 -0.005445295 -0.000239923 0.006287564 0.001036693 -0.000515763 0.070133147 0.012161539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.052488844018 -829.052523837451 -0.000034993433 -829.052523613434 0.000000224017 -829.052524007444 -0.000000394010 -829.052524090433 -0.000000082989 -829.052524106305 -0.000000015872 -829.052524107118 -0.000000000813 -829.052524107090 0.000000000028 -829.052524107106 -0.000000000016 -829.052524107 9 8.248297470637e+02 -4.596123521825e+03 1.610590625885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.797823 -18.754796 -18.714836 -14.019514 -10.022428 -9.984993 -9.952205 -9.948543 -9.936035 -9.907561 -9.902242 -9.895661 -9.895419 -9.891919 -9.891698 -9.886382 -9.873383 -9.873335 -0.998718 -0.928818 -0.922387 -0.842873 -0.731948 -0.718935 -0.704642 -0.691603 -0.671502 -0.629855 -0.613976 -0.607934 -0.577467 -0.552736 -0.549135 -0.518171 -0.488604 -0.459609 -0.452461 -0.442689 -0.433181 -0.417056 -0.412789 -0.406709 -0.395979 -0.391729 -0.385492 -0.380836 -0.378659 -0.361749 -0.359753 -0.355194 -0.351106 -0.344492 -0.341101 -0.333215 -0.330105 -0.326480 -0.319478 -0.315066 -0.309771 -0.303061 -0.298785 -0.297462 -0.287381 -0.286945 -0.285951 -0.283670 -0.278303 -0.250144 -0.222220 -0.194137 -0.184578 -0.039376 -0.012146 0.057601 0.064798 0.082712 0.084418 0.091002 0.095716 0.101079 0.105351 0.110882 0.114646 0.117365 0.121297 0.124820 0.126682 0.137237 0.144738 0.146573 0.149775 0.154440 0.154959 0.158197 0.161063 0.168641 0.170091 0.175782 0.180214 0.180666 0.190182 0.194385 0.200069 0.203180 0.205433 0.208997 0.209783 0.213041 0.217606 0.219942 0.221376 0.228690 0.240114 0.245006 0.249270 0.257481 0.261992 0.271354 0.277384 0.278715 0.280799 0.294635 0.297443 0.299014 0.304758 0.313757 0.319333 0.323338 0.326034 0.335556 0.337554 0.348313 0.349237 0.353852 0.367285 0.375888 0.387250 0.402685 0.413669 0.423200 0.424947 0.430349 0.433352 0.446650 0.455201 0.461407 0.469857 0.478768 0.503366 0.503864 0.511998 0.517729 0.532745 0.536295 0.565888 0.590962 0.598087 0.614771 0.617642 0.676312 0.696103 0.720648 0.730890 0.752303 0.796667 0.810095 0.815184 0.834218 0.842585 0.860012 0.878306 0.890227 0.896119 0.906418 0.916669 0.926101 0.931817 0.947852 0.978365 0.987957 0.990738 0.992165 1.004758 1.012221 1.035418 1.042976 1.075503 1.077499 1.087678 1.088864 1.097727 1.100434 1.103116 1.115247 1.124199 1.138920 1.142427 1.149260 1.162845 1.181964 1.189503 1.200400 1.223134 1.230890 1.256321 1.265971 1.276078 1.304808 1.342035 1.401535 1.442064 1.476744 1.550312 1.666755 1.728770 1.741381 22.396524 22.466811 22.489448 22.499917 22.538140 22.561842 22.614970 22.619491 22.624683 22.636541 22.661852 22.662377 22.681492 22.693917 31.547111 41.513039 41.547627 41.596017 29.115871 29.117136 29.117365 22.046330 15.957312 15.958128 15.959732 15.960312 15.960750 15.955781 15.956011 15.956538 15.956662 15.958021 15.956938 15.957589 15.955956 15.956591 2.485099 2.401470 2.813984 2.011929 1.393517 1.428599 1.522572 1.513972 1.492324 1.341331 1.547683 1.358737 1.543417 1.565611 1.411157 1.324929 1.671582 1.322039 1.232456 1.323323 0.998442 1.352605 1.224605 1.358212 1.218306 1.339912 1.622732 1.056388 1.130667 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42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 N 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H H H H H H -0.300741 -0.266070 -0.246804 -0.170981 -0.104616 0.011428 -0.556375 0.263351 -0.370372 -0.363498 -0.669827 -0.671820 -0.707939 -0.706760 -0.514038 0.240855 -0.262752 -0.664944 0.244273 0.185431 0.225839 0.225584 0.212830 0.220798 0.216245 0.200614 0.214490 0.226925 0.215939 0.213312 0.227529 0.216549 0.271424 0.212767 0.204483 0.271335 0.212633 0.204087 0.242967 0.249404 0.232322 0.222353 0.248482 0.227225 0.216062 0.00000 -3.32314425e-01 9.14434433e-01 9.99356009e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8447 2.3243 0.2540 2.4860 -87.6565 -119.1915 -111.1485 -13.4669 -3.5149 -3.2878 18.3424 -13.1927 -5.1497 -13.4669 -3.5149 -3.2878 125.7301 18.6669 15.1551 -7.8515 -2.7189 -0.8391 13.2998 2.7819 7.9914 -9.2437 -10286.1371 -1143.6988 -587.5967 35.4495 -79.8702 16.2159 -59.4738 1.1296 -54.1416 -2286.9513 -2135.0382 -290.6182 -65.1168 -9.2837 22.8178 0 -829.0525241 6.466E-9 7.75E-6 13.6370934,-9.8084398,-3.8286536,-10.0123255,-2.6132195,-2.4444351 C01 [X(C14H27N1O3)] -0.3323144 0.9144344 0.0999356 @ 0.000002511 0.000016452 0.000008315 -0.000011258 0.000006550 0.000000511 -0.000008434 -0.000010012 -0.000013601 -0.000023066 -0.000011332 0.000015758 -0.000015039 0.000009634 -0.000005578 0.000004903 0.000008417 -0.000001598 -0.000005546 0.000009126 -0.000018215 0.000008270 -0.000019507 0.000001303 0.000007721 -0.000003801 0.000010911 0.000002278 -0.000002577 0.000001578 0.000001874 0.000001014 -0.000004453 0.000009566 0.000003559 0.000001532 0.000005714 0.000004665 0.000007983 0.000000882 -0.000013534 -0.000003532 0.000019993 -0.000008958 -0.000003343 0.000006877 0.000000413 -0.000019158 0.000003800 0.000016198 0.000032295 -0.000001708 0.000002522 -0.000002805 0.000005046 0.000004536 -0.000002914 0.000001166 -0.000001984 0.000005819 0.000002471 -0.000001692 0.000007914 -0.000001823 -0.000001589 -0.000002096 -0.000004832 -0.000001475 0.000002796 0.000003019 0.000003710 0.000000296 -0.000007034 0.000005050 -0.000007605 0.000007090 0.000002850 0.000000078 0.000002929 0.000008624 -0.000007686 0.000000695 0.000006951 -0.000004082 0.000002556 0.000000938 -0.000006897 -0.000001099 -0.000003936 -0.000008230 0.000001103 -0.000009871 -0.000005797 -0.000002879 -0.000003934 -0.000008479 -0.000004133 -0.000000092 0.000011613 -0.000001980 0.000002369 0.000006137 0.000001811 0.000006731 0.000002641 -0.000004014 -0.000007553 0.000009150 -0.000000632 -0.000003345 0.000001917 0.000001530 0.000000844 0.000002542 -0.000007884 0.000002103 0.000006488 -0.000008346 -0.000005260 0.000006657 -0.000000014 -0.000003407 -0.000006775 -0.000002392 -0.000005898 0.000000397 -0.000005016 0.000004787 -0.000009275 0.000008271 -0.000001653 0.000002498 0.000005049 -0.000006631 -0.000005008 230.15469999999988 AuxInfo=1/0/N:18,11,12,13,14,17,9,10,7,15,5,6,8,16,4,1,3,2/E:(2,3,4,5)(11,12)/CRV:13.3,14.3,16.1,17.1/rA:45O1OO1NCCCC3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s4s7;s7;s9;s5;s5;s6;s6;s10;s2s3s15;s2;s17;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000245413 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,11,12,13,14,17,9,10,7,15,5,6,8,16,4,1,3,2/E:(2,3,4,5)(11,12)/CRV:13.3,14.3,16.1,17.1/rA:45O1OO1NCCCC3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s4s7;s7;s9;s5;s5;s6;s6;s10;s2s3s15;s2;s17;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21316.inp" -scrdir="/scratch/" chk=000245413-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 000245413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000069 0.070509 0.025709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.376632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.6506484181 234 540 234 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,11,12,13,14,17,9,10,7,15,5,6,8,16,4,1,3,2/E:(2,3,4,5)(11,12)/CRV:13.3,14.3,16.1,17.1/rA:45O1OO1NCCCC3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s4s7;s7;s9;s5;s5;s6;s6;s10;s2s3s15;s2;s17;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.528677 0.000000 7.203094 2.334491 0.000000 2.329740 8.754867 7.840379 0.000000 3.709431 9.124255 7.865224 1.494724 0.000000 2.810406 9.999878 9.241384 1.504037 2.559348 0.000000 2.446471 6.274446 5.342950 2.523007 2.948671 3.915786 0.000000 1.275771 7.500306 6.798046 1.392814 2.541666 2.503201 1.543773 0.000000 2.777635 4.946820 4.432081 3.844484 4.478336 5.055467 1.541953 2.556251 0.000000 4.313487 3.758298 2.921061 5.073373 5.368823 6.415409 2.555461 3.930872 1.543207 0.000000 4.645023 9.976041 8.546324 2.518800 1.549164 3.127524 3.980822 3.584295 5.438310 6.256218 0.000000 4.667841 10.051181 8.814906 2.521234 1.549129 3.106156 4.050669 3.617933 5.544036 6.368554 2.566538 0.000000 3.018482 10.262383 9.600723 2.530381 3.631204 1.547256 4.518898 3.099419 5.413029 6.832098 3.709450 4.493889 0.000000 3.029713 10.287898 9.795903 2.529971 3.629685 1.547324 4.548162 3.114925 5.480207 6.893234 4.518263 3.696831 2.568883 0.000000 5.183144 2.399482 2.479162 6.378044 6.834401 7.609723 3.928651 5.111753 2.555504 1.541832 7.705278 7.837695 7.878139 7.963070 0.000000 6.639349 1.400723 1.253334 7.621608 7.876576 8.937018 5.107956 6.439533 3.918335 2.554159 8.673100 8.839378 9.243194 9.353511 1.519851 0.000000 8.969292 1.496077 2.769165 10.070097 10.316970 11.366764 7.558036 8.864073 6.320016 5.003917 11.109951 11.220389 11.645571 11.702638 3.792863 2.464443 0.000000 9.573381 2.491243 3.351956 10.692766 10.946426 11.966526 8.215180 9.492374 6.972894 5.708300 11.568282 11.990583 12.077151 12.434944 4.496958 3.231300 1.531476 0.000000 3.854279 8.256149 6.875457 2.097686 1.101276 3.460397 2.359589 2.580990 3.881933 4.528779 2.150642 2.147399 4.436176 4.420155 6.044504 6.971185 9.385693 10.032031 0.000000 3.873453 10.831467 9.902153 2.085897 2.487962 1.106520 4.607163 3.367370 5.901166 7.158419 2.748006 2.709318 2.155397 2.157064 8.447803 9.705057 12.154619 12.754645 3.557980 0.000000 3.158134 6.411936 5.388311 2.833420 2.912589 4.261079 1.109832 2.185646 2.177855 2.777099 4.173407 3.649824 5.164648 4.718623 4.214650 5.243907 7.627854 8.441874 2.162064 4.815914 0.000000 3.190291 6.485561 5.226092 2.797081 2.841696 4.224152 1.109320 2.188311 2.176691 2.781540 3.497775 4.150556 4.678572 5.156430 4.213834 5.206861 7.662511 8.170436 2.114818 4.758880 1.775752 0.000000 2.704384 5.133515 4.769741 4.082995 4.878631 5.127225 2.171518 2.776921 1.106499 2.188213 5.614940 6.111089 5.158612 5.658321 2.794724 4.189771 6.519997 6.962624 4.415769 6.032869 3.088193 2.525085 0.000000 2.649679 5.048318 4.958471 4.102238 4.920284 5.148332 2.172379 2.766201 1.105857 2.192661 6.056637 5.785869 5.588884 5.253435 2.802188 4.245287 6.488752 7.285528 4.442271 6.070888 2.536054 3.087504 1.763298 0.000000 4.787955 4.096546 2.693908 5.226131 5.319362 6.619791 2.797449 4.238079 2.190926 1.106939 5.970642 6.437942 6.953042 7.318859 2.170663 2.742269 5.153476 5.639392 4.413380 7.267739 3.109250 2.564504 2.557002 3.110410 0.000000 4.755700 3.985293 3.013437 5.240788 5.357752 6.635914 2.796279 4.229886 2.186930 1.108257 6.389653 6.129117 7.278821 7.008844 2.175158 2.822606 5.110841 6.032472 4.439874 7.299471 2.557583 3.120530 3.105156 2.556334 1.770416 0.000000 4.960748 10.904024 9.569533 2.836706 2.211385 2.874027 4.787319 4.078379 6.216118 7.175804 1.105318 2.857043 3.329095 4.267401 8.585745 9.632405 12.084389 12.533929 3.089070 2.206938 5.022528 4.426133 6.312865 6.739959 6.950789 7.342697 0.000000 4.480231 9.508132 8.080235 2.760937 2.198703 3.455054 3.788572 3.503782 5.090679 5.880352 1.104462 3.527010 3.636033 4.945088 7.254653 8.207160 10.628946 10.962242 2.498352 3.334646 4.231981 3.114696 5.088186 5.834920 5.482800 6.184745 1.788857 0.000000 5.621601 10.351538 8.729892 3.469711 2.190325 4.146164 4.608209 4.478270 6.079573 6.686391 1.105369 2.796648 4.799669 5.449589 8.181370 9.002887 11.388438 11.846888 2.482479 3.642046 4.627212 4.010042 6.347799 6.755293 6.297138 6.709794 1.784271 1.792109 0.000000 4.994544 10.983036 9.826721 2.847640 2.213172 2.859950 4.855435 4.118982 6.321648 7.285220 2.852914 1.105038 4.234744 3.345585 8.718108 9.795990 12.197034 12.950419 3.087693 2.163420 4.578983 4.989031 6.788985 6.494205 7.381360 7.110438 2.699972 3.873629 3.175533 0.000000 4.516774 9.646176 8.563424 2.761187 2.199140 3.415000 3.914634 3.560192 5.283069 6.086213 3.527416 1.104315 4.911145 3.590955 7.495727 8.508630 10.829741 11.714565 2.497908 3.273124 3.310290 4.269945 5.983947 5.347037 6.324339 5.723021 3.873859 4.372267 3.804262 1.789501 0.000000 5.636349 10.412806 8.981979 3.469389 2.187630 4.132225 4.660406 4.500248 6.165622 6.781312 2.798786 1.105355 5.432561 4.790903 8.295962 9.152240 11.484699 12.249184 2.472008 3.618211 4.150025 4.583572 6.783816 6.504407 6.732416 6.450170 3.190073 3.801985 2.573692 1.783152 1.791818 0.000000 2.393167 9.601672 9.148439 2.836205 4.163251 2.188857 4.290443 2.881770 4.893133 6.372570 4.432476 5.136136 1.101148 2.833455 7.256193 8.675302 11.017199 11.426406 4.781298 3.078399 5.062331 4.573724 4.505811 4.983724 6.581729 6.918223 4.247975 4.199466 5.537700 5.023623 5.388850 6.117283 0.000000 3.546112 10.292708 9.448744 2.764088 3.544222 2.199272 4.576583 3.385155 5.530135 6.830295 3.200010 4.617533 1.105101 3.529751 7.923544 9.202593 11.616347 11.942676 4.292873 2.501633 5.294414 4.469629 5.201242 5.911457 6.774189 7.335452 2.829191 2.904367 4.256684 4.441402 5.221129 5.408609 1.793635 0.000000 3.931554 11.294888 10.694114 3.477018 4.481772 2.184045 5.592013 4.131227 6.463957 7.908750 4.453193 5.116703 1.106004 2.801971 8.920060 10.308657 12.695124 13.124247 5.385882 2.481277 6.186495 5.776580 6.192177 6.561440 8.054391 8.342422 3.839049 4.477880 5.491495 4.637153 5.548368 6.047501 1.794852 1.791482 0.000000 2.402324 9.621841 9.350906 2.829331 4.154948 2.187585 4.313420 2.891279 4.961621 6.431455 5.145269 4.424130 2.836760 1.101213 7.343348 8.788195 11.071247 11.808629 4.757632 3.078743 4.580471 5.068791 5.081476 4.583075 6.970973 6.614228 5.038096 5.403217 6.122354 4.269852 4.168182 5.528548 2.656911 3.852099 3.179297 0.000000 3.570735 10.346496 9.793786 2.768648 3.544920 2.199953 4.634595 3.417521 5.651511 6.944011 4.645620 3.195424 3.529949 1.105079 8.077103 9.400721 11.724062 12.562610 4.269914 2.500895 4.539413 5.297386 6.030667 5.372482 7.410598 6.883119 4.486647 5.252321 5.428632 2.869272 2.857189 4.252844 3.852736 4.374917 3.804860 1.793874 0.000000 3.934729 11.314138 10.868149 3.477565 4.484480 2.184738 5.614458 4.140694 6.517148 7.959285 5.153059 4.437067 2.797736 1.106018 8.991567 10.404822 12.744056 13.451419 5.375765 2.487714 5.818102 6.170858 6.611175 6.272921 8.371471 8.105601 4.683901 5.599365 6.075136 3.847262 4.424023 5.483489 3.165566 3.804638 2.575429 1.795040 1.791262 0.000000 5.122133 2.760548 3.065555 6.516655 7.103521 7.645665 4.209908 5.212845 2.768405 2.185604 7.837002 8.246903 7.693379 8.067585 1.109545 2.132643 4.124380 4.494885 6.404362 8.532202 4.744836 4.408832 2.547649 3.091137 2.556410 3.096408 8.659339 7.261186 8.393162 9.058809 7.999644 8.768296 6.984327 7.691328 8.711421 7.400866 8.328629 9.040007 0.000000 5.197125 2.500403 3.261448 6.607447 7.191244 7.749845 4.273476 5.292712 2.843660 2.203931 8.213743 8.065767 8.083515 7.887356 1.105433 2.147009 3.969738 4.886421 6.468891 8.642372 4.454956 4.799085 3.181241 2.640492 3.103354 2.538803 9.038604 7.855753 8.747717 8.905422 7.592743 8.598164 7.403389 8.274726 9.076621 7.173548 7.956421 8.897334 1.765608 0.000000 9.170369 2.123381 2.443248 10.038109 10.130873 11.403988 7.517306 8.917682 6.437171 4.995940 10.920454 10.958455 11.792059 11.779191 4.051938 2.585583 1.104345 2.189153 9.141435 12.119060 7.460847 7.561539 6.774746 6.674568 5.052846 4.914514 11.937484 10.496093 11.099023 11.978732 10.569179 11.124402 11.251280 11.731370 12.864315 11.228464 11.719649 12.849756 4.582305 4.320933 0.000000 9.511272 2.056224 3.756448 10.735392 11.050913 11.990755 8.247473 9.493301 6.953728 5.725393 11.931629 11.887925 12.297205 12.205535 4.433221 3.286719 1.101806 2.197178 10.143347 12.814062 8.273661 8.463398 7.180625 6.965605 6.025031 5.763191 12.885322 11.491370 12.243500 12.849058 11.418641 12.188996 11.626000 12.345622 13.322533 11.517625 12.200355 13.233678 4.780419 4.350714 1.810390 0.000000 9.227169 2.798579 2.890027 10.193870 10.368901 11.491072 7.749741 9.056521 6.612942 5.325839 10.876043 11.473455 11.565149 12.082968 4.304808 3.048550 2.181542 1.102965 9.445847 12.231046 8.025395 7.570986 6.557705 7.083263 5.058952 5.723883 11.852885 10.224807 11.113201 12.436365 11.287365 11.688720 10.968836 11.343184 12.625993 11.523512 12.237769 13.100064 4.241867 4.926592 2.512983 3.109834 0.000000 9.517519 2.724073 4.033494 10.834818 11.225985 12.025466 8.415722 9.577006 7.071336 5.974603 11.843783 12.325532 12.026522 12.454317 4.623565 3.628613 2.183688 1.103734 10.377125 12.872580 8.748406 8.425336 6.923848 7.316854 5.986193 6.435766 12.758321 11.193709 12.211693 13.236309 12.051141 12.669594 11.298715 11.922179 13.038972 11.760895 12.658256 13.431171 4.401724 4.918317 3.106339 2.550621 1.796136 0.000000 10.656999 3.446142 4.158894 11.720089 11.912693 13.018588 9.229903 10.542531 8.026555 6.712214 12.516394 12.928343 13.150392 13.495157 5.549147 4.208289 2.171653 1.106015 10.968362 13.784988 9.406645 9.154530 8.047806 8.340742 6.602578 6.955683 13.503581 11.915958 12.741048 13.911135 12.648232 13.135307 12.515951 12.995741 14.203899 12.881736 13.594526 14.521043 5.595408 5.910268 2.553766 2.539514 1.788683 1.790259 0.000000 C14H27NO3 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 0 230.15469999999988 AuxInfo=1/0/N:18,11,12,13,14,17,9,10,7,15,5,6,8,16,4,1,3,2/E:(2,3,4,5)(11,12)/CRV:13.3,14.3,16.1,17.1/rA:45O1OO1NCCCC3CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s4s7;s7;s9;s5;s5;s6;s6;s10;s2s3s15;s2;s17;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9657841 0.1075737 0.1025072 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= 13203 NPrTT= 65439 LenC2= 10571 LenP2D= 32766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.57D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -828.517930594844 -828.684055672172 -0.166125077327 -828.766152936543 -0.082097264371 -828.124401736044 0.641751200499 -829.007242290833 -0.882840554789 -829.048408278457 -0.041165987624 -829.052305163540 -0.003896885084 -829.052511082414 -0.000205918874 -829.052545852766 -0.000034770352 -829.052553475154 -0.000007622388 -829.052478054637 0.000075420517 -829.052478225201 -0.000000170563 -829.052478286478 -0.000000061277 -829.052478373304 -0.000000086826 -829.052478399839 -0.000000026535 -829.052478400716 -0.000000000877 -829.052478400782 -0.000000000065 -829.052478400783 -0.000000000001 -829.052478401 18 8.248299252884e+02 -4.596123824305e+03 1.610590772198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 939524096 MDV= 561336725 LenX= 561336725 LenY= 561281528 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503225. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.00D+02 5.18D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 9.66D+01 2.82D+00. 135 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.87D-01 3.43D-02. 135 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 6.71D-05 6.47D-04. 59 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.18D-09 4.87D-06. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.56D-13 3.60D-08. 1 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.08D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 603 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.323 -4.183 163.557 -0.722 1.045 135.156 280.197 -20.405 309.470 -5.224 8.354 216.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3081.800S Thu Feb 1 15:19:51 2018 -18.79783 -18.75480 -18.71482 -14.01950 -10.02243 -9.98498 -9.95220 -9.94855 -9.93603 -9.90756 -9.90224 -9.89566 -9.89543 -9.89192 -9.89169 -9.88638 -9.87338 -9.87333 -0.99872 -0.92881 -0.92239 -0.84287 -0.73195 -0.71893 -0.70464 -0.69160 -0.67150 -0.62986 -0.61397 -0.60793 -0.57747 -0.55273 -0.54914 -0.51817 -0.48860 -0.45961 -0.45245 -0.44269 -0.43318 -0.41705 -0.41279 -0.40671 -0.39598 -0.39173 -0.38549 -0.38083 -0.37866 -0.36175 -0.35975 -0.35519 -0.35110 -0.34449 -0.34110 -0.33321 -0.33010 -0.32648 -0.31948 -0.31506 -0.30977 -0.30306 -0.29878 -0.29746 -0.28738 -0.28694 -0.28595 -0.28367 -0.27830 -0.25015 -0.22222 -0.19413 -0.18457 -0.03938 -0.01215 0.05760 0.06480 0.08271 0.08442 0.09100 0.09572 0.10109 0.10536 0.11088 0.11464 0.11737 0.12129 0.12482 0.12669 0.13725 0.14474 0.14657 0.14978 0.15444 0.15496 0.15822 0.16107 0.16865 0.17010 0.17578 0.18021 0.18067 0.19018 0.19439 0.20007 0.20318 0.20543 0.20900 0.20979 0.21304 0.21761 0.21995 0.22138 0.22870 0.24013 0.24501 0.24928 0.25748 0.26200 0.27135 0.27738 0.27873 0.28081 0.29464 0.29744 0.29902 0.30476 0.31376 0.31934 0.32334 0.32603 0.33557 0.33756 0.34830 0.34925 0.35385 0.36728 0.37588 0.38726 0.40269 0.41367 0.42321 0.42495 0.43036 0.43335 0.44666 0.45520 0.46141 0.46985 0.47877 0.50337 0.50386 0.51201 0.51774 0.53277 0.53629 0.56590 0.59099 0.59813 0.61477 0.61764 0.67632 0.69610 0.72064 0.73091 0.75231 0.79667 0.81009 0.81518 0.83418 0.84257 0.86001 0.87831 0.89022 0.89611 0.90642 0.91667 0.92610 0.93183 0.94785 0.97836 0.98796 0.99074 0.99216 1.00477 1.01223 1.03542 1.04297 1.07550 1.07749 1.08768 1.08887 1.09773 1.10044 1.10312 1.11525 1.12420 1.13893 1.14243 1.14926 1.16284 1.18196 1.18950 1.20040 1.22313 1.23090 1.25632 1.26596 1.27608 1.30482 1.34205 1.40154 1.44207 1.47675 1.55030 1.66675 1.72877 1.74139 22.39652 22.46682 22.48945 22.49992 22.53815 22.56184 22.61497 22.61949 22.62468 22.63654 22.66186 22.66238 22.68148 22.69391 31.54712 41.51304 41.54762 41.59603 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N 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 H -0.300816 -0.266082 -0.246804 -0.171055 -0.104841 0.011727 -0.556425 0.263579 -0.370457 -0.363435 -0.669707 -0.671860 -0.708052 -0.706787 -0.514077 0.240870 -0.262742 -0.664883 0.244322 0.185370 0.225848 0.225607 0.212846 0.220815 0.216237 0.200600 0.214484 0.226891 0.215950 0.213337 0.227557 0.216556 0.271407 0.212755 0.204501 0.271300 0.212623 0.204070 0.242989 0.249415 0.232314 0.222340 0.248471 0.227199 0.216042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.300816 -0.266082 -0.246804 -0.171055 0.139481 0.197096 -0.104970 0.263579 0.063205 0.053402 -0.012381 -0.014410 -0.019390 -0.018794 -0.021673 0.240870 0.191912 0.026830 0.00000 -3.44325752e-01 9.12519294e-01 -7.56552620e-02 2.13322590e+02 -4.18338978e+00 1.63556580e+02 -7.21560956e-01 1.04466227e+00 1.35156044e+02 -11.4811 -6.0595 -3.5078 -0.0008 0.0004 0.0010 4.0114 16.5130 32.5795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.7537 16.0515 32.3687 38.2117 64.4210 67.0147 69.9730 77.9438 99.2504 114.1124 131.2395 153.9173 158.4747 161.7774 201.6228 205.6138 214.0122 224.5095 233.4595 239.2356 245.4772 294.7642 312.3017 331.5672 337.8188 364.7718 382.1921 438.7247 466.6690 481.6513 482.5884 518.3329 561.1461 581.3997 592.1720 659.0296 724.8621 727.6947 785.9100 795.9673 817.3391 849.2618 877.0144 893.0408 904.2754 915.2555 920.0391 929.7856 937.9105 942.3363 1010.6210 1030.8232 1049.0714 1053.7017 1074.4946 1092.0443 1095.1653 1114.3021 1129.5945 1132.3765 1141.2720 1148.8336 1153.9125 1156.0671 1169.1325 1207.1535 1225.9937 1236.6405 1276.8661 1279.0705 1285.3494 1290.3156 1311.3626 1312.6228 1320.8130 1339.6355 1354.6723 1365.6727 1365.8518 1369.3520 1380.1263 1380.8857 1390.3513 1396.1843 1418.2396 1441.4146 1451.5601 1453.7355 1456.4013 1463.6824 1464.3611 1465.0519 1468.2573 1469.1232 1478.2914 1481.4063 1484.4577 1486.0240 1486.7732 1502.0832 1572.4518 1640.3479 2958.0108 2979.2669 2980.1151 2983.6797 2985.1225 2986.6266 2987.0932 2991.7513 3001.8271 3008.2100 3008.5946 3027.6010 3028.1418 3052.6368 3057.2650 3070.7922 3072.0723 3074.9746 3077.8388 3084.7858 3086.8245 3087.2133 3091.2707 3094.3828 3110.4817 3115.5291 3117.3948 4.3820 3.5321 3.7123 3.4664 3.3567 2.9794 1.8824 3.0265 3.5151 3.2652 3.4321 3.8300 2.4986 2.0906 1.6501 1.0810 1.2110 1.4940 1.5416 1.2704 1.4817 2.8439 2.6108 2.8318 3.2767 4.0504 2.8881 2.9332 3.3621 3.1934 3.3254 3.1424 2.9240 3.1579 2.7257 4.0636 1.4480 2.2227 1.9661 1.3989 1.7767 2.5466 2.7771 3.4870 1.5031 1.2574 1.2020 2.6051 1.3239 1.4798 2.8507 1.9188 3.7300 3.3276 1.8196 2.5494 2.2081 1.7151 2.4326 1.8574 1.8666 2.4333 2.2362 1.6800 1.9986 2.9487 1.3918 1.3258 1.3729 1.1310 1.2106 1.2151 1.6042 1.5507 1.2863 1.5126 1.3622 1.2770 1.4664 1.3183 1.2060 1.2245 1.2332 1.2334 1.7621 1.0870 1.0998 1.0458 1.0920 1.0429 1.0788 1.0467 1.0693 1.0517 1.0476 1.0948 1.0514 1.0518 1.0572 1.0651 6.1211 8.9434 1.0594 1.0632 1.0354 1.0362 1.0357 1.0381 1.0620 1.0361 1.0610 1.0980 1.0817 1.0639 1.0932 1.0987 1.0877 1.1027 1.0999 1.0994 1.0990 1.1006 1.0973 1.0985 1.1032 1.0965 1.0996 1.0991 1.1059 0.0000 0.0005 0.0023 0.0030 0.0082 0.0079 0.0054 0.0108 0.0204 0.0251 0.0348 0.0535 0.0370 0.0322 0.0395 0.0269 0.0327 0.0444 0.0495 0.0428 0.0526 0.1456 0.1500 0.1834 0.2203 0.3175 0.2486 0.3326 0.4314 0.4365 0.4563 0.4974 0.5425 0.6289 0.5631 1.0399 0.4483 0.6935 0.7155 0.5222 0.6993 1.0821 1.2585 1.6385 0.7242 0.6206 0.5995 1.3269 0.6862 0.7742 1.7155 1.2013 2.4186 2.1768 1.2378 1.7913 1.5603 1.2547 1.8288 1.4033 1.4324 1.8922 1.7543 1.3229 1.6095 2.5316 1.2326 1.1946 1.3188 1.0902 1.1784 1.1919 1.6254 1.5741 1.3221 1.5994 1.4729 1.4032 1.6118 1.4564 1.3535 1.3757 1.4045 1.4165 2.0882 1.3306 1.3653 1.3022 1.3647 1.3164 1.3629 1.3236 1.3582 1.3374 1.3489 1.4155 1.3651 1.3684 1.3768 1.4159 8.9174 14.1784 5.4615 5.5601 5.4179 5.4348 5.4377 5.4559 5.5829 5.4637 5.6328 5.8544 5.7688 5.7458 5.9061 6.0322 5.9900 6.1266 6.1158 6.1249 6.1339 6.1707 6.1604 6.1687 6.2111 6.1857 6.2683 6.2854 6.3320 1.9376 0.1184 0.8768 1.0516 0.9033 0.9849 0.1343 0.0133 5.3383 0.3730 0.7909 0.4401 1.2604 0.9267 5.3667 0.0454 0.4568 0.2261 0.5408 0.1491 0.5136 4.5858 2.8066 0.1678 8.3435 31.2124 4.1220 3.1752 1.1215 1.6252 5.2481 5.4509 3.3011 8.3031 9.4689 7.0792 8.9199 5.5900 6.5544 0.6719 2.4602 3.2439 1.7874 10.3485 7.0015 2.2776 3.2726 9.4326 0.0230 0.0071 35.8663 54.1030 14.5237 35.2945 10.7777 2.5085 53.8577 133.3013 25.1956 38.5125 149.1225 18.2920 7.2594 8.9226 21.3634 39.2590 23.7173 2.5557 102.9792 20.0159 69.0577 19.8482 29.7912 29.2347 1.6961 33.7272 2.5774 26.0415 33.8011 4.8875 31.4369 47.0286 22.7193 5.8936 60.2719 27.3345 16.8174 0.8017 11.5269 14.5804 1.6208 2.2172 23.7457 2.2300 13.3777 22.3745 13.1480 1.7841 4.5801 16.8069 201.8860 144.0785 22.1820 3.1982 17.1867 38.7741 20.8555 31.3817 17.8771 20.3335 31.4144 9.9321 34.2809 27.2077 6.5692 0.7361 1.7840 55.2641 27.1268 3.2502 72.9966 23.3456 36.8390 58.6224 0.5191 58.9456 1.2161 21.7994 35.1055 8 8 8 7 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 1 0.01 0.00 0.07 -0.02 0.10 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