Gaussian 09 GINC-KIMIK2027 CBGUSER 000297843 EM64L-G09RevD.01 21-Apr-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 348.2243999999997 0 1 AuxInfo=1/0/N:11,24,27,22,23,25,26,17,18,20,21,10,8,13,16,14,15,9,12,19,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:49OOO1O1O1NNCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s6;s7s9;s6;s1s4s8;s1;s13;;s2s15;s14;s14;s2s5s7;s15;s15;s17;s18;s22s23;s20;s21;s25s26;s8;s8;s10;s10;s11;s11;s11;s13;s13;s7;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-535.inp" -scrdir="/scratch/" chk=000297843.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 000297843 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 16 16 16 16 16 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 R48 R49 R50 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 26 26 27 12 13 16 19 9 12 19 8 9 11 10 19 37 12 28 29 10 30 31 32 33 34 14 35 36 17 18 16 20 21 38 39 22 40 23 41 25 42 26 43 24 44 24 45 46 27 47 27 48 49 1.368 1.4691 1.4612 1.3848 1.2207 1.2041 1.2145 1.4688 1.4028 1.4841 1.4783 1.4025 1.0319 1.5308 1.1154 1.1192 1.5264 1.1299 1.1171 1.1034 1.1019 1.1098 1.4998 1.1082 1.1047 1.4015 1.4035 1.5026 1.4019 1.4021 1.1087 1.1069 1.3978 1.0957 1.3965 1.0926 1.3979 1.0886 1.397 1.0908 1.3983 1.0885 1.3994 1.0885 1.0887 1.3986 1.0887 1.3989 1.0887 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 9 10 10 19 6 6 6 12 12 28 3 3 6 7 7 7 9 9 30 6 6 6 32 32 33 1 1 4 1 1 1 14 14 35 13 13 17 16 16 20 2 2 2 15 15 38 14 14 22 14 14 23 2 2 5 15 15 25 15 15 26 17 17 24 18 18 24 22 22 23 20 20 27 21 21 27 25 25 26 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 19 9 11 11 19 37 37 12 28 29 28 29 29 6 10 10 9 30 31 30 31 31 32 33 34 33 34 34 4 8 8 14 35 36 35 36 36 17 18 18 20 21 21 15 38 39 38 39 39 22 40 40 23 41 41 5 7 7 25 42 42 26 43 43 24 44 44 24 45 45 23 46 46 27 47 47 27 48 48 26 49 49 119.0104 116.3948 123.6344 115.6974 118.9701 117.1506 114.5288 117.0195 111.1018 111.1378 109.8792 110.1906 108.1918 106.1784 119.887 121.9454 118.0514 110.7457 110.6478 107.5406 110.7835 110.6122 106.374 111.54 110.1282 109.9726 109.298 107.9416 107.8629 124.0486 107.9242 128.0136 109.7056 100.5265 108.3606 113.5436 113.2533 110.5968 120.1383 119.9055 119.9562 119.8634 120.14 119.9877 110.0152 101.0487 109.1772 112.1239 113.2418 110.5303 119.8578 120.2032 119.9336 119.9488 119.8012 120.2423 123.9028 108.1359 127.8613 119.8123 120.3793 119.8073 119.9515 119.4778 120.5674 120.1622 119.7921 120.0453 120.0626 119.908 120.0291 120.0059 120.0246 119.9688 120.2002 119.814 119.9851 120.0936 119.8811 120.0253 119.9527 120.0208 120.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 19 19 19 16 16 9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 19 19 19 37 37 37 10 10 37 37 6 6 28 28 29 29 3 3 3 6 6 6 1 1 35 35 36 36 13 13 18 18 13 13 17 17 20 20 20 21 21 21 16 16 21 21 16 16 20 20 14 14 40 40 14 14 41 41 15 15 42 42 15 15 43 43 17 17 44 44 18 18 45 45 20 20 47 47 21 21 48 48 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 12 12 13 13 13 16 16 16 19 19 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 19 19 19 19 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 4 8 14 35 36 15 38 39 5 7 12 28 29 12 28 29 3 10 3 10 32 33 34 32 33 34 9 30 31 9 30 31 2 5 2 5 1 4 1 4 1 4 7 30 31 7 30 31 17 18 17 18 17 18 22 40 22 40 23 41 23 41 2 38 39 2 38 39 25 42 25 42 26 43 26 43 24 44 24 44 24 45 24 45 27 47 27 47 27 48 27 48 23 46 23 46 22 46 22 46 26 49 26 49 25 49 25 49 -6.8971 174.3518 -77.3583 162.7666 46.7473 89.4883 -151.8577 -35.3557 12.3011 -164.3131 82.1039 -40.9782 -158.2014 -82.8524 154.0655 36.8424 -175.1468 8.6949 -10.6527 173.1891 52.4723 -69.0663 172.1961 -113.227 125.2344 6.4969 112.7027 -10.5424 -126.3312 -29.9737 -153.2188 90.9924 -160.3645 23.1951 -18.6208 164.9389 -86.4067 94.9068 37.2182 -141.4683 152.898 -25.7886 2.1615 125.3282 -116.968 178.2361 -58.5973 59.1065 -88.7654 91.1349 22.8105 -157.2892 150.0313 -30.0684 -179.2443 1.599 0.8554 -178.3012 179.2183 -1.7947 -0.8812 178.1058 -146.1735 102.2178 -23.699 34.9109 -76.6979 157.3854 -178.4691 1.9292 0.4482 -179.1535 178.7686 -1.8872 -0.1457 179.1985 -0.238 -179.9867 178.921 -0.8278 0.2881 -179.8995 -178.6944 1.1181 -0.3642 179.9261 179.2398 -0.47 -0.2423 179.7572 -179.5793 0.4202 -0.3556 179.9437 179.3925 -0.3082 0.3302 -179.969 -179.4821 0.2188 -0.0229 -179.8488 179.6864 -0.1395 0.3271 -179.847 -179.6724 0.1535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 17487 LenP2D= 53022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.74D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00153 0.00232 0.00401 0.00637 0.00700 0.00778 0.00899 0.01033 0.01178 0.01317 0.01460 0.01605 0.01691 0.01942 0.01983 0.02079 0.02086 0.02094 0.02098 0.02104 0.02105 0.02108 0.02111 0.02112 0.02113 0.02118 0.02119 0.02129 0.02134 0.02148 0.02470 0.03209 0.04343 0.04718 0.05637 0.06248 0.06412 0.06621 0.06671 0.06796 0.07167 0.07245 0.07315 0.07550 0.08608 0.09382 0.09656 0.11622 0.11887 0.12548 0.13723 0.14047 0.14438 0.15615 0.15802 0.15936 0.15985 0.15990 0.15998 0.15999 0.16001 0.16005 0.16018 0.16027 0.16053 0.16067 0.16188 0.21630 0.21775 0.22001 0.22006 0.22030 0.22192 0.22549 0.23362 0.23462 0.23562 0.23842 0.24410 0.24848 0.24897 0.24947 0.25133 0.25285 0.26004 0.26269 0.27036 0.28478 0.28918 0.30470 0.30700 0.31226 0.31701 0.31890 0.32253 0.32357 0.32658 0.32709 0.32826 0.32943 0.33158 0.33162 0.33315 0.33473 0.34171 0.34256 0.34347 0.34638 0.34726 0.34914 0.34961 0.34965 0.34976 0.34991 0.35013 0.35039 0.35249 0.36479 0.37625 0.41617 0.41692 0.41742 0.41796 0.42596 0.42984 0.45170 0.45343 0.45445 0.45578 0.45753 0.45870 0.45951 0.46086 0.47236 0.48390 0.51197 0.60927 0.77733 0.96225 1.00718 RFO step: Lambda=-2.57822624D-08. 1 2 3 0.00198401 0.00000174 0.00000000 0.00000101 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 R45 R46 R47 R48 R49 R50 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 2.62730 2.86654 2.83455 2.66216 2.40278 2.36392 2.39255 2.78923 2.62329 2.79338 2.75313 2.58385 1.93934 2.90909 2.07925 2.08664 2.91366 2.08689 2.10041 2.08714 2.09014 2.07863 2.85642 2.08086 2.08453 2.68361 2.67806 2.86121 2.68234 2.67920 2.08176 2.08645 2.66703 2.07292 2.67073 2.07133 2.66898 2.07114 2.66999 2.07324 2.67457 2.07016 2.67206 2.07032 2.07080 2.67421 2.07088 2.67278 2.07079 2.07114 2.04546 2.01344 2.14946 2.04123 2.08809 2.12119 2.03632 2.11637 1.94561 1.94121 1.88619 1.91100 1.88648 1.89159 2.13594 2.10163 2.04557 1.88330 1.92326 1.93906 1.94602 1.91215 1.86073 1.92043 1.92523 1.88700 1.90726 1.91520 1.90861 2.17876 1.91642 2.18772 1.93073 1.77782 1.88681 1.96734 1.95729 1.93436 2.09767 2.10043 2.08507 2.10122 2.10233 2.07963 1.95109 1.79762 1.88280 1.95029 1.94532 1.93057 2.09654 2.10307 2.08328 2.10009 2.08614 2.09686 2.17126 1.91643 2.19540 2.09982 2.07694 2.10634 2.10468 2.08560 2.09290 2.09802 2.08584 2.09932 2.09462 2.09258 2.09595 2.09191 2.09574 2.09551 2.09785 2.09170 2.09363 2.09355 2.09438 2.09525 2.09083 2.09679 2.09556 -0.09649 3.02089 -1.47516 2.71280 0.67415 1.58122 -2.60560 -0.56346 0.08078 -3.07451 1.53334 -0.60486 -2.67919 -1.50707 2.63792 0.56359 -3.11784 0.03405 -0.08003 3.07186 0.98088 -1.12468 3.07229 -2.06326 2.11437 0.02815 2.78433 0.65587 -1.40244 -0.21283 -2.34128 1.88360 -3.08039 0.04727 -0.08984 3.03782 -1.95024 1.16699 0.20522 -2.96074 2.26246 -0.90349 0.12461 2.23894 -1.98868 -3.02707 -0.91274 1.14283 -1.17085 1.96669 0.80675 -2.33890 3.00444 -0.14121 3.13669 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-0.00038 -0.00040 0.00037 0.00033 0.00043 0.00038 0.00033 0.00028 -0.00004 -0.00002 0.00000 0.00003 0.00005 0.00008 0.00001 0.00004 -0.00107 -0.00097 -0.00101 -0.00091 -0.00081 -0.00085 0.00020 0.00011 0.00005 -0.00005 -0.00020 -0.00022 -0.00004 -0.00006 -0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00004 -0.00004 -0.00007 -0.00004 -0.00001 0.00006 0.00009 0.00002 0.00000 0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00003 0.00006 0.00002 0.00007 -0.00001 0.00003 -0.00001 -0.00006 0.00002 -0.00003 2.62725 2.86634 2.83468 2.66214 2.40280 2.36389 2.39252 2.78912 2.62324 2.79338 2.75311 2.58390 1.93935 2.90912 2.07926 2.08666 2.91366 2.08691 2.10042 2.08712 2.09017 2.07863 2.85645 2.08087 2.08454 2.68361 2.67806 2.86116 2.68236 2.67919 2.08178 2.08645 2.66702 2.07292 2.67073 2.07133 2.66897 2.07113 2.66998 2.07324 2.67457 2.07015 2.67206 2.07032 2.07080 2.67421 2.07088 2.67278 2.07079 2.07114 2.04558 2.01342 2.14955 2.04124 2.08810 2.12125 2.03631 2.11629 1.94564 1.94128 1.88624 1.91097 1.88632 1.89163 2.13594 2.10162 2.04558 1.88325 1.92339 1.93898 1.94605 1.91217 1.86069 1.92036 1.92532 1.88703 1.90724 1.91525 1.90852 2.17879 1.91639 2.18772 1.93073 1.77786 1.88688 1.96734 1.95722 1.93433 2.09763 2.10047 2.08508 2.10127 2.10228 2.07963 1.95117 1.79749 1.88279 1.95031 1.94536 1.93057 2.09655 2.10306 2.08329 2.10008 2.08615 2.09686 2.17127 1.91639 2.19544 2.09981 2.07693 2.10635 2.10468 2.08556 2.09293 2.09801 2.08581 2.09936 2.09463 2.09260 2.09592 2.09192 2.09575 2.09549 2.09785 2.09169 2.09364 2.09355 2.09437 2.09526 2.09083 2.09679 2.09556 -0.09617 3.02091 -1.47584 2.71210 0.67343 1.58073 -2.60612 -0.56405 0.08072 -3.07448 1.53403 -0.60420 -2.67864 -1.50755 2.63740 0.56295 -3.11867 0.03295 -0.07965 3.07198 0.97996 -1.12559 3.07142 -2.06532 2.11232 0.02613 2.78447 0.65593 -1.40236 -0.21250 -2.34103 1.88386 -3.08044 0.04732 -0.09007 3.03768 -1.95004 1.16689 0.20551 -2.96075 2.26269 -0.90357 0.12382 2.23830 -1.98934 -3.02760 -0.91312 1.14243 -1.17047 1.96702 0.80717 -2.33852 3.00477 -0.14093 3.13664 0.02121 -0.00088 -3.11632 3.13501 -0.02182 -0.01065 3.11570 -1.52412 2.75474 0.58465 1.61941 -0.38491 -2.55500 3.13994 0.01256 -0.00356 -3.13095 -3.14083 -0.00332 0.00268 3.14019 0.01164 -3.12951 3.12737 -0.01377 0.01145 -3.13941 -3.11481 0.01752 0.00299 3.14106 3.13014 -0.01499 -0.00122 -3.14026 -3.13871 0.00543 -0.01087 3.13725 3.13027 -0.00479 -0.00066 3.13440 -3.13297 0.00209 -0.00149 3.13833 -3.13955 0.00028 0.00060 -3.13923 3.13965 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.009478 0.001984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.261198e-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 R47 R48 R49 R50 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 26 26 27 12 13 16 19 9 12 19 8 9 11 10 19 37 12 28 29 10 30 31 32 33 34 14 35 36 17 18 16 20 21 38 39 22 40 23 41 25 42 26 43 24 44 24 45 46 27 47 27 48 49 1.3903 1.5169 1.5 1.4088 1.2715 1.2509 1.2661 1.476 1.3882 1.4782 1.4569 1.3673 1.0263 1.5394 1.1003 1.1042 1.5418 1.1043 1.1115 1.1045 1.1061 1.1 1.5116 1.1011 1.1031 1.4201 1.4172 1.5141 1.4194 1.4178 1.1016 1.1041 1.4113 1.0969 1.4133 1.0961 1.4124 1.096 1.4129 1.0971 1.4153 1.0955 1.414 1.0956 1.0958 1.4151 1.0959 1.4144 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 8 8 9 10 10 19 6 6 6 12 12 28 3 3 6 7 7 7 9 9 30 6 6 6 32 32 33 1 1 4 1 1 1 14 14 35 13 13 17 16 16 20 2 2 2 15 15 38 14 14 22 14 14 23 2 2 5 15 15 25 15 15 26 17 17 24 18 18 24 22 22 23 20 20 27 21 21 27 25 25 26 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 19 9 11 11 19 37 37 12 28 29 28 29 29 6 10 10 9 30 31 30 31 31 32 33 34 33 34 34 4 8 8 14 35 36 35 36 36 17 18 18 20 21 21 15 38 39 38 39 39 22 40 40 23 41 41 5 7 7 25 42 42 26 43 43 24 44 44 24 45 45 23 46 46 27 47 47 27 48 48 26 49 49 117.1962 115.3618 123.1551 116.954 119.639 121.5352 116.6723 121.2593 111.4755 111.2232 108.0709 109.4921 108.0872 108.3803 122.3803 120.4147 117.2023 107.9052 110.1944 111.1001 111.4988 109.5581 106.6117 110.0326 110.3077 108.1173 109.278 109.7326 109.355 124.834 109.8027 125.3474 110.6224 101.8616 108.1061 112.7203 112.1445 110.8306 120.1878 120.3461 119.4657 120.3912 120.4547 119.154 111.7894 102.9959 107.8767 111.7435 111.4585 110.6133 120.1231 120.4968 119.3634 120.3265 119.5267 120.141 124.4043 109.8033 125.7873 120.3108 118.9998 120.6843 120.5895 119.4959 119.9142 120.2078 119.5099 120.2823 120.0129 119.8962 120.0888 119.8578 120.0771 120.064 120.1978 119.8456 119.9563 119.9517 119.9992 120.0489 119.7958 120.1371 120.067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 19 19 19 16 16 9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 19 19 19 37 37 37 10 10 37 37 6 6 28 28 29 29 3 3 3 6 6 6 1 1 35 35 36 36 13 13 18 18 13 13 17 17 20 20 20 21 21 21 16 16 21 21 16 16 20 20 14 14 40 40 14 14 41 41 15 15 42 42 15 15 43 43 17 17 44 44 18 18 45 45 20 20 47 47 21 21 48 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 12 12 13 13 13 16 16 16 19 19 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 19 19 19 19 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 4 8 14 35 36 15 38 39 5 7 12 28 29 12 28 29 3 10 3 10 32 33 34 32 33 34 9 30 31 9 30 31 2 5 2 5 1 4 1 4 1 4 7 30 31 7 30 31 17 18 17 18 17 18 22 40 22 40 23 41 23 41 2 38 39 2 38 39 25 42 25 42 26 43 26 43 24 44 24 44 24 45 24 45 27 47 27 47 27 48 27 48 23 46 23 46 22 46 22 46 26 49 26 49 25 49 25 -5.5287 173.0843 -84.5203 155.4319 38.626 90.5972 -149.29 -32.284 4.6286 -176.1564 87.8537 -34.6557 -153.5063 -86.3488 151.1418 32.2913 -178.6393 1.951 -4.5855 176.0047 56.2001 -64.4393 176.0293 -118.2162 121.1443 1.613 159.5301 37.5787 -80.3537 -12.194 -134.1455 107.9221 -176.4935 2.7082 -5.1473 174.0543 -111.7404 66.8638 11.7581 -169.6377 129.6294 -51.7664 7.1395 128.2818 -113.9427 -173.4386 -52.2962 65.4792 -67.0847 112.6831 46.2233 -134.0089 172.1416 -8.0906 179.7191 1.2163 -0.0508 -178.5535 179.6198 -1.2552 -0.6107 178.5143 -87.2643 157.8904 33.5558 92.838 -22.0073 -146.3419 179.8939 0.7136 -0.2071 -179.3874 -179.945 -0.178 0.1561 179.9231 0.6674 -179.3062 179.187 -0.7865 0.6564 -179.8728 -178.4632 1.0076 0.1738 179.9697 179.3403 -0.8638 -0.0711 -179.9236 -179.8371 0.3103 -0.6232 179.7525 179.3501 -0.2741 -0.038 179.5863 -179.5079 0.1164 -0.0866 179.8095 -179.8822 0.0139 0.0351 -179.8611 179.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 348.2243999999997 AuxInfo=1/0/N:11,24,27,22,23,25,26,17,18,20,21,10,8,13,16,14,15,9,12,19,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:49OOO1O1O1NNCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s6;s7s9;s6;s1s4s8;s1;s13;;s2s15;s14;s14;s2s5s7;s15;s15;s17;s18;s22s23;s20;s21;s25s26;s8;s8;s10;s10;s11;s11;s11;s13;s13;s7;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.685329 0.000000 4.399764 4.189919 0.000000 2.272866 7.523411 5.142411 0.000000 3.871097 2.295391 4.419621 5.958938 0.000000 3.082512 5.712136 2.272562 3.293390 5.021488 0.000000 4.198750 2.256958 2.718502 5.967330 2.352176 3.769343 0.000000 2.346009 6.421576 3.629543 2.462386 5.243817 1.468821 4.406075 0.000000 3.335634 4.364611 1.220715 4.242845 3.997673 1.402794 2.472637 2.531363 0.000000 3.008150 3.607523 2.406602 4.649172 2.880551 2.512272 1.478343 2.943225 1.526378 0.000000 4.151303 6.692756 2.749069 3.589669 6.211456 1.484124 4.956733 2.500111 2.487413 3.877667 0.000000 1.368035 6.558589 4.318596 1.204091 5.017400 2.473798 4.869802 1.530771 3.281492 3.505910 3.232160 0.000000 1.469117 6.031071 5.408909 2.772947 3.998678 4.373672 5.027230 3.742607 4.501460 4.116699 5.255669 2.445242 0.000000 2.427675 5.691312 5.122482 3.237232 3.960268 4.545408 5.069026 4.355682 4.502531 4.397092 5.165053 3.105824 1.499799 0.000000 7.280050 2.428175 6.555083 9.364142 3.442427 7.870522 4.205493 8.340969 6.577910 5.506015 8.988118 8.377590 7.395857 7.224820 0.000000 6.515271 1.461227 5.571530 8.439192 2.739547 7.003072 3.599233 7.598674 5.706427 4.861481 7.985533 7.537004 6.575795 6.164682 1.502610 0.000000 3.254755 4.661743 4.981973 4.488450 3.112948 5.020474 4.557357 5.118762 4.575304 4.304818 5.716663 4.135919 2.514818 1.401491 6.090287 4.950350 0.000000 3.274474 6.737544 5.555730 3.071771 5.239975 4.854572 6.088453 4.733352 5.064634 5.330424 5.079036 3.411341 2.513576 1.403478 8.429680 7.258340 2.428637 0.000000 4.363858 1.384820 3.659986 6.309349 1.214461 4.708976 1.402505 5.217697 3.469921 2.458621 5.848939 5.300188 4.789779 4.661388 3.196069 2.419101 3.835242 5.803131 0.000000 7.837819 3.664801 7.741043 9.991044 4.061075 8.860413 5.311692 9.167732 7.644058 6.468061 10.032003 9.048385 7.751934 7.647152 1.401912 2.514164 6.501330 8.904304 4.186445 0.000000 7.792389 2.819821 6.583403 9.863082 4.173838 7.982437 4.213321 8.513943 6.658609 5.592097 9.116374 8.793172 8.141661 8.086872 1.402077 2.517805 7.059376 9.285619 3.621586 2.428175 0.000000 4.485548 4.917261 5.308993 5.363896 3.937004 5.724364 5.227558 6.077221 5.205294 5.186446 6.159564 5.155266 3.797578 2.422562 6.396480 5.075732 1.397850 2.798278 4.439909 6.847407 7.430007 0.000000 4.499681 6.913326 5.850274 4.252715 5.764350 5.580093 6.602507 5.757083 5.639693 6.063019 5.574856 4.595680 3.796555 2.424227 8.649186 7.340443 2.800527 1.396499 6.216114 9.155476 9.566224 2.422989 0.000000 4.996354 6.100194 5.737931 5.269786 5.221689 5.981186 6.225406 6.359317 5.706530 6.003027 6.098269 5.348999 4.297938 2.798188 7.730264 6.359253 2.423548 2.422086 5.628753 8.224128 8.719776 1.398341 1.399403 0.000000 8.810692 4.793576 8.786579 11.026745 5.167976 9.840662 6.228193 10.073089 8.639667 7.369680 11.081281 10.036743 8.781957 8.830553 2.422407 3.797836 7.758054 10.133466 5.265168 1.397892 2.797683 8.192879 10.465392 9.579055 0.000000 8.765979 4.183815 7.785997 10.906902 5.253727 9.056371 5.321665 9.478934 7.780154 6.612251 10.258381 9.803440 9.122843 9.209700 2.423469 3.800556 8.227513 10.466138 4.826647 2.800245 1.396987 8.682700 10.823220 10.004989 2.422141 0.000000 9.238765 5.003363 8.808411 11.453638 5.681242 9.931231 6.234440 10.217671 8.702070 7.435190 11.186231 10.386528 9.418315 9.547977 2.798429 4.300834 8.538900 10.855040 5.534049 2.424295 2.422442 9.021518 11.233986 10.392595 1.398625 1.398890 0.000000 2.465854 6.205351 3.951110 3.257423 4.961937 2.140834 4.085991 1.115406 2.761145 2.632757 3.419999 2.183119 3.921120 4.769589 7.919935 7.362557 5.406762 5.402643 4.948964 8.701156 8.002959 6.497607 6.493993 6.980127 9.489924 8.850924 9.560512 0.000000 3.253322 7.492649 4.388731 2.662214 6.360054 2.127882 5.428933 1.119156 3.413546 3.976958 2.618778 2.159970 4.555396 5.204625 9.427612 8.699424 6.097143 5.379284 6.312982 10.263832 9.545896 7.013313 6.400482 7.150354 11.139692 10.478962 11.240995 1.786694 0.000000 2.071416 3.869060 3.174223 4.035058 2.439861 2.824572 2.154099 2.833904 2.197816 1.129883 4.192589 2.910990 3.049232 3.473738 5.571784 4.894685 3.484819 4.541479 2.532791 6.341061 5.894438 4.563876 5.412102 5.423885 7.286303 6.897936 7.536510 2.550177 3.941190 0.000000 3.408418 4.320623 3.119370 5.001806 3.597837 2.819494 2.104474 2.951760 2.185920 1.117088 4.252207 3.808765 4.659466 5.213976 5.953759 5.554732 5.253141 6.159545 3.208446 6.875037 5.847132 6.233435 7.012547 7.047846 7.605460 6.688649 7.523779 2.278867 3.836108 1.798931 0.000000 4.015444 7.167856 3.497231 2.960394 6.471336 2.150047 5.578833 2.744394 3.186120 4.462382 1.103432 2.961037 4.903129 4.704144 9.441860 8.356963 5.426389 4.361747 6.278989 10.404425 9.714360 5.811180 4.835256 5.548305 11.513358 10.891868 11.738238 3.820565 2.792806 4.523292 4.940506 0.000000 4.877437 7.547950 3.509504 4.124012 7.105048 2.131251 5.677249 2.845118 3.241470 4.555608 1.101869 3.829516 6.073258 6.135556 9.813606 8.890497 6.761193 6.023692 6.701068 10.881030 9.831696 7.251250 6.571103 7.167404 11.866890 10.911578 11.882791 3.669441 2.551194 4.955210 4.697348 1.798694 0.000000 4.836336 6.378858 2.285963 4.485567 6.258633 2.135298 4.867223 3.438869 2.552536 4.073597 1.109809 4.106844 5.847639 5.524646 8.760990 7.686575 5.847964 5.423514 5.741099 9.886583 8.860437 6.077522 5.672087 5.997760 10.974462 10.059382 11.054587 4.252360 3.691247 4.542021 4.586201 1.789891 1.787735 0.000000 1.995284 5.708629 5.797440 3.768508 3.492525 4.962032 4.863695 4.322189 4.872106 4.139155 6.028091 3.249708 1.108156 2.192071 6.757024 6.104292 2.689427 3.431264 4.456467 6.975261 7.534850 4.070362 4.592898 4.847408 7.926281 8.417480 8.598662 4.227850 5.204989 3.009577 4.597351 5.814421 6.833362 6.578485 0.000000 2.097862 7.134325 6.263595 2.564989 5.076984 4.938468 6.055880 4.082966 5.314179 5.033776 5.683642 2.639064 1.104676 2.185840 8.451932 7.661559 3.405572 2.705490 5.881634 8.742966 9.200286 4.570146 4.076114 4.837503 9.732414 10.139892 10.388612 4.322100 4.677008 3.996251 5.459328 5.191130 6.399144 6.395460 1.819233 0.000000 4.983977 2.363227 2.369525 6.527222 3.211467 3.942900 1.031884 4.847699 2.566517 2.125297 4.929473 5.471438 5.863911 5.763615 4.469555 3.817513 5.215935 6.647762 2.084882 5.724578 4.287352 5.684507 7.019050 6.585297 6.628040 5.436025 6.507633 4.630931 5.788102 3.014144 2.661445 5.661450 5.597884 4.638794 5.801782 6.883533 0.000000 7.288522 1.996327 5.832960 9.067471 3.678934 7.507737 4.247731 8.257520 6.179086 5.552574 8.340526 8.217705 7.339499 6.750375 2.177578 1.108690 5.477037 7.710701 3.216245 3.149043 2.972910 5.330578 7.603532 6.504796 4.372707 4.249657 4.817198 8.117945 9.339434 5.684309 6.309756 8.711010 9.259118 7.904082 6.969445 8.427706 4.231602 0.000000 6.069337 2.103101 5.785425 7.984142 2.379393 6.980264 3.910703 7.448450 5.793396 4.938228 7.960353 7.167948 5.906205 5.433319 2.189917 1.106900 4.155652 6.545072 2.544054 2.684075 3.430605 4.286288 6.624764 5.627222 4.068916 4.594138 4.849308 7.267119 8.565006 4.723624 5.710921 8.194613 8.924360 7.744230 5.402569 6.960731 4.325582 1.820767 0.000000 3.323702 3.959195 5.020497 5.017452 2.166818 5.194976 3.994884 5.256485 4.558249 3.940922 6.114215 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10.751492 10.242299 2.458679 3.846049 8.952750 11.207765 5.474256 2.828358 1.412897 8.734839 11.037248 9.856699 2.447898 0.000000 9.983407 5.104876 8.856541 11.849571 5.688478 9.950435 6.545675 10.209795 8.780935 7.557602 11.206564 10.748685 10.592400 10.258999 2.840536 4.354620 9.007004 11.351726 5.649437 2.451120 2.447893 8.987185 11.338204 10.222840 1.415131 1.414374 0.000000 2.404824 6.131021 3.963288 3.334277 4.734520 2.136589 4.004369 1.100293 2.716062 2.557361 3.410127 2.170448 3.921518 4.659362 7.787474 7.242660 4.921117 5.597490 4.812038 7.490031 8.897226 6.019120 6.592521 6.777116 8.360097 9.643423 9.401271 0.000000 3.178384 7.562895 4.404911 2.758296 6.379646 2.099748 5.338003 1.104204 3.358720 3.913753 2.586973 2.155127 4.526314 5.340787 9.418481 8.781095 5.967193 5.932163 6.325745 9.216559 10.473005 7.014155 6.994804 7.480144 10.095208 11.256175 11.083597 1.787767 0.000000 2.455605 3.969335 3.219249 3.919016 2.648941 2.773216 2.110189 2.755122 2.201101 1.104333 4.173464 2.889692 3.451450 3.406601 5.844316 5.037640 3.056045 4.440873 2.652725 5.797212 7.016698 3.894212 5.062602 4.833370 6.924653 7.975807 7.937211 2.431869 3.846396 0.000000 3.652872 4.161023 3.126165 4.972776 3.155596 2.836000 2.126937 2.938694 2.181760 1.111491 4.244385 3.833776 4.938835 5.143001 5.718568 5.314370 4.773561 6.179155 2.940147 5.521985 6.734142 5.550679 6.805993 6.530508 6.387609 7.462878 7.310323 2.243634 3.796935 1.776735 0.000000 4.345879 7.598926 3.569837 2.749437 7.086910 2.126833 5.512209 2.768981 3.191142 4.470920 1.104467 3.042075 5.248966 5.405552 9.887315 8.958996 6.096807 5.385134 6.668939 10.079028 10.805007 6.693337 6.066118 6.686567 11.137564 11.800570 11.956181 3.822443 2.772611 4.523588 4.948761 0.000000 5.076642 7.826484 3.559334 4.002707 7.378103 2.131497 5.614284 2.834736 3.212722 4.525796 1.106055 3.860927 6.299495 6.649894 9.942257 9.246842 7.162094 6.897198 6.891485 10.036091 10.763694 7.848073 7.620446 8.068237 10.922648 11.596812 11.672627 3.632724 2.493117 4.897865 4.653069 1.802729 0.000000 5.241295 6.794654 2.304078 4.250931 6.783349 2.099095 4.777568 3.429960 2.512117 4.047404 1.099964 4.166443 6.286531 6.215792 9.096849 8.255616 6.541372 6.306888 6.082501 9.428216 9.833062 6.929997 6.723585 7.024064 10.423023 10.792568 11.068051 4.205503 3.638354 4.509983 4.539768 1.802811 1.799918 0.000000 2.049440 6.933516 6.718154 3.790272 4.904870 5.396146 5.771776 4.433938 5.627837 4.908268 6.470340 3.282147 1.101146 2.187014 8.284962 7.423564 2.800124 3.360209 5.690715 7.929889 9.665237 4.162001 4.557749 4.879258 9.037688 10.595088 10.315717 4.285876 5.119943 3.828090 5.178889 6.210080 7.100840 7.177608 0.000000 2.134910 7.785413 6.579943 2.505576 6.074271 5.012059 6.346943 4.103252 5.561820 5.335595 5.728403 2.613126 1.103084 2.181419 9.498724 8.495728 3.465926 2.655677 6.580533 9.311825 10.819015 4.631938 4.064352 4.872218 10.474517 11.836498 11.682110 4.402168 4.594790 4.343335 5.754055 5.193762 6.364197 6.489710 1.814716 0.000000 5.300141 2.420941 2.173150 6.128662 3.253842 3.852218 1.026256 4.774841 2.466388 2.125570 4.804768 5.344612 6.172263 5.652149 4.675866 3.916823 4.938548 6.308665 2.092614 5.205266 5.388488 4.973918 6.346307 5.722353 6.270625 6.425773 6.816499 4.604018 5.713380 2.919524 2.805939 5.483261 5.533756 4.460696 6.622983 7.020180 0.000000 7.862102 2.051025 6.418664 9.266618 3.738300 7.883522 4.292425 8.438738 6.591957 5.639555 8.946533 8.507663 8.078246 7.143110 2.177570 1.101621 5.805426 7.809870 3.263448 3.440737 2.682458 5.151945 7.339650 6.052564 4.613527 4.081284 4.871138 8.060547 9.507287 5.779439 6.159394 9.404124 9.781953 8.629023 8.143637 9.104275 4.354750 0.000000 6.634642 2.117959 6.344819 8.340571 2.382764 7.302455 3.863670 7.555806 6.161068 4.926735 8.540156 7.496500 6.771086 5.992789 2.175916 1.104104 4.603765 6.882048 2.535325 2.721591 3.404688 4.249879 6.651444 5.439411 4.104773 4.588441 4.868606 7.062981 8.635412 4.806444 5.345986 8.932728 9.353199 8.446019 6.664128 7.843234 4.346318 1.813570 0.000000 3.043038 4.448446 5.537326 4.876512 2.638945 5.194215 3.879031 4.864980 4.736021 3.669402 6.435765 4.163016 2.760710 2.191138 5.837843 4.820181 1.096941 3.449240 3.400779 5.738659 7.190740 2.171033 3.926175 3.439624 7.015584 8.247799 8.173730 4.584412 5.891481 2.693307 4.225154 6.443609 7.268911 6.780730 2.688986 3.830007 4.725346 5.475448 4.053858 0.000000 3.734103 7.792900 6.517183 3.163642 6.656728 5.532751 6.623026 5.220737 5.869562 5.944613 5.914333 3.778113 2.743646 2.177360 9.789169 8.525333 3.442368 1.096101 6.881075 9.937917 11.002096 3.921424 2.180489 3.442673 11.248058 12.200216 12.313959 5.790154 5.815273 5.063059 6.716876 5.187244 6.789527 6.368327 3.641637 2.398646 7.049662 8.862536 7.934876 4.354713 0.000000 6.843753 3.360737 7.011709 8.884662 2.623910 7.592609 4.378650 7.576989 6.580177 5.114090 8.988882 7.804142 7.278839 7.004572 2.173579 2.738924 5.779334 8.193537 3.200274 1.096001 3.435530 5.990647 8.345072 7.349923 2.185372 3.924268 3.448300 6.778071 8.535379 5.112739 4.988929 9.539897 9.573912 9.067238 6.924949 8.376701 5.072097 3.768391 2.524747 4.852320 9.135616 0.000000 9.635992 3.459202 7.513602 11.079571 5.293538 9.184529 5.529334 9.827357 7.829052 6.924023 10.217642 10.206310 10.093312 9.327539 2.178396 2.747789 8.024618 10.080929 4.711182 3.440270 1.097110 7.525198 9.691508 8.450640 3.920095 2.178534 3.441707 9.328596 10.814506 7.348786 7.168228 10.870117 10.897682 9.812894 10.112162 11.143221 5.414012 2.453443 3.721254 7.547144 11.099117 4.339482 0.000000 5.148737 3.910902 5.935220 6.365829 3.420606 6.424244 4.332116 6.590103 5.634212 4.820610 7.436394 5.927921 4.711576 3.443034 5.409329 4.014632 2.171417 3.920961 3.637497 5.855046 6.549991 1.095480 3.443355 2.183319 7.260007 7.832909 8.142184 6.503072 7.666676 4.195056 5.666500 7.422331 8.434928 7.440645 4.891691 5.595070 4.803577 4.174681 3.309555 2.488852 5.016766 5.290385 6.586711 0.000000 5.606326 7.506986 6.884901 5.201835 7.011967 6.730948 6.915476 6.885530 6.642384 6.738155 7.022923 5.691560 4.717067 3.446337 9.542779 8.099161 3.924973 2.177417 7.012291 10.009334 10.597277 3.442350 1.095568 2.180123 11.406410 11.927149 12.297196 7.428425 7.638368 6.018269 7.727106 6.396221 8.058808 7.099177 5.484129 4.748920 7.120753 8.123132 7.581107 5.021717 2.509794 9.379516 10.471958 4.350846 0.000000 6.144127 5.795920 6.613066 6.507193 5.732140 7.115186 5.936748 7.450705 6.537857 6.272179 7.711179 6.546280 5.443533 3.931982 7.598675 6.105149 3.442886 3.441888 5.664679 8.241728 8.553862 2.181399 2.180065 1.095819 9.653004 9.922189 10.416864 7.719109 8.417080 5.674772 7.293851 7.415612 8.800784 7.600252 5.955476 5.948278 6.111171 5.947312 5.607439 4.342078 4.348609 7.761130 8.347515 2.516920 2.512220 0.000000 8.883189 5.376654 8.795048 10.963288 4.992495 9.384179 6.334832 9.332324 8.408463 7.005872 10.766281 9.796982 9.470629 9.384859 3.447536 4.720683 8.229296 10.629526 5.389205 2.176286 3.918850 8.506352 10.846620 9.866170 1.095864 3.441187 2.179966 8.401772 10.158544 7.193256 6.582969 11.453220 11.178085 10.843560 9.022034 10.542393 6.900121 5.571271 4.813678 7.247657 11.528807 2.517087 5.015958 7.796548 11.886275 10.257485 0.000000 11.174649 5.433059 9.192342 12.802397 6.785339 10.707456 7.173044 11.232486 9.411758 8.413949 11.804799 11.796516 11.770207 11.222574 3.449811 4.722346 9.932799 12.139894 6.398898 3.924168 2.178375 9.644973 11.908610 10.706435 3.441889 1.095814 2.180239 10.564484 12.132643 8.918699 8.353067 12.576080 12.324337 11.466509 11.648218 12.848526 7.147968 4.775632 5.534183 9.268926 13.135159 5.020070 2.507928 8.724684 12.760320 10.702428 4.347943 0.000000 10.860401 6.166905 9.746445 12.754623 6.672892 10.795503 7.501173 11.020926 9.660494 8.449753 12.048069 11.623786 11.511150 11.249650 3.936536 5.450621 10.019570 12.375212 6.663889 3.444199 3.441476 10.048360 12.400662 11.299864 2.182022 2.180588 1.096001 10.169385 11.847031 8.857324 8.109889 12.834442 12.450756 11.923770 11.193971 12.595050 7.764243 5.947042 5.944266 9.151675 13.322353 4.355359 4.347464 9.213938 13.369679 11.507108 2.512609 2.512201 0.000000 0.2827943 0.0926085 0.0808839 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= 298 298 300 300 300 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 17183 LenP2D= 51818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.06D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 298 298 298 298 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1258.85297205378 -1258.70176981513 0.151202238647 -1259.18207522377 -0.480305408636 -1259.24665405245 -0.064578828687 -1259.35229269692 -0.105638644467 -1259.35855964164 -0.006266944722 -1259.36052236470 -0.001962723059 -1259.36066953439 -0.000147169684 -1259.36068441976 -0.000014885371 -1259.36062783290 0.000056586853 -1259.36063395986 -0.000006126954 -1259.36063166325 0.000002296614 -1259.36063472325 -0.000003060008 -1259.36063482663 -0.000000103376 -1259.36063483101 -0.000000004380 -1259.36063483110 -0.000000000095 -1259.36063483122 -0.000000000111 -1259.36063483128 -0.000000000061 -1259.36063483 18 1.254510126378e+03 -7.821742393668e+03 2.867539418433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. -4.15950748e-02 -4.67202558e-01 3.68552164e-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 47 48 49 8 8 8 8 8 7 7 6 6 6 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 0.017218088 -0.010353866 0.000897632 0.000639812 -0.003679217 -0.016228513 0.022248799 0.025111912 -0.062193826 -0.069243174 0.020244751 0.001532512 -0.020854793 0.021458060 0.055083236 -0.005044447 0.004051968 0.000827718 -0.016961745 0.012202175 0.004519232 -0.003049512 -0.017039084 0.002807300 -0.023036348 -0.026113199 0.044822060 0.011089720 -0.004207210 0.019192667 0.004056535 0.000908169 -0.007265172 0.051119515 -0.031306097 -0.002122743 0.005538712 0.005290152 0.013220510 -0.001475359 -0.002401564 0.009882299 -0.006625659 0.007332003 0.000770476 -0.002362575 0.009190922 -0.009815116 0.011805253 -0.001147245 0.004913554 -0.010318744 -0.002443691 0.002786596 0.016258517 -0.041287924 -0.050548248 -0.001727853 0.003879175 0.001919310 -0.002281386 -0.004018103 -0.007360183 0.008083680 0.003565946 -0.003049490 -0.008535794 0.002749788 -0.004182386 -0.000849972 0.008266269 -0.007028630 0.004672301 0.004797739 0.008419951 0.003712130 -0.007666946 -0.004241262 0.008857767 -0.003584151 0.004625085 -0.004301440 0.006541854 -0.003662768 0.005992723 0.007294520 -0.002253157 0.008301373 -0.007193581 -0.013995617 -0.004991873 0.003198715 -0.001490247 -0.000780139 0.000184858 0.002741238 -0.001678614 -0.002273142 0.000833100 0.001326750 -0.002300252 0.007042100 -0.005105341 0.005511515 -0.000541501 -0.000366809 0.001390418 -0.000388673 0.001689420 0.003332429 0.004881902 0.001530528 0.003319533 0.005221217 0.003766953 0.000569988 -0.000213954 -0.000952979 -0.000129425 0.000283602 -0.000938165 -0.000265326 0.001453249 -0.003212237 0.004075759 0.001681078 -0.001172475 -0.001193335 -0.002072360 0.004167265 0.002430884 -0.001468139 -0.004352519 0.001582843 -0.001704653 -0.000259342 0.003972031 -0.003175830 0.001936302 0.001927916 0.004098167 0.002252042 -0.003919403 -0.001802651 0.004215111 -0.001859529 0.002349330 0.069243174 0.014311827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.38734342770 -1259.38736490639 -0.000021478690 -1259.38736470574 0.000000200652 -1259.38736500923 -0.000000303491 -1259.38736503530 -0.000000026066 -1259.38736504786 -0.000000012562 -1259.38736504832 -0.000000000460 -1259.38736504831 0.000000000007 -1259.38736504836 -0.000000000049 -1259.38736505 9 1.253328803941e+03 -7.710216239242e+03 2.812441511491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824049 -18.790683 -18.779944 -18.748093 -18.739731 -14.055696 -14.023270 -10.046647 -10.038016 -10.015170 -9.971789 -9.968762 -9.951513 -9.950975 -9.930327 -9.922822 -9.913490 -9.912253 -9.911772 -9.910876 -9.909087 -9.907773 -9.907116 -9.906540 -9.906238 -9.905099 -9.901758 -1.023353 -0.996423 -0.963244 -0.948118 -0.915603 -0.875317 -0.849979 -0.783802 -0.776318 -0.723149 -0.707178 -0.694593 -0.687266 -0.678500 -0.673054 -0.644144 -0.637949 -0.613277 -0.558713 -0.549977 -0.545974 -0.543139 -0.527343 -0.524290 -0.504414 -0.489721 -0.477408 -0.468734 -0.462295 -0.456210 -0.444610 -0.433738 -0.429380 -0.425782 -0.420670 -0.414633 -0.410448 -0.406985 -0.396702 -0.395840 -0.385650 -0.382376 -0.379396 -0.376231 -0.372826 -0.370667 -0.364224 -0.360221 -0.356943 -0.354431 -0.342872 -0.329024 -0.326996 -0.323696 -0.319378 -0.312552 -0.308529 -0.304077 -0.300091 -0.290915 -0.274910 -0.255941 -0.242358 -0.232163 -0.231853 -0.228418 -0.225187 -0.223705 -0.220465 -0.216875 -0.211929 -0.071415 -0.054064 -0.045992 -0.041891 -0.036774 -0.035226 -0.001536 0.041192 0.054961 0.070542 0.078145 0.079755 0.088366 0.090571 0.092428 0.098047 0.101337 0.107060 0.109186 0.110087 0.117017 0.130041 0.130715 0.132747 0.135236 0.139350 0.143413 0.146636 0.149089 0.153047 0.156928 0.159873 0.162443 0.166177 0.169417 0.176960 0.178300 0.186761 0.188254 0.195812 0.200066 0.205611 0.213873 0.224530 0.226137 0.231341 0.234389 0.236045 0.244207 0.255963 0.260303 0.264259 0.269457 0.270344 0.278185 0.279351 0.284760 0.288905 0.292449 0.295770 0.302921 0.306503 0.316374 0.318812 0.325827 0.328943 0.335445 0.338467 0.340638 0.345910 0.351667 0.353449 0.358576 0.363966 0.365683 0.369804 0.373680 0.380624 0.382299 0.386637 0.386964 0.394916 0.398303 0.400023 0.403623 0.407919 0.414103 0.419524 0.424010 0.430054 0.433100 0.437780 0.444793 0.452431 0.460521 0.463138 0.472331 0.474824 0.476602 0.493807 0.496213 0.500463 0.508127 0.514596 0.532048 0.536463 0.543275 0.564160 0.599604 0.607243 0.608618 0.610805 0.614401 0.622726 0.627352 0.631740 0.635930 0.651589 0.652059 0.665862 0.672785 0.686215 0.697228 0.722766 0.724830 0.736901 0.741828 0.760224 0.766779 0.787084 0.795691 0.806714 0.815989 0.822016 0.831526 0.840691 0.847157 0.854961 0.864632 0.865984 0.887654 0.897546 0.900513 0.913814 0.919390 0.925698 0.933666 0.941645 0.951125 0.967469 0.977464 0.984412 0.991225 1.006691 1.009188 1.029019 1.036651 1.069791 1.079693 1.089903 1.096628 1.106643 1.111271 1.116499 1.134758 1.141093 1.154398 1.162627 1.177080 1.185400 1.218466 1.235345 1.250859 1.264980 1.277907 1.326988 1.335040 1.340579 1.347237 1.383490 1.469045 1.487993 1.502552 1.545065 1.652873 1.665345 1.715525 1.727299 1.763267 22.296494 22.304796 22.367072 22.382542 22.424036 22.516788 22.523963 22.536512 22.554685 22.555149 22.585338 22.589066 22.601950 22.622335 22.651536 22.659179 22.672051 22.674495 22.775754 22.778170 31.486003 31.501403 41.490378 41.518518 41.535350 41.538374 41.564030 29.115582 29.116144 29.116966 29.117829 29.117726 22.046749 22.044907 15.957068 15.959296 15.957900 15.956430 15.957820 15.957918 15.956182 15.957014 15.955224 15.955430 15.955008 15.956073 15.956020 15.955620 15.954579 15.956279 15.955338 15.955795 15.955945 15.954773 2.488403 2.400029 2.411553 2.813819 2.749870 2.078398 2.103866 1.503821 1.503489 1.606910 1.590990 1.628277 1.671182 1.609132 1.607633 1.647542 1.688286 1.681637 1.676767 1.494202 1.442093 1.646761 1.506086 1.573903 1.585388 1.572071 1.373686 1.216130 1.202088 1.213193 1.513932 1.323719 1.550452 1.499888 1.425763 1.608805 1.466140 1.522581 1.399633 1.460484 1.429446 1.964194 1.509301 1.366216 1.238086 1.412557 1.516246 1.495403 1.422082 1.450956 1.942356 1.571939 1.197576 1.112069 1.667168 1.646550 1.471543 1.675472 1.490331 1.669059 2.270873 2.308999 2.226446 1.522412 1.587263 1.648207 1.159082 1.565816 1.935980 2.336193 1.994364 2.318485 1.576438 1.533109 1.410859 1.377741 2.105123 2.348140 2.042038 2.027574 1.463908 1.669762 1.422200 1.511563 1.505664 1.598748 1.319044 1.262567 1.504172 1.470313 1.589602 1.214000 1.278716 1.111530 1.385756 1.213204 1.217356 1.173770 1.320888 1.359735 1.450770 1.541971 1.553510 1.442693 1.291617 1.392826 1.566674 1.498050 1.502842 1.553481 1.636626 1.848621 1.571558 1.388517 1.114566 1.474094 1.644583 1.189357 1.638975 1.298294 1.559583 1.519807 1.318981 1.569079 1.360359 1.374025 1.537279 1.321173 1.738577 1.504677 1.677639 1.864550 1.460389 1.687819 1.650701 1.517116 1.854388 2.175985 1.887617 2.185416 1.814347 1.744366 1.865978 1.775927 1.820374 1.692533 1.742196 1.875080 1.858293 1.737288 1.750363 2.097269 1.753985 1.811333 1.868926 1.759016 1.833328 2.318806 1.617773 2.065015 1.960357 2.057522 1.959449 2.073183 2.331865 2.565187 2.013575 2.167939 1.923464 2.250628 2.110864 2.514758 2.290888 2.347864 2.191938 2.140607 2.108997 2.112034 2.274805 2.309683 2.201067 2.438472 2.451448 2.166788 2.744182 2.569548 2.410216 2.208795 2.471856 2.412241 2.021502 2.173813 2.339007 2.324707 2.657405 2.670437 2.568461 2.609779 2.582321 2.647119 2.618452 2.548761 2.511545 2.658639 2.664009 2.767188 2.730509 2.707815 2.768039 2.746807 2.733745 2.758783 2.819833 2.814672 2.929444 2.910837 2.930231 2.906776 2.934209 2.848884 2.837858 2.939008 2.936091 2.851454 2.932963 2.936873 2.913113 3.020028 2.814665 2.792078 2.744080 2.716036 2.828446 2.634088 2.673702 2.780679 2.781202 2.773400 2.826326 2.685870 2.670011 2.864440 2.880116 2.776691 2.932097 2.787958 2.806227 2.873416 2.897919 3.050394 3.010049 3.640780 2.982762 3.002514 3.647138 5.096978 5.115603 5.175234 5.180670 5.221790 57.408961 57.408707 57.406497 57.395740 57.402939 57.407466 57.409933 57.387607 57.406479 57.405674 57.396596 57.395581 57.398376 57.390327 57.388805 57.387344 57.396198 57.395313 57.381807 57.381556 80.072194 80.073216 105.849159 105.843140 105.844402 105.845254 105.844713 1.253328803941D+03 PT21139.100S 2018-04-21T08:42:58.000+02:00 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 47 48 49 O O O O O N N C C C 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 -0.254345 -0.283421 -0.252605 -0.197574 -0.270771 -0.145747 -0.356702 -0.497767 0.247043 -0.500499 -0.631550 0.300659 -0.498532 0.436356 0.456682 -0.454167 -0.389491 -0.357769 0.292506 -0.433799 -0.352077 -0.237327 -0.247207 -0.237624 -0.217787 -0.225002 -0.243753 0.249089 0.246267 0.329177 0.242551 0.248804 0.228822 0.279993 0.235813 0.239223 0.332690 0.236839 0.235163 0.296246 0.268599 0.238042 0.257913 0.230024 0.231537 0.232111 0.230167 0.230868 0.232332 0.00000 -14.05570 -14.02327 -10.04665 -10.03802 -10.01517 -9.97179 -9.96876 -9.95151 -9.95098 -9.93033 -9.92282 -9.91349 -9.91225 -9.91177 -9.91088 -9.90909 -9.90777 -9.90712 -9.90654 -9.90624 -9.90510 -9.90176 -1.02335 -0.99642 -0.96324 -0.94812 -0.91560 -0.87532 -0.84998 -0.78380 -0.77632 -0.72315 -0.70718 -0.69459 -0.68727 -0.67850 -0.67305 -0.64414 -0.63795 -0.61328 -0.55871 -0.54998 -0.54597 -0.54314 -0.52734 -0.52429 -0.50441 -0.48972 -0.47741 -0.46873 -0.46230 -0.45621 -0.44461 -0.43374 -0.42938 -0.42578 -0.42067 -0.41463 -0.41045 -0.40698 -0.39670 -0.39584 -0.38565 -0.38238 -0.37940 -0.37623 -0.37283 -0.37067 -0.36422 -0.36022 -0.35694 -0.35443 -0.34287 -0.32902 -0.32700 -0.32370 -0.31938 -0.31255 -0.30853 -0.30408 -0.30009 -0.29092 -0.27491 -0.25594 -0.24236 -0.23216 -0.23185 -0.22842 -0.22519 -0.22371 -0.22047 -0.21688 -0.21193 -0.07142 -0.05406 -0.04599 -0.04189 -0.03677 -0.03523 -0.00154 0.04119 0.05496 0.07054 0.07814 0.07976 0.08837 0.09057 0.09243 0.09805 0.10134 0.10706 0.10919 0.11009 0.11702 0.13004 0.13072 0.13275 0.13524 0.13935 0.14341 0.14664 0.14909 0.15305 0.15693 0.15987 0.16244 0.16618 0.16942 0.17696 0.17830 0.18676 0.18825 0.19581 0.20007 0.20561 0.21387 0.22453 0.22614 0.23134 0.23439 0.23604 0.24421 0.25596 0.26030 0.26426 0.26946 0.27034 0.27818 0.27935 0.28476 0.28890 0.29245 0.29577 0.30292 0.30650 0.31637 0.31881 0.32583 0.32894 0.33545 0.33847 0.34064 0.34591 0.35167 0.35345 0.35858 0.36397 0.36568 0.36980 0.37368 0.38062 0.38230 0.38664 0.38696 0.39492 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248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13246 0.85921 0.95557 0.89609 1.20224 1.04425 1.15517 0.40008 0.26197 0.35197 1.13241 0.85929 0.95049 0.89423 1.09330 1.15482 1.16421 0.30749 0.35247 0.37388 1.13252 0.85921 0.97041 0.86907 1.22871 1.09776 1.05168 0.43970 0.41028 0.23753 1.13254 0.85914 0.97755 0.85402 1.04341 1.22800 1.10216 0.23753 0.40716 0.38586 1.13249 0.85923 0.96629 0.86810 1.19548 1.16865 1.02501 0.44649 0.42347 0.24751 1.15920 0.83110 0.82170 0.68857 0.99644 1.14367 0.93287 0.13536 0.36658 0.05733 1.15907 0.83123 0.82131 0.69391 1.05186 1.07540 1.00994 0.26243 0.27970 0.18901 1.17425 0.81419 0.73055 0.71264 0.95008 0.90969 0.80433 0.16173 0.16087 0.07160 1.17454 0.81416 0.78962 0.22427 0.83780 0.76526 0.87642 0.08134 0.13992 0.05519 1.17422 0.81416 0.72666 0.68062 0.84061 0.92072 0.91001 0.10611 0.17113 0.10524 1.17424 0.81435 0.73347 0.71085 0.87644 0.93091 0.88555 0.15382 0.18645 0.15876 1.17467 0.81397 0.81158 0.22258 0.83206 0.84435 0.75349 0.07843 0.05118 0.11013 1.17442 0.81404 0.74531 0.70821 0.95790 0.70460 0.92478 0.21577 0.05618 0.17154 1.17438 0.81402 0.75568 0.37579 0.91887 0.83731 0.83700 -0.21992 0.04862 0.01785 1.17440 0.81404 0.75927 0.36515 0.88469 0.80409 0.89792 -0.11953 0.12484 -0.17927 1.17440 0.81407 0.74157 0.71505 0.83051 0.81580 0.94808 0.08491 0.13277 0.22269 1.17440 0.81401 0.75498 0.56511 0.92592 0.83898 0.84331 0.08550 0.15688 0.19294 1.17442 0.81404 0.75539 0.55229 0.93573 0.83942 0.82882 0.19984 0.14103 0.14961 1.17451 0.81435 0.80042 0.13814 0.80839 0.81549 0.84609 0.09815 0.10904 0.08429 1.17441 0.81403 0.75508 0.56328 0.92308 0.78291 0.90001 0.14193 0.19025 0.12483 1.17441 0.81406 0.75496 0.54479 0.89978 0.79591 0.90971 0.06124 0.23099 0.20281 1.17442 0.81413 0.75657 0.52628 0.93893 0.83418 0.83081 0.12490 0.11628 0.10999 1.17442 0.81416 0.75641 0.51863 0.92372 0.83987 0.84050 0.04265 0.14158 0.16948 1.17443 0.81415 0.75698 0.53749 0.91121 0.84532 0.84132 -0.01773 0.19097 0.18361 1.17442 0.81415 0.75591 0.52036 0.89565 0.79408 0.91380 -0.01326 0.21810 0.15536 1.17442 0.81416 0.75583 0.52002 0.91253 0.79107 0.90038 0.12000 0.18094 0.05642 1.17443 0.81417 0.75676 0.53061 0.91370 0.79267 0.89222 0.12398 0.21360 0.02187 0.51142 0.22780 0.50827 0.23752 0.50504 0.19301 0.50824 0.24625 0.50811 0.22871 0.51093 0.26491 0.50341 0.21624 0.51301 0.25058 0.50997 0.25283 0.47353 0.16196 0.51531 0.26518 0.50835 0.25641 0.51023 0.21141 0.51464 0.24155 0.51158 0.21755 0.51584 0.25121 0.51505 0.25243 0.51560 0.25538 0.51562 0.25357 0.51599 0.25774 0.51608 0.25764 0.51597 0.25575 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 47 48 49 O O O O O N N C C C 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 -0.259008 -0.282578 -0.296881 -0.227365 -0.332701 -0.132834 -0.373866 -0.489930 0.241480 -0.449486 -0.624816 0.307562 -0.472761 0.440405 0.474414 -0.479853 -0.352038 -0.390583 0.311137 -0.369813 -0.388666 -0.226495 -0.221409 -0.237768 -0.228557 -0.225770 -0.234009 0.260774 0.254214 0.301954 0.245509 0.263178 0.224162 0.280349 0.236411 0.237194 0.364515 0.219509 0.235236 0.278368 0.243816 0.270867 0.232947 0.232521 0.229023 0.230808 0.226271 0.226282 0.228280 0.00000 -3.87321308e-01 -3.36604539e-01 6.85553289e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9845 -0.8556 1.7425 2.1766 -144.5800 -142.3858 -159.5686 4.6687 -4.3876 -10.1391 4.2648 6.4590 -10.7238 4.6687 -4.3876 -10.1391 125.2261 -43.2307 68.5804 -46.9541 -21.2969 -2.0707 6.0462 11.8476 -9.3901 -16.4529 -12336.7918 -3324.2748 -1571.4634 -683.3543 -36.9143 -174.4720 -353.3462 10.3942 -282.2369 -2649.2063 -2229.1424 -846.8620 -190.7085 90.0223 -122.4355 0 -1259.387365 3.527E-9 1.241E-5 3.1707897,4.8021023,-7.972892,3.4710367,-3.2620789,-7.538142 C01 [X(C20H22N2O5)] -0.3873213 -0.3366045 0.6855533 @ -0.000031755 0.000025889 -0.000014995 -0.000025561 -0.000030601 -0.000009409 0.000002637 0.000006232 -0.000013326 0.000020003 0.000000621 -0.000007745 0.000001062 -0.000005002 -0.000002163 -0.000014044 0.000032164 0.000023767 -0.000006523 -0.000023301 -0.000002354 0.000030504 -0.000013121 -0.000048125 0.000001563 -0.000029700 0.000015771 -0.000004737 0.000018938 -0.000011350 0.000009849 0.000003553 0.000003327 -0.000020329 0.000006210 0.000049635 0.000027652 -0.000039969 -0.000009373 -0.000010138 0.000012323 -0.000006585 -0.000003248 0.000001127 -0.000010188 0.000035641 0.000009993 0.000025942 0.000000785 -0.000005544 0.000003866 0.000000539 0.000002070 -0.000001575 0.000005224 0.000027037 -0.000002486 0.000005218 -0.000014886 0.000024256 -0.000004414 0.000003292 -0.000001894 -0.000001540 0.000003140 -0.000008844 -0.000000982 0.000000461 0.000002232 0.000004425 -0.000001527 -0.000001115 -0.000006916 0.000006229 -0.000002180 0.000002423 -0.000001865 0.000009803 0.000004912 0.000001310 -0.000004847 0.000001559 0.000002630 0.000004791 -0.000013051 0.000009329 0.000005013 -0.000003102 -0.000002577 0.000009546 0.000000515 0.000000070 0.000004641 -0.000001198 -0.000004690 0.000004624 -0.000002216 -0.000004157 -0.000005201 -0.000001604 -0.000000720 0.000000245 -0.000001361 0.000002779 -0.000000402 -0.000003489 0.000005886 -0.000002576 -0.000002669 0.000000754 -0.000002777 -0.000000499 -0.000000741 -0.000008652 -0.000000812 -0.000000983 0.000000745 0.000002994 0.000000963 0.000000138 0.000002115 0.000001449 -0.000000879 0.000001799 0.000004427 -0.000006972 -0.000002450 -0.000005633 -0.000000360 0.000001259 0.000000083 0.000002458 0.000003513 0.000001208 -0.000004262 -0.000000118 0.000001917 -0.000002964 -0.000000813 -0.000001204 0.000001387 -0.000001384 -0.000002780 -0.000000015 -0.000001239 -0.000003082 0.000001428 348.2243999999997 AuxInfo=1/0/N:11,24,27,22,23,25,26,17,18,20,21,10,8,13,16,14,15,9,12,19,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:49OOO1O1O1NNCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s6;s7s9;s6;s1s4s8;s1;s13;;s2s15;s14;s14;s2s5s7;s15;s15;s17;s18;s22s23;s20;s21;s25s26;s8;s8;s10;s10;s11;s11;s11;s13;s13;s7;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000297843 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2243999999997 0 1 AuxInfo=1/0/N:11,24,27,22,23,25,26,17,18,20,21,10,8,13,16,14,15,9,12,19,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:49OOO1O1O1NNCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s6;s7s9;s6;s1s4s8;s1;s13;;s2s15;s14;s14;s2s5s7;s15;s15;s17;s18;s22s23;s20;s21;s25s26;s8;s8;s10;s10;s11;s11;s11;s13;s13;s7;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2012.inp" -scrdir="/scratch/" chk=000297843-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 000297843 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 16 16 16 16 16 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000044 0.087105 0.024726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.946012e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2385.0586006576 314 736 314 98 98 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 49 49 49 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 0 0 0 348.2243999999997 AuxInfo=1/0/N:11,24,27,22,23,25,26,17,18,20,21,10,8,13,16,14,15,9,12,19,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:49OOO1O1O1NNCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s6;s7s9;s6;s1s4s8;s1;s13;;s2s15;s14;s14;s2s5s7;s15;s15;s17;s18;s22s23;s20;s21;s25s26;s8;s8;s10;s10;s11;s11;s11;s13;s13;s7;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264283 0.000000 4.967154 4.552735 0.000000 2.341931 7.623934 4.980047 0.000000 4.522402 2.367090 4.887084 6.385147 0.000000 3.381607 5.938348 2.331156 3.112225 5.289406 0.000000 4.560305 2.271410 2.653798 5.719689 2.344601 3.705979 0.000000 2.398532 6.522658 3.688684 2.482509 5.328794 1.475996 4.332529 0.000000 3.799484 4.632200 1.271497 4.065590 4.326881 1.388186 2.425084 2.519286 0.000000 3.382771 3.657662 2.445189 4.518794 2.878192 2.502239 1.456894 2.903754 1.541841 0.000000 4.483303 7.052460 2.809646 3.407880 6.662988 1.478194 4.895273 2.518241 2.478243 3.875748 0.000000 1.390307 6.779660 4.442138 1.250935 5.387924 2.492409 4.813504 1.539424 3.333377 3.511054 3.299986 0.000000 1.516909 6.770176 6.007039 2.818933 4.988877 4.655141 5.430208 3.819005 4.970037 4.507582 5.601523 2.482284 0.000000 2.490169 6.041391 5.679996 3.398428 4.600516 4.874815 5.014517 4.472553 4.875055 4.433765 5.764190 3.225543 1.511551 0.000000 7.968442 2.495683 6.838205 9.691076 3.465541 8.050051 4.389616 8.416228 6.803715 5.596265 9.279530 8.718273 8.411920 7.823849 0.000000 7.128456 1.499981 6.038721 8.702389 2.785679 7.291304 3.646124 7.721553 6.038052 4.915357 8.465166 7.844610 7.434637 6.658882 1.514085 0.000000 3.127664 4.860518 5.493605 4.493079 3.457049 5.174360 4.246691 4.959392 4.794445 4.029484 6.241387 4.040115 2.541697 1.420106 6.509877 5.322012 0.000000 3.532423 6.830315 6.070317 3.535187 5.743445 5.373178 5.853945 5.165780 5.457919 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9.738410 2.448504 0.000000 5.084573 5.595017 6.118857 5.536885 5.147548 6.327842 5.415945 6.520487 5.861522 5.545844 7.003814 5.541391 4.347714 2.836164 7.457189 6.011900 2.450510 2.448660 5.204108 7.942380 8.532396 1.415322 1.413996 0.000000 8.813427 4.573462 8.276113 10.792319 4.616825 9.108402 5.809582 9.212867 8.022203 6.674066 10.445433 9.668901 9.385050 9.141498 2.456245 3.844083 7.919498 10.306935 4.822685 1.412365 2.822989 8.040291 10.401696 9.349014 0.000000 10.176779 4.611663 8.516441 11.878526 5.762905 9.896704 6.335217 10.338764 8.627492 7.535069 11.059814 10.854099 10.751491 10.242299 2.458678 3.846050 8.952750 11.207765 5.474256 2.828358 1.412898 8.734840 11.037249 9.856699 2.447899 0.000000 9.983408 5.104876 8.856541 11.849571 5.688478 9.950435 6.545676 10.209795 8.780935 7.557602 11.206564 10.748684 10.592400 10.258999 2.840535 4.354620 9.007005 11.351727 5.649437 2.451120 2.447893 8.987185 11.338204 10.222839 1.415132 1.414373 0.000000 2.404825 6.131021 3.963288 3.334277 4.734519 2.136589 4.004369 1.100293 2.716062 2.557362 3.410127 2.170449 3.921518 4.659363 7.787475 7.242660 4.921117 5.597490 4.812038 7.490031 8.897226 6.019120 6.592521 6.777115 8.360097 9.643423 9.401271 0.000000 3.178385 7.562895 4.404910 2.758296 6.379645 2.099748 5.338003 1.104204 3.358719 3.913753 2.586973 2.155128 4.526315 5.340788 9.418481 8.781094 5.967193 5.932163 6.325745 9.216558 10.473004 7.014155 6.994804 7.480144 10.095207 11.256175 11.083597 1.787767 0.000000 2.455606 3.969335 3.219249 3.919016 2.648941 2.773215 2.110189 2.755121 2.201101 1.104333 4.173463 2.889692 3.451450 3.406602 5.844317 5.037640 3.056044 4.440873 2.652725 5.797212 7.016698 3.894212 5.062602 4.833370 6.924654 7.975808 7.937212 2.431869 3.846395 0.000000 3.652873 4.161022 3.126166 4.972776 3.155596 2.835999 2.126937 2.938695 2.181760 1.111492 4.244385 3.833776 4.938835 5.143002 5.718568 5.314369 4.773561 6.179155 2.940147 5.521985 6.734141 5.550679 6.805993 6.530508 6.387609 7.462878 7.310322 2.243634 3.796935 1.776735 0.000000 4.345880 7.598927 3.569837 2.749437 7.086910 2.126834 5.512209 2.768981 3.191142 4.470921 1.104466 3.042075 5.248967 5.405553 9.887316 8.958996 6.096808 5.385134 6.668940 10.079028 10.805007 6.693337 6.066118 6.686567 11.137564 11.800570 11.956182 3.822443 2.772611 4.523588 4.948762 0.000000 5.076642 7.826484 3.559334 4.002707 7.378103 2.131498 5.614284 2.834735 3.212721 4.525796 1.106055 3.860927 6.299495 6.649894 9.942257 9.246842 7.162093 6.897197 6.891485 10.036091 10.763694 7.848072 7.620445 8.068237 10.922648 11.596812 11.672627 3.632724 2.493117 4.897864 4.653069 1.802728 0.000000 5.241296 6.794654 2.304077 4.250931 6.783348 2.099096 4.777568 3.429960 2.512118 4.047404 1.099964 4.166443 6.286531 6.215793 9.096849 8.255616 6.541372 6.306888 6.082501 9.428216 9.833062 6.929997 6.723585 7.024064 10.423023 10.792568 11.068051 4.205503 3.638354 4.509982 4.539768 1.802811 1.799918 0.000000 2.049440 6.933516 6.718155 3.790272 4.904870 5.396146 5.771776 4.433938 5.627837 4.908268 6.470340 3.282147 1.101146 2.187014 8.284962 7.423563 2.800123 3.360209 5.690715 7.929888 9.665237 4.162001 4.557749 4.879257 9.037687 10.595088 10.315717 4.285876 5.119944 3.828090 5.178889 6.210080 7.100839 7.177608 0.000000 2.134909 7.785412 6.579943 2.505575 6.074270 5.012059 6.346942 4.103252 5.561819 5.335595 5.728403 2.613125 1.103083 2.181419 9.498724 8.495727 3.465925 2.655676 6.580532 9.311824 10.819014 4.631937 4.064352 4.872217 10.474516 11.836497 11.682110 4.402168 4.594790 4.343334 5.754055 5.193763 6.364197 6.489710 1.814716 0.000000 5.300142 2.420941 2.173150 6.128662 3.253841 3.852218 1.026256 4.774841 2.466389 2.125570 4.804768 5.344611 6.172263 5.652149 4.675867 3.916823 4.938548 6.308665 2.092614 5.205266 5.388488 4.973918 6.346307 5.722353 6.270625 6.425774 6.816499 4.604018 5.713380 2.919524 2.805939 5.483262 5.533756 4.460696 6.622983 7.020180 0.000000 7.862102 2.051025 6.418664 9.266618 3.738300 7.883521 4.292425 8.438737 6.591958 5.639554 8.946533 8.507663 8.078246 7.143110 2.177570 1.101621 5.805426 7.809871 3.263448 3.440737 2.682458 5.151945 7.339650 6.052563 4.613527 4.081284 4.871138 8.060547 9.507286 5.779439 6.159394 9.404125 9.781953 8.629023 8.143636 9.104274 4.354750 0.000000 6.634642 2.117960 6.344820 8.340571 2.382765 7.302454 3.863671 7.555807 6.161069 4.926735 8.540156 7.496500 6.771086 5.992790 2.175916 1.104104 4.603765 6.882048 2.535326 2.721591 3.404688 4.249879 6.651444 5.439411 4.104773 4.588441 4.868606 7.062982 8.635412 4.806445 5.345987 8.932729 9.353199 8.446020 6.664129 7.843234 4.346318 1.813570 0.000000 3.043037 4.448446 5.537326 4.876512 2.638946 5.194213 3.879031 4.864979 4.736021 3.669402 6.435764 4.163015 2.760709 2.191138 5.837844 4.820181 1.096941 3.449240 3.400778 5.738659 7.190741 2.171033 3.926175 3.439624 7.015584 8.247800 8.173731 4.584412 5.891480 2.693306 4.225154 6.443609 7.268910 6.780730 2.688986 3.830006 4.725346 5.475448 4.053859 0.000000 3.734102 7.792900 6.517183 3.163642 6.656727 5.532750 6.623026 5.220737 5.869562 5.944613 5.914332 3.778113 2.743646 2.177359 9.789169 8.525332 3.442368 1.096101 6.881075 9.937916 11.002096 3.921424 2.180488 3.442673 11.248058 12.200216 12.313958 5.790154 5.815273 5.063059 6.716876 5.187244 6.789526 6.368327 3.641637 2.398645 7.049661 8.862535 7.934876 4.354713 0.000000 6.843754 3.360737 7.011710 8.884662 2.623910 7.592608 4.378650 7.576990 6.580178 5.114090 8.988882 7.804142 7.278838 7.004572 2.173579 2.738924 5.779334 8.193537 3.200274 1.096001 3.435531 5.990647 8.345073 7.349923 2.185372 3.924268 3.448300 6.778071 8.535379 5.112739 4.988929 9.539898 9.573912 9.067238 6.924949 8.376700 5.072098 3.768391 2.524748 4.852321 9.135616 0.000000 9.635991 3.459201 7.513602 11.079570 5.293537 9.184528 5.529334 9.827356 7.829052 6.924022 10.217642 10.206309 10.093311 9.327539 2.178395 2.747789 8.024618 10.080929 4.711182 3.440269 1.097109 7.525198 9.691508 8.450639 3.920096 2.178534 3.441707 9.328595 10.814506 7.348786 7.168228 10.870117 10.897681 9.812894 10.112161 11.143220 5.414012 2.453443 3.721253 7.547144 11.099116 4.339482 0.000000 5.148737 3.910902 5.935220 6.365828 3.420606 6.424243 4.332115 6.590102 5.634212 4.820610 7.436394 5.927920 4.711576 3.443035 5.409329 4.014631 2.171417 3.920961 3.637496 5.855045 6.549991 1.095481 3.443355 2.183319 7.260007 7.832909 8.142184 6.503072 7.666676 4.195055 5.666500 7.422332 8.434927 7.440645 4.891691 5.595069 4.803576 4.174680 3.309555 2.488852 5.016766 5.290385 6.586710 0.000000 5.606326 7.506986 6.884902 5.201835 7.011967 6.730948 6.915476 6.885529 6.642384 6.738155 7.022923 5.691560 4.717066 3.446337 9.542779 8.099161 3.924973 2.177417 7.012291 10.009334 10.597277 3.442350 1.095567 2.180123 11.406410 11.927149 12.297196 7.428425 7.638368 6.018268 7.727106 6.396222 8.058807 7.099178 5.484129 4.748919 7.120754 8.123132 7.581107 5.021717 2.509793 9.379516 10.471958 4.350847 0.000000 6.144127 5.795920 6.613067 6.507193 5.732140 7.115185 5.936748 7.450705 6.537858 6.272178 7.711179 6.546280 5.443533 3.931983 7.598675 6.105148 3.442886 3.441888 5.664679 8.241728 8.553862 2.181400 2.180066 1.095820 9.653004 9.922189 10.416864 7.719110 8.417081 5.674772 7.293851 7.415613 8.800783 7.600253 5.955477 5.948278 6.111171 5.947312 5.607439 4.342079 4.348610 7.761130 8.347514 2.516920 2.512220 0.000000 8.883189 5.376653 8.795048 10.963287 4.992495 9.384178 6.334832 9.332324 8.408463 7.005871 10.766281 9.796982 9.470628 9.384858 3.447535 4.720683 8.229296 10.629525 5.389205 2.176286 3.918850 8.506351 10.846620 9.866169 1.095864 3.441187 2.179967 8.401772 10.158543 7.193256 6.582968 11.453219 11.178084 10.843560 9.022034 10.542392 6.900121 5.571271 4.813679 7.247657 11.528806 2.517086 5.015957 7.796548 11.886275 10.257485 0.000000 11.174649 5.433059 9.192342 12.802396 6.785339 10.707455 7.173045 11.232486 9.411758 8.413948 11.804799 11.796515 11.770206 11.222575 3.449811 4.722346 9.932799 12.139895 6.398898 3.924168 2.178376 9.644973 11.908611 10.706435 3.441889 1.095814 2.180238 10.564484 12.132642 8.918699 8.353067 12.576080 12.324337 11.466509 11.648217 12.848526 7.147968 4.775632 5.534182 9.268927 13.135159 5.020070 2.507928 8.724683 12.760320 10.702428 4.347943 0.000000 10.860401 6.166905 9.746445 12.754623 6.672892 10.795502 7.501173 11.020925 9.660493 8.449752 12.048069 11.623785 11.511150 11.249650 3.936536 5.450621 10.019570 12.375212 6.663889 3.444199 3.441476 10.048359 12.400661 11.299863 2.182022 2.180587 1.096001 10.169384 11.847030 8.857324 8.109888 12.834442 12.450756 11.923769 11.193970 12.595049 7.764243 5.947041 5.944266 9.151675 13.322353 4.355358 4.347463 9.213938 13.369678 11.507107 2.512609 2.512200 0.000000 C20H22N2O5 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 0 0 0 348.2243999999997 AuxInfo=1/0/N:11,24,27,22,23,25,26,17,18,20,21,10,8,13,16,14,15,9,12,19,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:49OOO1O1O1NNCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s6;s7s9;s6;s1s4s8;s1;s13;;s2s15;s14;s14;s2s5s7;s15;s15;s17;s18;s22s23;s20;s21;s25s26;s8;s8;s10;s10;s11;s11;s11;s13;s13;s7;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2827943 0.0926085 0.0808839 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= 21321 NPrTT= 109444 LenC2= 17183 LenP2D= 51818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.06D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 298 298 298 298 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1258.87995060013 -1258.58811602437 0.291834575753 -1259.18919684840 -0.601080824021 -1259.25583249243 -0.066635644034 -1259.37047118083 -0.114638688397 -1259.38305159221 -0.012580411388 -1259.38700622139 -0.003954629175 -1259.38722514612 -0.000218924730 -1259.38725821472 -0.000033068598 -1259.38731791365 -0.000059698928 -1259.38731833775 -0.000000424100 -1259.38731682739 0.000001510351 -1259.38732308238 -0.000006254985 -1259.38732328872 -0.000000206343 -1259.38732329691 -0.000000008190 -1259.38732329753 -0.000000000618 -1259.38732329757 -0.000000000042 -1259.38732329762 -0.000000000048 -1259.38732330 18 1.253328973558e+03 -7.710216591478e+03 2.812441693964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 4.64D+02 6.22D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.98D+02 4.14D+00. 147 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 7.41D-01 6.14D-02. 147 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 3.23D-04 1.26D-03. 107 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 3.99D-08 1.43D-05. 10 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 3.62D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.80D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 708 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.340 2.665 193.886 -5.087 -19.389 220.232 504.624 -8.683 302.435 -15.542 -42.339 478.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8038.300S 2018-04-21T09:16:39.000+02:00 -18.82403 -18.79067 -18.77996 -18.74807 -18.73972 -14.05569 -14.02327 -10.04664 -10.03801 -10.01515 -9.97178 -9.96876 -9.95152 -9.95097 -9.93033 -9.92282 -9.91351 -9.91226 -9.91178 -9.91089 -9.90909 -9.90777 -9.90712 -9.90654 -9.90624 -9.90510 -9.90177 -1.02335 -0.99642 -0.96323 -0.94812 -0.91560 -0.87531 -0.84998 -0.78380 -0.77632 -0.72315 -0.70718 -0.69459 -0.68726 -0.67851 -0.67306 -0.64414 -0.63795 -0.61328 -0.55871 -0.54998 -0.54598 -0.54314 -0.52734 -0.52429 -0.50441 -0.48972 -0.47741 -0.46873 -0.46229 -0.45621 -0.44460 -0.43374 -0.42938 -0.42578 -0.42067 -0.41463 -0.41045 -0.40699 -0.39670 -0.39584 -0.38565 -0.38237 -0.37940 -0.37623 -0.37283 -0.37067 -0.36422 -0.36022 -0.35694 -0.35443 -0.34286 -0.32902 -0.32699 -0.32370 -0.31938 -0.31256 -0.30853 -0.30408 -0.30010 -0.29092 -0.27491 -0.25595 -0.24235 -0.23217 -0.23185 -0.22842 -0.22519 -0.22371 -0.22046 -0.21687 -0.21193 -0.07142 -0.05407 -0.04599 -0.04190 -0.03678 -0.03522 -0.00153 0.04119 0.05497 0.07054 0.07815 0.07978 0.08837 0.09058 0.09244 0.09805 0.10134 0.10706 0.10919 0.11009 0.11701 0.13004 0.13071 0.13275 0.13523 0.13934 0.14340 0.14663 0.14909 0.15304 0.15693 0.15987 0.16244 0.16618 0.16941 0.17695 0.17829 0.18676 0.18825 0.19581 0.20005 0.20559 0.21385 0.22453 0.22613 0.23133 0.23438 0.23606 0.24421 0.25594 0.26030 0.26426 0.26944 0.27034 0.27819 0.27933 0.28476 0.28890 0.29242 0.29576 0.30292 0.30647 0.31637 0.31881 0.32582 0.32895 0.33546 0.33849 0.34065 0.34592 0.35167 0.35347 0.35859 0.36398 0.36569 0.36982 0.37367 0.38062 0.38230 0.38664 0.38698 0.39501 0.39831 0.40003 0.40362 0.40791 0.41417 0.41961 0.42403 0.43008 0.43315 0.43779 0.44479 0.45245 0.46056 0.46315 0.47234 0.47484 0.47663 0.49383 0.49625 0.50053 0.50816 0.51460 0.53205 0.53646 0.54328 0.56415 0.59961 0.60725 0.60862 0.61081 0.61440 0.62273 0.62735 0.63176 0.63593 0.65159 0.65207 0.66588 0.67285 0.68623 0.69723 0.72277 0.72483 0.73689 0.74182 0.76023 0.76673 0.78707 0.79567 0.80665 0.81599 0.82202 0.83153 0.84071 0.84714 0.85498 0.86464 0.86598 0.88765 0.89754 0.90050 0.91381 0.91939 0.92570 0.93368 0.94164 0.95112 0.96746 0.97745 0.98440 0.99123 1.00666 1.00915 1.02898 1.03664 1.06978 1.07970 1.08990 1.09662 1.10665 1.11127 1.11650 1.13476 1.14109 1.15439 1.16263 1.17708 1.18539 1.21848 1.23537 1.25087 1.26499 1.27790 1.32698 1.33504 1.34058 1.34725 1.38350 1.46904 1.48802 1.50255 1.54507 1.65289 1.66534 1.71553 1.72731 1.76328 22.29649 22.30479 22.36708 22.38255 22.42405 22.51678 22.52396 22.53651 22.55468 22.55514 22.58534 22.58907 22.60195 22.62233 22.65153 22.65917 22.67204 22.67449 22.77575 22.77816 31.48601 31.50140 41.49038 41.51851 41.53537 41.53839 41.56405 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 47 48 49 O O O O O N N C C C 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 -0.259056 -0.282619 -0.296998 -0.227374 -0.332755 -0.132933 -0.373759 -0.489907 0.241792 -0.449619 -0.624791 0.307694 -0.472695 0.440321 0.474225 -0.479868 -0.351954 -0.390564 0.311190 -0.369755 -0.388554 -0.226453 -0.221425 -0.237783 -0.228533 -0.225759 -0.233961 0.260732 0.254198 0.301952 0.245511 0.263170 0.224163 0.280322 0.236416 0.237173 0.364506 0.219517 0.235240 0.278316 0.243812 0.270848 0.232906 0.232492 0.229014 0.230794 0.226260 0.226289 0.228263 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 21 22 23 24 25 26 27 O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.259056 -0.282619 -0.296998 -0.227374 -0.332755 -0.132933 -0.009253 0.025023 0.241792 0.097844 0.142864 0.307694 0.000893 0.440321 0.474225 -0.025111 -0.073638 -0.146752 0.311190 -0.098907 -0.155648 0.006039 0.007589 -0.006989 -0.002273 0.000530 -0.005698 0.00000 -4.20335577e-01 -1.26161801e-01 7.34984404e-01 2.97340281e+02 2.66523295e+00 1.93885960e+02 -5.08650868e+00 -1.93888093e+01 2.20232391e+02 -9.9999 -4.6548 -0.0007 -0.0002 0.0005 3.3677 4.7822 11.8890 16.5481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.5081 11.7650 16.3901 24.6720 32.2411 34.6062 49.6195 50.2114 61.4704 77.0809 93.4892 100.7565 128.7475 147.1439 154.2030 174.8226 181.1599 193.4039 221.2143 231.4895 264.3544 276.3907 309.5511 317.1197 348.2029 356.9270 363.9051 402.4930 403.7142 404.6208 434.3677 479.0598 485.3643 534.6629 545.6736 554.9987 589.3282 604.2444 615.8639 617.7767 624.9845 644.3541 678.7568 698.1613 704.5633 705.1674 714.8623 748.2025 758.5950 784.3590 811.1043 815.4710 816.2510 857.4362 860.1681 880.2157 891.4285 931.6775 933.4475 943.6389 957.1985 976.5776 979.1063 981.9372 984.8946 987.6448 989.9316 990.2086 999.3511 1000.0423 1006.0421 1025.3241 1027.1424 1078.7705 1090.5456 1093.8392 1126.7856 1132.4763 1165.2672 1172.7115 1173.9366 1188.4785 1191.4217 1206.0775 1211.6451 1216.2700 1222.0658 1228.6607 1231.4299 1238.0315 1245.3955 1319.9486 1327.2553 1329.6290 1333.4630 1343.2489 1349.3890 1385.6009 1386.2492 1401.7229 1423.8455 1440.9768 1442.1582 1459.1316 1460.0320 1462.0527 1473.0998 1482.7613 1484.6240 1484.7519 1487.5754 1493.0229 1594.3450 1594.5134 1600.0560 1613.4864 1614.7537 1639.7001 1646.1020 2945.5092 2983.6634 3029.3399 3031.8476 3041.2997 3047.1213 3070.1352 3103.5537 3107.4633 3115.5787 3119.4624 3125.9422 3126.6433 3128.5304 3130.7017 3139.0331 3139.9538 3149.9931 3151.7440 3163.9216 3166.3358 3493.6619 4.9213 5.7357 4.9901 5.3506 4.5365 5.6620 4.0565 8.2503 5.3169 5.5140 7.4922 7.5971 4.3076 4.8432 1.0845 5.1591 3.4998 4.4430 4.7527 5.4438 5.2486 5.5982 5.7718 4.4898 2.1481 2.5857 4.5738 3.6420 2.8107 2.8311 2.2650 3.7894 3.5887 4.6610 4.1711 3.6256 5.3691 4.0190 6.3197 6.1940 4.8889 3.5202 1.3110 6.0497 2.0018 2.0936 4.1531 2.2899 2.1747 3.9873 5.3604 3.4802 3.7294 1.2500 1.2490 5.7189 5.5880 1.4444 1.5116 3.0682 2.8777 2.0174 1.8430 1.5240 1.5760 1.7430 4.6920 5.3938 1.3761 2.3726 1.4558 2.2015 2.2150 2.1050 1.5205 1.5379 1.3123 4.2099 2.9617 1.0541 1.0552 1.1243 1.1285 1.9619 2.0597 2.0227 2.8564 1.1316 1.4726 1.1642 2.0602 1.4331 1.2808 1.2588 1.2838 1.3387 1.2987 7.9598 7.7553 1.8432 1.4000 2.1133 2.1765 1.2092 1.1445 1.1087 1.7828 1.1497 2.2105 2.2489 1.1185 1.1670 6.0072 6.1062 6.6718 6.0712 6.0843 9.4404 9.2187 1.0691 1.0357 1.0587 1.0615 1.0581 1.0899 1.1014 1.1068 1.1026 1.1084 1.0861 1.0851 1.0874 1.0990 1.0885 1.0921 1.0927 1.0964 1.0966 1.1016 1.1016 1.0771 0.0000 0.0005 0.0008 0.0019 0.0028 0.0040 0.0059 0.0123 0.0118 0.0193 0.0386 0.0454 0.0421 0.0618 0.0152 0.0929 0.0677 0.0979 0.1370 0.1719 0.2161 0.2520 0.3259 0.2660 0.1535 0.1941 0.3569 0.3476 0.2699 0.2731 0.2518 0.5124 0.4981 0.7850 0.7318 0.6580 1.0987 0.8646 1.4123 1.3928 1.1251 0.8611 0.3559 1.7374 0.5855 0.6134 1.2504 0.7553 0.7373 1.4453 2.0778 1.3635 1.4640 0.5415 0.5445 2.6106 2.6163 0.7387 0.7760 1.6097 1.5535 1.1336 1.0410 0.8658 0.9007 1.0017 2.7090 3.1160 0.8097 1.3980 0.8682 1.3636 1.3769 1.4433 1.0654 1.0842 0.9817 3.1811 2.3695 0.8541 0.8568 0.9356 0.9438 1.6815 1.7816 1.7630 2.5133 1.0065 1.3157 1.0513 1.8827 1.4711 1.3294 1.3112 1.3449 1.4231 1.3932 9.0039 8.7808 2.1337 1.6722 2.5854 2.6671 1.5169 1.4375 1.3963 2.2794 1.4893 2.8706 2.9210 1.4583 1.5327 8.9967 9.1470 10.0639 9.3123 9.3470 14.9544 14.7176 5.4650 5.4323 5.7245 5.7492 5.7660 5.9622 6.1167 6.2810 6.2729 6.3391 6.2271 6.2469 6.2634 6.3376 6.2860 6.3403 6.3473 6.4098 6.4177 6.4974 6.5072 7.7461 0.5490 0.0549 0.2148 0.1978 0.2147 0.1106 0.0685 1.2124 0.8237 1.7412 4.6103 13.6565 1.5805 4.0753 0.1372 3.8669 5.6211 4.9252 17.9970 0.7841 6.9720 3.6592 9.0393 1.9784 4.6445 24.4051 11.8428 3.0657 0.1142 0.1288 3.2778 12.0378 17.6090 4.2092 7.7386 3.3565 23.6426 24.2139 0.2452 0.3892 16.6211 7.1092 121.3388 31.3363 66.3450 41.3096 10.6565 78.3838 35.5029 8.5070 3.3994 8.6134 10.2221 0.2097 1.1843 30.1445 90.3496 11.9674 10.3926 16.5279 95.9164 9.5764 36.6652 11.1077 7.1527 1.9491 2.4776 2.3017 1.8399 129.3821 13.9899 4.0245 3.4738 102.5040 13.1113 8.3726 0.9189 36.1963 326.0324 0.2369 0.7662 0.8570 2.2268 27.8963 46.8041 23.7969 24.3512 22.8108 16.1150 7.0487 24.4620 43.1685 14.8444 1.8361 8.3589 14.6384 3.9472 0.6752 2.4206 102.3822 101.3078 8.9572 9.9950 67.3076 15.0745 40.3470 303.6748 86.6306 16.9326 42.2746 77.8824 8.5617 2.5326 4.3069 230.4062 1.7121 0.7324 212.9678 187.4209 42.7664 46.8655 34.6246 19.0482 32.4458 2.0674 18.4507 7.0459 5.0383 4.2362 4.6942 1.2045 1.7609 0.8831 1.5096 19.0980 12.4168 27.5444 27.5651 25.7454 17.8349 129.8431 8 8 8 8 8 7 7 6 6 6 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 0.12 -0.02 0.00 0.00 0.02 0.04 -0.04 0.13 -0.06 -0.01 0.03 0.17 0.01 -0.05 0.05 -0.03 0.07 -0.04 0.02 -0.02 0.01 0.00 -0.01 -0.02 -0.02 0.06 -0.04 0.03 -0.05 0.00 -0.06 0.18 -0.07 0.03 0.00 0.07 0.16 -0.01 0.03 0.06 -0.03 -0.02 0.00 0.01 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