Gaussian 09 GINC-KIMIK2022 CBGUSER 000273225 EM64L-G09RevD.01 13-Mar-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 310.1962999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,14,15,11,8,9,10,12,7,16,13,6,5,3,1,4,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.1,21.1/rA:51OOO1OO1NCCCCCC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s8;s9;s2s3s7;s12;s12;s4s5s11;s14;s15;s2;s17s18;s1;s4;s19;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4239.inp" -scrdir="/scratch/" chk=000273225.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 000273225 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 16 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R51 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 10 21 13 19 13 16 22 16 7 8 9 10 13 25 11 26 27 12 28 29 30 31 16 32 33 14 15 17 34 18 35 20 36 20 37 23 38 39 40 41 42 43 24 44 45 46 47 48 49 50 51 1.4489 1.4398 1.367 1.4647 1.2092 1.3762 1.4627 1.2094 1.4879 1.4976 1.503 1.5433 1.5312 1.1366 1.5383 1.113 1.117 1.5106 1.1133 1.1185 1.1043 1.1026 1.5002 1.1138 1.1125 1.4019 1.4032 1.3978 1.0884 1.3969 1.0919 1.3986 1.0884 1.399 1.0883 1.514 1.1057 1.1043 1.0876 1.0973 1.0939 1.0939 1.5144 1.1052 1.1044 1.0974 1.1005 1.0965 1.0978 1.1008 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 13 16 7 7 8 6 6 6 10 10 13 6 6 6 11 11 26 6 6 6 12 12 28 1 1 1 7 7 30 8 8 8 16 16 32 9 9 14 2 2 3 12 12 17 12 12 18 4 4 5 14 14 20 15 15 20 2 2 2 23 23 38 17 17 18 1 1 1 41 41 42 4 4 4 24 24 44 19 19 19 46 46 47 22 22 22 49 49 50 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 19 22 8 9 9 10 13 25 13 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 16 32 33 32 33 33 14 15 15 3 7 7 17 34 34 18 35 35 5 11 11 20 36 36 20 37 37 23 38 39 38 39 39 18 40 40 41 42 43 42 43 43 24 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 113.3278 118.4198 118.2207 114.0299 110.883 111.3341 117.1245 107.5187 106.9914 108.9075 107.6318 108.3891 107.3991 113.4929 110.7018 110.1658 108.7695 106.2528 109.8798 108.5514 111.8488 109.575 110.3964 106.4996 103.1891 109.3896 109.2985 111.992 113.2216 109.52 110.8708 110.1881 111.2312 110.8201 109.4645 104.0762 120.4277 119.7276 119.8424 122.9867 108.0657 128.9288 119.9367 119.8435 120.2137 119.9727 119.7308 120.2918 122.0356 108.538 129.4113 120.1896 119.8423 119.9679 120.1549 119.8728 119.972 109.9422 100.6065 108.4397 113.3888 112.7613 110.9333 119.896 120.0527 120.0507 102.5205 110.6616 110.7106 110.6308 110.7119 111.2932 109.8193 100.8057 108.5429 113.2978 112.6486 110.9963 111.6001 111.1483 111.4154 107.3275 107.7267 107.4092 111.5297 111.1031 111.5579 107.0492 107.8604 107.5227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 21 21 21 10 10 10 19 19 13 13 13 22 22 16 16 16 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 13 13 13 25 25 25 6 6 10 10 25 25 6 6 6 26 26 26 27 27 27 6 6 28 28 29 29 8 8 32 32 33 33 9 9 15 15 9 9 14 14 12 12 34 34 12 12 35 35 14 14 36 36 15 15 37 37 2 2 2 38 38 38 39 39 39 4 4 4 44 44 44 45 45 45 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 10 10 10 21 21 21 13 13 19 19 19 16 16 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 7 30 31 41 42 43 3 7 23 38 39 5 11 24 44 45 10 13 25 10 13 25 11 26 27 11 26 27 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 2 3 2 3 2 3 16 32 33 16 32 33 16 32 33 14 15 14 15 14 15 4 5 4 5 4 5 17 34 17 34 18 35 18 35 20 36 20 36 20 37 20 37 18 40 18 40 17 40 17 40 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 -176.3521 -56.9965 62.9081 -179.8275 62.1719 -61.7105 1.6918 -179.7565 -77.282 162.8783 46.4165 -1.9844 179.3072 -77.3272 162.885 46.2202 -54.8182 68.1035 -175.6416 71.7969 -165.2814 -49.0265 -143.2564 94.7295 -24.6438 90.3639 -31.6502 -151.0235 71.1216 -169.067 -51.8528 -160.787 -40.9756 76.2386 -81.381 161.0777 36.6476 156.4128 38.8716 -85.5586 39.1056 -78.4356 157.1342 113.6127 -67.9489 -118.545 59.8933 -1.7197 176.7186 -167.1069 69.8351 -45.053 -43.0433 -166.1012 79.0106 73.0416 -50.0163 -164.9045 73.2427 -107.3057 -45.9435 133.508 -162.932 16.5196 -161.8828 19.5344 -39.1905 142.2267 75.0375 -103.5453 178.6086 -2.2917 -0.8424 178.2573 -178.4839 2.3017 0.9709 -178.2435 0.1231 179.9735 -178.9732 0.8772 -0.38 179.8211 178.83 -0.9689 0.4695 -179.796 -179.3807 0.3538 -0.3405 179.9249 179.4581 -0.2764 -51.0303 68.7463 -171.4975 60.7012 -179.5221 -59.766 -172.1702 -52.3936 67.3626 -50.5581 68.7887 -171.2461 61.2915 -179.3617 -59.3965 -171.6668 -52.32 67.6451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 16589 LenP2D= 49931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.45D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00178 0.00219 0.00278 0.00366 0.00512 0.00569 0.00578 0.00653 0.00794 0.00856 0.01028 0.01170 0.01372 0.01500 0.01714 0.02034 0.02079 0.02101 0.02107 0.02110 0.02112 0.02117 0.02129 0.02191 0.02233 0.03814 0.04207 0.04430 0.04747 0.04980 0.05041 0.05110 0.05130 0.05277 0.05443 0.05454 0.05507 0.05584 0.05638 0.05678 0.05691 0.05832 0.05849 0.05885 0.06400 0.07022 0.09106 0.09392 0.09993 0.10226 0.10495 0.11282 0.11588 0.11635 0.12702 0.13286 0.13677 0.13732 0.13766 0.13826 0.15558 0.15867 0.15982 0.15995 0.15997 0.16000 0.16001 0.16001 0.16005 0.16009 0.16028 0.16052 0.16072 0.16273 0.18798 0.19077 0.20841 0.21142 0.21864 0.21990 0.22021 0.22043 0.22219 0.23269 0.23460 0.23852 0.24154 0.24515 0.24920 0.24942 0.25003 0.25130 0.25520 0.25703 0.27319 0.28593 0.29354 0.29758 0.30479 0.30923 0.30999 0.31317 0.31786 0.32101 0.32219 0.32288 0.32331 0.32557 0.32604 0.32830 0.33074 0.33132 0.33206 0.33209 0.33264 0.33449 0.33538 0.33613 0.33904 0.33937 0.33964 0.34041 0.34105 0.34182 0.34363 0.34395 0.34663 0.34999 0.35009 0.35074 0.35087 0.36407 0.36674 0.38670 0.39112 0.41371 0.41620 0.41832 0.45053 0.45784 0.46241 0.46963 0.50570 0.52211 0.89263 1.00049 RFO step: Lambda=-1.97020789D-08. 1 2 3 0.00286877 0.00000715 0.00000000 0.00000447 0.00000007 0.00000007 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 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.76712 2.76425 2.62717 2.83281 2.37530 2.64491 2.82860 2.36990 2.80862 2.80156 2.81069 2.92347 2.89948 2.08421 2.91906 2.10159 2.08499 2.88384 2.09465 2.09975 2.10607 2.09840 2.86949 2.08509 2.09472 2.67935 2.67737 2.66810 2.07068 2.67211 2.07345 2.67462 2.07175 2.67166 2.07145 2.89322 2.08158 2.08667 2.07132 2.08106 2.09883 2.09848 2.89387 2.08219 2.08691 2.08564 2.08408 2.08983 2.08560 2.08403 2.09012 1.95513 2.03615 2.03408 2.02875 1.99156 1.99336 2.03303 1.88563 1.86735 1.90192 1.89141 1.87903 1.93764 1.95950 1.89528 1.91046 1.88809 1.87024 1.98526 1.86065 1.94025 1.89205 1.91387 1.86666 1.87375 1.92421 1.93150 1.91331 1.93704 1.88437 1.96010 1.92922 1.93069 1.90967 1.87901 1.85133 2.11393 2.09431 2.07420 2.15508 1.94175 2.18616 2.10435 2.06920 2.10943 2.10723 2.08326 2.09268 2.14907 1.92791 2.20614 2.09895 2.09180 2.09244 2.09540 2.09278 2.09498 1.93116 1.80503 1.89291 1.95790 1.94412 1.92708 2.08614 2.09898 2.09804 1.85739 1.94248 1.94401 1.90934 1.91073 1.89931 1.93001 1.80845 1.89601 1.95698 1.94208 1.92519 1.93527 1.93340 1.91474 1.90301 1.88844 1.88779 1.93543 1.93206 1.91616 1.90089 1.88967 1.88848 3.12962 -1.07026 1.01325 -3.13521 1.06912 -1.05382 0.01963 -3.10206 -1.51122 2.67219 0.62602 -0.00887 -3.13868 -1.51314 2.66995 0.62287 -0.85371 1.29259 -2.97184 1.52301 -2.61388 -0.59513 -2.51648 1.62184 -0.44287 1.39076 -0.75410 -2.81881 1.15600 -3.04292 -1.01456 -2.73472 -0.65045 1.37791 -1.11301 3.07990 0.99987 3.03236 0.94208 -1.13794 0.99235 -1.09793 3.10523 1.79116 -1.33011 -2.26782 0.89410 -0.21994 2.94198 -3.06145 1.08363 -0.96162 -0.88854 -3.02666 1.21128 1.14381 -0.99430 -3.03955 0.69421 -2.48926 -1.37212 1.72760 2.87891 -0.30455 -2.80206 0.35179 -0.65293 2.50092 1.35163 -1.77771 3.08752 -0.07585 -0.01267 3.10715 -3.08536 0.06195 0.01531 -3.12057 0.00146 3.14094 -3.11786 0.02162 -0.00672 -3.14094 3.12913 -0.00509 0.00732 3.14112 -3.13216 0.00164 -0.00471 -3.13851 3.12950 -0.00430 -0.97064 1.14476 -3.05552 1.03521 -3.13257 -1.04967 -3.07770 -0.96230 1.12061 -0.97560 1.13633 -3.06303 1.03321 -3.13805 -1.05422 -3.08443 -0.97250 1.11133 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00048 0.00051 0.00053 -0.00079 -0.00085 -0.00069 0.00010 0.00004 0.00021 0.00076 0.00088 0.00087 -0.00014 -0.00002 -0.00003 0.00043 0.00051 0.00048 0.00130 0.00138 0.00135 -0.00040 -0.00038 -0.00050 -0.00050 -0.00049 -0.00060 -0.00040 -0.00039 -0.00050 -0.00027 -0.00022 -0.00037 -0.00032 -0.00052 -0.00047 -0.00021 -0.00040 -0.00042 -0.00027 -0.00045 -0.00047 -0.00032 -0.00050 -0.00052 -0.00012 -0.00001 -0.00026 -0.00015 -0.00012 -0.00001 0.00222 0.00244 0.00229 0.00250 0.00251 0.00272 0.00020 0.00027 0.00009 0.00016 -0.00018 -0.00021 -0.00007 -0.00010 -0.00002 0.00001 -0.00009 -0.00006 -0.00002 0.00005 0.00001 0.00008 -0.00007 0.00003 -0.00010 -0.00001 0.00009 -0.00001 0.00002 -0.00008 0.00027 0.00023 0.00028 0.00028 0.00024 0.00029 0.00028 0.00024 0.00029 0.00037 0.00036 0.00040 0.00031 0.00031 0.00034 0.00035 0.00034 0.00038 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00004 0.00000 0.00008 0.00002 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00000 -0.00023 -0.00023 -0.00024 -0.00005 -0.00004 -0.00006 0.00010 0.00004 -0.00029 -0.00029 -0.00024 0.00009 0.00013 -0.00036 -0.00037 -0.00037 -0.00036 -0.00038 -0.00040 -0.00011 -0.00012 -0.00014 0.00047 0.00045 0.00045 0.00021 0.00019 0.00018 0.00000 0.00001 0.00002 0.00027 0.00028 0.00029 -0.00010 -0.00011 -0.00007 -0.00013 -0.00014 -0.00010 -0.00007 -0.00008 -0.00003 -0.00017 -0.00023 -0.00014 -0.00020 -0.00018 -0.00023 0.00076 0.00060 0.00052 0.00085 0.00070 0.00061 0.00074 0.00058 0.00050 -0.00013 -0.00014 -0.00016 -0.00017 -0.00011 -0.00012 0.00210 0.00214 0.00228 0.00233 0.00241 0.00245 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00006 -0.00001 0.00005 0.00003 -0.00003 0.00000 -0.00006 0.00007 -0.00001 0.00001 -0.00007 0.00003 -0.00007 0.00009 -0.00002 -0.00008 0.00003 0.00000 0.00011 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 0.00020 0.00019 0.00020 0.00020 0.00019 0.00020 0.00021 0.00020 0.00021 0.00004 0.00000 0.00008 0.00001 -0.00004 -0.00009 0.00006 0.00005 -0.00039 -0.00019 -0.00022 0.00013 0.00012 -0.00003 0.00020 0.00001 0.00001 0.00009 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00007 0.00002 -0.00002 0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00009 -0.00006 0.00031 0.00030 0.00028 -0.00012 0.00025 0.00013 -0.00014 -0.00007 -0.00004 0.00008 0.00009 0.00006 -0.00017 0.00000 -0.00007 0.00012 0.00009 0.00004 -0.00003 -0.00015 -0.00008 -0.00011 0.00001 0.00004 0.00008 -0.00007 0.00005 -0.00006 0.00009 -0.00040 0.00025 -0.00010 0.00024 0.00004 -0.00003 -0.00001 0.00002 -0.00007 0.00005 0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00002 0.00002 0.00012 -0.00014 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00005 -0.00003 -0.00001 0.00005 0.00001 -0.00005 0.00003 0.00006 -0.00003 -0.00001 0.00000 -0.00007 0.00006 0.00001 -0.00001 0.00001 0.00000 0.00058 0.00062 0.00071 -0.00088 -0.00088 -0.00090 -0.00013 -0.00013 0.00011 0.00011 0.00016 -0.00001 0.00024 0.00011 0.00014 0.00016 -0.00116 -0.00123 -0.00109 -0.00001 -0.00008 0.00007 0.00123 0.00133 0.00132 0.00006 0.00017 0.00016 0.00042 0.00052 0.00050 0.00157 0.00166 0.00164 -0.00050 -0.00049 -0.00056 -0.00063 -0.00063 -0.00070 -0.00047 -0.00046 -0.00053 -0.00044 -0.00045 -0.00051 -0.00052 -0.00070 -0.00070 0.00055 0.00021 0.00010 0.00059 0.00025 0.00015 0.00042 0.00008 -0.00002 -0.00025 -0.00015 -0.00042 -0.00032 -0.00023 -0.00013 0.00432 0.00457 0.00457 0.00482 0.00492 0.00518 0.00015 0.00024 0.00006 0.00015 -0.00018 -0.00015 -0.00008 -0.00005 0.00000 -0.00002 -0.00009 -0.00012 0.00005 0.00004 0.00002 0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00023 0.00018 0.00024 0.00023 0.00018 0.00024 0.00020 0.00015 0.00021 0.00057 0.00055 0.00060 0.00052 0.00050 0.00055 0.00056 0.00054 0.00059 2.76717 2.76426 2.62724 2.83282 2.37525 2.64482 2.82866 2.36995 2.80823 2.80136 2.81047 2.92359 2.89960 2.08418 2.91926 2.10161 2.08500 2.88393 2.09464 2.09977 2.10606 2.09840 2.86947 2.08502 2.09473 2.67933 2.67740 2.66814 2.07068 2.67211 2.07346 2.67461 2.07176 2.67170 2.07146 2.89323 2.08157 2.08668 2.07133 2.08107 2.09885 2.09850 2.89386 2.08219 2.08691 2.08566 2.08409 2.08983 2.08561 2.08404 2.09012 1.95508 2.03607 2.03402 2.02906 1.99185 1.99363 2.03291 1.88588 1.86747 1.90178 1.89135 1.87899 1.93772 1.95958 1.89534 1.91029 1.88810 1.87018 1.98538 1.86074 1.94029 1.89203 1.91372 1.86658 1.87364 1.92422 1.93154 1.91338 1.93697 1.88442 1.96005 1.92931 1.93029 1.90991 1.87891 1.85157 2.11397 2.09428 2.07419 2.15511 1.94168 2.18621 2.10436 2.06926 2.10937 2.10724 2.08327 2.09266 2.14909 1.92803 2.20600 2.09895 2.09177 2.09247 2.09541 2.09279 2.09496 1.93118 1.80502 1.89290 1.95789 1.94415 1.92705 2.08613 2.09901 2.09802 1.85736 1.94249 1.94404 1.90935 1.91071 1.89930 1.93002 1.80840 1.89598 1.95698 1.94212 1.92520 1.93522 1.93343 1.91480 1.90298 1.88843 1.88779 1.93536 1.93212 1.91617 1.90088 1.88968 1.88848 3.13020 -1.06964 1.01396 -3.13609 1.06824 -1.05472 0.01951 -3.10219 -1.51111 2.67230 0.62618 -0.00888 -3.13845 -1.51303 2.67009 0.62303 -0.85487 1.29136 -2.97293 1.52300 -2.61396 -0.59506 -2.51525 1.62317 -0.44155 1.39083 -0.75393 -2.81866 1.15642 -3.04240 -1.01407 -2.73315 -0.64879 1.37955 -1.11351 3.07940 0.99931 3.03173 0.94146 -1.13864 0.99188 -1.09839 3.10470 1.79072 -1.33055 -2.26834 0.89358 -0.22063 2.94128 -3.06090 1.08383 -0.96151 -0.88796 -3.02641 1.21143 1.14423 -0.99422 -3.03957 0.69395 -2.48941 -1.37254 1.72728 2.87868 -0.30469 -2.79774 0.35636 -0.64836 2.50574 1.35656 -1.77253 3.08767 -0.07560 -0.01262 3.10730 -3.08554 0.06180 0.01523 -3.12062 0.00146 3.14092 -3.11795 0.02151 -0.00667 -3.14090 3.12915 -0.00508 0.00728 3.14107 -3.13217 0.00162 -0.00470 -3.13849 3.12952 -0.00427 -0.97041 1.14494 -3.05529 1.03544 -3.13240 -1.04943 -3.07749 -0.96215 1.12082 -0.97504 1.13688 -3.06243 1.03372 -3.13755 -1.05367 -3.08387 -0.97195 1.11192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.016954 0.002868 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.793324e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 10 21 13 19 13 16 22 16 7 8 9 10 13 25 11 26 27 12 28 29 30 31 16 32 33 14 15 17 34 18 35 20 36 20 37 23 38 39 40 41 42 43 24 44 45 46 47 48 49 50 51 1.4643 1.4628 1.3902 1.4991 1.257 1.3996 1.4968 1.2541 1.4863 1.4825 1.4874 1.547 1.5343 1.1029 1.5447 1.1121 1.1033 1.5261 1.1084 1.1111 1.1145 1.1104 1.5185 1.1034 1.1085 1.4178 1.4168 1.4119 1.0958 1.414 1.0972 1.4153 1.0963 1.4138 1.0962 1.531 1.1015 1.1042 1.0961 1.1013 1.1107 1.1105 1.5314 1.1018 1.1043 1.1037 1.1028 1.1059 1.1037 1.1028 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 13 16 7 7 8 6 6 6 10 10 13 6 6 6 11 11 26 6 6 6 12 12 28 1 1 1 7 7 30 8 8 8 16 16 32 9 9 14 2 2 3 12 12 17 12 12 18 4 4 5 14 14 20 15 15 20 2 2 2 23 23 38 17 17 18 1 1 1 41 41 42 4 4 4 24 24 44 19 19 19 46 46 47 22 22 22 49 49 50 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 19 22 8 9 9 10 13 25 13 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 16 32 33 32 33 33 14 15 15 3 7 7 17 34 34 18 35 35 5 11 11 20 36 36 20 37 37 23 38 39 38 39 39 18 40 40 41 42 43 42 43 43 24 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 112.0207 116.6628 116.5442 116.2391 114.1079 114.2109 116.4839 108.0385 106.9911 108.972 108.37 107.6604 111.0188 112.271 108.5917 109.4613 108.1798 107.1569 113.7469 106.6075 111.1682 108.4068 109.6565 106.9515 107.3578 110.249 110.667 109.6245 110.9841 107.9664 112.3055 110.5362 110.6203 109.4158 107.6592 106.0733 121.1194 119.9953 118.8428 123.4773 111.254 125.2579 120.5701 118.5566 120.8613 120.7355 119.3618 119.9018 123.1325 110.4611 126.4026 120.261 119.8511 119.8878 120.0577 119.9073 120.0337 110.6473 103.4205 108.4558 112.1792 111.3899 110.4137 119.5268 120.2627 120.209 106.4204 111.2959 111.3838 109.3971 109.4766 108.8222 110.5812 103.6164 108.6333 112.1268 111.2728 110.3051 110.883 110.7756 109.7068 109.0343 108.1995 108.1622 110.8921 110.699 109.7881 108.9131 108.2701 108.2019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 21 21 21 10 10 10 19 19 13 13 13 22 22 16 16 16 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 13 13 13 25 25 25 6 6 10 10 25 25 6 6 6 26 26 26 27 27 27 6 6 28 28 29 29 8 8 32 32 33 33 9 9 15 15 9 9 14 14 12 12 34 34 12 12 35 35 14 14 36 36 15 15 37 37 2 2 2 38 38 38 39 39 39 4 4 4 44 44 44 45 45 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 10 10 10 21 21 21 13 13 19 19 19 16 16 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 30 31 41 42 43 3 7 23 38 39 5 11 24 44 45 10 13 25 10 13 25 11 26 27 11 26 27 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 2 3 2 3 2 3 16 32 33 16 32 33 16 32 33 14 15 14 15 14 15 4 5 4 5 4 5 17 34 17 34 18 35 18 35 20 36 20 36 20 37 20 37 18 40 18 40 17 40 17 40 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 179.314 -61.3213 58.0551 -179.6342 61.256 -60.3794 1.125 -177.7349 -86.5865 153.105 35.8685 -0.5082 -179.8334 -86.6966 152.9768 35.6877 -48.914 74.0597 -170.274 87.2618 -149.7645 -34.0982 -144.1837 92.9247 -25.3747 79.6848 -43.2068 -161.5062 66.2338 -174.3466 -58.1302 -156.6876 -37.2681 78.9484 -63.7709 176.4651 57.2885 173.7414 53.9774 -65.1991 56.8573 -62.9067 177.9167 102.6259 -76.2095 -129.9366 51.2281 -12.6016 168.563 -175.4079 62.0874 -55.0966 -50.9098 -173.4146 69.4015 65.5355 -56.9693 -174.1532 39.7751 -142.6241 -78.6165 98.9843 164.9495 -17.4497 -160.5461 20.1561 -37.4099 143.2922 77.4428 -101.855 176.9018 -4.3456 -0.7261 178.0265 -176.7779 3.5495 0.8773 -178.7952 0.0836 179.9624 -178.64 1.2388 -0.3849 -179.9625 179.2858 -0.2918 0.4194 179.9729 -179.4594 0.0941 -0.2699 -179.8236 179.3072 -0.2465 -55.6137 65.5899 -175.0686 59.3133 -179.4831 -60.1416 -176.3392 -55.1356 64.206 -55.898 65.1068 -175.4985 59.1984 -179.7968 -60.4021 -176.7248 -55.72 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,14,15,11,8,9,10,12,7,16,13,6,5,3,1,4,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.1,21.1/rA:51OOO1OO1NCCCCCC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s8;s9;s2s3s7;s12;s12;s4s5s11;s14;s15;s2;s17s18;s1;s4;s19;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2387090 0.1326463 0.1142928 -13.99289 -10.02257 -10.01665 -9.95329 -9.94813 -9.94628 -9.93803 -9.93621 -9.91225 -9.91127 -9.90069 -9.89732 -9.89252 -9.89217 -9.89131 -9.88997 -9.88973 -9.88675 -9.88393 -1.02844 -1.01930 -0.95132 -0.94691 -0.93728 -0.84031 -0.77197 -0.72483 -0.71303 -0.69454 -0.69053 -0.66788 -0.66709 -0.63541 -0.60990 -0.59635 -0.58322 -0.56420 -0.53825 -0.53257 -0.51153 -0.49053 -0.48496 -0.47032 -0.45703 -0.45360 -0.44028 -0.43721 -0.42850 -0.41978 -0.41731 -0.41373 -0.40762 -0.40477 -0.39751 -0.39287 -0.38904 -0.38312 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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 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.1208 -1.5420 -0.3524 1.9386 -131.1128 -139.2420 -131.9502 -9.2882 7.1500 -3.4957 2.9889 -5.1404 2.1515 -9.2882 7.1500 -3.4957 -50.0853 -7.4679 -29.5754 30.5988 15.8466 -45.1936 53.3026 -31.9334 -31.1652 -8.0693 -6959.1111 -3725.8966 -2105.6816 -239.7949 19.1447 -345.5956 -329.4933 -204.3652 -245.2055 -1838.5239 -1711.0461 -907.5334 -77.1915 -163.2206 -158.8555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,14,15,11,8,9,10,12,7,16,13,6,5,3,1,4,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.1,21.1/rA:51OOO1OO1NCCCCCC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s8;s9;s2s3s7;s12;s12;s4s5s11;s14;s15;s2;s17s18;s1;s4;s19;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2272111 0.1267449 0.1163663 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 16509 LenP2D= 49622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.96D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 279 279 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.01348552824 -1131.03098115182 -0.017495623581 -1131.33049584789 -0.299514696067 -1131.28846405991 0.042031787977 -1131.47054622064 -0.182082160730 -1131.49061517522 -0.020068954576 -1131.49114722368 -0.000532048464 -1131.49128094152 -0.000133717839 -1131.49129513832 -0.000014196802 -1131.49156591806 -0.000270779737 -1131.49156880149 -0.000002883430 -1131.49156732128 0.000001480211 -1131.49156972255 -0.000002401272 -1131.49156981635 -0.000000093796 -1131.49156982218 -0.000000005832 -1131.49156982221 -0.000000000033 -1131.49156982227 -0.000000000060 -1131.49156982 17 1.127120537335e+03 -6.927516538770e+03 2.526812531295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 4.40975401e-01 -6.06674515e-01 -1.38648213e-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 50 51 8 8 8 8 8 7 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 1 1 1 1 1 0.004160172 0.006167828 -0.001558044 0.015749136 0.012452530 0.000688057 -0.057300680 -0.040573732 -0.007964175 0.006061497 0.007567358 -0.019098003 -0.017280141 -0.023700918 0.062605242 -0.003385764 -0.006265767 0.015707207 0.005069738 0.001250427 -0.010573137 0.000632711 -0.001954777 -0.005325298 -0.004898107 0.003091741 0.002551436 0.003026739 0.009087855 -0.000784392 0.010193698 -0.003009185 -0.002391637 -0.007745535 -0.003922456 0.009970727 0.048403066 0.039152822 0.016214635 -0.003474430 0.000818821 -0.003173728 0.001503292 -0.003309354 0.006518395 0.016300554 0.021598896 -0.049365439 -0.003258883 0.005498132 -0.008606095 0.010356918 0.000152702 0.002766757 0.003817065 0.005740899 -0.008319854 0.008703557 0.004551888 -0.002535254 0.005269999 0.012211617 0.001438099 -0.004554784 0.008789924 -0.003732362 -0.001455162 -0.010807109 0.001470111 -0.002629975 -0.010170301 0.002710471 -0.017695425 -0.011413156 0.001654575 0.001677533 0.002258324 -0.000445537 0.002716699 0.008867027 0.000711397 0.001266270 -0.004108921 -0.003988985 -0.001311277 0.000815099 -0.005838456 0.000603129 -0.005467025 -0.003023882 -0.005747355 -0.003234560 -0.001923556 -0.002860772 0.000167925 0.006642768 -0.001349144 -0.002824507 0.003466365 -0.005201580 0.000182800 -0.001503871 -0.001296252 -0.001242902 0.001726245 -0.000448375 0.003559177 -0.004133262 0.005099285 -0.000357592 0.002005017 -0.003030892 -0.005465157 -0.004561269 0.000394606 -0.001963971 -0.002323337 0.004486108 0.003107563 -0.002146634 0.002415027 -0.003341747 0.008646965 0.004585339 -0.009459855 0.002074482 -0.006328279 -0.004657240 0.007693513 -0.006340910 -0.002124569 0.003583848 -0.003324912 -0.000641728 0.000030044 0.005014081 0.002026139 0.001037272 -0.002370306 0.000216957 0.000143281 0.000744532 -0.001747531 -0.005765964 0.001092994 0.000945338 -0.005133873 0.000407927 0.000546377 0.002301292 -0.006462731 0.000937894 -0.000142155 0.062605242 0.011846346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.51471077359 -1131.51472360266 -0.000012829066 -1131.51472355524 0.000000047414 -1131.51472365094 -0.000000095703 -1131.51472367698 -0.000000026040 -1131.51472368185 -0.000000004864 -1131.51472368192 -0.000000000075 -1131.51472368195 -0.000000000030 -1131.51472368 8 1.126005038589e+03 -6.870997524138e+03 2.499246988109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805694 -18.797295 -18.766729 -18.760895 -18.754220 -13.993962 -10.026681 -10.022490 -9.956657 -9.951276 -9.944976 -9.941913 -9.938343 -9.916672 -9.915982 -9.905963 -9.904541 -9.898856 -9.898204 -9.897763 -9.896136 -9.895387 -9.892195 -9.890042 -1.006647 -0.998249 -0.935964 -0.929037 -0.921868 -0.841307 -0.766907 -0.722182 -0.709435 -0.693553 -0.689758 -0.666818 -0.663793 -0.631890 -0.611853 -0.591596 -0.582752 -0.563333 -0.539136 -0.531856 -0.512780 -0.490732 -0.486196 -0.467423 -0.457795 -0.447982 -0.435391 -0.430907 -0.425663 -0.417232 -0.413733 -0.410328 -0.404851 -0.400241 -0.396161 -0.394901 -0.384204 -0.382356 -0.373705 -0.364868 -0.363886 -0.360178 -0.356002 -0.352777 -0.346363 -0.344700 -0.333108 -0.331886 -0.327031 -0.325597 -0.320005 -0.313583 -0.309008 -0.297641 -0.291831 -0.290313 -0.287959 -0.285984 -0.271475 -0.256610 -0.249633 -0.229310 -0.222914 -0.217134 -0.212755 -0.207228 -0.163061 -0.050045 -0.039579 -0.029812 -0.029095 0.042472 0.054107 0.057727 0.079640 0.088634 0.094524 0.094995 0.097202 0.105658 0.108233 0.108670 0.115544 0.123520 0.127335 0.129231 0.130444 0.136455 0.139610 0.144966 0.146383 0.149897 0.152652 0.153024 0.157311 0.161217 0.164471 0.168537 0.170647 0.172997 0.175176 0.181004 0.185705 0.187718 0.190720 0.195085 0.196880 0.199867 0.206894 0.210787 0.217432 0.229257 0.229909 0.233464 0.237140 0.249122 0.253674 0.254716 0.259267 0.260817 0.265074 0.267461 0.272754 0.281436 0.283419 0.284854 0.289698 0.295172 0.297017 0.304903 0.308866 0.310743 0.322106 0.323935 0.327587 0.333675 0.336888 0.342672 0.349935 0.360620 0.366050 0.368947 0.373016 0.380745 0.386137 0.393010 0.401254 0.408961 0.410171 0.411968 0.417951 0.423864 0.429867 0.440594 0.442107 0.443659 0.452055 0.465310 0.476797 0.484206 0.489030 0.498548 0.500998 0.508311 0.517074 0.534306 0.537763 0.547731 0.565691 0.587691 0.588105 0.611850 0.630316 0.633779 0.652972 0.661826 0.686808 0.695628 0.717539 0.730610 0.746278 0.748244 0.760964 0.779295 0.802223 0.807869 0.812278 0.820655 0.829625 0.838623 0.841454 0.853810 0.863259 0.866350 0.884204 0.905392 0.907307 0.913942 0.918251 0.923137 0.926394 0.947718 0.959729 0.966101 0.976606 0.992666 0.999996 1.007410 1.026494 1.034807 1.039478 1.052285 1.054216 1.074905 1.077790 1.082356 1.087815 1.089518 1.099476 1.106640 1.124092 1.127706 1.136287 1.151271 1.167267 1.178295 1.189134 1.207730 1.228529 1.234866 1.255362 1.275571 1.292307 1.303608 1.315536 1.357877 1.384671 1.458299 1.498597 1.518911 1.562110 1.668598 1.708406 1.731568 1.739797 1.770176 22.332950 22.399669 22.430056 22.486289 22.490810 22.517406 22.542185 22.564681 22.568899 22.594144 22.611797 22.616321 22.633295 22.654809 22.673431 22.692869 22.707186 22.789144 31.559572 41.507880 41.512661 41.522059 41.550059 41.566575 29.115573 29.115847 29.118311 29.116930 29.117139 22.049133 15.956090 15.957582 15.959609 15.959742 15.958238 15.956508 15.958706 15.956704 15.958010 15.954954 15.955214 15.955975 15.956117 15.956060 15.954927 15.956865 15.954385 15.956907 2.481330 2.484499 2.481980 2.808631 2.812555 1.752930 1.494252 1.522459 1.549486 1.539252 1.524092 1.614584 1.615754 1.608770 1.572716 1.625410 1.591737 1.527078 1.464739 1.536009 1.525580 1.679230 1.610604 1.316441 1.067763 1.231235 1.262503 1.321671 1.269700 1.288446 1.890090 1.320328 1.434009 1.423217 1.435293 1.665194 1.400942 1.535066 1.375158 1.294070 1.275309 1.366592 1.303921 1.238358 1.250424 1.272641 1.398012 1.437034 1.448661 1.335883 1.445457 1.368502 1.111838 1.424773 1.873440 1.437835 1.590687 1.749103 2.077187 2.338753 2.337892 2.347108 2.381650 1.141294 1.423501 1.981706 1.834626 2.346114 2.225600 1.427091 1.419251 1.809988 1.998358 2.162344 1.330188 1.274221 1.241128 1.363874 1.403716 1.184611 1.236564 1.369503 1.510646 1.665819 1.445745 1.441833 1.203455 1.249946 1.206794 1.197178 1.332643 1.593211 1.213310 1.438993 1.222583 1.201445 1.094209 1.155951 1.324046 1.159836 1.277246 1.351262 1.359777 1.311606 1.473323 1.362495 1.416767 1.667856 1.769648 1.564440 1.307739 1.405348 1.372204 1.399007 1.343888 1.460279 1.431630 1.469094 1.309120 1.310269 1.476921 1.407474 1.475222 1.694280 1.736630 1.430889 1.569326 1.343213 1.544487 1.615660 1.799751 1.749769 1.812402 1.884878 1.993696 1.731183 1.850825 1.872813 1.835181 1.520485 1.834626 2.097835 1.839195 1.956188 1.789866 1.972529 1.901385 1.867922 2.053096 2.180652 2.125044 1.953854 1.960801 2.298172 2.224592 1.916023 2.165371 1.832047 2.192299 1.858276 1.998304 2.051904 2.027001 2.227043 2.877009 2.181874 2.278357 2.211480 2.017489 2.034348 2.140040 2.125982 1.950972 3.218965 2.232542 2.215095 2.232536 2.531250 2.718430 2.535332 2.532709 2.611870 2.393946 2.568439 2.631779 2.628570 2.679585 2.723835 2.715614 2.666496 2.740455 2.838017 2.825017 2.803965 2.881406 2.873317 2.662772 2.909200 2.805873 2.867226 2.870078 2.870044 2.976294 2.884209 2.880215 2.834248 2.787738 2.794682 2.703665 2.803921 2.967779 2.804559 2.704882 2.619519 2.583822 2.568772 2.601369 2.597012 2.757216 2.702103 2.655978 2.714735 2.881045 2.763833 2.729479 2.718326 2.795331 2.730178 2.840655 2.866289 2.765632 2.838929 2.926234 3.117868 3.004223 2.814225 3.052045 3.038135 3.050524 2.975000 3.894880 5.025221 5.005879 5.294340 5.156664 5.298876 57.407167 57.405307 57.402894 57.406383 57.406438 57.390493 57.408499 57.404536 57.404154 57.399608 57.380708 57.380534 57.395812 57.391233 57.385441 57.393576 57.396065 57.381654 80.070537 105.849196 105.849706 105.846519 105.841373 105.839756 1.126005038589D+03 PT11549.100S 2018-03-13T15:45:52.000+01:00 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 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13238 0.85940 0.94391 0.91186 1.33979 1.12882 0.94271 0.47096 0.38895 0.15777 1.13243 0.85923 0.95458 0.89801 1.18017 1.21957 1.00846 0.37877 0.43120 0.19046 1.13253 0.85916 0.97409 0.85813 1.06599 1.04176 1.27043 0.30218 0.31464 0.43714 1.13243 0.85925 0.95283 0.89801 0.99454 1.23712 1.17738 0.18394 0.45371 0.37634 1.13253 0.85917 0.97549 0.85701 1.28447 1.02554 1.06755 0.41987 0.35394 0.27622 1.15931 0.83099 0.81728 0.76096 0.89671 0.91637 1.21442 0.04514 0.08849 0.42153 1.17431 0.81397 0.72934 0.63562 0.90931 0.84713 0.85889 0.14971 0.00940 0.06045 1.17429 0.81423 0.72836 0.65278 0.78134 0.93108 0.92979 0.02303 0.16765 0.16157 1.17429 0.81406 0.72786 0.70741 0.91259 0.82500 0.91039 0.14835 0.09531 0.20435 1.17442 0.81411 0.74360 0.63176 0.94938 0.86623 0.76630 0.20237 0.11773 0.02946 1.17424 0.81409 0.72615 0.65428 0.84219 0.91598 0.93050 0.07731 0.18452 0.20525 1.17442 0.81397 0.75703 0.39703 0.86339 0.79962 0.91563 -0.05983 0.14087 -0.25367 1.17468 0.81379 0.80634 0.27536 0.77531 0.78678 0.85967 0.09409 0.10981 0.06518 1.17439 0.81399 0.75240 0.55415 0.88546 0.80618 0.92059 0.17035 0.17520 0.09898 1.17439 0.81405 0.75144 0.55701 0.87080 0.80591 0.93485 0.11364 0.20253 0.22183 1.17469 0.81395 0.80733 0.25991 0.89358 0.73256 0.79379 0.04236 0.14826 0.07557 1.17442 0.81414 0.75500 0.52305 0.86854 0.79918 0.93594 0.03780 0.16895 0.15327 1.17442 0.81415 0.75515 0.51976 0.88107 0.80284 0.91902 0.15267 0.20372 -0.00201 1.17445 0.81420 0.75097 0.60715 0.97661 0.88246 0.71417 0.15489 0.09699 0.09012 1.17442 0.81417 0.75483 0.53441 0.88163 0.80646 0.91397 0.14445 0.21511 0.00844 1.17437 0.81433 0.74864 0.65991 0.95690 0.89047 0.78191 0.19616 0.17054 0.10066 1.17444 0.81421 0.75069 0.60504 0.66674 0.92765 0.97884 0.06103 0.11896 0.16730 1.17423 0.81440 0.72789 0.67522 0.91859 0.87106 0.92871 0.20170 0.13293 0.22229 1.17423 0.81441 0.72817 0.67327 0.91910 0.87115 0.92734 0.20489 0.13281 0.21717 0.50964 0.21325 0.51207 0.25821 0.51263 0.23664 0.51438 0.27380 0.51039 0.23147 0.51224 0.28737 0.51352 0.27118 0.50637 0.23265 0.50715 0.25223 0.51272 0.23760 0.51599 0.24932 0.51669 0.26215 0.51650 0.26081 0.51588 0.25864 0.51030 0.25622 0.51629 0.25906 0.51398 0.25338 0.51239 0.28243 0.51211 0.27963 0.51616 0.26194 0.51038 0.25690 0.50851 0.26248 0.50856 0.24277 0.50703 0.27502 0.50871 0.26407 0.50844 0.24141 0.50721 0.27840 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 50 51 O O O O O N 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 H H H H H -0.276566 -0.252897 -0.256057 -0.265551 -0.251795 -0.151209 -0.188124 -0.364125 -0.519608 -0.295368 -0.524512 0.451550 0.238986 -0.351690 -0.446444 0.258007 -0.230292 -0.220791 -0.262008 -0.247898 -0.493889 -0.264902 -0.667017 -0.662522 0.277102 0.229715 0.250723 0.211822 0.258146 0.200384 0.215297 0.260988 0.240620 0.249678 0.234690 0.221152 0.222694 0.225479 0.233484 0.224653 0.232632 0.205178 0.208259 0.221908 0.232724 0.229018 0.248676 0.217948 0.227215 0.250152 0.214383 0.00000 3.14744600e-01 -3.86007172e-01 -3.76175670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8000 -0.9811 -0.9561 1.5865 -130.9726 -141.4702 -128.3182 -6.6896 4.8896 -0.1286 2.6144 -7.8832 5.2688 -6.6896 4.8896 -0.1286 -95.8044 -9.3150 -41.7261 37.3299 30.3046 -55.9607 57.9253 -27.7114 -4.5468 -2.7374 -6891.3268 -3693.3426 -2388.6838 -326.6143 213.1954 -418.8955 -169.6139 35.4251 -164.5093 -1771.0024 -1793.6087 -910.4431 -11.3618 -24.4977 -161.5426 0 -1131.5147237 6.795E-9 7.741E-6 1.9437243,-5.8609434,3.9172191,-4.9735381,3.635335,-0.0956466 C01 [X(C18H27N1O5)] 0.3147446 -0.3860072 -0.3761757 @ 0.000004368 -0.000012390 -0.000001943 -0.000001546 -0.000003691 0.000003549 0.000011684 0.000009616 0.000009778 -0.000012307 -0.000021244 -0.000020976 0.000002833 0.000014210 -0.000001391 0.000003976 -0.000003231 -0.000000210 0.000000030 0.000006281 0.000009934 0.000026742 0.000007417 0.000001278 -0.000005398 -0.000007644 0.000002388 -0.000004290 0.000012785 0.000012014 -0.000011838 -0.000004196 -0.000038855 0.000003393 0.000008732 0.000001326 -0.000013469 -0.000017263 -0.000018796 0.000002686 -0.000001860 -0.000006462 -0.000017532 -0.000011530 0.000007134 0.000001187 0.000002976 0.000019458 -0.000014110 -0.000008216 -0.000001545 0.000012786 0.000006010 -0.000014841 0.000002923 -0.000005246 0.000014302 0.000005801 0.000005859 0.000012663 -0.000005617 0.000010528 -0.000004021 0.000007554 0.000000937 -0.000003419 0.000002743 0.000002714 -0.000003242 -0.000002402 0.000005124 -0.000002229 0.000001669 0.000000695 -0.000002355 -0.000011069 -0.000002643 0.000004473 0.000002155 -0.000003634 -0.000000182 0.000002591 0.000001024 -0.000001320 0.000001829 0.000005232 -0.000001831 -0.000002543 0.000001590 -0.000000190 0.000001199 -0.000003162 -0.000000421 -0.000006174 0.000009746 0.000003768 0.000004179 -0.000005865 0.000018358 0.000003352 0.000008699 0.000000654 0.000001967 0.000003405 -0.000003132 0.000002551 -0.000001717 -0.000000363 -0.000002970 0.000000785 0.000001348 0.000001095 0.000000706 -0.000000135 -0.000000056 -0.000000106 -0.000000860 0.000000244 -0.000002283 -0.000001757 -0.000001735 0.000001322 0.000000664 0.000000010 0.000000319 0.000003732 -0.000002221 0.000000373 0.000000943 -0.000003167 0.000002049 -0.000000576 -0.000000086 -0.000000394 -0.000001869 0.000000057 -0.000001438 0.000003498 0.000002334 -0.000002555 0.000002902 -0.000001133 -0.000003052 0.000003555 0.000003087 -0.000002081 -0.000001139 0.000000408 -0.000002682 -0.000001052 0.000002230 -0.000001010 -0.000002606 310.1962999999998 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,14,15,11,8,9,10,12,7,16,13,6,5,3,1,4,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.1,21.1/rA:51OOO1OO1NCCCCCC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s8;s9;s2s3s7;s12;s12;s4s5s11;s14;s15;s2;s17s18;s1;s4;s19;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000273225 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H27NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,14,15,11,8,9,10,12,7,16,13,6,5,3,1,4,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.1,21.1/rA:51OOO1OO1NCCCCCC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s8;s9;s2s3s7;s12;s12;s4s5s11;s14;s15;s2;s17s18;s1;s4;s19;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5316.inp" -scrdir="/scratch/" chk=000273225-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 000273225 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 16 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000402 0.000066 0.102482 0.024237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.442034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2114.2307427672 294 684 294 91 91 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 51 51 51 1.00e+00 60 F C18H27NO5 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 0 0 310.1962999999998 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,14,15,11,8,9,10,12,7,16,13,6,5,3,1,4,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.1,21.1/rA:51OOO1OO1NCCCCCC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s8;s9;s2s3s7;s12;s12;s4s5s11;s14;s15;s2;s17s18;s1;s4;s19;s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2272111 0.1267449 0.1163663 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= 19701 NPrTT= 99375 LenC2= 16509 LenP2D= 49622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.96D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 279 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.03930986350 -1130.96543579853 0.073874064967 -1131.29267170190 -0.327235903367 -1131.26844512535 0.024226576545 -1131.46508254573 -0.196637420382 -1131.51363278149 -0.048550235754 -1131.51415158305 -0.000518801559 -1131.51466692947 -0.000515346429 -1131.51471246661 -0.000045537138 -1131.51472581696 -0.000013350350 -1131.51472734062 -0.000001523656 -1131.51472710605 0.000000234573 -1131.51472924553 -0.000002139481 -1131.51472957495 -0.000000329424 -1131.51472959142 -0.000000016465 -1131.51472959163 -0.000000000218 -1131.51472959162 0.000000000018 -1131.51472959169 -0.000000000070 -1131.51472959 18 1.126005142077e+03 -6.870997917500e+03 2.499247303064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 710000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 3.07D+02 6.86D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.36D+02 3.97D+00. 153 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 3.32D-01 5.91D-02. 153 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 8.00D-05 6.12D-04. 87 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.48D-08 1.07D-05. 4 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.22D-12 6.25D-08. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 7.80D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 705 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.105 18.818 188.863 10.279 -13.528 216.272 394.874 49.636 290.723 30.558 -32.175 394.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7604.300S 2018-03-13T16:17:45.000+01:00 -18.80570 -18.79729 -18.76672 -18.76089 -18.75422 -13.99394 -10.02668 -10.02249 -9.95666 -9.95128 -9.94498 -9.94189 -9.93834 -9.91667 -9.91598 -9.90596 -9.90454 -9.89885 -9.89820 -9.89775 -9.89614 -9.89539 -9.89219 -9.89005 -1.00664 -0.99825 -0.93596 -0.92903 -0.92187 -0.84130 -0.76690 -0.72218 -0.70943 -0.69355 -0.68976 -0.66682 -0.66379 -0.63189 -0.61185 -0.59159 -0.58275 -0.56333 -0.53914 -0.53185 -0.51278 -0.49073 -0.48620 -0.46741 -0.45779 -0.44798 -0.43539 -0.43091 -0.42566 -0.41723 -0.41373 -0.41033 -0.40485 -0.40024 -0.39616 -0.39490 -0.38420 -0.38236 -0.37370 -0.36487 -0.36388 -0.36018 -0.35600 -0.35278 -0.34636 -0.34470 -0.33311 -0.33189 -0.32703 -0.32559 -0.32001 -0.31358 -0.30900 -0.29764 -0.29183 -0.29031 -0.28796 -0.28598 -0.27147 -0.25661 -0.24963 -0.22930 -0.22291 -0.21713 -0.21275 -0.20722 -0.16305 -0.05004 -0.03958 -0.02981 -0.02909 0.04247 0.05410 0.05773 0.07962 0.08863 0.09452 0.09500 0.09720 0.10566 0.10823 0.10867 0.11554 0.12352 0.12732 0.12923 0.13043 0.13646 0.13961 0.14498 0.14638 0.14990 0.15265 0.15302 0.15731 0.16121 0.16445 0.16853 0.17065 0.17300 0.17518 0.18100 0.18570 0.18772 0.19072 0.19508 0.19688 0.19987 0.20689 0.21079 0.21744 0.22926 0.22992 0.23345 0.23713 0.24911 0.25367 0.25472 0.25926 0.26078 0.26505 0.26746 0.27276 0.28142 0.28342 0.28485 0.28972 0.29517 0.29701 0.30491 0.30887 0.31074 0.32211 0.32393 0.32759 0.33368 0.33690 0.34268 0.34993 0.36062 0.36606 0.36895 0.37302 0.38075 0.38613 0.39303 0.40127 0.40900 0.41015 0.41198 0.41795 0.42387 0.42990 0.44059 0.44213 0.44366 0.45206 0.46528 0.47676 0.48419 0.48904 0.49855 0.50093 0.50830 0.51706 0.53429 0.53774 0.54775 0.56570 0.58770 0.58814 0.61187 0.63036 0.63379 0.65296 0.66182 0.68680 0.69562 0.71755 0.73060 0.74626 0.74824 0.76099 0.77931 0.80222 0.80788 0.81226 0.82061 0.82960 0.83861 0.84145 0.85381 0.86325 0.86636 0.88421 0.90540 0.90731 0.91394 0.91823 0.92313 0.92640 0.94772 0.95974 0.96611 0.97661 0.99267 1.00001 1.00742 1.02651 1.03482 1.03950 1.05232 1.05422 1.07490 1.07779 1.08236 1.08781 1.08952 1.09950 1.10664 1.12409 1.12771 1.13631 1.15128 1.16727 1.17829 1.18915 1.20773 1.22852 1.23486 1.25534 1.27558 1.29231 1.30362 1.31552 1.35790 1.38468 1.45830 1.49859 1.51892 1.56213 1.66859 1.70838 1.73156 1.73978 1.77016 22.33295 22.39967 22.43006 22.48628 22.49081 22.51741 22.54219 22.56468 22.56890 22.59415 22.61179 22.61632 22.63331 22.65482 22.67344 22.69287 22.70719 22.78915 31.55959 41.50788 41.51266 41.52207 41.55006 41.56658 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 50 51 O O O O O N 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 H H H H H -0.276507 -0.252861 -0.255966 -0.265547 -0.251797 -0.151216 -0.187542 -0.364460 -0.519364 -0.295742 -0.524476 0.451269 0.238740 -0.351597 -0.446493 0.258007 -0.230215 -0.220766 -0.262056 -0.247946 -0.493904 -0.264880 -0.667018 -0.662642 0.276958 0.229791 0.250783 0.211783 0.258119 0.200454 0.215396 0.261000 0.240602 0.249704 0.234688 0.221127 0.222688 0.225496 0.233526 0.224669 0.232621 0.205183 0.208271 0.221905 0.232719 0.229016 0.248691 0.217950 0.227248 0.250178 0.214408 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 O O O O O N C C C C C C C C C C C C C C C C C C -0.276507 -0.252861 -0.255966 -0.265547 -0.251797 -0.151216 0.089416 0.116115 -0.049462 0.120108 -0.022874 0.451269 0.238740 -0.101894 -0.211806 0.258007 -0.009088 0.001922 0.196967 -0.023277 0.152171 0.189744 0.028640 0.029192 0.00000 -2.59342759e-01 5.37231098e-01 -1.83542191e-01 2.49104787e+02 1.88180995e+01 1.88862946e+02 1.02792910e+01 -1.35281013e+01 2.16272494e+02 -7.3357 -2.3048 -0.0009 -0.0009 -0.0008 5.3876 6.0519 18.0797 19.9813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.3029 17.9571 19.8515 21.4703 25.9084 34.1501 43.9407 53.7450 65.5367 77.9406 83.7484 89.6770 95.7356 108.5900 126.1794 129.9574 163.7649 181.0578 194.1781 211.8240 216.9383 231.5863 242.9388 262.4963 287.9085 305.4379 307.3878 327.7251 342.4894 357.9155 404.9783 412.1278 425.7710 438.5755 454.3095 473.9313 564.0637 585.3841 615.3444 616.7277 656.3621 677.6988 704.0589 714.9317 740.0725 770.0351 783.0023 794.6633 801.1794 813.3894 816.7940 827.7778 858.7079 884.3022 901.0800 914.5961 943.9079 950.2338 982.3355 989.8009 993.5015 1005.1386 1010.5422 1011.1520 1022.8059 1033.0672 1043.7289 1065.9603 1074.5783 1082.1877 1094.9721 1096.7819 1110.8424 1116.5934 1122.6442 1134.9318 1153.2114 1156.0865 1156.5551 1160.6082 1169.1530 1180.7350 1211.7324 1214.2808 1226.7429 1255.8209 1278.3440 1278.8027 1281.7662 1294.3862 1304.7343 1323.7679 1353.4519 1356.5703 1366.0320 1371.3921 1378.6712 1390.2806 1391.2846 1391.7743 1392.6674 1436.7856 1439.7048 1440.8202 1456.6931 1456.9852 1457.7857 1462.8819 1464.4140 1467.0660 1469.9834 1478.0028 1484.6279 1484.6952 1485.0339 1486.7489 1594.1134 1614.3716 1619.6094 1635.6729 2920.3757 2933.1294 2938.6074 2945.3957 2988.8848 2992.6059 2993.3519 2993.5637 2999.6391 3008.1309 3027.8040 3030.0657 3057.2741 3064.6784 3076.8432 3087.9117 3088.4218 3091.9681 3094.6329 3105.0554 3115.1113 3118.1650 3120.6592 3122.1012 3135.3425 3146.4467 3160.3892 4.6919 4.7113 4.7861 3.9008 4.3566 4.2630 4.2898 3.1975 3.7315 3.2187 3.3289 3.8746 2.5400 3.0176 3.6999 3.2045 3.9818 2.6843 1.6358 1.3485 1.7597 2.5038 1.8615 2.3975 4.8496 2.4199 2.6242 3.8294 3.7097 3.1744 2.8791 3.2773 5.0807 3.4546 3.3550 3.2124 3.0813 3.4132 3.7622 6.1189 4.6059 4.8377 2.2577 3.7683 1.7908 2.6277 1.4063 2.5929 2.0623 1.7782 1.6077 2.9827 1.2492 4.7321 3.1338 1.4784 3.1295 2.3638 1.3887 3.4092 1.8063 1.8971 2.6938 2.5684 2.3045 2.1076 4.9382 4.7531 2.1132 2.2220 2.2042 2.1721 2.2541 1.3556 2.3904 2.1625 2.0852 1.6390 1.7558 1.6780 1.0587 1.1147 1.4771 1.7634 1.5974 1.4128 1.1243 1.1201 1.2682 1.5000 1.4113 1.3200 1.2759 1.2998 1.7849 1.3910 1.5746 1.2368 1.4366 1.8888 1.4066 1.1934 1.0861 1.9331 1.1007 1.0917 1.0511 1.0445 1.0430 1.0674 1.1953 1.2140 1.2598 1.0956 1.2007 1.1078 6.1046 6.1120 8.2852 8.9324 1.0578 1.0366 1.0679 1.0624 1.0987 1.0364 1.0648 1.0367 1.0975 1.1031 1.0593 1.0597 1.0898 1.0852 1.0968 1.0973 1.0974 1.1035 1.1029 1.0979 1.0853 1.1057 1.1061 1.0871 1.0920 1.0955 1.1013 0.0001 0.0009 0.0011 0.0011 0.0017 0.0029 0.0049 0.0054 0.0094 0.0115 0.0138 0.0184 0.0137 0.0210 0.0347 0.0319 0.0629 0.0518 0.0363 0.0356 0.0488 0.0791 0.0647 0.0973 0.2368 0.1330 0.1461 0.2423 0.2564 0.2396 0.2782 0.3280 0.5427 0.3915 0.4080 0.4251 0.5776 0.6891 0.8393 1.3712 1.1691 1.3091 0.6594 1.1348 0.5779 0.9180 0.5080 0.9647 0.7799 0.6932 0.6320 1.2042 0.5427 2.1802 1.4992 0.7286 1.6428 1.2575 0.7895 1.9679 1.0504 1.1293 1.6208 1.5472 1.4204 1.3252 3.1695 3.1821 1.4377 1.5332 1.5571 1.5395 1.6388 0.9958 1.7750 1.6411 1.6339 1.2906 1.3838 1.3317 0.8527 0.9156 1.2779 1.5319 1.4163 1.3128 1.0825 1.0792 1.2276 1.4807 1.4155 1.3629 1.3771 1.4093 1.9624 1.5414 1.7634 1.4084 1.6384 2.1556 1.6074 1.4515 1.3263 2.3644 1.3761 1.3654 1.3161 1.3169 1.3178 1.3535 1.5218 1.5625 1.6360 1.4230 1.5602 1.4428 9.1400 9.3852 12.8048 14.0802 5.3153 5.2546 5.4332 5.4302 5.7829 5.4686 5.6213 5.4738 5.8182 5.8811 5.7215 5.7325 6.0015 6.0053 6.1175 6.1648 6.1671 6.2158 6.2232 6.2369 6.2050 6.3344 6.3467 6.2432 6.3245 6.3898 6.4812 0.9697 0.3552 0.2122 0.2470 0.8392 0.6856 0.8595 0.1600 0.5327 0.4069 1.5585 1.0537 9.3676 4.0252 3.6043 1.0379 0.2823 0.2708 1.8680 4.4966 3.6851 8.8380 1.4652 1.6047 2.2979 10.4906 11.4981 14.8135 5.9800 2.9377 0.5069 5.1300 2.4163 3.0052 3.3955 16.4642 5.1787 4.7755 7.0394 0.5114 7.7617 9.0363 35.1639 3.0215 66.5559 3.5848 13.3221 15.0889 10.1567 3.2344 3.6899 3.3486 0.5445 26.7404 29.2776 2.7384 10.6326 32.2858 0.1397 1.3389 5.5852 19.8006 72.8924 12.5208 31.5066 19.0026 207.6890 74.5534 10.7126 59.2022 62.4699 23.8463 194.1367 13.0450 57.8761 141.0460 14.0892 12.9233 31.9156 25.2532 0.5237 2.2503 11.3659 6.0857 11.5325 3.8447 0.1860 2.5633 24.5375 51.8670 92.3857 25.4105 2.1769 3.6428 4.6111 12.7437 21.4274 23.8458 7.4416 18.9033 11.9761 1.0321 14.2294 11.2283 11.9554 14.1117 11.4363 13.7288 16.9428 21.9078 12.3543 6.1357 23.8224 7.7733 10.2551 4.2219 0.4318 3.4287 157.6593 143.6442 48.4409 105.5568 23.1894 60.6445 48.7043 19.6590 16.6032 17.8313 20.7456 57.7498 34.8621 24.8363 1.9852 8.5397 11.0148 39.8493 33.4232 0.5173 0.9731 25.8910 4.6008 33.5657 29.8412 0.3774 22.9229 39.4133 25.7531 8 8 8 8 8 7 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 1 1 1 1 1 -0.02 -0.01 0.01 -0.04 0.02 0.03 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