Gaussian 09 GINC-KIMIK2150 CBGUSER 000005858 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:20,14,15,16,19,13,18,10,9,8,11,21,17,22,12,6,5,4,3,7,2,1/CRV:12.3,13.3,14.3,21.1/rA:52OO1CCCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s15;s17;s2s19s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1451.inp" -scrdir="/scratch/" chk=000005858.chk nprocshared=12 mem=21GB #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 000005858 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 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 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R55 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 7 46 22 4 7 8 14 5 9 23 6 13 24 10 12 25 11 15 10 26 27 11 28 29 30 31 32 33 17 18 34 16 35 36 37 38 39 20 40 41 17 42 43 21 19 44 45 22 47 48 49 50 51 22 52 1.4258 0.9716 1.2288 1.5445 1.5603 1.5375 1.5567 1.5322 1.525 1.1006 1.5568 1.5342 1.0969 1.5496 1.5595 1.1014 1.5519 1.5338 1.5396 1.0964 1.0965 1.5401 1.0951 1.0959 1.0959 1.0961 1.0971 1.0907 1.5233 1.5427 1.0993 1.5247 1.0961 1.0976 1.0927 1.0946 1.0965 1.514 1.0969 1.0943 1.5086 1.0976 1.0967 1.3426 1.5185 1.0985 1.096 1.5064 1.0953 1.0953 1.0935 1.0917 1.0969 1.4809 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 7 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 13 5 5 5 10 10 12 1 1 1 3 3 11 3 3 3 10 10 26 4 4 4 11 11 28 6 6 6 8 8 30 7 7 7 9 9 32 6 6 6 17 17 18 5 5 5 16 16 35 3 3 3 37 37 38 7 7 7 20 20 40 13 13 13 17 17 42 12 12 16 12 12 12 19 19 44 18 18 18 22 22 47 15 15 15 49 49 50 17 17 22 2 2 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 46 7 8 14 8 14 14 5 9 23 9 23 23 6 13 24 13 24 24 10 12 25 12 25 25 3 11 15 11 15 15 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 17 18 34 18 34 34 16 35 36 35 36 36 37 38 39 38 39 39 20 40 41 40 41 41 17 42 43 42 43 43 16 21 21 19 44 45 44 45 45 22 47 48 47 48 48 49 50 51 50 51 51 22 52 52 19 21 21 109.0133 100.5691 107.7111 113.5143 117.0033 109.3989 108.6154 112.8806 103.495 109.039 118.5255 106.1738 106.3435 109.0448 111.9188 109.5998 109.7715 109.1375 107.3222 111.9101 111.0954 107.1129 112.5234 106.3751 107.4558 111.8431 109.0255 106.605 103.1718 115.6906 110.404 112.0112 110.6279 110.5541 107.2948 109.6846 106.4678 104.606 111.7095 111.5216 111.2147 110.3701 107.4658 113.4267 109.7849 109.8621 110.0708 107.3064 106.106 106.9587 111.5281 114.8436 109.2359 108.2344 105.9271 111.1253 110.4563 108.3815 111.776 106.8815 108.0477 110.7301 110.3161 110.2546 108.6475 109.8574 106.9478 113.1251 112.4678 110.4607 106.7161 106.6061 107.094 111.1402 109.5002 112.2237 107.3577 108.9285 107.5079 112.3853 109.2198 108.8156 108.3005 111.3965 106.5358 116.2819 123.8801 119.8069 112.6465 109.6682 110.1332 108.7605 108.5074 106.95 110.123 109.446 111.382 108.764 108.6659 108.4025 113.0911 113.9124 108.6504 108.8162 106.1888 105.6336 120.6542 122.1878 117.0085 122.0824 120.0618 117.7055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 46 46 46 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 13 13 13 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 10 10 10 25 25 25 1 1 1 3 3 3 15 15 15 1 1 1 3 3 3 11 11 11 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 18 18 34 34 6 6 6 17 17 17 34 34 34 5 5 5 35 35 35 36 36 36 7 7 7 40 40 40 41 41 41 13 13 42 42 43 43 12 12 16 16 12 12 12 44 44 44 45 45 45 18 18 47 47 48 48 17 17 52 52 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 3 11 15 5 9 23 5 9 23 5 9 23 1 11 15 1 11 15 1 11 15 10 26 27 10 26 27 10 26 27 37 38 39 37 38 39 37 38 39 6 13 24 6 13 24 6 13 24 11 28 29 11 28 29 11 28 29 10 12 25 10 12 25 10 12 25 16 35 36 16 35 36 16 35 36 8 30 31 8 30 31 8 30 31 17 18 34 17 18 34 17 18 34 9 32 33 9 32 33 9 32 33 20 40 41 20 40 41 20 40 41 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 16 21 16 21 16 21 19 44 45 19 44 45 19 44 45 17 42 43 17 42 43 17 42 43 49 50 51 49 50 51 49 50 51 12 21 12 21 12 21 22 52 22 52 22 47 48 22 47 48 22 47 48 2 21 2 21 2 21 2 19 2 19 150.7868 37.3396 -81.8474 175.4005 46.0303 -66.8588 -61.6127 169.0171 56.128 58.6787 -70.6916 176.4194 -156.6506 -39.6178 81.0406 87.0911 -155.8761 -35.2177 -36.9152 80.1177 -159.2239 56.2285 -63.4281 178.8853 168.491 48.8344 -68.8522 -67.1057 173.2377 55.5511 -58.7106 62.2909 -178.1183 -170.136 -49.1345 70.4563 61.0676 -177.9309 -58.3401 59.7171 -178.6385 -59.6939 -179.1071 -57.4627 61.4819 -59.6932 61.9511 -179.1042 -34.2525 -154.6668 85.0506 -160.0936 79.4921 -40.7905 80.5805 -39.8338 -160.1164 -52.0439 -178.7492 64.1738 -174.9821 58.3126 -58.7644 67.6538 -59.0516 -176.1285 179.1717 58.8617 -59.0393 -59.6029 -179.9128 62.1861 58.8892 -61.4208 -179.3218 49.8648 -73.7315 169.9466 175.7927 52.1964 -64.1255 -66.7992 169.6044 53.2826 -50.8382 -175.4907 66.3197 -177.2055 58.142 -60.0475 66.0291 -58.6234 -176.813 138.4158 19.0384 -101.4733 19.41 -99.9674 139.5209 -104.79 135.8327 15.321 59.6237 -58.8175 -178.1212 -175.3253 66.2335 -53.0702 -58.6624 -177.1036 63.5928 -52.5449 70.8949 -174.0682 69.0466 -167.5136 -52.4767 -175.694 -52.2542 62.7827 8.8884 129.7344 -115.3702 129.6319 -109.5221 5.3733 -111.1878 9.6582 124.5537 46.7095 -135.3301 170.6143 -11.4254 -71.3598 106.6005 166.6493 45.3711 -72.0666 42.3693 -78.909 163.6533 -74.9571 163.7647 46.327 54.2038 -66.0097 178.0638 175.5039 55.2904 -60.6361 -67.8181 171.9684 56.0419 -54.9174 70.0136 -172.5491 64.8074 -170.2616 -52.8242 -179.0632 -54.1322 63.3052 -48.6839 133.2675 72.0601 -105.9884 -171.0964 10.8551 -5.5108 179.0685 172.3815 -3.0392 -56.0436 -175.5599 64.5876 65.7501 -53.7661 -173.6187 -178.2491 62.2347 -57.6178 -144.9102 39.5472 -24.9802 159.4772 92.8393 -82.7032 175.1045 -9.259 -9.245 166.3915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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= 18528 NPrTT= 92358 LenC2= 16438 LenP2D= 52201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.67D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00223 0.00243 0.00339 0.00452 0.00480 0.00529 0.00566 0.00635 0.00818 0.00855 0.01116 0.01164 0.01453 0.01726 0.01964 0.02161 0.02411 0.02706 0.02804 0.03284 0.03318 0.03525 0.03536 0.03722 0.03748 0.03915 0.04021 0.04269 0.04385 0.04511 0.04664 0.04721 0.04761 0.04801 0.04905 0.05024 0.05065 0.05161 0.05206 0.05264 0.05301 0.05379 0.05420 0.05468 0.05567 0.05720 0.05736 0.05894 0.05994 0.06020 0.06072 0.06578 0.07031 0.07215 0.07417 0.07489 0.07875 0.08058 0.08130 0.08375 0.08400 0.08436 0.08669 0.08872 0.09078 0.09387 0.09502 0.09928 0.11106 0.11554 0.11678 0.11899 0.12499 0.13191 0.13733 0.14696 0.15292 0.15828 0.15965 0.16004 0.16017 0.16053 0.16103 0.16212 0.16429 0.17207 0.17340 0.17944 0.19087 0.19341 0.20196 0.21606 0.21831 0.23241 0.23587 0.24871 0.25645 0.26151 0.26519 0.26903 0.27112 0.27429 0.27619 0.28270 0.28442 0.28785 0.29067 0.29147 0.29213 0.29429 0.29549 0.29986 0.30727 0.31230 0.31852 0.32859 0.33541 0.33716 0.33785 0.33848 0.33949 0.33960 0.34001 0.34039 0.34047 0.34066 0.34071 0.34099 0.34120 0.34125 0.34130 0.34144 0.34157 0.34187 0.34219 0.34222 0.34234 0.34306 0.34333 0.34425 0.34616 0.34657 0.34887 0.35221 0.35454 0.40469 0.52856 0.55539 0.88052 RFO step: Lambda=-2.95484599D-07. 1 2 3 0.00123610 0.00000179 0.00000000 0.00000158 0.00000026 0.00000026 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 R55 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 2.80047 1.87127 2.39947 2.95064 2.98489 2.92604 2.93964 2.91375 2.92937 2.10483 2.94959 2.91720 2.10153 2.93846 2.96716 2.10722 2.97921 2.94014 2.93668 2.09360 2.09262 2.95961 2.08724 2.09166 2.09512 2.09003 2.08809 2.08780 2.89015 2.93338 2.10957 2.92470 2.09109 2.09704 2.08495 2.08517 2.08253 2.92330 2.08975 2.09250 2.86712 2.10238 2.08902 2.59313 2.91563 2.09650 2.08738 2.88830 2.08655 2.09858 2.09312 2.08896 2.08785 2.79039 2.07499 1.89107 1.76286 1.88722 1.96227 2.04944 1.88590 1.91347 1.97456 1.81738 1.86608 2.07378 1.84786 1.87348 1.90286 1.95939 1.90180 1.92040 1.89795 1.88039 1.95533 1.95537 1.85791 1.94696 1.87726 1.86459 1.87924 1.95162 1.88973 1.79488 1.98678 1.96015 1.94328 1.91918 1.93059 1.88169 1.91724 1.86978 1.82105 1.95737 1.92694 1.95413 1.93635 1.86926 1.97488 1.90549 1.91299 1.92333 1.88879 1.85444 1.87173 1.89627 1.94639 1.93819 1.93954 1.87205 1.94179 1.94137 1.86022 1.94973 1.86958 1.89690 1.93641 1.92567 1.90944 1.90752 1.91516 1.86840 1.95529 1.95475 1.90985 1.88091 1.89287 1.86707 2.00662 1.88986 1.90706 1.88708 1.89883 1.86966 1.97102 1.88088 1.93895 1.88454 1.92260 1.86120 2.03840 2.13735 2.10691 1.97595 1.89216 1.91846 1.90081 1.90686 1.86629 1.94603 1.95128 1.91878 1.90035 1.87687 1.86738 1.95343 1.96353 1.92265 1.88768 1.85753 1.87422 2.15753 2.10366 2.02028 2.13314 2.12873 2.01990 -3.13689 1.18703 -0.98153 3.06458 0.78872 -1.19125 -1.05658 2.95075 0.97078 1.05831 -1.21754 3.08567 -2.75876 -0.69561 1.42943 1.47784 -2.74218 -0.61714 -0.69616 1.36700 -2.79115 0.97836 -1.10606 3.11541 2.95651 0.87210 -1.18962 -1.16653 3.03224 0.97052 -1.08629 1.02964 3.09697 -3.01653 -0.90060 1.16672 1.01351 3.12944 -1.08642 1.02311 -3.12750 -1.04598 -3.12119 -0.98862 1.09290 -1.01501 1.11756 -3.08410 -0.56275 -2.68138 1.51872 -2.77815 1.38639 -0.69669 1.41193 -0.70671 -2.78980 -0.91854 -3.12201 1.12893 -3.07447 1.00524 -1.02700 1.15296 -1.05051 -3.08275 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0.00025 -0.00005 0.00003 0.00006 -0.00008 0.00000 0.00003 -0.00008 0.00000 0.00003 0.00027 0.00024 0.00026 0.00030 0.00027 0.00029 0.00028 0.00025 0.00027 -0.00012 -0.00018 -0.00010 -0.00014 -0.00020 -0.00011 -0.00025 -0.00031 -0.00023 -0.00028 -0.00012 -0.00012 -0.00024 -0.00008 -0.00008 -0.00021 -0.00005 -0.00005 -0.00001 0.00011 0.00020 0.00024 0.00035 0.00045 -0.00021 -0.00009 0.00000 0.00060 0.00061 0.00064 0.00059 0.00060 0.00063 0.00094 0.00095 0.00098 0.00029 0.00032 0.00025 0.00040 0.00043 0.00036 0.00018 0.00022 0.00015 -0.00014 -0.00038 -0.00060 -0.00028 -0.00052 -0.00074 -0.00037 -0.00062 -0.00084 0.00032 0.00038 0.00012 0.00017 0.00023 0.00028 -0.00006 -0.00002 0.00000 0.00017 0.00021 0.00023 -0.00003 0.00001 0.00003 -0.00018 -0.00024 -0.00012 -0.00019 -0.00024 -0.00012 -0.00021 -0.00027 -0.00015 0.00141 0.00160 0.00149 0.00148 0.00166 0.00155 0.00123 0.00141 0.00130 -0.00013 -0.00018 -0.00009 -0.00014 -0.00012 -0.00017 -0.00045 -0.00008 -0.00040 -0.00002 -0.00029 -0.00012 -0.00016 -0.00031 -0.00014 -0.00018 -0.00029 -0.00012 -0.00016 -0.00012 0.00009 -0.00022 -0.00001 -0.00022 -0.00001 0.00051 0.00030 0.00015 -0.00006 0.00067 0.00001 0.00010 0.00013 0.00008 -0.00004 -0.00003 0.00016 -0.00020 -0.00004 -0.00001 -0.00010 -0.00009 -0.00007 0.00011 -0.00007 -0.00027 -0.00023 -0.00001 -0.00006 -0.00005 -0.00024 -0.00002 -0.00001 -0.00004 -0.00004 -0.00008 -0.00007 -0.00008 -0.00015 -0.00007 0.00002 -0.00005 -0.00006 -0.00005 -0.00001 -0.00004 -0.00004 -0.00008 0.00002 -0.00019 -0.00004 -0.00004 0.00012 -0.00010 -0.00003 -0.00004 -0.00020 -0.00008 0.00002 -0.00004 -0.00008 -0.00004 -0.00020 -0.00008 -0.00043 -0.00026 0.00005 0.00011 0.00002 -0.00011 0.00017 0.00005 -0.00004 0.00002 0.00011 -0.00016 0.00001 -0.00012 -0.00008 0.00000 0.00017 -0.00005 0.00007 -0.00015 0.00007 0.00011 -0.00005 0.00010 -0.00006 -0.00015 -0.00042 0.00002 -0.00006 0.00017 0.00041 0.00014 0.00001 0.00006 -0.00009 -0.00007 -0.00007 0.00004 -0.00015 0.00012 0.00014 0.00002 -0.00016 0.00010 -0.00014 0.00007 0.00001 0.00001 -0.00006 0.00001 -0.00011 0.00020 -0.00003 0.00006 -0.00013 -0.00022 -0.00006 -0.00001 0.00001 0.00023 0.00008 0.00004 -0.00008 0.00002 0.00001 0.00001 0.00001 0.00009 -0.00004 -0.00005 -0.00006 0.00002 0.00005 0.00039 0.00012 -0.00004 -0.00011 -0.00029 -0.00010 0.00007 -0.00005 -0.00009 0.00001 0.00010 -0.00004 0.00004 -0.00005 0.00002 -0.00023 0.00000 0.00009 0.00007 0.00011 -0.00004 -0.00010 0.00013 -0.00004 0.00004 0.00003 -0.00006 0.00022 0.00008 -0.00009 -0.00010 -0.00010 -0.00004 -0.00018 -0.00017 0.00033 -0.00011 -0.00002 0.00012 0.00134 0.00171 0.00146 0.00036 0.00021 0.00020 0.00027 0.00012 0.00012 0.00058 0.00044 0.00043 0.00014 -0.00044 0.00011 0.00024 -0.00033 0.00022 0.00010 -0.00048 0.00007 -0.00051 -0.00050 -0.00046 -0.00079 -0.00078 -0.00073 -0.00078 -0.00077 -0.00073 -0.00100 -0.00104 -0.00104 -0.00068 -0.00073 -0.00073 -0.00075 -0.00079 -0.00079 0.00023 0.00030 0.00035 0.00031 0.00039 0.00044 0.00027 0.00035 0.00040 0.00004 -0.00007 0.00014 -0.00007 -0.00018 0.00003 0.00005 -0.00005 0.00016 -0.00041 -0.00027 -0.00030 -0.00034 -0.00021 -0.00024 -0.00050 -0.00037 -0.00040 0.00059 0.00061 0.00063 0.00050 0.00052 0.00054 0.00058 0.00060 0.00063 0.00025 0.00027 0.00038 0.00018 0.00020 0.00031 0.00013 0.00015 0.00026 -0.00013 0.00007 0.00002 0.00005 0.00025 0.00021 0.00000 0.00020 0.00015 0.00016 0.00025 0.00036 0.00055 0.00065 0.00076 0.00017 0.00026 0.00038 0.00176 0.00156 0.00163 0.00169 0.00149 0.00156 0.00201 0.00181 0.00188 0.00019 0.00009 0.00003 0.00023 0.00013 0.00007 0.00006 -0.00004 -0.00010 -0.00036 -0.00050 -0.00065 -0.00044 -0.00058 -0.00073 -0.00054 -0.00068 -0.00083 0.00042 0.00052 0.00018 0.00028 0.00042 0.00052 0.00001 0.00006 0.00006 0.00034 0.00039 0.00039 0.00000 0.00005 0.00005 -0.00026 -0.00027 -0.00014 -0.00033 -0.00034 -0.00021 -0.00031 -0.00033 -0.00020 0.00271 0.00280 0.00275 0.00304 0.00313 0.00308 0.00271 0.00280 0.00275 -0.00030 -0.00039 -0.00031 -0.00041 -0.00031 -0.00040 -0.00082 -0.00029 -0.00072 -0.00019 -0.00048 -0.00055 -0.00053 -0.00057 -0.00064 -0.00062 -0.00052 -0.00059 -0.00057 -0.00004 0.00008 0.00008 0.00020 0.00005 0.00016 0.00073 0.00062 0.00020 0.00009 2.80115 1.87128 2.39957 2.95077 2.98497 2.92600 2.93962 2.91391 2.92917 2.10479 2.94958 2.91711 2.10144 2.93839 2.96727 2.10715 2.97894 2.93991 2.93667 2.09354 2.09257 2.95937 2.08722 2.09165 2.09508 2.08999 2.08801 2.08773 2.89007 2.93323 2.10949 2.92472 2.09104 2.09698 2.08490 2.08516 2.08249 2.92326 2.08968 2.09252 2.86694 2.10235 2.08898 2.59325 2.91554 2.09647 2.08734 2.88809 2.08647 2.09860 2.09309 2.08888 2.08781 2.79019 2.07491 1.89064 1.76261 1.88726 1.96239 2.04946 1.88579 1.91363 1.97460 1.81734 1.86611 2.07389 1.84770 1.87350 1.90273 1.95932 1.90180 1.92057 1.89791 1.88046 1.95518 1.95544 1.85802 1.94690 1.87735 1.86453 1.87909 1.95119 1.88974 1.79481 1.98695 1.96056 1.94342 1.91919 1.93066 1.88160 1.91717 1.86971 1.82109 1.95722 1.92707 1.95427 1.93637 1.86911 1.97499 1.90536 1.91306 1.92334 1.88880 1.85438 1.87173 1.89616 1.94659 1.93816 1.93961 1.87192 1.94157 1.94131 1.86021 1.94974 1.86981 1.89698 1.93644 1.92559 1.90946 1.90753 1.91517 1.86841 1.95538 1.95471 1.90980 1.88086 1.89289 1.86712 2.00701 1.88998 1.90702 1.88697 1.89855 1.86955 1.97109 1.88082 1.93886 1.88455 1.92270 1.86116 2.03843 2.13730 2.10693 1.97572 1.89216 1.91854 1.90089 1.90697 1.86625 1.94593 1.95140 1.91874 1.90039 1.87690 1.86732 1.95365 1.96361 1.92256 1.88758 1.85744 1.87419 2.15735 2.10349 2.02061 2.13304 2.12871 2.02001 -3.13555 1.18874 -0.98007 3.06493 0.78893 -1.19105 -1.05631 2.95087 0.97089 1.05890 -1.21711 3.08610 -2.75863 -0.69604 1.42955 1.47809 -2.74251 -0.61693 -0.69606 1.36652 -2.79108 0.97785 -1.10656 3.11495 2.95572 0.87132 -1.19036 -1.16732 3.03147 0.96979 -1.08729 1.02860 3.09593 -3.01722 -0.90133 1.16600 1.01276 3.12865 -1.08722 1.02334 -3.12720 -1.04563 -3.12088 -0.98823 1.09334 -1.01474 1.11791 -3.08370 -0.56271 -2.68145 1.51886 -2.77823 1.38621 -0.69666 1.41198 -0.70676 -2.78964 -0.91896 -3.12229 1.12863 -3.07482 1.00504 -1.02723 1.15245 -1.05088 -3.08315 -3.13596 1.03059 -1.02050 -1.01348 -3.13011 1.10198 1.05320 -1.06343 -3.11452 0.90178 -1.24694 3.01173 3.10975 0.96103 -1.06349 -1.13418 3.00028 0.97576 -0.87250 -3.05811 1.16006 -3.08032 1.01725 -1.04776 1.15584 -1.02977 -3.09478 2.37475 0.27852 -1.78112 0.36358 -1.73265 2.49090 -1.77981 2.40715 0.34751 1.03377 -1.07846 -3.10918 3.12277 1.01054 -1.02018 -1.12943 3.04152 1.01080 -0.93726 1.20149 -3.06090 1.16935 -2.97508 -0.95428 -3.08212 -0.94337 1.07743 0.11664 2.18588 -2.01505 2.23734 -1.97660 0.10566 -1.95862 0.11063 2.19289 0.78928 -2.38688 2.97018 -0.20598 -1.23739 1.86964 2.91926 0.80820 -1.22611 0.73822 -1.37284 2.87603 -1.32120 2.85093 0.81661 0.91595 -1.16402 3.08635 3.04317 0.96320 -1.06961 -1.19615 3.00706 0.97425 -1.12575 1.00409 3.09452 0.98812 3.11797 -1.07479 3.01266 -1.14068 0.94975 -0.82049 2.35502 1.25732 -1.85035 -2.99971 0.17580 -0.12147 3.08632 2.98423 -0.09116 -0.95734 -3.08935 1.12250 1.14878 -0.98323 -3.05456 -3.10157 1.04960 -1.02173 -2.57063 0.62734 -0.40947 2.78850 1.60801 -1.47721 3.09775 -0.10006 -0.10716 2.97822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000020 0.009711 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.919135e-07 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 R55 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 7 46 22 4 7 8 14 5 9 23 6 13 24 10 12 25 11 15 10 26 27 11 28 29 30 31 32 33 17 18 34 16 35 36 37 38 39 20 40 41 17 42 43 21 19 44 45 22 47 48 49 50 51 22 52 1.4819 0.9902 1.2697 1.5614 1.5795 1.5484 1.5556 1.5419 1.5502 1.1138 1.5609 1.5437 1.1121 1.555 1.5702 1.1151 1.5765 1.5559 1.554 1.1079 1.1074 1.5662 1.1045 1.1069 1.1087 1.106 1.105 1.1048 1.5294 1.5523 1.1163 1.5477 1.1066 1.1097 1.1033 1.1034 1.102 1.5469 1.1059 1.1073 1.5172 1.1125 1.1055 1.3722 1.5429 1.1094 1.1046 1.5284 1.1042 1.1105 1.1076 1.1054 1.1048 1.4766 1.098 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 7 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 13 5 5 5 10 10 12 1 1 1 3 3 11 3 3 3 10 10 26 4 4 4 11 11 28 6 6 6 8 8 30 7 7 7 9 9 32 6 6 6 17 17 18 5 5 5 16 16 35 3 3 3 37 37 38 7 7 7 20 20 40 13 13 13 17 17 42 12 12 16 12 12 12 19 19 44 18 18 18 22 22 47 15 15 15 49 49 50 17 17 22 2 2 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 46 7 8 14 8 14 14 5 9 23 9 23 23 6 13 24 13 24 24 10 12 25 12 25 25 3 11 15 11 15 15 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 17 18 34 18 34 34 16 35 36 35 36 36 37 38 39 38 39 39 20 40 41 40 41 41 17 42 43 42 43 43 16 21 21 19 44 45 44 45 45 22 47 48 47 48 48 49 50 51 50 51 51 22 52 52 19 21 21 108.3504 101.0045 108.1295 112.4299 117.4244 108.0542 109.6335 113.1337 104.1285 106.9185 118.8188 105.8746 107.3427 109.0257 112.2649 108.9651 110.0311 108.7446 107.7384 112.032 112.0347 106.4501 111.5524 107.5588 106.8332 107.6725 111.8195 108.2733 102.8388 113.8341 112.3082 111.3418 109.9611 110.6149 107.8127 109.8499 107.1304 104.3384 112.1493 110.4057 111.9634 110.9449 107.101 113.1525 109.1767 109.6061 110.1989 108.2197 106.2514 107.242 108.6482 111.52 111.0504 111.1277 107.2608 111.2564 111.2323 106.5827 111.7111 107.119 108.6845 110.9479 110.3328 109.4028 109.2931 109.7306 107.0515 112.03 111.9991 109.4266 107.7685 108.4535 106.975 114.9711 108.281 109.2662 108.1218 108.7951 107.1234 112.9314 107.7662 111.0937 107.9762 110.1569 106.6387 116.7915 122.4614 120.717 113.2135 108.413 109.9194 108.9085 109.255 106.9307 111.4992 111.8 109.9379 108.8819 107.5368 106.9929 111.9233 112.5022 110.1595 108.1561 106.4287 107.3851 123.6175 120.5306 115.7535 122.22 121.967 115.7315 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 46 46 46 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 13 13 13 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 10 10 10 25 25 25 1 1 1 3 3 3 15 15 15 1 1 1 3 3 3 11 11 11 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 18 18 34 34 6 6 6 17 17 17 34 34 34 5 5 5 35 35 35 36 36 36 7 7 7 40 40 40 41 41 41 13 13 42 42 43 43 12 12 16 16 12 12 12 44 44 44 45 45 45 18 18 47 47 48 48 17 17 52 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 3 11 15 5 9 23 5 9 23 5 9 23 1 11 15 1 11 15 1 11 15 10 26 27 10 26 27 10 26 27 37 38 39 37 38 39 37 38 39 6 13 24 6 13 24 6 13 24 11 28 29 11 28 29 11 28 29 10 12 25 10 12 25 10 12 25 16 35 36 16 35 36 16 35 36 8 30 31 8 30 31 8 30 31 17 18 34 17 18 34 17 18 34 9 32 33 9 32 33 9 32 33 20 40 41 20 40 41 20 40 41 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 16 21 16 21 16 21 19 44 45 19 44 45 19 44 45 17 42 43 17 42 43 17 42 43 49 50 51 49 50 51 49 50 51 12 21 12 21 12 21 22 52 22 52 22 47 48 22 47 48 22 47 48 2 21 2 21 2 21 2 19 2 -179.7303 68.0119 -56.2375 175.5873 45.1902 -68.2539 -60.5375 169.0655 55.6214 60.637 -69.7601 176.7958 -158.0656 -39.8552 81.9006 84.6741 -157.1156 -35.3597 -39.8872 78.3231 -159.9211 56.0557 -63.3723 178.4999 169.3956 49.9675 -68.1603 -66.8373 173.7346 55.6068 -62.2399 58.9942 177.443 -172.8347 -51.6006 66.8483 58.0696 179.3037 -62.2475 58.6201 -179.1925 -59.9302 -178.8311 -56.6436 62.6186 -58.1557 64.0317 -176.706 -32.2429 -153.632 87.016 -159.1765 79.4344 -39.9176 80.8975 -40.4916 -159.8436 -52.6287 -178.8783 64.6829 -176.1542 57.5963 -58.8426 66.0596 -60.1899 -176.6288 -179.7112 59.0134 -58.5069 -58.0966 -179.372 63.1077 60.3108 -60.9646 -178.4849 51.6539 -71.4599 172.5376 178.1652 55.0513 -60.9512 -64.9916 171.8945 55.892 -49.9827 -175.2207 66.4657 -176.4925 58.2695 -60.0441 66.2248 -59.0133 -177.3269 136.0538 15.9435 -102.0713 20.7997 -99.3106 142.6745 -101.9855 137.9043 19.8894 59.13 -61.8803 -178.2361 178.8244 57.8141 -58.5417 -64.8269 174.1628 57.807 -53.7122 68.8348 -175.3779 66.9859 -170.4672 -54.6798 -176.5961 -54.0491 61.7382 6.7033 125.2706 -115.4167 128.2155 -113.2172 6.0955 -112.1896 6.3776 125.6904 45.1985 -136.7876 170.1686 -11.8175 -70.921 107.0929 167.2611 46.3033 -70.2544 42.2776 -78.6802 164.7621 -75.6992 163.343 46.7854 52.4946 -66.678 176.8431 174.3793 55.2067 -61.2721 -68.5166 172.3108 55.8319 -64.6563 57.3697 177.1456 56.4409 178.4669 -61.7572 172.4572 -65.5167 54.2592 -46.9938 134.9554 72.0572 -105.9936 -171.8535 10.0957 -6.9125 176.8496 171.0253 -5.2126 -54.8239 -176.9752 64.3448 65.8534 -56.2979 -174.9779 -177.6772 60.1716 -58.5085 -147.2841 35.9394 -23.4658 159.7577 92.1294 -84.6471 177.4464 -5.7682 -6.1513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:20,14,15,16,19,13,18,10,9,8,11,21,17,22,12,6,5,4,3,7,2,1/CRV:12.3,13.3,14.3,21.1/rA:52OO1CCCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s15;s17;s2s19s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7198387 0.1376689 0.1294446 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1.33659 1.34568 1.36633 1.40838 1.42215 1.43859 1.50090 1.52089 1.55499 1.65253 1.67386 1.71655 1.84915 22.38840 22.47703 22.53690 22.57604 22.59481 22.61043 22.61204 22.62911 22.65992 22.66403 22.68064 22.69016 22.69564 22.69912 22.72221 22.73220 22.75328 22.76087 22.77071 22.77648 41.57399 41.60984 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 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0.38679 0.31036 0.19793 0.35975 0.28999 -0.12260 0.13707 -0.39251 -0.00810 0.00039 -0.09208 -0.07007 -0.44375 0.15473 0.14654 0.10871 -0.00683 0.18319 0.52392 0.31044 0.51961 -0.18561 0.56082 -0.34989 -0.26183 0.29745 0.29912 0.88375 0.18276 -0.33072 0.14023 0.10903 -0.46363 -0.32528 -0.39701 -0.63817 0.36927 1.99897 -0.99199 -0.43812 0.24753 -0.13176 0.41837 0.33198 0.12326 0.71291 0.14534 0.33874 -0.28567 -0.22440 0.00348 0.08422 0.01683 -0.96771 0.03654 0.14042 -0.19864 0.32247 -0.13498 0.21264 -0.02559 0.22455 0.07859 -0.12600 0.05303 -0.07871 0.18258 0.01737 -0.02911 -0.02030 -0.03554 0.04918 -0.02787 -0.05381 -0.01142 -0.02793 0.00728 0.05291 -0.04475 0.08843 0.00810 -0.02878 0.05214 0.02944 0.01230 0.00350 0.00442 0.02707 -0.01915 -0.00561 0.00060 0.01403 0.00000 0.00000 -0.00023 -0.00002 -0.00039 0.00001 -0.00001 -0.00001 -0.00011 -0.00004 -0.00008 -0.00002 0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00674 0.00001 0.01493 0.02250 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0.01595 0.03795 -0.04738 0.07124 0.05153 -0.03107 0.02708 -0.02201 -0.00764 0.05364 -0.05822 -0.00229 -0.02716 0.01845 -0.01696 -0.00470 0.03733 -0.01641 0.00787 0.01818 -0.00707 -0.00460 -0.00048 -0.00127 0.01027 -0.04379 -0.01310 -0.00355 -0.02609 -0.02506 0.02517 -0.02845 0.02944 0.03734 -0.00702 0.01336 0.02219 0.02062 -0.00152 -0.03171 -0.00046 0.06693 0.01226 -0.03751 -0.06702 -0.01100 -0.00287 0.04139 0.01193 -0.00545 -0.09877 -0.07771 -0.01506 0.00056 0.00209 -0.03342 -0.00129 -0.01811 -0.04448 0.07106 -0.01758 0.06195 -0.07852 0.03342 0.00691 0.08993 0.02426 -0.09108 0.02821 -0.09021 0.04507 -0.11190 -0.01691 0.12592 0.33217 -0.11577 -0.24623 -0.20624 0.02198 -0.03249 -0.10278 0.05092 0.13339 -0.11867 0.11727 0.32413 -0.11421 -0.06082 -0.01114 0.02062 -0.01686 -0.07984 -0.09128 0.08155 0.10370 -0.14859 -0.22752 0.08931 0.03311 0.13811 0.76363 1.05144 -0.18690 -0.33958 -0.31160 -0.12391 0.06295 -0.12929 -0.19426 0.05745 -0.01726 0.06419 -0.01496 -0.00215 0.01812 0.00744 -0.00401 0.00574 -0.00585 -0.00189 0.00080 0.00097 -0.00012 0.00008 -0.00075 -0.00315 -0.00115 -0.00003 -0.00080 -0.00193 -0.01209 0.00541 0.00009 0.00652 -0.00002 0.00016 0.00005 -0.00035 0.00227 0.00019 0.00353 -0.00197 -0.00071 0.00018 0.00125 0.00004 0.00009 0.00002 0.00247 -0.00009 -0.00049 -0.00009 -0.00012 -0.00021 0.00001 -0.00022 -0.00002 0.00015 0.01767 -0.00028 -0.00551 -0.00883 0.00891 -0.00373 -0.00075 -0.01062 0.00368 -0.01350 -0.00039 -0.00468 -0.00485 0.00366 -0.00317 -0.00575 0.00155 0.00641 0.00134 0.00051 -0.01396 -0.03073 -0.00922 -0.00175 0.00251 -0.00155 0.03403 -0.02299 0.04444 0.01405 -0.01642 0.00357 -0.05200 0.05487 -0.11757 0.00845 -0.01160 0.00813 -0.00888 -0.01665 0.00383 0.05477 0.01092 0.03178 -0.00186 0.04737 0.04670 0.00209 0.03298 0.03456 -0.00902 0.07717 -0.00947 -0.01898 -0.01418 -0.00514 -0.00642 -0.02183 0.00820 -0.00350 -0.03834 -0.04272 -0.06470 -0.02359 -0.00241 0.00451 0.04974 -0.00573 0.05180 0.08143 0.13569 0.01623 0.02551 -0.09515 0.04722 -0.03283 0.01543 0.11185 0.22941 0.38967 -0.05437 -0.36112 0.01376 0.20829 -0.03677 0.07106 0.11594 0.03925 0.03198 -0.09785 -0.18104 0.01345 0.11286 0.07953 0.11382 -0.26098 -0.13915 -0.31322 0.08651 -0.27863 -0.04504 0.39257 -0.12898 -0.16497 -0.05673 0.10733 0.19628 0.36379 -0.23513 0.13895 -0.04285 0.12990 0.36577 -0.65917 -0.18038 -0.23016 -0.91907 -0.34899 0.20450 -1.62520 1.04422 0.20496 0.29443 0.59627 -0.75342 1.02059 0.99029 -0.75022 0.60265 0.06424 0.14384 0.64824 -0.83661 0.08214 0.03766 -0.04507 -0.48509 -0.06727 0.33450 0.31596 0.06848 0.41776 0.00384 -0.40088 -0.28343 -0.33982 -0.50354 -0.03148 -0.59317 0.04133 -0.12488 -0.25001 -0.03319 0.27648 0.04277 0.61566 -0.26600 0.73158 0.45315 1.09442 -0.53288 -0.42546 -0.10394 2.20228 1.36880 -1.38098 -1.16736 -0.61356 -0.41824 1.65124 0.31873 -1.99123 0.00991 -0.60044 -0.49843 0.23060 -0.16926 0.38538 0.50318 0.77637 -0.07202 -0.00799 0.01575 -0.18213 0.17665 -0.32794 -0.36046 0.07821 0.03270 -0.01366 0.09269 0.75570 -0.39533 0.36511 -0.16862 0.02889 -1.92612 0.67954 0.29177 0.08029 -0.84712 0.18570 0.17880 -0.13777 -0.38798 0.15997 -0.96026 -1.62107 0.50019 -0.36110 -0.31461 0.07892 -0.04907 -0.28653 -0.10107 0.24605 -0.70239 0.50922 0.75787 -0.41741 0.11372 -0.32070 -1.90457 -3.38069 -0.33641 1.00218 1.10548 0.66662 -0.57835 0.72368 1.38346 -0.36833 0.11340 -0.44040 0.57674 -0.04390 -0.13570 -0.09193 0.02466 -0.09520 0.09990 0.03859 -0.01630 -0.03537 0.00171 0.01541 -0.03131 0.08264 0.04137 0.01241 -0.03439 -0.01574 0.10204 -0.00087 0.03368 -0.00418 0.01354 -0.00445 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 -4.9683 -1.3381 -1.0428 5.2500 -169.0874 -130.6557 -134.4296 7.2141 -14.8999 1.3123 -24.3632 14.0686 10.2946 7.2141 -14.8999 1.3123 -294.4920 -5.3238 -2.0206 40.5102 -31.6042 -61.3105 6.9450 -0.7637 2.9092 -10.2570 -10689.7789 -1465.8389 -839.0249 84.8254 -394.2564 -23.4111 -2.6902 29.2005 6.7607 -1731.6405 -1720.4922 -381.6367 15.3547 18.6303 2.1746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:20,14,15,16,19,13,18,10,9,8,11,21,17,22,12,6,5,4,3,7,2,1/CRV:12.3,13.3,14.3,21.1/rA:52OO1CCCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s15;s17;s2s19s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6986742 0.1344169 0.1263714 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= 268 268 268 269 270 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 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= 18528 NPrTT= 92358 LenC2= 16362 LenP2D= 51855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.04D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 268 268 268 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.761204818390 -928.958595347765 -0.197390529375 -929.197566939940 -0.238971592175 -926.236703593820 2.960863346121 -928.973467392133 -2.736763798313 -929.286886493587 -0.313419101455 -929.300708276604 -0.013821783016 -929.301432665462 -0.000724388858 -929.301577545921 -0.000144880459 -929.301580816024 -0.000003270103 -929.301812969672 -0.000232153648 -929.301814170315 -0.000001200643 -929.301814022170 0.000000148144 -929.301814253739 -0.000000231569 -929.301814259623 -0.000000005884 -929.301814260319 -0.000000000695 -929.301814260470 -0.000000000151 -929.301814260441 0.000000000029 -929.301814260464 -0.000000000023 -929.301814260 19 9.257143844996e+02 -6.067621799973e+03 2.259829361365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785190244. IVT= 258894 IEndB= 258894 NGot= 2818572288 MDV= 2044475925 LenX= 2044475925 LenY= 2044397084 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95468210e+00 -5.26456885e-01 -4.10254880e-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 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 1 1 1 1 1 1 -0.005803603 0.028454997 -0.024814952 0.054189031 0.000028752 0.027167528 0.002164749 0.010320240 -0.002893014 0.006170605 -0.001846676 -0.008477636 -0.000350302 0.001312911 0.010326809 -0.003590384 -0.001532891 -0.008559879 0.004625960 -0.015758671 0.009226177 -0.001277546 0.000692267 0.000738238 0.002721820 -0.010742183 -0.000910857 0.002142903 -0.001664886 -0.000113588 0.005969482 -0.014192836 -0.002747746 0.000822325 0.003240756 0.010877059 -0.005246346 0.000831067 -0.004712137 -0.002033403 -0.001518338 0.003401326 0.003236840 0.003182936 0.000350491 0.002339216 -0.001036389 0.004004802 -0.022293618 -0.007900242 -0.009017472 -0.005522837 0.000771086 -0.006292425 -0.002167730 0.004076435 0.006058399 -0.008968478 0.002627039 0.017880905 0.014462846 0.017569980 0.002654658 -0.029307290 -0.012660756 -0.016996659 0.000365385 0.004802374 0.007146277 -0.000647230 0.000306732 -0.008869609 0.001361726 -0.002192020 0.007927896 -0.002211117 -0.001054777 0.007841681 -0.002832956 0.006033632 -0.002772844 0.001807210 -0.006086636 0.002336166 0.003678974 -0.002472217 -0.006087918 0.001152232 0.000201682 -0.008164946 0.004551414 0.004828297 0.002357092 -0.004364933 0.002580211 -0.005849882 -0.005917297 0.001968137 0.007532690 -0.002670411 0.000212497 -0.009680947 -0.004674777 -0.005494050 -0.001336520 -0.000270124 0.001043619 0.007367663 0.007965035 -0.000498444 -0.000483076 -0.004217675 -0.004748110 -0.001326722 -0.004327308 0.003100078 0.001305606 0.003552812 0.006025337 -0.002067592 0.006829867 -0.002914435 0.003617130 -0.001777247 -0.001187774 -0.008802106 0.006646336 -0.003044581 0.001376654 -0.002461244 -0.000277921 0.006137107 -0.004204957 0.004533461 -0.002103255 -0.012801104 -0.004819019 -0.000273229 0.006562348 0.003577898 0.000030474 0.001791036 0.000056877 -0.008031282 -0.004524091 0.003000530 -0.004785976 -0.000977401 -0.008114656 -0.000932295 -0.003265848 0.002379729 0.005879794 0.003597104 -0.006001047 0.003561943 0.054189031 0.008586126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.320768069684 -929.320801719720 -0.000033650037 -929.320821345924 -0.000019626204 -929.320810217001 0.000011128923 -929.320823558542 -0.000013341541 -929.320823555503 0.000000003039 -929.320823717236 -0.000000161733 -929.320823722021 -0.000000004785 -929.320823722433 -0.000000000412 -929.320823722555 -0.000000000122 -929.320823722543 0.000000000012 -929.320823723 11 9.244089191952e+02 -6.021670411777e+03 2.237640610548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785190244. IVT= 258894 IEndB= 258894 NGot= 2818572288 MDV= 2044475925 LenX= 2044475925 LenY= 2044397084 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 -18.752198 -18.735631 -9.971586 -9.953808 -9.930368 -9.917276 -9.908168 -9.906999 -9.906173 -9.902552 -9.901716 -9.899356 -9.899082 -9.897641 -9.897416 -9.897399 -9.895953 -9.893752 -9.893322 -9.891677 -9.888991 -9.871266 -0.927229 -0.922065 -0.792272 -0.771305 -0.729810 -0.721247 -0.697451 -0.692634 -0.668997 -0.653153 -0.639480 -0.612569 -0.605735 -0.573346 -0.559863 -0.551601 -0.535918 -0.517683 -0.506374 -0.500789 -0.469054 -0.457891 -0.439176 -0.432305 -0.427191 -0.412635 -0.412358 -0.401506 -0.397989 -0.394771 -0.390152 -0.378145 -0.370655 -0.364683 -0.361331 -0.356153 -0.347165 -0.344833 -0.344479 -0.339945 -0.331387 -0.324474 -0.322632 -0.320213 -0.314327 -0.309930 -0.305040 -0.304469 -0.298291 -0.291213 -0.289180 -0.282565 -0.279962 -0.271969 -0.269786 -0.261341 -0.250870 -0.242206 -0.223756 -0.212473 -0.182864 -0.081552 0.019015 0.035073 0.066566 0.075278 0.076836 0.079017 0.083711 0.091323 0.095829 0.100656 0.107209 0.113857 0.115703 0.119511 0.123922 0.125290 0.127674 0.130382 0.132990 0.138214 0.142590 0.147666 0.149819 0.153598 0.155474 0.161412 0.163782 0.165475 0.168786 0.171852 0.174913 0.179069 0.182937 0.189435 0.192979 0.195555 0.198548 0.205366 0.209774 0.214555 0.218330 0.222881 0.230247 0.231350 0.233588 0.235213 0.238000 0.247175 0.248757 0.253926 0.270004 0.274206 0.277306 0.285653 0.289628 0.292649 0.298927 0.307951 0.315298 0.321502 0.324418 0.330503 0.332551 0.342388 0.346226 0.348145 0.353751 0.361717 0.365289 0.367944 0.374725 0.385967 0.391167 0.398686 0.404763 0.407858 0.412382 0.423422 0.426491 0.438653 0.444128 0.447958 0.452902 0.453547 0.464894 0.471987 0.478768 0.482849 0.496823 0.501572 0.516928 0.519835 0.528637 0.531396 0.535706 0.541257 0.548584 0.564636 0.567953 0.578795 0.583186 0.591560 0.609590 0.629918 0.630772 0.652053 0.657792 0.668593 0.688943 0.697317 0.719699 0.745901 0.764957 0.784372 0.814568 0.819822 0.825444 0.841441 0.848026 0.857696 0.876882 0.886475 0.901518 0.909094 0.922011 0.932012 0.935886 0.951149 0.960370 0.967561 0.975199 0.987693 0.992717 1.011680 1.017788 1.022457 1.043102 1.050194 1.057532 1.075269 1.083270 1.091396 1.098941 1.111912 1.126989 1.134273 1.140009 1.143267 1.159400 1.170804 1.178722 1.192803 1.210066 1.229235 1.235297 1.245501 1.256869 1.269064 1.285425 1.290655 1.314574 1.324185 1.330030 1.363401 1.407433 1.423980 1.426356 1.491472 1.509612 1.538568 1.647379 1.659659 1.717741 1.824039 22.379441 22.471156 22.531338 22.567104 22.590521 22.603042 22.608451 22.625630 22.645204 22.653662 22.669639 22.675681 22.684469 22.689834 22.709969 22.720048 22.739473 22.750395 22.759915 22.767114 41.570053 41.592986 29.117250 29.117334 15.956672 15.960585 15.955330 15.956997 15.957960 15.956111 15.958064 15.956899 15.957320 15.956882 15.952788 15.956828 15.956328 15.955492 15.957108 15.956983 15.957441 15.956641 15.956599 15.955562 2.621552 2.483965 1.316836 1.396654 1.428750 1.366599 1.395479 1.437697 1.470408 1.534275 1.452246 1.558231 1.349289 1.421738 1.351621 1.350348 1.468480 1.367188 1.490759 1.220503 1.374631 1.128385 1.169361 1.013425 1.119368 1.117693 1.134692 1.009815 1.143930 1.096442 1.236215 1.142432 1.274960 1.096023 1.204143 1.358227 1.519309 1.206548 1.332741 1.310130 1.249670 1.221471 1.221831 1.236286 1.386127 1.265106 1.292921 1.342297 1.354322 1.262352 1.402041 1.414886 1.501101 1.291993 1.369407 1.442048 1.616346 1.494281 1.454513 2.217761 2.327438 1.802361 1.620893 1.432736 1.080367 1.168431 1.082982 1.135389 1.197201 1.200492 1.155191 1.256826 1.161869 1.052913 1.119012 1.191521 1.127951 1.172755 1.300472 1.197705 1.251081 1.259120 1.126469 1.205383 1.454460 1.403415 1.283976 1.153545 1.255423 1.263264 1.110433 1.402034 1.369568 1.191727 1.312681 1.381647 1.330545 1.271092 1.344038 1.355308 1.307228 1.317277 1.307243 1.352830 1.428844 1.541758 1.520621 1.482840 1.613696 1.517623 1.489848 1.696679 1.732779 1.585250 1.455662 1.485862 1.506292 1.576868 1.710003 1.537097 1.513122 1.599103 1.545006 1.692539 1.926223 1.941561 1.862659 1.881813 1.620991 1.878552 2.090273 1.858909 2.053869 1.803173 2.314360 2.200430 2.180447 1.761366 2.130924 2.230118 2.136728 2.285855 2.234709 2.246051 2.273135 1.905000 1.908741 1.706888 2.000030 1.996788 2.156635 2.440378 2.224976 2.349327 1.956862 2.167142 2.157138 2.236764 2.298752 2.670738 2.012226 2.136148 2.247176 1.980197 1.999794 2.079428 2.209517 2.065755 1.980103 2.147692 2.075298 2.176305 2.167868 2.223874 2.280276 2.171815 2.425231 2.443145 2.230504 2.310125 2.506578 2.699666 2.779226 2.678140 2.916036 2.789319 2.903917 2.927211 3.038569 3.004011 3.019136 2.764026 3.006716 2.972136 3.008542 2.995693 2.880785 2.861745 2.810691 2.923048 2.890635 2.882064 2.854678 2.719409 2.743662 2.839296 2.817473 2.739757 2.663732 2.697462 2.765261 2.757261 2.701114 2.757713 2.808601 2.703795 2.757684 2.865101 2.821401 2.832347 2.765792 2.798720 2.749528 2.847474 2.770041 2.842422 2.839132 2.886289 3.021430 3.057286 3.053054 3.224734 3.363008 3.654343 4.768260 5.189630 57.417869 57.420254 57.412219 57.411887 57.413859 57.408322 57.414776 57.398227 57.394263 57.403329 57.383535 57.379156 57.393365 57.402520 57.377590 57.393868 57.389559 57.395450 57.398040 57.396988 105.843163 105.842727 9.244089191952D+02 PT9532.800S 2017-04-14T00:45:34.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13223 0.85950 0.93627 0.91381 1.00119 1.21539 1.26437 0.21524 0.43742 0.47099 1.13247 0.85921 0.97347 0.84702 1.06812 1.33365 0.99277 0.23757 0.44052 0.32443 1.17434 0.81381 0.71849 0.54617 0.85688 0.87312 0.85667 -0.11668 -0.05054 -0.11572 1.17428 0.81389 0.71800 0.59873 0.87728 0.86285 0.90143 0.05221 0.03155 0.15010 1.17428 0.81392 0.71891 0.59991 0.87267 0.86307 0.90222 0.03125 0.04022 0.12495 1.17433 0.81396 0.72100 0.57829 0.84915 0.86764 0.89828 0.01525 0.04155 0.11572 1.17445 0.81374 0.73986 0.52321 0.82003 0.84859 0.85084 -0.01724 0.00401 -0.02750 1.17424 0.81407 0.71919 0.67353 0.86672 0.89915 0.91601 0.12269 0.16252 0.22281 1.17423 0.81413 0.72036 0.63667 0.85686 0.90321 0.92519 0.08807 0.17406 0.30695 1.17424 0.81412 0.71944 0.65469 0.87190 0.88988 0.91642 0.08648 0.18542 0.23438 1.17424 0.81406 0.71944 0.64485 0.88658 0.86946 0.92965 0.17496 0.11006 0.23870 1.17427 0.81391 0.71914 0.63450 0.87554 0.86224 0.90506 0.09676 0.01247 0.17306 1.17424 0.81412 0.72153 0.64612 0.87032 0.90374 0.90962 0.06557 0.18397 0.22020 1.17420 0.81421 0.72179 0.72594 0.92948 0.93264 0.86391 0.23184 0.29005 0.16118 1.17423 0.81413 0.72689 0.61995 0.88205 0.92742 0.88167 0.11847 0.21794 0.12598 1.17420 0.81410 0.72124 0.68349 0.89302 0.89275 0.91869 0.15360 0.15941 0.24641 1.17448 0.81380 0.76179 0.37242 0.91998 0.90289 0.72777 -0.13137 -0.19664 0.09752 1.17423 0.81419 0.72163 0.62845 0.86739 0.89767 0.92004 0.04499 0.18813 0.21999 1.17419 0.81411 0.72476 0.63972 0.89073 0.89937 0.92444 0.10234 0.16766 0.21957 1.17419 0.81427 0.72272 0.68446 0.88763 0.92391 0.92100 0.15175 0.22198 0.24907 1.17434 0.81389 0.74509 0.62775 0.91595 0.91930 0.80946 0.15054 0.22561 0.23645 1.17458 0.81386 0.79429 0.33549 0.84070 0.92198 0.72621 0.05935 0.03881 0.12720 0.52286 0.23529 0.52348 0.22696 0.52014 0.24279 0.52193 0.25898 0.51861 0.25093 0.52190 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13234 0.85939 0.94305 0.92941 0.97960 1.25397 1.20446 0.21439 0.49428 0.45766 1.13255 0.85914 0.97652 0.86703 1.04532 1.33256 0.98289 0.24934 0.45179 0.33991 1.17438 0.81383 0.71814 0.55208 0.84665 0.86420 0.85717 -0.09233 -0.04324 -0.09923 1.17433 0.81391 0.71649 0.61458 0.86763 0.85515 0.89366 0.04921 0.03518 0.14102 1.17431 0.81394 0.71761 0.61259 0.86772 0.85859 0.89634 0.02871 0.03595 0.13052 1.17436 0.81397 0.72022 0.58661 0.84365 0.86512 0.89251 0.01247 0.03688 0.12284 1.17456 0.81373 0.73728 0.55879 0.81027 0.83455 0.82596 0.01035 -0.00852 -0.01604 1.17428 0.81409 0.71795 0.68535 0.86060 0.89330 0.90847 0.12252 0.16048 0.21257 1.17429 0.81417 0.71989 0.65354 0.84478 0.89337 0.91899 0.09629 0.17489 0.27260 1.17428 0.81413 0.71810 0.66884 0.86630 0.88570 0.90852 0.09191 0.18481 0.21657 1.17430 0.81411 0.71869 0.66074 0.87610 0.85250 0.92599 0.16818 0.10203 0.22553 1.17431 0.81392 0.71766 0.64688 0.86965 0.85858 0.89735 0.09008 0.01049 0.16401 1.17428 0.81415 0.72019 0.66143 0.85804 0.89849 0.90481 0.06430 0.17956 0.21471 1.17421 0.81422 0.72044 0.73252 0.92582 0.93086 0.85927 0.22096 0.28450 0.15522 1.17428 0.81416 0.72295 0.64391 0.87044 0.92449 0.86929 0.12658 0.22348 0.11801 1.17424 0.81413 0.71982 0.69886 0.88532 0.88532 0.91171 0.15591 0.15580 0.23685 1.17453 0.81381 0.76249 0.40262 0.90804 0.90016 0.71668 -0.12950 -0.18858 0.10394 1.17427 0.81421 0.72065 0.64432 0.85816 0.89133 0.91427 0.05631 0.18163 0.20967 1.17425 0.81413 0.72249 0.66442 0.87682 0.89243 0.91544 0.10410 0.17504 0.20467 1.17424 0.81432 0.72061 0.70366 0.87474 0.91860 0.91155 0.15316 0.22106 0.23787 1.17437 0.81393 0.74457 0.63310 0.90438 0.91548 0.80473 0.13847 0.20832 0.24140 1.17465 0.81390 0.79269 0.35043 0.83452 0.91523 0.70768 0.05178 0.03817 0.14106 0.51766 0.26081 0.51686 0.24666 0.51428 0.26480 0.51690 0.27373 0.51346 0.26138 0.51699 0.26612 0.51554 0.25793 0.51541 0.27131 0.51742 0.26049 0.51180 0.25802 0.51688 0.27916 0.50995 0.25761 0.51615 0.25746 0.51346 0.26840 0.51569 0.27855 0.51433 0.25786 0.50855 0.23472 0.51424 0.24795 0.51488 0.27686 0.50824 0.27297 0.51380 0.25012 0.51252 0.27354 0.51630 0.25950 0.48989 0.18173 0.50912 0.24828 0.50704 0.26806 0.51178 0.28553 0.51179 0.26716 0.50998 0.25669 0.51122 0.23243 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 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 H H H H H H -0.468575 -0.237065 0.408355 -0.161165 -0.136283 -0.068634 0.259060 -0.549617 -0.562819 -0.529152 -0.518185 -0.242931 -0.489950 -0.818028 -0.487589 -0.637969 0.535812 -0.464829 -0.543776 -0.729822 -0.578756 0.179893 0.221525 0.236479 0.220924 0.209369 0.225160 0.216882 0.226534 0.213276 0.222087 0.230185 0.203965 0.232440 0.226386 0.218140 0.205756 0.227811 0.256736 0.237819 0.208260 0.218791 0.236073 0.213938 0.224204 0.328379 0.242600 0.224898 0.202693 0.221043 0.233326 0.256345 0.00000 -2.20612958e+00 -3.82116401e-01 -1.82163694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6074 -0.9712 -0.4630 5.7097 -170.9676 -130.4697 -135.3037 3.2783 -18.0632 1.3972 -25.3872 15.1106 10.2767 3.2783 -18.0632 1.3972 -346.0964 -3.1093 3.1648 36.1111 -14.4884 -43.8839 7.4104 -1.0548 2.7458 -11.3288 -11066.0398 -1507.6162 -858.5863 -71.3866 -514.5050 -40.0115 -15.3971 2.7981 -4.8021 -1753.8180 -1773.8651 -394.2478 2.8181 15.1196 -2.0101 0 -929.3208237 4.094E-9 5.039E-5 -18.8747886,11.2343447,7.6404438,2.4373111,-13.4295493,1.0387588 C01 [X(C20H30O2)] -2.2061296 -0.3821164 -0.1821637 @ -0.000181056 0.000103611 -0.000188396 0.000008015 -0.000002969 -0.000004940 -0.000019411 0.000021733 -0.000073457 -0.000100671 -0.000062978 0.000076695 0.000064566 -0.000030602 -0.000050063 -0.000019073 -0.000005059 0.000051693 0.000245458 -0.000155711 0.000258549 -0.000012438 -0.000024379 -0.000008071 -0.000026722 0.000083348 -0.000019442 0.000004291 -0.000008063 0.000008593 -0.000001612 0.000120291 -0.000002240 0.000064344 0.000007392 -0.000065850 -0.000021949 0.000002064 0.000024065 -0.000024726 0.000006745 0.000021255 -0.000002235 0.000019827 -0.000120748 0.000033158 0.000050828 -0.000013451 -0.000080548 -0.000007351 -0.000035131 -0.000004570 -0.000005758 0.000010606 0.000022926 -0.000047262 0.000003025 0.000004470 0.000003488 -0.000046124 0.000120342 -0.000061589 0.000095522 -0.000086938 0.000055519 -0.000041677 0.000010043 -0.000008786 -0.000018187 -0.000001332 0.000002931 0.000042826 0.000009853 0.000005155 -0.000029370 0.000004160 0.000014967 -0.000022145 0.000019990 0.000001772 0.000008453 0.000019545 0.000002844 -0.000004628 -0.000007137 -0.000027608 0.000013879 0.000011133 0.000004790 0.000018480 -0.000006944 -0.000004241 -0.000004641 0.000007902 0.000001272 0.000012965 -0.000000562 -0.000025516 -0.000040008 -0.000000315 0.000007679 0.000040234 0.000000250 0.000014046 -0.000000866 -0.000000555 -0.000008927 -0.000024097 -0.000026271 0.000001514 -0.000003591 0.000011946 -0.000005399 -0.000000465 0.000010787 0.000000747 0.000002996 -0.000021392 -0.000017746 0.000036463 -0.000009467 -0.000000957 0.000002694 0.000002089 -0.000007186 0.000021919 -0.000020272 -0.000005068 -0.000002530 0.000001855 0.000000219 -0.000012699 -0.000002327 -0.000009345 0.000016387 0.000036101 -0.000003909 0.000009745 -0.000003614 -0.000024906 -0.000001987 0.000002122 0.000003020 0.000014309 0.000010993 -0.000018305 0.000026275 0.000003926 0.000022154 0.000028278 -0.000008504 0.000003721 -0.000000355 -0.000039625 0.000017944 -0.000010747 272.21279999999985 AuxInfo=1/0/N:20,14,15,16,19,13,18,10,9,8,11,21,17,22,12,6,5,4,3,7,2,1/CRV:12.3,13.3,14.3,21.1/rA:52OO1CCCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s15;s17;s2s19s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000005858 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:20,14,15,16,19,13,18,10,9,8,11,21,17,22,12,6,5,4,3,7,2,1/CRV:12.3,13.3,14.3,21.1/rA:52OO1CCCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s15;s17;s2s19s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8522.inp" -scrdir="/scratch/" chk=000005858-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 000005858 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 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 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000306 0.000068 0.040394 0.010941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.566455e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1930.3000841373 280 648 280 83 83 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 C20H30O2 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 0 272.21279999999985 AuxInfo=1/0/N:20,14,15,16,19,13,18,10,9,8,11,21,17,22,12,6,5,4,3,7,2,1/CRV:12.3,13.3,14.3,21.1/rA:52OO1CCCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s15;s17;s2s19s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6986743 0.1344169 0.1263714 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= 18528 NPrTT= 92358 LenC2= 16362 LenP2D= 51855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.04D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.812871867760 -928.994695180260 -0.181823312500 -929.169688895673 -0.174993715413 -925.776546387255 3.393142508418 -928.957054231613 -3.180507844357 -929.307994549236 -0.350940317623 -929.319335080480 -0.011340531245 -929.320589572324 -0.001254491844 -929.320620770369 -0.000031198044 -929.320629879879 -0.000009109511 -929.320821657933 -0.000191778053 -929.320822687135 -0.000001029202 -929.320822262826 0.000000424309 -929.320822814710 -0.000000551884 -929.320822860358 -0.000000045648 -929.320822860951 -0.000000000593 -929.320822861027 -0.000000000075 -929.320822861070 -0.000000000044 -929.320822861 18 9.244088992183e+02 -6.021670447040e+03 2.237640640823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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= 39340 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946435. 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= 39340 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= 1.64D-14 1.00D-09 XBig12= 3.83D+02 1.41D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.75D+02 3.66D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 3.19D-01 5.27D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.15D-04 7.07D-04. 71 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 9.61D-09 5.76D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 6.14D-13 4.22D-08. 1 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 8.06D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 699 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.463 6.664 193.475 -9.498 1.312 168.166 439.966 16.491 323.556 -48.605 1.538 320.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6977.300S 2017-04-14T01:14:48.000+02:00 -18.75219 -18.73564 -9.97159 -9.95381 -9.93037 -9.91728 -9.90817 -9.90700 -9.90617 -9.90255 -9.90172 -9.89935 -9.89909 -9.89764 -9.89741 -9.89740 -9.89595 -9.89375 -9.89332 -9.89167 -9.88899 -9.87127 -0.92723 -0.92206 -0.79227 -0.77130 -0.72981 -0.72125 -0.69745 -0.69263 -0.66900 -0.65315 -0.63948 -0.61257 -0.60574 -0.57335 -0.55986 -0.55160 -0.53592 -0.51768 -0.50637 -0.50079 -0.46905 -0.45789 -0.43917 -0.43231 -0.42719 -0.41263 -0.41236 -0.40150 -0.39799 -0.39477 -0.39015 -0.37814 -0.37066 -0.36468 -0.36133 -0.35615 -0.34716 -0.34483 -0.34448 -0.33995 -0.33139 -0.32447 -0.32263 -0.32021 -0.31433 -0.30993 -0.30504 -0.30447 -0.29829 -0.29121 -0.28918 -0.28257 -0.27996 -0.27197 -0.26979 -0.26134 -0.25087 -0.24221 -0.22376 -0.21247 -0.18287 -0.08156 0.01901 0.03507 0.06657 0.07528 0.07684 0.07902 0.08371 0.09133 0.09583 0.10066 0.10721 0.11386 0.11570 0.11951 0.12392 0.12529 0.12767 0.13038 0.13299 0.13821 0.14259 0.14767 0.14982 0.15360 0.15547 0.16141 0.16378 0.16548 0.16879 0.17185 0.17491 0.17907 0.18294 0.18944 0.19298 0.19556 0.19855 0.20537 0.20977 0.21456 0.21833 0.22288 0.23025 0.23135 0.23359 0.23522 0.23800 0.24718 0.24876 0.25392 0.27000 0.27421 0.27730 0.28565 0.28962 0.29265 0.29893 0.30795 0.31529 0.32150 0.32441 0.33050 0.33255 0.34238 0.34622 0.34815 0.35375 0.36171 0.36529 0.36794 0.37473 0.38597 0.39117 0.39869 0.40476 0.40785 0.41238 0.42342 0.42649 0.43865 0.44412 0.44796 0.45290 0.45355 0.46490 0.47198 0.47876 0.48285 0.49682 0.50157 0.51693 0.51984 0.52864 0.53139 0.53570 0.54125 0.54858 0.56463 0.56795 0.57879 0.58318 0.59155 0.60958 0.62991 0.63077 0.65206 0.65780 0.66860 0.68895 0.69730 0.71969 0.74588 0.76495 0.78438 0.81457 0.81982 0.82544 0.84145 0.84803 0.85769 0.87688 0.88648 0.90152 0.90910 0.92201 0.93201 0.93589 0.95114 0.96038 0.96756 0.97520 0.98769 0.99272 1.01168 1.01779 1.02245 1.04311 1.05020 1.05753 1.07527 1.08327 1.09140 1.09894 1.11191 1.12699 1.13428 1.14001 1.14327 1.15941 1.17081 1.17872 1.19281 1.21007 1.22924 1.23530 1.24551 1.25687 1.26907 1.28543 1.29065 1.31457 1.32419 1.33002 1.36340 1.40743 1.42398 1.42636 1.49147 1.50961 1.53857 1.64739 1.65966 1.71774 1.82404 22.37944 22.47116 22.53134 22.56710 22.59052 22.60304 22.60845 22.62563 22.64520 22.65366 22.66964 22.67568 22.68447 22.68984 22.70997 22.72005 22.73947 22.75039 22.75992 22.76711 41.57005 41.59299 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 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 H H H H H H -0.468570 -0.237067 0.408453 -0.161066 -0.136306 -0.068600 0.258910 -0.549608 -0.562862 -0.529224 -0.518130 -0.242810 -0.489897 -0.818119 -0.487460 -0.637953 0.535643 -0.464920 -0.543690 -0.729869 -0.578709 0.179863 0.221496 0.236440 0.220893 0.209355 0.225163 0.216876 0.226530 0.213293 0.222101 0.230202 0.203954 0.232432 0.226385 0.218105 0.205757 0.227827 0.256754 0.237803 0.208252 0.218793 0.236073 0.213956 0.224220 0.328386 0.242592 0.224886 0.202709 0.221069 0.233333 0.256351 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 O O C C C C C C C C C C C C C C C C C C C C -0.140183 -0.237067 0.408453 0.060430 0.100134 0.152294 0.258910 -0.115090 -0.119456 -0.093830 -0.083973 -0.010379 -0.045407 -0.127781 -0.041404 -0.183087 0.535643 -0.026744 -0.076213 -0.072757 -0.322358 0.179863 0.00000 2.20772503e+00 3.72395908e-01 -1.79260570e-01 2.85462904e+02 6.66442831e+00 1.93474767e+02 -9.49759400e+00 1.31163313e+00 1.68165749e+02 -11.9485 -0.0006 -0.0005 -0.0004 6.5885 9.8799 33.2704 52.5805 71.2944 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 32.3146 52.4317 71.2621 91.4108 95.2168 119.1976 146.6275 163.6187 179.1550 197.2944 212.6267 216.1222 229.9307 244.6506 251.7975 272.5088 288.2883 306.0641 320.2275 336.5773 339.4115 360.8788 377.8593 391.6210 399.4561 424.5385 447.6491 453.8901 469.8058 479.9458 512.0747 523.4808 553.2168 558.5761 598.2221 611.4788 637.5658 679.4568 703.7646 756.0224 770.4639 790.4052 807.1923 814.6241 830.0377 848.2272 863.8300 869.5072 898.6605 914.7689 929.1224 945.0108 951.5852 961.2587 968.3045 983.4886 995.9311 1004.8057 1011.5599 1015.2333 1026.0922 1043.8446 1058.9138 1062.8157 1072.8045 1082.9854 1094.6845 1109.2182 1113.0126 1127.3530 1142.2417 1144.1697 1154.6304 1161.0483 1168.1898 1182.2624 1189.4307 1201.7921 1211.9184 1221.5820 1229.6799 1239.9051 1242.9912 1251.6305 1266.4825 1276.5254 1281.2029 1283.9672 1289.8994 1293.1452 1301.8740 1309.5766 1318.3679 1321.0069 1322.8073 1331.3873 1333.6459 1343.2094 1346.5661 1351.1058 1354.3007 1360.3504 1370.5916 1390.3082 1393.2827 1442.8300 1452.1692 1453.7279 1459.2039 1467.0193 1467.3124 1468.4443 1472.4463 1476.2737 1479.9932 1487.2072 1492.3614 1493.9764 1586.1972 1628.8239 2899.1982 2921.4656 2924.5240 2942.6042 2952.4829 2969.4160 2969.9170 2972.0463 2975.6615 2978.2837 2978.9912 2987.1156 2989.3588 3002.0679 3009.8604 3031.2537 3034.2419 3038.7617 3040.1546 3043.3065 3045.2286 3050.1234 3064.0894 3064.4283 3071.0846 3077.8806 3088.6869 3102.4654 3119.1208 3561.5470 5.7394 3.3939 3.7403 1.8289 2.5466 3.7022 2.6936 2.4901 3.1704 2.4874 2.8950 1.4287 1.4226 1.7899 2.1512 1.4893 2.5535 2.1777 2.4977 3.2648 2.8320 2.5683 3.2337 3.0673 2.9958 3.3846 3.3915 3.6952 4.1432 2.4456 3.7619 2.4923 2.7741 2.9275 2.8757 3.5458 3.1174 2.9893 2.7681 2.2467 1.5261 1.4349 2.2109 2.2027 1.9131 1.9939 2.4275 2.2625 1.4224 1.7827 1.7919 1.8508 2.3245 2.0760 2.1179 2.1787 2.3434 1.9276 1.8859 2.2224 2.5275 2.1746 1.8212 2.1994 2.0771 1.9585 2.5065 1.7917 1.5906 2.0767 1.8400 1.9648 1.9416 1.8840 1.8250 1.6666 1.6730 1.4878 1.5448 1.4876 1.3887 1.4630 1.6353 1.4565 1.6160 1.3355 1.4194 1.3663 1.4067 1.5261 1.3612 1.4387 1.4061 1.4808 1.3728 1.5110 1.3896 1.4716 1.6552 1.5836 1.7946 1.5154 1.4883 1.1965 1.2090 1.0831 1.0751 1.0899 1.0693 1.0888 1.0785 1.0875 1.0796 1.0788 1.0555 1.0731 1.0532 1.0579 9.8979 7.7339 1.0784 1.0831 1.0785 1.0668 1.0816 1.0641 1.0666 1.0378 1.0594 1.0619 1.0624 1.0603 1.0606 1.0371 1.0614 1.0979 1.0965 1.0975 1.0992 1.1004 1.1015 1.0978 1.0994 1.0953 1.1030 1.0994 1.0981 1.0985 1.0913 1.0655 0.0035 0.0055 0.0112 0.0090 0.0136 0.0310 0.0341 0.0393 0.0600 0.0570 0.0771 0.0393 0.0443 0.0631 0.0804 0.0652 0.1250 0.1202 0.1509 0.2179 0.1922 0.1971 0.2720 0.2772 0.2816 0.3594 0.4004 0.4485 0.5388 0.3319 0.5812 0.4024 0.5002 0.5382 0.6063 0.7811 0.7466 0.8131 0.8078 0.7566 0.5337 0.5282 0.8488 0.8612 0.7766 0.8452 1.0673 1.0078 0.6768 0.8789 0.9114 0.9738 1.2401 1.1302 1.1700 1.2416 1.3695 1.1467 1.1370 1.3496 1.5679 1.3961 1.2032 1.4638 1.4085 1.3534 1.7697 1.2988 1.1610 1.5551 1.4144 1.5155 1.5251 1.4964 1.4674 1.3725 1.3945 1.2661 1.3368 1.3079 1.2372 1.3252 1.4886 1.3444 1.5272 1.2822 1.3727 1.3271 1.3790 1.5036 1.3593 1.4537 1.4399 1.5225 1.4153 1.5781 1.4562 1.5643 1.7683 1.7032 1.9394 1.6523 1.6473 1.3627 1.3827 1.3284 1.3358 1.3571 1.3415 1.3806 1.3681 1.3816 1.3791 1.3852 1.3622 1.3984 1.3820 1.3912 14.6725 12.0891 5.3408 5.4465 5.4349 5.4425 5.5553 5.5282 5.5431 5.4012 5.5267 5.5495 5.5551 5.5740 5.5842 5.5068 5.6651 5.9437 5.9478 5.9708 5.9858 6.0050 6.0181 6.0174 6.0815 6.0602 6.1291 6.1364 6.1721 6.2295 6.2554 7.9632 2.4837 1.8752 0.8226 0.7371 0.3919 0.1153 0.6488 1.9230 1.2121 1.8349 0.2510 6.7769 11.2318 26.0793 8.4315 67.3356 2.0915 1.4204 2.3891 7.9509 7.4298 1.8089 0.8026 4.4008 2.3067 0.9660 3.5954 8.8982 3.7053 0.5549 0.8507 3.1411 0.5690 2.6234 0.2220 1.9687 1.8979 3.6709 2.9176 6.7892 1.4879 3.3689 1.4074 1.1221 0.8492 16.2756 7.1369 1.4780 23.4865 6.7093 4.0453 52.9492 32.9381 3.1109 15.4302 10.4935 5.3896 1.7810 9.0560 1.5318 0.9306 6.9363 1.2563 11.1324 6.9261 3.9485 5.2095 16.6049 4.1276 5.3446 2.6961 8.2286 3.6075 0.5301 2.5886 4.9030 16.5244 22.4838 21.6370 2.2395 5.5626 12.7261 0.9453 5.3255 51.1637 2.6913 1.8009 4.1314 1.6878 6.3086 0.2638 4.3869 1.9583 11.5397 4.6078 2.0288 5.3306 1.8576 3.0456 7.0875 8.0841 4.1148 1.0269 31.6878 16.7172 14.3140 6.5097 14.7101 3.3956 6.3924 5.7550 9.2177 7.2199 5.0068 10.1059 6.1512 7.7825 13.4433 171.6878 204.6121 5.9262 4.2678 14.8817 15.8085 24.3052 45.5950 2.9113 48.7798 50.6122 23.7776 22.3924 26.2852 34.1859 30.8354 39.8130 24.4490 46.8119 19.1361 24.5592 57.7993 24.0795 26.9129 25.6469 21.6155 75.5258 44.2487 39.2170 17.4479 10.7152 1.2872 8 8 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 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