Gaussian 09 GINC-KIMIK2131 CBGUSER 000039152 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 358.2390999999997 1 1 AuxInfo=1/0/N:17,18,19,28,27,25,26,21,22,24,20,15,14,8,11,23,13,12,16,10,9,7,6,5,3,2,4,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.4,24.1,25.1,26.1/rA:52OO1O1OO1N4CCC3C3C3C3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s7;s7;s9;s10s12;s6;s12;s1s5s14;s6;s6;s6;s13;s11;s11;s4s15;s20s23;s21;s22;s25s26;s4;s8;s8;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7797.inp" -scrdir="/scratch/" chk=000039152.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039152 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 16 16 16 16 16 14 12 12 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 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 R53 R54 1 1 2 3 4 4 5 6 6 6 6 7 7 7 7 8 8 9 10 11 11 12 12 13 14 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 28 28 8 16 9 10 23 28 16 14 17 18 19 8 9 10 11 29 30 12 13 21 22 13 15 20 16 31 32 23 33 34 35 36 37 38 39 40 41 42 24 43 25 44 26 45 24 46 27 47 27 48 49 50 51 52 1.4169 1.3718 1.2173 1.2173 1.363 1.4258 1.2235 1.4837 1.5351 1.535 1.5351 1.5224 1.5348 1.5349 1.4929 1.0979 1.0977 1.4652 1.4653 1.3942 1.3941 1.3915 1.3814 1.3814 1.5022 1.0966 1.0963 1.3974 1.0826 1.0939 1.094 1.0939 1.0946 1.0938 1.0927 1.0945 1.0929 1.0939 1.3975 1.0839 1.395 1.0863 1.3949 1.0836 1.4081 1.0874 1.3948 1.0862 1.3949 1.0863 1.086 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 A93 A94 A95 8 23 14 14 14 17 17 18 8 8 8 9 9 10 1 1 1 7 7 29 2 2 7 3 3 7 7 7 21 9 9 13 10 10 12 6 6 6 16 16 31 12 12 23 1 1 5 6 6 6 34 34 35 6 6 6 37 37 38 6 6 6 40 40 41 13 13 24 11 11 25 11 11 26 4 4 15 20 20 23 21 21 27 22 22 27 25 25 26 4 4 4 50 50 51 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 28 28 28 28 28 28 16 28 17 18 19 18 19 19 9 10 11 10 11 11 7 29 30 29 30 30 7 12 12 7 13 13 21 22 22 13 15 15 12 20 20 16 31 32 31 32 32 23 33 33 5 14 14 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 24 43 43 25 44 44 26 45 45 15 24 24 23 46 46 27 47 47 27 48 48 26 49 49 50 51 52 51 52 52 116.0159 117.0026 110.8173 110.8104 110.8186 108.0973 108.0886 108.0967 110.4661 110.4781 111.2719 102.7779 110.7593 110.7918 108.6857 107.7282 107.1449 111.4456 111.4016 110.2559 127.2216 124.2903 108.4881 127.2226 124.2894 108.488 119.9513 119.9482 120.1005 110.104 128.2062 121.6886 110.1001 128.2094 121.6893 111.0973 109.2678 108.9857 110.5017 109.1596 107.7536 117.429 118.0724 124.4985 125.44 109.4101 125.1499 108.7504 108.0913 108.0746 110.5995 110.6331 110.6007 108.0851 108.4243 109.5736 110.0891 108.9605 111.6388 108.1737 109.4606 108.2762 109.4819 110.33 111.0588 117.4213 121.8532 120.7255 119.9478 121.6051 118.4468 119.9497 124.3764 115.6739 119.6433 119.4756 120.8811 120.8906 119.3292 119.7802 120.0043 120.0129 119.9827 120.003 120.0739 119.9231 119.9946 120.0049 120.0005 111.5862 111.5936 107.1751 112.2774 106.9201 106.9261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 16 16 16 8 8 28 28 23 23 23 17 17 17 18 18 18 19 19 19 14 14 14 18 18 18 19 19 19 14 14 14 17 17 17 19 19 19 14 14 14 17 17 17 18 18 18 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 2 2 7 7 3 3 7 7 7 7 22 22 7 7 21 21 9 9 15 15 9 9 13 13 10 10 12 12 6 6 31 31 32 32 12 12 33 33 13 13 43 43 11 11 44 44 11 11 45 45 4 4 15 15 21 21 47 47 22 22 48 48 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 8 8 8 16 16 23 23 28 28 28 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 21 21 21 21 22 22 22 22 13 13 13 13 15 15 15 15 20 20 20 20 16 16 16 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 7 29 30 5 14 15 24 50 51 52 16 31 32 16 31 32 16 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 29 30 1 29 30 1 29 30 2 12 2 12 2 12 3 13 3 13 3 13 21 22 21 22 21 22 13 15 13 15 12 20 12 20 25 44 25 44 26 45 26 45 10 20 10 20 23 33 23 33 24 43 24 43 1 5 1 5 1 5 4 24 4 24 23 46 23 46 27 47 27 47 27 48 27 48 20 46 20 46 26 49 26 49 25 49 25 49 179.996 -59.1186 59.5015 0.0093 -179.922 -0.0584 179.9942 63.3088 -63.2076 -179.9551 -179.9985 -57.8213 59.6864 -59.9967 62.1805 179.6882 60.0053 -177.8175 -60.3099 -179.616 -59.4986 60.236 58.7748 178.8922 -61.3733 -58.0023 62.1151 -178.1504 -171.4628 -52.1458 69.9248 -49.8494 69.4676 -168.4617 66.9225 -173.7605 -51.6899 174.4223 -66.35 54.8508 52.8094 172.0371 -66.7621 -63.968 55.2597 176.4605 56.0694 -62.4989 173.8956 -56.9706 -175.5389 60.8556 179.5243 60.9559 -62.6496 64.0078 -115.925 -178.1173 1.9499 -59.7434 120.3238 -64.159 115.9135 177.9746 -1.9529 59.6235 -120.304 -176.673 3.3454 -53.3856 126.6328 60.0009 -119.9807 178.7723 -0.8432 -1.2924 179.0921 -178.6294 0.98 1.3007 -179.0899 -179.9709 -0.1628 0.0106 179.8188 179.9811 0.0591 -0.0005 -179.9225 -0.0052 -179.6445 179.6397 0.0004 179.6353 -0.308 0.0596 -179.8837 -179.6354 0.3597 -0.0665 179.9286 88.0692 -91.8623 -33.3886 146.6799 -151.7187 28.3498 -179.9996 -0.0529 -0.0603 179.8864 0.0721 -179.9831 -179.923 0.0217 -0.0162 179.9497 -179.8304 0.1355 -0.004 -179.9775 179.9245 -0.0489 179.9338 -0.0108 -0.013 -179.9575 0.0117 179.9859 -179.9543 0.0199 -0.0016 -179.9758 179.9719 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 312 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 19827 LenP2D= 60528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.50D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00148 0.00229 0.00241 0.00264 0.00504 0.00628 0.01094 0.01292 0.01348 0.01729 0.01815 0.01858 0.01937 0.02031 0.02079 0.02097 0.02110 0.02156 0.02157 0.02157 0.02162 0.02180 0.02185 0.02219 0.02227 0.02230 0.02239 0.02283 0.02576 0.03113 0.03279 0.04439 0.04785 0.04930 0.05137 0.05289 0.05385 0.05674 0.05759 0.05764 0.05821 0.05825 0.05886 0.05960 0.05983 0.06307 0.07825 0.08769 0.09374 0.10036 0.10790 0.11366 0.13072 0.13623 0.14187 0.14821 0.15234 0.15640 0.15765 0.15843 0.15957 0.15990 0.15998 0.15999 0.16001 0.16002 0.16004 0.16009 0.16016 0.16035 0.16043 0.16098 0.16116 0.16169 0.16266 0.16284 0.16700 0.19327 0.21898 0.22003 0.22444 0.23268 0.23365 0.23749 0.24266 0.24531 0.24682 0.24826 0.24952 0.25280 0.27158 0.27579 0.27900 0.28133 0.28762 0.28891 0.29089 0.29632 0.31213 0.32297 0.32959 0.33713 0.33934 0.34035 0.34126 0.34166 0.34204 0.34218 0.34243 0.34292 0.34333 0.34359 0.34373 0.34376 0.34386 0.34517 0.34532 0.34574 0.34958 0.35120 0.35249 0.35263 0.35291 0.35358 0.35514 0.35738 0.36041 0.36148 0.38754 0.39629 0.40633 0.41899 0.42383 0.42923 0.43198 0.44322 0.45853 0.46057 0.46521 0.47280 0.47701 0.47738 0.48974 0.51465 0.53923 0.57342 0.92201 0.93915 0.96274 RFO step: Lambda=-3.52374732D-08. 1 2 3 0.00150588 0.00000134 0.00000000 0.00000077 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.84753 2.59012 2.37199 2.39779 2.60894 2.78993 2.36263 2.90158 2.89005 2.90708 2.89769 2.91802 2.94974 2.94533 2.94209 2.08214 2.08061 2.81408 2.78446 2.68101 2.68139 2.68656 2.65226 2.67805 2.90057 2.08096 2.08662 2.68799 2.06580 2.07928 2.08043 2.07981 2.07965 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-0.00002 -0.00009 -0.00004 -0.00010 0.00191 0.00186 0.00200 0.00195 0.00210 0.00206 -0.00013 -0.00014 0.00001 0.00000 0.00005 0.00003 0.00011 0.00009 -0.00008 -0.00022 -0.00005 -0.00018 0.00002 -0.00016 -0.00004 -0.00022 -0.00007 -0.00005 -0.00007 -0.00005 0.00004 0.00003 0.00004 0.00003 0.00004 0.00001 0.00002 -0.00002 0.00067 0.00067 0.00070 0.00070 0.00076 0.00076 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00005 0.00004 0.00009 0.00004 0.00022 0.00017 0.00010 0.00007 0.00028 0.00025 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00006 -0.00007 -0.00003 -0.00004 2.84750 2.59015 2.37203 2.39779 2.60896 2.79003 2.36263 2.90155 2.89006 2.90705 2.89768 2.91807 2.94963 2.94530 2.94203 2.08213 2.08062 2.81410 2.78448 2.68093 2.68146 2.68657 2.65226 2.67806 2.90052 2.08099 2.08663 2.68798 2.06579 2.07928 2.08044 2.07982 2.07965 2.07976 2.07405 2.07993 2.07598 2.08137 2.64901 2.06761 2.66889 2.06879 2.66990 2.06956 2.70958 2.06736 2.67140 2.06979 2.67003 2.06943 2.06930 2.08835 2.08861 2.07504 2.03942 2.07237 1.87373 1.93419 1.93560 1.89949 1.90411 1.91572 1.96941 2.00338 1.87880 1.77249 1.89789 1.93951 1.89226 1.85247 1.89177 1.92538 1.95616 1.94186 2.18363 2.22267 1.87668 2.18898 2.21279 1.88025 2.10549 2.09138 2.08418 1.90558 2.24087 2.13632 1.92104 2.26515 2.09637 1.98191 1.88321 1.88513 1.89154 1.92243 1.89780 2.04473 2.09583 2.14263 2.20852 1.88476 2.18988 1.89871 1.90832 1.90386 1.91548 1.91589 1.92135 1.88181 1.90607 1.89825 1.94061 1.93563 1.90080 1.89109 1.89148 1.90019 1.92914 1.91953 1.93149 2.06796 2.10761 2.10746 2.09680 2.10123 2.08515 2.09684 2.10002 2.08632 2.17581 1.99756 2.10980 2.11107 2.12264 2.04947 2.10078 2.08773 2.09467 2.10050 2.08643 2.09626 2.08716 2.09777 2.09825 1.93228 1.93267 1.82861 1.92743 1.92036 1.92032 1.92581 -2.28897 -0.20149 0.30583 -2.84394 0.02155 -3.12491 1.05795 -1.08592 3.12754 -3.01077 -0.91379 1.13493 -0.93853 1.15845 -3.07601 1.19377 -2.99244 -0.94371 -3.06143 -0.96974 1.13221 1.12728 -3.06422 -0.96226 -0.96266 1.12902 -3.05221 -2.92829 -0.81760 1.25472 -0.87170 1.23899 -2.97187 1.21103 -2.96147 -0.88915 -3.13408 -1.04021 1.06177 1.08884 -3.10048 -0.99850 -0.99105 1.10282 -3.07838 1.44874 -0.57286 -2.74705 -0.57086 -2.59247 1.51653 -2.74025 1.52133 -0.65286 0.64100 -2.47994 2.79465 -0.32630 -1.44217 1.72007 -0.63208 2.46039 -2.76240 0.33007 1.50486 -1.68586 1.67422 -1.39684 -2.47005 0.74208 -0.53326 2.67887 -2.90665 0.20430 0.21369 -2.95854 2.86904 -0.23371 -0.22257 2.95787 -3.08700 0.04916 -0.01566 3.12049 3.08209 -0.06159 0.01017 -3.13350 0.00517 3.11226 -3.10797 -0.00088 -3.11874 0.02057 -0.01143 3.12788 3.11232 -0.04847 0.01291 3.13530 2.83068 -0.31897 0.73843 -2.41122 -1.33577 1.79776 -3.13488 0.01187 0.00906 -3.12738 -0.01240 3.12497 -3.13479 0.00258 0.00985 -3.13556 -3.12636 0.01142 0.00119 -3.14110 -3.13834 0.00256 -3.13702 0.00862 -0.00009 -3.13763 0.00159 3.14084 -3.13618 0.00308 -0.00710 3.13683 3.13519 -0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.008163 0.001506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.218109e-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 R51 R52 R53 R54 1 1 2 3 4 4 5 6 6 6 6 7 7 7 7 8 8 9 10 11 11 12 12 13 14 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 28 28 8 16 9 10 23 28 16 14 17 18 19 8 9 10 11 29 30 12 13 21 22 13 15 20 16 31 32 23 33 34 35 36 37 38 39 40 41 42 24 43 25 44 26 45 24 46 27 47 27 48 49 50 51 52 1.5068 1.3706 1.2552 1.2689 1.3806 1.4764 1.2503 1.5355 1.5294 1.5384 1.5334 1.5442 1.5609 1.5586 1.5569 1.1018 1.101 1.4891 1.4735 1.4187 1.4189 1.4217 1.4035 1.4172 1.5349 1.1012 1.1042 1.4224 1.0932 1.1003 1.1009 1.1006 1.1005 1.1005 1.0975 1.1007 1.0986 1.1014 1.4018 1.0941 1.4123 1.0948 1.4129 1.0952 1.4338 1.094 1.4137 1.0953 1.4129 1.0951 1.095 1.1051 1.1053 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 A93 A94 A95 8 23 14 14 14 17 17 18 8 8 8 9 9 10 1 1 1 7 7 29 2 2 7 3 3 7 7 7 21 9 9 13 10 10 12 6 6 6 16 16 31 12 12 23 1 1 5 6 6 6 34 34 35 6 6 6 37 37 38 6 6 6 40 40 41 13 13 24 11 11 25 11 11 26 4 4 15 20 20 23 21 21 27 22 22 27 25 25 26 4 4 4 50 50 51 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 28 28 28 28 28 28 16 28 17 18 19 18 19 19 9 10 11 10 11 11 7 29 30 29 30 30 7 12 12 7 13 13 21 22 22 13 15 15 12 20 20 16 31 32 31 32 32 23 33 33 5 14 14 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 24 43 43 25 44 44 26 45 45 15 24 24 23 46 46 27 47 47 27 48 48 26 49 49 50 51 52 51 52 52 116.8635 118.739 107.3583 110.8257 110.8993 108.8307 109.0979 109.7606 112.8303 114.7961 107.6521 101.5534 108.7448 111.1163 108.4215 106.1351 108.3879 110.3126 112.0853 111.2603 125.1079 127.3535 107.5264 125.4201 126.7829 107.7301 120.6192 119.8444 119.4141 109.1809 128.394 122.4015 110.0689 129.781 120.114 113.5537 107.9033 108.0073 108.3749 110.1463 108.7404 117.154 120.0853 122.7606 126.5407 107.9825 125.475 108.7893 109.3372 109.0816 109.7493 109.7728 110.0864 107.8166 109.211 108.7597 111.1919 110.9044 108.9078 108.352 108.3739 108.8726 110.5342 109.9803 110.6642 118.4848 120.7565 120.7494 120.139 120.3855 119.4748 120.1398 120.3272 119.5329 124.6634 114.4525 120.8834 120.9548 121.6189 117.4259 120.3648 119.6211 120.0138 120.3509 119.542 120.1071 119.5856 120.1925 120.2217 110.7127 110.7361 104.7734 110.4302 110.0279 110.0249 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 16 16 16 8 8 28 28 23 23 23 17 17 17 18 18 18 19 19 19 14 14 14 18 18 18 19 19 19 14 14 14 17 17 17 19 19 19 14 14 14 17 17 17 18 18 18 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 2 2 7 7 3 3 7 7 7 7 22 22 7 7 21 21 9 9 15 15 9 9 13 13 10 10 12 12 6 6 31 31 32 32 12 12 33 33 13 13 43 43 11 11 44 44 11 11 45 45 4 4 15 15 21 21 47 47 22 22 48 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 8 8 8 16 16 23 23 28 28 28 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 21 21 21 21 22 22 22 22 13 13 13 13 15 15 15 15 20 20 20 20 16 16 16 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 7 29 30 5 14 15 24 50 51 52 16 31 32 16 31 32 16 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 29 30 1 29 30 1 29 30 2 12 2 12 2 12 3 13 3 13 3 13 21 22 21 22 21 22 13 15 13 15 12 20 12 20 25 44 25 44 26 45 26 45 10 20 10 20 23 33 23 33 24 43 24 43 1 5 1 5 1 5 4 24 4 24 23 46 23 46 27 47 27 47 27 48 27 48 20 46 20 46 26 49 26 49 25 49 25 110.3339 -131.16 -11.5592 17.4976 -162.9706 1.2328 -179.0465 60.6195 -62.2132 179.199 -172.4958 -52.3494 65.0397 -53.764 66.3824 -176.2284 68.4068 -171.4468 -54.0577 -175.3929 -55.5479 64.8846 64.597 -175.5579 -55.1255 -55.1448 64.7002 -174.8673 -167.7796 -46.8437 71.8912 -49.9419 70.9941 -170.271 69.3873 -169.6767 -50.9418 -179.563 -59.5896 60.8425 62.3918 -177.6349 -57.2028 -56.7735 63.1999 -176.3681 83.0621 -32.7632 -157.3367 -32.6508 -148.476 86.9504 -156.947 87.2278 -37.3458 36.7092 -142.1 160.1111 -18.6981 -82.6514 98.5394 -36.2207 140.9682 -158.2726 18.9163 86.2245 -96.5866 95.8162 -80.1394 -141.6382 42.4062 -30.6743 153.3701 -166.5313 11.7132 12.2432 -169.5124 164.3811 -13.3922 -12.7586 169.4682 -176.8671 2.8287 -0.8942 178.8016 176.5897 -3.5195 0.5851 -179.524 0.3006 178.3224 -178.0698 -0.048 -178.693 1.1768 -0.6569 179.2129 178.3203 -2.7775 0.7383 179.6405 162.1479 -18.3139 42.269 -138.1928 -76.5776 102.9606 -179.616 0.6803 0.5179 -179.1858 -0.7109 179.0478 -179.6132 0.1455 0.559 -179.657 -179.1395 0.6445 0.0624 -179.9757 -179.8294 0.1326 -179.7362 0.4953 -0.0038 -179.7724 0.0927 179.9582 -179.6905 0.1751 -0.4033 179.7312 179.635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 358.2390999999997 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 1 17.0365 -1.2407 0.4976 17.0889 -56.8961 -123.6236 -161.5986 -20.4118 4.3211 -9.4428 57.1433 -9.5842 -47.5592 -20.4118 4.3211 -9.4428 290.0675 82.2620 4.0114 4.8220 -159.0932 42.8797 49.2031 45.8100 -43.2844 -23.6440 -4525.8439 -5240.1897 -1350.0787 -435.6538 9.0114 50.0712 -385.6261 -4.0259 63.5273 -1818.0332 -1394.2022 -1027.1747 -30.4309 71.6641 -26.4105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:17,18,19,28,27,25,26,21,22,24,20,15,14,8,11,23,13,12,16,10,9,7,6,5,3,2,4,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.4,24.1,25.1,26.1/rA:52OO1O1OO1N4CCC3C3C3C3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s7;s7;s9;s10s12;s6;s12;s1s5s14;s6;s6;s6;s13;s11;s11;s4s15;s20s23;s21;s22;s25s26;s4;s8;s8;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2071024 0.1241328 0.0917903 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= 310 310 310 310 310 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 19394 LenP2D= 58838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.92D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 312 313 313 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1281.19979766228 -1281.27564758383 -0.075849921550 -1281.28502263311 -0.009375049277 -1279.12519199290 2.159830640204 -1281.44464421727 -2.319452224364 -1279.69746870258 1.747175514683 -1281.57207310119 -1.874604398605 -1281.57036982310 0.001703278091 -1281.67325638472 -0.102886561621 -1281.69149310109 -0.018236716373 -1281.69276384355 -0.001270742461 -1281.69302330903 -0.000259465478 -1281.69304245652 -0.000019147488 -1281.69304646165 -0.000004005130 -1281.69288448228 0.000161979367 -1281.69288446504 0.000000017241 -1281.69288504617 -0.000000581129 -1281.69288535599 -0.000000309823 -1281.69288538588 -0.000000029888 -1281.69288538878 -0.000000002902 -1281.69288538902 -0.000000000233 -1281.69288538906 -0.000000000044 -1281.69288538901 0.000000000049 -1281.69288539 23 1.277525681179e+03 -8.354464367129e+03 3.101569031524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803424. IVT= 345998 IEndB= 345998 NGot= 4160749568 MDV= 2704751625 LenX= 2704751625 LenY= 2704643600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.70269222e+00 -4.88124590e-01 1.95770773e-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 52 8 8 8 8 8 7 6 6 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 1 1 0.032989124 0.021373695 -0.003376758 -0.014353346 -0.006937442 -0.056669079 0.004767318 -0.038304676 0.052771159 0.010948888 0.013986467 0.025471575 -0.005544904 -0.035223739 -0.007024228 0.013302681 -0.001858928 0.031131444 0.008665895 -0.001876957 -0.002294575 -0.029822730 -0.014175026 0.001352700 0.012163509 0.005828263 0.029727712 0.003057871 0.028623267 -0.030417220 0.006405068 -0.007179921 -0.002918141 -0.000145940 0.001529025 0.002573601 -0.006222229 -0.016947803 -0.000610829 0.004814216 0.007188984 -0.021498151 -0.005150955 -0.009698761 -0.012619844 -0.000848804 0.025133640 0.000493332 -0.007337262 -0.002639111 -0.005378487 0.005000064 -0.000150273 0.001399683 0.001766705 0.003492861 -0.000582600 0.007948592 0.015528074 0.009372427 -0.007372379 0.008938360 0.003277327 -0.006703370 -0.013715886 -0.001383741 -0.002498102 0.002369165 -0.011412275 0.006496434 0.005383248 0.016489658 -0.005655757 0.008050241 0.002424464 -0.004568664 -0.007833921 -0.000781598 -0.012546889 -0.005628707 0.000731094 0.000623009 0.019126897 -0.018312285 -0.005282750 -0.003252602 -0.002511852 -0.005532623 -0.005000327 0.002502616 -0.001188772 0.003896659 0.001619991 0.002780462 -0.003595132 -0.001266875 -0.000943840 0.003307500 -0.005444286 0.001974640 0.000146021 0.002825112 0.004096515 -0.000692971 -0.002790622 0.001155246 0.004666395 -0.001024843 0.002908491 0.000335185 0.003201563 -0.003972127 0.002694960 -0.000037977 -0.004359384 0.001428337 -0.000197166 0.002137275 -0.000043771 0.003157255 -0.002463672 -0.003313235 -0.001491513 0.000894542 -0.004058881 -0.002169044 -0.000276369 -0.002093438 0.006667430 0.003493429 0.006632626 0.000650660 0.007660807 -0.001099191 -0.001523640 0.001333823 0.006079230 0.000304950 -0.004321448 0.003987235 0.001362630 -0.001194939 -0.005789041 -0.001009040 -0.005975120 -0.001931888 0.000433129 -0.005795134 -0.004341904 -0.003461304 0.000720943 -0.006552404 -0.005283420 0.001971960 0.004209598 0.003549881 0.056669079 0.011858527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1281.73879495495 -1281.73881265127 -0.000017696322 -1281.73881230484 0.000000346427 -1281.73881274551 -0.000000440669 -1281.73881276708 -0.000000021564 -1281.73881277161 -0.000000004537 -1281.73881277184 -0.000000000229 -1281.73881277187 -0.000000000025 -1281.73881277185 0.000000000017 -1281.73881277 9 1.275573366831e+03 -8.236350238643e+03 3.044526383253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803424. IVT= 345998 IEndB= 345998 NGot= 4160749568 MDV= 2704751625 LenX= 2704751625 LenY= 2704643600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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31.287392 41.394629 41.430443 41.453276 41.465309 41.505052 29.115152 29.115936 29.116482 29.116078 29.116265 22.050496 15.956493 15.955411 15.954234 15.955959 15.953436 15.956748 15.955805 15.955684 15.957149 15.957996 15.954520 15.950772 15.954025 15.951236 15.952830 15.954484 15.955320 15.954297 15.954154 15.955524 15.955383 15.956007 2.472385 2.551685 1.952997 2.594331 2.678195 2.683413 1.588527 1.515958 1.537141 1.561809 1.437110 1.423034 1.617863 1.699248 1.657340 1.608672 1.607890 1.642483 1.644996 1.811226 1.672588 1.555476 1.446101 1.439247 1.279517 1.195639 1.512858 1.754311 1.471998 1.399567 1.390132 1.435670 1.328060 1.337718 1.692677 1.424503 1.575455 1.325104 1.226466 1.377640 1.439493 1.322180 1.254518 1.281950 1.342296 1.298198 1.571206 1.471322 1.649139 1.629116 1.620918 1.525985 1.395112 1.730177 1.327133 1.699266 1.696900 1.585776 1.567223 1.870501 1.143911 1.715031 1.988327 1.691317 1.619449 2.033501 2.413022 1.290812 2.116279 1.709633 1.215212 1.843359 1.963513 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57.386125 57.384130 80.069973 105.847688 105.839941 105.841583 105.840946 105.838940 1.275573366831D+03 PT22081S Mon May 8 08:55:12 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S 1.13228 0.85933 0.94487 0.88418 1.02525 1.20512 1.23164 0.14829 0.36348 0.43465 1.13248 0.85914 0.97833 0.84459 0.98892 1.31825 1.08433 0.31949 0.40148 0.18674 1.13245 0.85917 0.97514 0.84182 1.00982 1.26818 1.12085 0.34274 0.36246 0.22253 1.13223 0.85943 0.94301 0.88206 1.27822 1.10658 1.08100 0.44604 0.27382 0.20564 1.13253 0.85911 0.98084 0.85373 1.31170 1.06808 1.00289 0.40122 0.19700 0.33932 1.15944 0.83085 0.83273 0.75218 0.99815 1.00554 0.99628 0.19093 0.17322 0.16895 1.17414 0.81358 0.71488 0.61248 0.90410 0.88480 0.88417 0.03985 0.02334 0.01751 1.17430 0.81400 0.74496 0.68623 0.70598 0.92099 1.00368 0.03411 0.11183 0.25844 1.17451 0.81351 0.78768 0.32729 0.71715 0.92043 0.87500 0.16217 0.16128 0.09980 1.17451 0.81353 0.78523 0.33066 0.71600 0.91123 0.88580 0.16893 0.13931 0.11865 1.17429 0.81378 0.75001 0.37428 0.88089 0.93205 0.81515 -0.14753 -0.28456 0.17942 1.17429 0.81355 0.75709 0.42447 0.78887 0.92778 0.93025 0.19005 -0.04420 -0.19607 1.17424 0.81364 0.75479 0.41054 0.81235 0.91735 0.93309 0.20777 -0.05662 -0.20561 1.17422 0.81403 0.73460 0.67755 0.89865 0.99337 0.78921 0.12076 0.27533 0.03893 1.17422 0.81387 0.74618 0.56706 0.80207 0.91444 0.95839 0.24213 0.12762 0.21831 1.17446 0.81392 0.79807 0.22345 0.87343 0.85554 0.77030 0.04447 0.04577 0.17131 1.17431 0.81418 0.74244 0.70127 0.75287 0.92590 0.99227 0.06196 0.15926 0.20214 1.17429 0.81416 0.74027 0.71566 0.90644 0.93266 0.83590 0.12464 0.17962 0.10993 1.17429 0.81418 0.74048 0.71332 0.99021 0.72049 0.96586 0.20547 0.03624 0.18714 1.17434 0.81395 0.75392 0.55193 0.76460 0.90982 0.96162 0.20574 0.07087 0.18934 1.17431 0.81396 0.75065 0.54341 0.92779 0.93657 0.78350 0.02671 0.20366 0.22221 1.17430 0.81396 0.74995 0.55005 0.94120 0.92448 0.78458 0.07683 0.13646 0.25120 1.17443 0.81391 0.78182 0.27256 0.80860 0.79547 0.94998 0.16725 0.02540 -0.14329 1.17434 0.81405 0.75332 0.55174 0.78816 0.93408 0.90989 0.22523 0.10563 0.07870 1.17438 0.81407 0.75677 0.52529 0.93483 0.93079 0.75896 0.07561 0.04615 0.22610 1.17437 0.81404 0.75520 0.53380 0.92142 0.94556 0.75828 -0.00715 0.14310 0.21838 1.17439 0.81409 0.75758 0.53344 0.94843 0.91702 0.75740 0.13501 -0.01398 0.21414 1.17426 0.81429 0.74960 0.68944 0.97607 0.98377 0.71363 0.18218 0.22844 0.05411 0.51057 0.19719 0.51342 0.21695 0.50746 0.18403 0.50707 0.19158 0.51303 0.17246 0.50872 0.22149 0.50944 0.21948 0.50969 0.21992 0.51011 0.23029 0.50887 0.20956 0.50859 0.20252 0.50957 0.22905 0.50862 0.20101 0.50909 0.21293 0.51463 0.19057 0.52098 0.24200 0.52575 0.23468 0.51152 0.20898 0.51854 0.23870 0.51917 0.23788 0.51839 0.23264 0.51448 0.24115 0.51597 0.25537 0.51312 0.21465 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 52 O O O O O N C C 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 H H -0.229088 -0.113747 -0.135159 -0.208030 -0.146422 -0.108261 -0.068855 -0.454527 -0.038806 -0.043856 0.512220 0.233927 0.238448 -0.516648 -0.564299 0.229285 -0.526587 -0.533572 -0.547693 -0.396123 -0.382752 -0.403024 0.353882 -0.335138 -0.242950 -0.256998 -0.237522 -0.565788 0.292245 0.269639 0.308506 0.301344 0.314508 0.269790 0.271075 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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 52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S 1.13238 0.85929 0.94856 0.90381 1.02138 1.22211 1.17927 0.22073 0.39863 0.36324 1.13255 0.85908 0.97895 0.87131 0.96396 1.33409 1.06401 0.33370 0.40609 0.21199 1.13247 0.85917 0.96541 0.88806 1.03977 1.27703 1.06532 0.32817 0.37697 0.30435 1.13234 0.85933 0.94849 0.89857 1.23956 1.06639 1.12205 0.41930 0.25892 0.28970 1.13254 0.85912 0.97589 0.86822 1.25689 1.03830 1.08095 0.40835 0.25256 0.35675 1.15948 0.83085 0.83281 0.76142 0.99249 0.99742 0.99190 0.18553 0.17002 0.18652 1.17428 0.81370 0.71317 0.66228 0.87660 0.86808 0.87035 0.04537 0.03516 0.00390 1.17446 0.81394 0.74762 0.69717 0.62455 0.94398 1.00407 0.03297 0.12453 0.23281 1.17461 0.81355 0.78495 0.40507 0.68411 0.92234 0.85803 0.17474 0.20528 0.06092 1.17461 0.81356 0.78129 0.42410 0.75137 0.92115 0.78809 0.14099 0.12586 0.16483 1.17440 0.81388 0.74901 0.41644 0.85605 0.80052 0.91820 -0.15336 0.21008 -0.20331 1.17435 0.81364 0.75391 0.48047 0.78820 0.92386 0.89706 0.15099 -0.08428 -0.19177 1.17430 0.81375 0.75007 0.46424 0.82482 0.90927 0.89487 0.11005 -0.10197 -0.14917 1.17432 0.81403 0.73589 0.68169 0.87781 0.95042 0.80817 0.12202 0.19764 0.09825 1.17428 0.81395 0.74481 0.58886 0.81413 0.90501 0.92394 0.23528 0.10311 0.21532 1.17458 0.81395 0.80443 0.21400 0.86602 0.81939 0.76268 0.05365 0.08546 0.10247 1.17431 0.81420 0.73988 0.70383 0.78589 0.89858 0.98303 0.08443 0.15267 0.20485 1.17430 0.81420 0.73862 0.72992 0.91178 1.00055 0.75813 0.13664 0.23171 0.06875 1.17430 0.81421 0.73846 0.71993 0.98307 0.71285 0.97480 0.20350 0.04573 0.18943 1.17439 0.81399 0.75474 0.55797 0.77630 0.91498 0.91857 0.22054 0.06279 0.18562 1.17437 0.81401 0.75118 0.56282 0.93208 0.77480 0.91033 0.12641 0.21328 0.13128 1.17437 0.81400 0.75146 0.56648 0.90064 0.77437 0.94282 0.02367 0.21334 0.22048 1.17451 0.81395 0.78136 0.32137 0.80842 0.79144 0.91569 0.13377 -0.00437 -0.07025 1.17438 0.81406 0.75499 0.56735 0.78243 0.94988 0.87867 0.19580 0.10398 0.10575 1.17442 0.81410 0.75632 0.53609 0.90084 0.76312 0.93852 -0.02163 0.21825 0.14077 1.17442 0.81410 0.75625 0.54036 0.92060 0.76062 0.92149 0.10909 0.20655 0.02753 1.17443 0.81414 0.75784 0.54567 0.92994 0.76007 0.90882 0.11950 0.22243 -0.00275 1.17436 0.81430 0.75102 0.69959 0.91770 0.96801 0.74842 0.15543 0.21971 0.08365 0.50700 0.20873 0.50606 0.20646 0.50409 0.19071 0.50444 0.19896 0.50815 0.19373 0.50681 0.22506 0.50771 0.22708 0.50716 0.22186 0.50869 0.24927 0.50342 0.20142 0.50242 0.18876 0.50752 0.23630 0.50009 0.17883 0.50824 0.23864 0.51140 0.21157 0.51544 0.22220 0.51284 0.20980 0.50781 0.21539 0.51435 0.24662 0.51399 0.24356 0.51387 0.23974 0.51006 0.24963 0.51041 0.25221 0.51021 0.22231 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 52 O O O O O N C C 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 H H -0.249411 -0.155737 -0.236710 -0.234644 -0.229579 -0.108438 -0.062883 -0.396097 -0.083610 -0.085859 0.418081 0.293556 0.309770 -0.460244 -0.518682 0.303365 -0.541667 -0.564595 -0.556265 -0.379881 -0.390552 -0.381633 0.334110 -0.327288 -0.220804 -0.231002 -0.230088 -0.532173 0.284266 0.287484 0.305198 0.296600 0.298115 0.268131 0.265209 0.270972 0.242036 0.295159 0.308817 0.256179 0.321073 0.253125 0.277032 0.262359 0.277359 0.276798 0.239032 0.242454 0.246393 0.240312 0.237384 0.267474 1.00000 5.38146331e+00 -6.74651797e-01 9.00599138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.6783 -1.7148 2.2891 13.9741 -55.8766 -109.8172 -147.0238 -38.6050 18.9207 -19.4808 48.3626 -5.5780 -42.7846 -38.6050 18.9207 -19.4808 299.3712 129.8037 95.1016 22.0966 -229.4799 97.9355 1.1784 6.9421 -53.0788 2.3766 -4289.9507 -5746.5404 -1765.3298 139.4895 -61.8092 273.0684 27.8248 -410.1999 506.7107 -1731.1982 -1221.5815 -1083.7167 -28.5357 106.5611 203.1878 0 -1281.7388128 5.486E-9 1.187E-5 35.9563876,-4.147117,-31.8092705,-28.7018486,14.0671103,-14.4835179 C01 [X(C22H24N1O5)] 4.9556595 -0.7516569 1.1245334 @ 0.000036348 0.000001054 -0.000034039 -0.000003995 0.000010584 -0.000009045 -0.000000224 -0.000002311 0.000012496 0.000006239 -0.000007934 0.000001699 -0.000002420 -0.000012294 0.000006853 -0.000013254 -0.000019631 -0.000021919 0.000015279 0.000013610 -0.000018426 -0.000023158 -0.000001750 0.000028151 -0.000004295 -0.000029762 0.000015605 -0.000001508 -0.000015436 -0.000020353 -0.000006098 0.000009697 0.000027731 -0.000001935 0.000018934 -0.000000551 0.000002218 0.000000594 0.000003732 -0.000008206 -0.000037309 0.000050861 0.000000082 -0.000008267 -0.000001150 -0.000017034 0.000050943 -0.000015405 0.000007307 0.000012402 0.000002283 -0.000006402 -0.000007424 0.000012871 0.000005363 0.000012600 -0.000007873 0.000000682 -0.000009199 -0.000001525 0.000020059 0.000017345 -0.000020480 0.000001906 -0.000011739 -0.000017912 0.000005773 0.000014747 0.000006036 -0.000005209 0.000009512 -0.000009603 -0.000024788 -0.000005309 0.000003316 -0.000000198 0.000004068 -0.000002499 0.000004139 -0.000002684 0.000013163 -0.000006739 -0.000003113 -0.000015354 -0.000002510 -0.000013456 0.000005023 -0.000000686 -0.000005834 0.000008582 0.000012009 0.000005333 -0.000002740 0.000000569 0.000007260 -0.000007893 -0.000000222 -0.000006637 -0.000002297 -0.000003062 -0.000002973 0.000000095 0.000002269 0.000000549 0.000000158 0.000000853 -0.000000870 -0.000002198 -0.000003295 0.000001839 -0.000001263 0.000000594 0.000007421 -0.000000746 0.000002798 0.000001984 0.000002498 -0.000003609 -0.000005454 0.000001446 -0.000000880 0.000000222 0.000009921 0.000000886 -0.000002452 0.000003867 0.000000915 0.000004866 0.000000098 -0.000003148 -0.000009374 0.000002882 0.000003945 0.000006842 -0.000001979 0.000003587 -0.000002368 0.000000904 0.000003203 0.000005853 0.000001773 0.000000575 -0.000004637 -0.000001840 -0.000002366 0.000004777 -0.000001881 0.000002431 0.000002321 -0.000000487 0.000003792 0.000001664 0.000000015 0.000001420 0.000001193 -0.000002601 358.2390999999997 AuxInfo=1/0/N:17,18,19,28,27,25,26,21,22,24,20,15,14,8,11,23,13,12,16,10,9,7,6,5,3,2,4,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.4,24.1,25.1,26.1/rA:52OO1O1OO1N4CCC3C3C3C3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s7;s7;s9;s10s12;s6;s12;s1s5s14;s6;s6;s6;s13;s11;s11;s4s15;s20s23;s21;s22;s25s26;s4;s8;s8;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000039152 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H24NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2390999999997 1 1 AuxInfo=1/0/N:17,18,19,28,27,25,26,21,22,24,20,15,14,8,11,23,13,12,16,10,9,7,6,5,3,2,4,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.4,24.1,25.1,26.1/rA:52OO1O1OO1N4CCC3C3C3C3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s7;s7;s9;s10s12;s6;s12;s1s5s14;s6;s6;s6;s13;s11;s11;s4s15;s20s23;s21;s22;s25s26;s4;s8;s8;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10401.inp" -scrdir="/scratch/" chk=000039152-Freq.chk nprocshared=8 mem=31GB #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 000039152 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 16 16 16 16 16 14 12 12 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 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000073 0.079404 0.024004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.975902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2634.5116766738 328 768 328 101 101 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 52 52 52 1.00e+00 60 F C22H24NO5(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:17,18,19,28,27,25,26,21,22,24,20,15,14,8,11,23,13,12,16,10,9,7,6,5,3,2,4,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.4,24.1,25.1,26.1/rA:52OO1O1OO1N4CCC3C3C3C3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s7;s7;s9;s10s12;s6;s12;s1s5s14;s6;s6;s6;s13;s11;s11;s4s15;s20s23;s21;s22;s25s26;s4;s8;s8;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2071024 0.1241328 0.0917903 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= 23436 NPrTT= 119976 LenC2= 19394 LenP2D= 58838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.92D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 314 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1281.27169954565 -1281.39758850449 -0.125888958841 -1281.46974805196 -0.072159547472 -1280.88537364196 0.584374410001 -1281.69968175611 -0.814308114148 -1281.73476104162 -0.035079285518 -1281.73814506765 -0.003384026026 -1281.73846686321 -0.000321795564 -1281.73851369300 -0.000046829785 -1281.73852581337 -0.000012120372 -1281.73874962365 -0.000223810282 -1281.73874975761 -0.000000133954 -1281.73875025009 -0.000000492484 -1281.73875072382 -0.000000473729 -1281.73875079012 -0.000000066304 -1281.73875079499 -0.000000004864 -1281.73875079547 -0.000000000479 -1281.73875079551 -0.000000000043 -1281.73875079547 0.000000000041 -1281.73875080 19 1.275573776363e+03 -8.236351021859e+03 3.044526818026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473803968. IVT= 346542 IEndB= 346542 NGot= 4160749568 MDV= 2704751081 LenX= 2704751081 LenY= 2704643056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473472810. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 7.09D+02 1.48D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 3.58D+02 2.36D+00. 156 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 9.33D-01 7.18D-02. 156 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 5.31D-04 1.85D-03. 107 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 7.12D-08 2.00D-05. 11 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 5.82D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 2.11D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 745 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.835 24.914 285.978 -28.093 5.960 216.549 560.288 83.414 501.566 -117.040 26.899 485.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5954.600S Mon May 8 09:07:54 2017 -18.93225 -18.90145 -18.89511 -18.86767 -18.86488 -14.28013 -10.17016 -10.11041 -10.10048 -10.09567 -10.09483 -10.08513 -10.08244 -10.07461 -10.06543 -10.04018 -10.04001 -10.03177 -10.02612 -10.02509 -10.02196 -10.02076 -10.01566 -9.99065 -9.98877 -9.98779 -9.98668 -9.98603 -1.14176 -1.07969 -1.07881 -1.06626 -1.06048 -1.05724 -0.91115 -0.87682 -0.85449 -0.84454 -0.82504 -0.81698 -0.80950 -0.79876 -0.76580 -0.75802 -0.75578 -0.72717 -0.70901 -0.69146 -0.66864 -0.64214 -0.63524 -0.62707 -0.62093 -0.61689 -0.60392 -0.60283 -0.59915 -0.57142 -0.56981 -0.56172 -0.55287 -0.54721 -0.53757 -0.52890 -0.52662 -0.52250 -0.51122 -0.50697 -0.50630 -0.50579 -0.50391 -0.50030 -0.49683 -0.49403 -0.48941 -0.48643 -0.48098 -0.47309 -0.46832 -0.46349 -0.46146 -0.45840 -0.45147 -0.44825 -0.43838 -0.42685 -0.42467 -0.41843 -0.40591 -0.39375 -0.38546 -0.38451 -0.38408 -0.37744 -0.36556 -0.34552 -0.32886 -0.31112 -0.30918 -0.30560 -0.30191 -0.21163 -0.18988 -0.18237 -0.12772 -0.12465 -0.12108 -0.11527 -0.10237 -0.08342 -0.07733 -0.07157 -0.06963 -0.05152 -0.03810 -0.02181 -0.01298 -0.00929 -0.00611 0.00199 0.00272 0.00421 0.00617 0.00869 0.01039 0.01201 0.01757 0.02731 0.02951 0.03699 0.03944 0.04809 0.05404 0.05591 0.06252 0.06687 0.06869 0.07336 0.07607 0.08076 0.08314 0.08400 0.08897 0.09464 0.09814 0.10731 0.11320 0.11585 0.11966 0.12976 0.13355 0.13763 0.14000 0.14290 0.14539 0.15272 0.15466 0.16124 0.16317 0.16896 0.17045 0.17491 0.17961 0.18372 0.18707 0.19305 0.19400 0.19910 0.20400 0.20772 0.21212 0.21468 0.21901 0.22092 0.22400 0.22523 0.22986 0.23813 0.24072 0.24688 0.25396 0.26061 0.26339 0.27103 0.27836 0.28323 0.28827 0.29047 0.29216 0.29641 0.30525 0.30736 0.31248 0.31869 0.32326 0.32619 0.33058 0.34017 0.34790 0.35074 0.36330 0.36746 0.37431 0.37655 0.39240 0.39891 0.40863 0.41296 0.42056 0.42389 0.43481 0.44364 0.44864 0.45902 0.46792 0.49033 0.49260 0.49906 0.50217 0.51632 0.52464 0.53582 0.53758 0.54276 0.54683 0.56294 0.57746 0.58543 0.59508 0.60274 0.61323 0.62427 0.64171 0.64704 0.65923 0.66284 0.67650 0.68347 0.69470 0.71014 0.71971 0.73089 0.74051 0.74176 0.77590 0.78517 0.79601 0.80157 0.81608 0.82819 0.83021 0.83613 0.84396 0.85345 0.86363 0.87257 0.89032 0.90263 0.90613 0.90978 0.91706 0.91922 0.92732 0.94139 0.96046 0.96945 0.97518 0.98896 0.99336 0.99956 1.00597 1.01031 1.02054 1.03062 1.04323 1.06380 1.07061 1.07850 1.08279 1.09774 1.10666 1.12601 1.13774 1.15263 1.15892 1.16603 1.18679 1.22192 1.23654 1.26775 1.28350 1.32253 1.35088 1.39289 1.43467 1.59530 1.62982 1.66447 1.68924 1.74854 22.17651 22.26932 22.29039 22.36525 22.40195 22.42170 22.42515 22.43557 22.43891 22.45924 22.47110 22.47960 22.49136 22.49853 22.55231 22.57485 22.59480 22.60632 22.61025 22.65219 22.69317 22.70059 31.28740 41.39463 41.43045 41.45328 41.46532 41.50508 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 52 O O O O O N C C 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 H H -0.249490 -0.155736 -0.236950 -0.234635 -0.229635 -0.108370 -0.062789 -0.396081 -0.083591 -0.085016 0.418106 0.293382 0.309288 -0.460290 -0.518463 0.303393 -0.541717 -0.564518 -0.556278 -0.379595 -0.390673 -0.381663 0.333941 -0.327376 -0.220836 -0.231132 -0.230036 -0.532180 0.284303 0.287420 0.305184 0.296625 0.298095 0.268149 0.265216 0.270962 0.242001 0.295133 0.308813 0.256184 0.321075 0.253134 0.276947 0.262383 0.277366 0.276837 0.239056 0.242505 0.246377 0.240313 0.237386 0.267476 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.249490 -0.155736 -0.236950 -0.234635 -0.229635 -0.108370 -0.062789 0.175642 -0.083591 -0.085016 0.418106 0.293382 0.309288 0.141520 -0.220368 0.303393 0.262610 0.281429 0.274114 -0.102648 -0.128290 -0.104297 0.333941 -0.050539 0.018219 0.011373 0.016341 0.212995 1.00000 4.14534758e+00 -3.00352951e+00 -4.26104452e-01 3.02835068e+02 2.49137726e+01 2.85977589e+02 -2.80933634e+01 5.95994093e+00 2.16548599e+02 -5.7968 -2.0041 -0.0009 -0.0006 -0.0006 6.1037 15.5473 25.4642 29.1938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4615 25.3499 29.1420 40.0180 48.1345 56.0516 66.8996 88.2990 111.3613 124.3249 134.9679 141.2543 148.6094 164.5658 184.6620 194.3582 210.2557 216.9228 231.0352 247.6490 253.0174 266.0284 275.3477 283.4783 291.0989 301.5894 316.6089 325.4840 347.0923 372.7935 402.3949 412.8702 416.5208 425.4484 430.0163 476.0885 493.6326 503.6477 510.4087 539.6092 554.0786 562.2204 589.5498 614.3463 651.6642 669.7873 679.2514 696.4436 706.3504 716.8793 730.2169 741.1305 770.5261 787.7594 830.5462 847.2339 859.8633 861.4759 884.9475 886.9381 891.9349 897.9762 938.1282 940.6270 947.5358 954.7095 964.9996 981.5861 985.6803 988.7979 989.6461 994.6210 1008.5796 1031.7442 1051.3068 1077.9329 1085.0326 1105.3326 1108.0651 1111.9023 1115.4060 1145.4524 1154.7180 1159.1840 1166.6871 1180.4235 1184.7989 1186.7199 1203.1225 1222.2773 1224.9882 1250.2937 1266.3981 1275.4037 1290.4957 1293.3947 1327.5164 1341.3761 1359.2798 1376.3313 1391.3165 1415.0707 1426.6853 1432.6596 1433.6123 1436.1030 1449.6781 1453.9894 1457.9659 1460.4356 1469.3093 1470.5162 1470.7912 1473.4762 1479.4963 1479.7791 1480.7356 1488.8073 1506.1354 1567.2533 1583.2908 1589.0982 1603.1591 1619.1919 1649.9328 1651.0721 2984.2559 3023.2903 3025.0467 3032.4438 3038.0327 3048.9441 3083.8818 3116.4024 3130.6638 3135.8285 3139.0266 3141.2936 3143.6854 3144.8992 3149.7806 3151.4001 3152.0946 3157.1330 3157.6216 3159.8521 3169.2069 3173.7853 3173.8343 3178.8472 5.2575 4.0660 4.8745 3.5196 4.6411 3.9264 4.0596 4.6943 3.9486 5.0474 3.3768 4.8054 4.3986 4.6713 4.7742 1.9795 1.3983 1.8291 3.9830 2.2584 1.4201 5.4419 1.2926 2.0867 4.8000 5.3367 8.3238 3.9381 2.4369 3.3983 2.8599 3.0458 3.5029 2.3238 4.0688 4.4881 3.0909 4.0386 4.7440 6.3834 4.0671 6.2761 6.2350 6.4017 5.3145 4.0864 6.3358 5.6039 2.0872 5.4373 4.3282 4.8230 1.7763 4.0569 6.1510 2.8725 1.8035 1.2476 3.8481 3.8212 3.1428 2.0500 1.5279 2.4480 4.8891 4.6197 4.9201 1.8126 1.8128 2.3016 1.6924 2.7309 1.3251 2.3327 1.1973 2.0734 2.4798 1.3726 1.9215 1.2573 1.3012 2.2641 1.5770 2.4885 2.8539 1.0552 2.2386 1.5316 1.1251 1.9925 2.3959 1.2824 1.9701 1.8042 3.9598 1.5101 1.3694 1.2510 1.5484 6.5440 5.5487 1.1377 1.1420 1.0898 1.2885 2.1775 1.0536 1.1159 1.1220 1.6594 1.0617 1.7113 1.0924 1.0476 1.1941 2.0924 2.0776 1.0539 1.0575 8.0934 9.1495 6.1391 5.8147 7.6724 8.4475 11.9999 1.0322 1.0317 1.0323 1.0335 1.0593 1.0571 1.1054 1.1042 1.1107 1.0856 1.1054 1.0881 1.1054 1.1060 1.1060 1.1012 1.0924 1.0894 1.1058 1.0964 1.1047 1.0961 1.0981 1.0972 0.0007 0.0015 0.0024 0.0033 0.0063 0.0073 0.0107 0.0216 0.0289 0.0460 0.0362 0.0565 0.0572 0.0745 0.0959 0.0441 0.0364 0.0507 0.1253 0.0816 0.0536 0.2269 0.0577 0.0988 0.2396 0.2860 0.4916 0.2458 0.1730 0.2783 0.2728 0.3059 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