Gaussian 09 GINC-KIMIK2023 CBGUSER 000242128 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2203063999998 0 1 AuxInfo=1/0/N:25,16,20,15,14,13,19,12,23,11,18,21,7,10,6,8,17,24,5,9,22,1,2,3,4/E:(22,23)/CRV:7.3,12.3,17.3,18.3,24.1,25.1/rA:53FFO1O1CCCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s5;s8s11;s6;s10s13;s7;s5;s9;s9;s15s17;s9;s3s10;s1s2s17;s18;s4s22s23;s21;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4328.inp" -scrdir="/scratch/" chk=000242128.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242128 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 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 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 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 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R56 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 20 21 22 23 23 23 25 25 25 22 22 21 24 6 10 11 16 7 13 26 8 15 27 9 12 28 17 18 20 14 21 29 12 30 31 32 33 14 34 35 36 37 19 38 39 40 41 42 19 22 23 43 44 45 46 47 48 25 24 24 49 50 51 52 53 1.3611 1.3569 1.2128 1.2009 1.5615 1.5647 1.5369 1.5353 1.5336 1.5376 1.1211 1.5546 1.5395 1.116 1.5684 1.5456 1.1185 1.5272 1.5527 1.539 1.5502 1.5171 1.1202 1.5367 1.1046 1.1097 1.1108 1.1073 1.5498 1.1004 1.1026 1.1027 1.1015 1.4938 1.11 1.1128 1.0957 1.0934 1.099 1.3408 1.5087 1.5283 1.109 1.1086 1.0946 1.0948 1.0969 1.0972 1.5043 1.5583 1.5021 1.1106 1.1121 1.0983 1.0956 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A113 A114 6 6 6 10 10 11 5 5 5 7 7 13 6 6 6 8 8 15 7 7 7 9 9 12 8 8 8 17 17 18 5 5 5 14 14 21 5 5 5 12 12 30 8 8 8 11 11 32 6 6 6 14 14 34 10 10 10 13 13 36 7 7 7 19 19 38 5 5 5 40 40 41 9 9 19 9 9 9 23 23 43 15 15 17 9 9 9 46 46 47 3 3 10 1 1 1 2 2 17 18 18 18 24 24 49 4 4 22 21 21 21 51 51 52 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 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 10 11 16 11 16 16 7 13 26 13 26 26 8 15 27 15 27 27 9 12 28 12 28 28 17 18 20 18 20 20 14 21 29 21 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 19 22 22 23 43 44 43 44 44 17 45 45 46 47 48 47 48 48 10 25 25 2 17 24 17 24 24 24 49 50 49 50 50 22 23 23 51 52 53 52 53 53 100.4624 107.4044 113.6466 114.9534 109.7413 110.3778 110.9298 103.8006 107.9724 119.2194 107.2783 107.1517 108.4706 110.7698 109.8461 109.8332 109.206 108.6973 110.0387 112.5934 107.331 111.6208 107.4275 107.5701 109.373 107.6714 111.0904 110.284 108.035 110.3912 103.7977 114.1735 108.4467 116.1158 108.7221 105.374 110.16 110.7624 109.7834 110.2747 110.2286 105.5411 114.2936 109.5299 109.325 108.953 108.7104 105.6715 104.633 111.8355 111.4157 111.6118 110.9836 106.4679 107.148 111.3519 110.6528 110.0225 111.1116 106.6011 113.3788 109.4021 110.3204 109.8994 108.2931 105.2253 111.6774 112.1564 110.6197 107.276 107.1196 107.754 122.9179 116.7035 120.2755 113.6121 109.4554 109.4483 109.4096 108.9134 105.6982 124.4616 113.5662 121.9614 112.1573 111.1679 111.4881 106.9197 107.3948 107.4532 121.7241 120.663 117.542 101.2338 110.4387 108.3155 112.5883 106.5573 116.5215 110.0326 110.5849 110.8918 110.1623 109.6299 105.4503 120.4527 125.3457 114.1953 111.1247 112.7282 110.7779 107.5736 106.6442 107.7211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 10 10 10 11 11 11 5 5 5 13 13 13 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 15 15 15 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 12 12 12 28 28 28 7 7 7 9 9 9 28 28 28 8 8 18 18 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 18 18 18 5 5 5 21 21 21 29 29 29 5 5 14 14 29 29 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 7 7 38 38 39 39 9 9 22 22 9 9 9 19 19 19 9 9 9 43 43 43 44 44 44 3 3 3 10 10 10 1 1 2 2 17 17 18 18 49 49 50 50 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 24 24 7 13 26 7 13 26 7 13 26 14 21 29 14 21 29 14 21 29 12 30 31 12 30 31 12 30 31 40 41 42 40 41 42 40 41 42 8 15 27 8 15 27 8 15 27 14 34 35 14 34 35 14 34 35 9 12 28 9 12 28 9 12 28 19 38 39 19 38 39 19 38 39 17 18 20 17 18 20 17 18 20 11 32 33 11 32 33 11 32 33 19 22 19 22 19 22 23 43 44 23 43 44 23 43 44 46 47 48 46 47 48 46 47 48 13 36 37 13 36 37 13 36 37 3 25 3 25 3 25 8 32 33 8 32 33 8 32 33 10 36 37 10 36 37 10 36 37 17 45 17 45 17 45 15 45 15 45 1 2 24 1 2 24 24 49 50 24 49 50 24 49 50 51 52 53 51 52 53 4 23 4 23 4 23 4 22 4 22 4 22 173.8301 44.6234 -68.8878 -65.6736 165.1196 51.6085 56.7123 -72.4945 173.9943 -39.3845 -166.7622 76.1043 -154.3084 78.3139 -38.8196 80.5899 -46.7878 -163.9213 58.9979 -63.2755 -179.4352 169.8378 47.5644 -68.5953 -65.3933 172.3333 56.1736 -58.5257 61.933 -177.7359 -170.1023 -49.6436 70.6875 62.2032 -177.3381 -57.007 61.0744 -178.3113 -58.2196 -178.4913 -57.877 62.2147 -56.6314 63.9829 -175.9254 -32.4587 -153.4363 87.5386 -156.4359 82.5865 -36.4386 81.6412 -39.3364 -158.3615 -176.6868 -51.4763 66.7119 62.12 -172.6695 -54.4812 -56.9915 68.219 -173.5927 -161.6106 75.3379 -39.9602 -41.8092 -164.8607 79.8411 77.614 -45.4376 -160.7357 -51.3538 -171.202 67.8132 -177.1184 63.0333 -57.9515 65.1871 -54.6612 -175.646 48.7449 -73.8168 170.8353 173.0886 50.5269 -64.821 -69.3028 168.1355 52.7877 23.2889 -160.3987 141.5187 -42.1689 -97.7511 78.5613 173.9681 51.3482 -64.059 54.699 -67.9208 176.6719 -64.61 172.7702 57.3629 171.0946 -69.258 50.616 -68.9399 50.7075 170.5815 51.7233 171.3708 -68.7552 20.3476 -100.007 141.6218 146.5051 26.1505 -92.2207 -94.9461 144.6993 26.3281 -35.0261 148.0185 -155.7693 27.2753 83.8638 -93.0916 -52.5665 70.3086 -174.9926 69.9942 -167.1306 -52.4318 -173.8682 -50.9931 63.7057 7.3751 128.5726 -113.6092 128.5008 -110.3017 7.5165 -112.9108 8.2867 126.1049 13.5589 -167.6195 136.3361 -44.8423 -109.2187 69.6029 -4.2441 177.029 179.5707 0.8438 -88.3836 159.2696 35.7264 88.032 -24.3147 -147.858 -59.4253 178.6478 62.0354 63.2198 -58.7071 -175.3195 178.3054 56.3785 -60.2339 104.7738 -134.3773 -13.5868 -78.2368 42.6121 163.4026 -95.15 85.7147 13.0598 -166.0755 139.6595 -39.4758 -129.132 49.9542 -6.9544 172.1318 108.6571 -72.2567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 18429 LenP2D= 58058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.61D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00205 0.00298 0.00331 0.00390 0.00459 0.00499 0.00544 0.00596 0.00713 0.00902 0.00978 0.01453 0.01546 0.01680 0.01714 0.02062 0.02251 0.02436 0.02787 0.02854 0.03098 0.03319 0.03556 0.03692 0.03857 0.03933 0.04342 0.04380 0.04437 0.04599 0.04648 0.04695 0.04749 0.04848 0.04902 0.04989 0.05106 0.05283 0.05323 0.05397 0.05422 0.05495 0.05532 0.05560 0.05596 0.05712 0.05820 0.05848 0.06169 0.06392 0.06901 0.07023 0.07092 0.07241 0.07340 0.07417 0.08004 0.08041 0.08080 0.08406 0.08627 0.08671 0.09015 0.09690 0.10102 0.10472 0.10718 0.10943 0.11283 0.11970 0.12805 0.13693 0.14134 0.14580 0.14617 0.15737 0.15925 0.15985 0.15989 0.16000 0.16004 0.16022 0.16038 0.16121 0.16242 0.16447 0.16685 0.17190 0.18599 0.18910 0.19653 0.21352 0.21541 0.22326 0.22814 0.23371 0.24498 0.24975 0.25397 0.25779 0.26385 0.26894 0.26972 0.27293 0.27392 0.27577 0.28320 0.28411 0.28661 0.28774 0.28910 0.29135 0.29246 0.29852 0.30693 0.31128 0.31499 0.31561 0.31782 0.31895 0.31997 0.32143 0.32272 0.32334 0.32464 0.32543 0.32639 0.32683 0.32723 0.32815 0.32991 0.33153 0.33213 0.33399 0.33415 0.33549 0.33605 0.33723 0.33863 0.33909 0.34034 0.34169 0.34207 0.34231 0.34359 0.34540 0.34749 0.41518 0.47569 0.54320 0.94526 1.03193 RFO step: Lambda=-4.26069175D-07. 1 2 0.00077622 0.00000093 0.00000092 0.00000043 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 R56 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 A113 A114 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 2.79454 2.68392 2.38477 2.36133 2.94903 2.94940 2.92203 2.93708 2.90970 2.93125 2.10974 2.95595 2.92200 2.09577 2.98556 2.94353 2.10767 2.92100 2.96329 2.95032 2.97746 2.89273 2.10963 2.93288 2.10005 2.08868 2.08863 2.09122 2.96609 2.08713 2.09071 2.08897 2.08667 2.84593 2.09469 2.10439 2.08425 2.08871 2.08364 2.57226 2.85567 2.94093 2.09492 2.08782 2.07334 2.08151 2.08651 2.08704 2.88496 2.93699 2.86305 2.08403 2.09108 2.09241 2.08919 2.08081 1.73142 1.87923 1.96828 2.01480 1.92523 1.93661 1.99016 1.81888 1.84606 2.07887 1.84906 1.86551 1.91186 1.93151 1.90748 1.91964 1.90617 1.88684 1.95600 1.96709 1.84375 1.96764 1.85252 1.86603 1.89904 1.88862 1.94779 1.90056 1.91295 1.91415 1.82092 2.06172 1.86791 2.01629 1.86641 1.81842 1.93510 1.90231 1.92799 1.91046 1.91769 1.86898 1.99053 1.91755 1.91042 1.89426 1.89168 1.85432 1.82135 1.96220 1.92994 1.95246 1.92956 1.86949 1.83931 1.93198 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0.00014 0.00039 0.00056 0.00069 0.00060 0.00078 0.00091 0.00053 0.00070 0.00083 0.00026 -0.00024 0.00024 0.00020 -0.00031 0.00017 0.00027 -0.00023 0.00024 0.00021 0.00045 0.00054 0.00017 0.00041 0.00050 0.00005 0.00029 0.00038 -0.00036 -0.00057 -0.00057 0.00004 -0.00017 -0.00017 -0.00020 -0.00041 -0.00042 0.00033 0.00036 0.00038 -0.00014 -0.00011 -0.00009 -0.00009 -0.00005 -0.00003 0.00006 -0.00057 0.00026 -0.00038 0.00013 -0.00050 -0.00025 -0.00021 -0.00008 -0.00041 -0.00037 -0.00023 -0.00019 -0.00015 -0.00002 0.00011 0.00038 0.00019 0.00004 0.00030 0.00011 0.00002 0.00028 0.00009 0.00069 0.00054 0.00060 0.00062 0.00047 0.00053 0.00074 0.00059 0.00065 -0.00010 -0.00021 0.00010 -0.00001 0.00009 -0.00002 -0.00027 -0.00038 -0.00036 -0.00011 -0.00022 -0.00019 -0.00007 -0.00018 -0.00015 -0.00065 -0.00063 -0.00064 -0.00089 -0.00087 -0.00088 -0.00090 -0.00088 -0.00089 -0.00054 -0.00004 -0.00083 -0.00033 -0.00094 -0.00044 0.00041 -0.00009 0.00105 0.00055 0.00032 0.00028 0.00043 -0.00028 -0.00032 -0.00017 0.00100 0.00095 0.00117 0.00108 0.00103 0.00125 0.00109 0.00104 0.00126 0.00395 0.00415 0.00357 0.00406 0.00426 0.00368 0.00021 0.00046 0.00019 0.00043 0.00008 0.00032 -0.00064 -0.00089 -0.00047 -0.00072 -0.00104 -0.00130 -0.00031 0.00028 -0.00013 -0.00025 0.00005 0.00020 -0.00005 -0.00009 0.00009 0.00004 -0.00010 -0.00016 0.00004 -0.00002 0.00009 -0.00002 -0.00009 -0.00001 0.00002 0.00002 -0.00013 -0.00003 -0.00006 -0.00010 0.00000 0.00007 0.00001 0.00004 -0.00003 0.00007 -0.00001 0.00000 0.00004 -0.00013 0.00010 -0.00005 0.00000 0.00002 -0.00002 -0.00012 -0.00005 -0.00018 -0.00004 0.00006 0.00004 0.00006 0.00002 0.00006 -0.00016 0.00006 0.00011 0.00005 0.00008 -0.00002 0.00008 0.00008 -0.00015 0.00008 -0.00004 -0.00007 0.00011 0.00004 -0.00016 -0.00010 0.00009 0.00003 0.00004 0.00012 -0.00006 0.00007 0.00008 0.00002 -0.00009 -0.00002 -0.00006 -0.00004 0.00012 -0.00016 -0.00008 0.00026 0.00006 0.00014 0.00017 0.00007 -0.00031 -0.00013 -0.00019 0.00002 0.00005 0.00010 -0.00007 0.00009 -0.00008 0.00013 -0.00010 0.00010 0.00004 -0.00009 -0.00005 -0.00009 0.00008 0.00007 0.00001 -0.00002 0.00003 -0.00019 0.00014 -0.00012 0.00021 -0.00007 -0.00001 -0.00001 0.00003 0.00017 -0.00013 -0.00004 0.00005 -0.00021 0.00026 -0.00008 0.00010 -0.00013 -0.00001 0.00001 -0.00006 0.00003 -0.00011 0.00014 -0.00015 -0.00011 0.00028 0.00009 0.00016 -0.00031 -0.00013 0.00023 -0.00005 0.00012 -0.00033 0.00022 -0.00027 0.00014 0.00011 0.00032 -0.00003 -0.00027 0.00008 -0.00012 0.00005 -0.00010 0.00007 0.00009 -0.00001 -0.00010 0.00004 0.00052 0.00003 0.00016 -0.00022 -0.00022 -0.00029 0.00003 -0.00012 0.00010 0.00057 0.00001 -0.00012 -0.00008 0.00005 -0.00042 0.00009 0.00025 0.00012 -0.00002 0.00013 0.00000 0.00006 0.00021 0.00008 -0.00063 -0.00060 -0.00077 -0.00060 -0.00058 -0.00075 -0.00070 -0.00067 -0.00084 0.00005 -0.00010 -0.00002 -0.00011 -0.00027 -0.00019 0.00002 -0.00014 -0.00005 -0.00099 -0.00095 -0.00081 -0.00086 -0.00082 -0.00068 -0.00089 -0.00085 -0.00070 0.00013 0.00016 0.00022 -0.00014 -0.00011 -0.00004 0.00008 0.00011 0.00017 0.00018 0.00041 0.00052 0.00047 0.00069 0.00081 0.00029 0.00051 0.00063 -0.00002 -0.00033 0.00003 -0.00008 -0.00039 -0.00002 -0.00002 -0.00032 0.00004 0.00035 0.00057 0.00070 0.00033 0.00056 0.00069 0.00023 0.00045 0.00058 -0.00015 -0.00034 -0.00038 0.00009 -0.00010 -0.00015 -0.00008 -0.00028 -0.00032 0.00031 0.00033 0.00036 0.00006 0.00008 0.00011 0.00004 0.00005 0.00008 -0.00002 -0.00075 0.00022 -0.00051 -0.00007 -0.00081 -0.00007 -0.00008 0.00006 -0.00025 -0.00026 -0.00013 0.00016 0.00015 0.00028 -0.00009 0.00023 0.00006 -0.00011 0.00021 0.00004 -0.00029 0.00003 -0.00014 0.00075 0.00056 0.00060 0.00069 0.00050 0.00054 0.00081 0.00062 0.00066 -0.00083 -0.00086 -0.00067 -0.00070 -0.00069 -0.00072 -0.00011 -0.00021 -0.00020 0.00007 -0.00004 -0.00002 0.00004 -0.00006 -0.00005 -0.00058 -0.00051 -0.00053 -0.00084 -0.00078 -0.00080 -0.00087 -0.00080 -0.00082 -0.00054 -0.00003 -0.00084 -0.00033 -0.00098 -0.00047 0.00037 -0.00014 0.00111 0.00060 0.00028 0.00036 0.00047 -0.00041 -0.00033 -0.00022 0.00096 0.00087 0.00111 0.00113 0.00104 0.00128 0.00112 0.00103 0.00128 0.00389 0.00415 0.00354 0.00392 0.00418 0.00357 0.00084 0.00057 0.00074 0.00047 0.00067 0.00040 -0.00126 -0.00098 -0.00103 -0.00075 -0.00164 -0.00135 2.79423 2.68420 2.38464 2.36108 2.94908 2.94960 2.92198 2.93700 2.90979 2.93129 2.10965 2.95579 2.92204 2.09574 2.98565 2.94352 2.10757 2.92099 2.96331 2.95033 2.97733 2.89271 2.10957 2.93277 2.10005 2.08875 2.08864 2.09126 2.96605 2.08720 2.09070 2.08897 2.08671 2.84581 2.09479 2.10434 2.08425 2.08872 2.08361 2.57214 2.85561 2.94075 2.09488 2.08787 2.07339 2.08157 2.08653 2.08710 2.88479 2.93704 2.86316 2.08408 2.09117 2.09240 2.08927 2.08089 1.73127 1.87931 1.96824 2.01473 1.92534 1.93665 1.99000 1.81879 1.84615 2.07890 1.84911 1.86563 1.91180 1.93158 1.90755 1.91966 1.90608 1.88682 1.95594 1.96705 1.84387 1.96748 1.85244 1.86629 1.89909 1.88876 1.94797 1.90063 1.91264 1.91402 1.82072 2.06174 1.86796 2.01639 1.86633 1.81851 1.93502 1.90245 1.92790 1.91056 1.91772 1.86889 1.99048 1.91746 1.91051 1.89433 1.89170 1.85430 1.82138 1.96201 1.93008 1.95234 1.92978 1.86942 1.83931 1.93196 1.94457 1.93040 1.95257 1.86639 1.98455 1.92673 1.91458 1.90387 1.89285 1.83500 1.95360 1.95541 1.91283 1.87056 1.88570 1.88294 2.16264 2.04720 2.07315 2.00425 1.90011 1.90706 1.89229 1.88584 1.86976 2.16585 2.04549 2.07174 1.94647 1.93561 1.93672 1.86560 1.88648 1.89030 2.13854 2.10658 2.03743 1.82012 1.92427 1.82508 1.96358 1.92748 1.99048 1.91468 1.93621 1.91567 1.90214 1.90318 1.89150 2.13484 2.19416 1.95314 1.91776 1.94202 1.91881 1.86445 1.89778 1.92185 3.11013 0.81548 -1.14838 -1.06913 2.91940 0.95554 1.07329 -1.22137 3.09795 -0.74228 -3.00868 1.23191 -2.74387 1.27291 -0.76968 1.32693 -0.93948 -2.98207 0.99893 -1.10531 3.12905 2.91374 0.80950 -1.23932 -1.16279 3.01615 0.96734 -1.04456 1.05726 -3.13639 -2.96247 -0.86065 1.22888 1.06546 -3.11590 -1.02637 0.98848 3.10795 -1.09918 -3.13467 -1.01519 1.06086 -1.03446 1.08501 -3.12212 -0.57374 -2.69297 1.50172 -2.81531 1.34865 -0.73985 1.37607 -0.74315 -2.83165 -3.09077 -0.84929 1.18267 1.06577 -2.97593 -0.94397 -1.00221 1.23927 -3.01195 -2.82494 1.31202 -0.70218 -0.71011 -2.85634 1.41265 1.36969 -0.77654 -2.79074 -0.83246 -2.89519 1.28033 -3.07372 1.14674 -0.96093 1.17205 -0.89068 -2.99835 0.85594 -1.27504 2.97829 3.09139 0.96042 -1.06944 -1.16262 2.98959 0.95974 0.29860 -2.82142 2.35383 -0.76619 -1.83571 1.32746 2.93377 0.80894 -1.22771 0.87202 -1.25281 2.99373 -1.22077 2.93758 0.90094 -2.98419 -0.90708 1.19472 -0.87931 1.19781 -2.98358 1.20613 -2.99994 -0.89814 0.40766 -1.67991 2.52881 2.70081 0.61324 -1.46123 -1.56769 2.62792 0.55346 -0.25732 2.92231 -2.42994 0.74969 1.81150 -1.29206 -0.93791 1.20572 -3.07063 1.16151 -2.97804 -0.97121 -3.07397 -0.93034 1.07649 0.09952 2.18813 -2.01642 2.22514 -1.96943 0.10921 -1.97615 0.11247 2.19110 0.18685 -2.97116 2.34556 -0.81246 -1.94795 1.17722 0.02580 -3.09914 -3.13767 0.02057 -1.25265 3.00686 0.79416 1.90937 -0.11430 -2.32701 -1.00419 -3.10667 1.08665 1.12489 -0.97759 -3.06746 -3.13741 1.04329 -1.04657 1.88298 -2.33894 -0.20508 -1.29591 0.76536 2.89922 -1.96397 1.22414 -0.01533 -3.11041 2.21601 -0.87907 -2.12972 0.96346 -0.00668 3.08649 2.05502 -1.13499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000026 0.006035 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.898275e-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 R56 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 20 21 22 23 23 23 25 25 25 22 22 21 24 6 10 11 16 7 13 26 8 15 27 9 12 28 17 18 20 14 21 29 12 30 31 32 33 14 34 35 36 37 19 38 39 40 41 42 19 22 23 43 44 45 46 47 48 25 24 24 49 50 51 52 53 1.4788 1.4203 1.262 1.2496 1.5606 1.5608 1.5463 1.5542 1.5397 1.5512 1.1164 1.5642 1.5463 1.109 1.5799 1.5577 1.1153 1.5457 1.5681 1.5612 1.5756 1.5308 1.1164 1.552 1.1113 1.1053 1.1053 1.1066 1.5696 1.1045 1.1064 1.1054 1.1042 1.506 1.1085 1.1136 1.1029 1.1053 1.1026 1.3612 1.5112 1.5563 1.1086 1.1048 1.0972 1.1015 1.1041 1.1044 1.5267 1.5542 1.5151 1.1028 1.1066 1.1073 1.1056 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 A113 A114 6 6 6 10 10 11 5 5 5 7 7 13 6 6 6 8 8 15 7 7 7 9 9 12 8 8 8 17 17 18 5 5 5 14 14 21 5 5 5 12 12 30 8 8 8 11 11 32 6 6 6 14 14 34 10 10 10 13 13 36 7 7 7 19 19 38 5 5 5 40 40 41 9 9 19 9 9 9 23 23 43 15 15 17 9 9 9 46 46 47 3 3 10 1 1 1 2 2 17 18 18 18 24 24 49 4 4 22 21 21 21 51 51 52 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 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 10 11 16 11 16 16 7 13 26 13 26 26 8 15 27 15 27 27 9 12 28 12 28 28 17 18 20 18 20 20 14 21 29 21 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 19 22 22 23 43 44 43 44 44 17 45 45 46 47 48 47 48 48 10 25 25 2 17 24 17 24 24 24 49 50 49 50 50 22 23 23 51 52 53 52 53 53 99.203 107.6718 112.7741 115.4393 110.3074 110.9597 114.0277 104.2142 105.7715 119.1105 105.9435 106.8857 109.5413 110.6674 109.2904 109.9872 109.2153 108.108 112.0703 112.7059 105.6394 112.7373 106.1416 106.9156 108.8068 108.2102 111.6003 108.894 109.6038 109.6727 104.3308 118.1278 107.0233 115.525 106.9372 104.1879 110.8732 108.9945 110.4658 109.4613 109.8754 107.0845 114.049 109.8674 109.4591 108.533 108.3854 106.2446 104.3556 112.4257 110.5773 111.8675 110.5558 107.1141 105.3848 110.6942 111.4139 110.5939 111.8811 106.9386 113.7033 110.4054 109.6824 109.088 108.4464 105.1456 111.9334 112.036 109.6004 107.1738 108.049 107.8764 123.9188 117.3026 118.7666 114.8304 108.8589 109.2843 108.4276 108.0377 107.1319 124.0868 117.2169 118.6895 111.5399 110.8941 110.9599 106.8726 108.0889 108.3213 122.5251 120.7053 116.7332 104.2905 110.2482 104.564 112.5055 110.4418 114.0439 109.6731 110.935 109.7504 108.9971 109.0567 108.3918 122.3155 125.7229 111.901 109.8471 111.2689 109.9466 106.8298 108.7316 110.1382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 10 10 10 11 11 11 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 10 10 10 11 11 11 5 5 5 13 13 13 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 15 15 15 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 12 12 12 28 28 28 7 7 7 9 9 9 28 28 28 8 8 18 18 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 18 18 18 5 5 5 21 21 21 29 29 29 5 5 14 14 29 29 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 7 7 38 38 39 39 9 9 22 22 9 9 9 19 19 19 9 9 9 43 43 43 44 44 44 3 3 3 10 10 10 1 1 2 2 17 17 18 18 49 49 50 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 24 7 13 26 7 13 26 7 13 26 14 21 29 14 21 29 14 21 29 12 30 31 12 30 31 12 30 31 40 41 42 40 41 42 40 41 42 8 15 27 8 15 27 8 15 27 14 34 35 14 34 35 14 34 35 9 12 28 9 12 28 9 12 28 19 38 39 19 38 39 19 38 39 17 18 20 17 18 20 17 18 20 11 32 33 11 32 33 11 32 33 19 22 19 22 19 22 23 43 44 23 43 44 23 43 44 46 47 48 46 47 48 46 47 48 13 36 37 13 36 37 13 36 37 3 25 3 25 3 25 8 32 33 8 32 33 8 32 33 10 36 37 10 36 37 10 36 37 17 45 17 45 17 45 15 45 15 45 1 2 24 1 2 24 24 49 50 24 49 50 24 49 50 51 52 53 51 52 53 4 23 4 23 4 23 4 22 4 22 4 178.1921 46.7092 -65.8043 -61.2555 167.2616 54.7481 61.4914 -69.9916 177.4949 -42.4936 -172.3504 70.6274 -157.1774 72.9658 -44.0564 76.0672 -53.7895 -170.8117 57.2312 -63.3239 179.2828 166.9513 46.3962 -70.9971 -66.6242 172.8208 55.4274 -59.7919 60.6313 -179.6557 -169.6878 -49.2647 70.4484 61.0973 -178.4796 -58.7665 56.6285 178.0637 -62.991 -179.5951 -58.1599 60.7854 -59.2747 62.1605 -178.8941 -32.8834 -154.319 86.0124 -161.3321 77.2323 -42.4363 78.8267 -42.609 -162.2776 -177.087 -48.6422 67.7601 61.0688 -170.4864 -54.0841 -57.4215 71.0233 -172.5744 -161.8773 75.1401 -40.2723 -40.7055 -163.6881 80.8995 78.4643 -44.5183 -159.9307 -47.6881 -165.8624 73.3793 -176.1164 65.7093 -55.049 67.1581 -51.0162 -171.7745 49.0235 -73.0729 170.6231 177.1199 55.0234 -61.2805 -66.6154 171.2881 54.9842 17.1096 -161.6121 134.8515 -43.8702 -105.1743 76.1041 168.0963 46.353 -70.3458 49.9776 -71.7657 171.5356 -69.954 168.3027 51.604 -170.9766 -51.985 68.449 -50.3742 68.6174 -170.9486 69.1231 -171.8853 -51.4513 23.3145 -96.284 144.8553 154.7058 35.1074 -83.7533 -89.8681 150.5334 31.6728 -14.6953 167.4856 -139.1872 42.9937 103.8308 -73.9883 -53.732 69.095 -175.9231 66.5457 -170.6273 -55.6454 -176.1276 -53.3007 61.6813 5.735 125.4 -115.5019 127.5397 -112.7954 6.3028 -113.1754 6.4895 125.5877 10.7368 -170.2332 134.4383 -46.5317 -111.5531 67.4769 1.4569 -177.5598 -179.8389 1.1444 -71.7874 172.2601 45.475 109.4227 -6.5297 -133.3149 -57.5904 -178.0485 62.197 64.387 -56.071 -175.8256 -179.8249 59.7171 -60.0374 107.664 -134.2489 -11.9529 -74.4747 43.6124 165.9085 -112.5755 70.1051 -0.9209 -178.2402 126.9293 -50.39 -121.9516 55.2578 -0.3238 176.8856 117.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2203063999998 AuxInfo=1/0/N:25,16,20,15,14,13,19,12,23,11,18,21,7,10,6,8,17,24,5,9,22,1,2,3,4/E:(22,23)/CRV:7.3,12.3,17.3,18.3,24.1,25.1/rA:53FFO1O1CCCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s5;s8s11;s6;s10s13;s7;s5;s9;s9;s15s17;s9;s3s10;s1s2s17;s18;s4s22s23;s21;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6256354 0.1071672 0.0984663 -10.00092 -9.98940 -9.93001 -9.91765 -9.91583 -9.91433 -9.91313 -9.91117 -9.91095 -9.90848 -9.90654 -9.90533 -9.90293 -9.90164 -9.89817 -9.89648 -9.89275 -9.88910 -9.88637 -9.87983 -1.17168 -1.09415 -1.00333 -0.98289 -0.80836 -0.78956 -0.74775 -0.73259 -0.70583 -0.70162 -0.68709 -0.66572 -0.65477 -0.63488 -0.62596 -0.61573 -0.59469 -0.56262 -0.55512 -0.54108 -0.52350 -0.51415 -0.49280 -0.48858 -0.48143 -0.47073 -0.45851 -0.45550 -0.44292 -0.43687 -0.42680 -0.41851 -0.41381 -0.40233 -0.39895 -0.39188 -0.39139 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53.00410 53.05083 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 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0.39547 -0.42374 0.13199 0.19802 0.04015 -0.06741 0.04797 -0.00508 -0.04654 0.01376 -0.06041 -0.02691 0.04883 0.04669 0.00002 0.00103 0.00706 0.00767 0.00130 0.00083 -0.00042 -0.00077 0.00770 0.00104 0.00350 -0.00188 0.00297 -0.00001 -0.00170 -0.00113 -0.00025 0.00103 0.00048 -0.00065 0.00249 0.00000 -0.00021 -0.00017 0.00306 -0.00007 -0.00012 -0.00002 -0.00002 -0.00001 0.00009 0.00017 0.00015 -0.00034 0.00029 0.00013 0.00008 0.00037 0.00016 0.00006 -0.00001 0.00011 -0.00007 0.00007 -0.00013 0.00011 0.00289 0.00125 0.00009 0.00016 0.00004 -0.00009 0.00060 0.00074 -0.00017 0.00177 -0.00340 -0.00132 -0.00103 -0.00105 -0.00048 -0.00126 0.00173 0.00060 -0.00057 -0.00405 0.00072 0.00388 -0.00042 0.00858 0.00837 -0.02158 0.00889 -0.01206 0.00000 0.01243 -0.00150 -0.02899 0.00349 0.00571 0.00783 -0.00031 0.00591 -0.01411 0.00433 0.00285 -0.01164 -0.01252 0.01576 -0.06879 0.02032 0.01007 0.00908 0.04028 -0.03537 0.03408 -0.02724 0.06417 0.02567 -0.10778 -0.06349 -0.00383 -0.00020 0.00554 0.03654 -0.00568 0.02607 0.01999 0.02886 0.02929 0.02426 0.00233 -0.02555 0.00172 0.02187 0.01331 0.03141 0.01851 -0.00715 -0.00112 -0.03630 0.00028 0.09009 -0.00573 -0.19556 0.12601 0.20188 -0.10073 -0.22930 -0.11776 -0.11038 -0.06854 -0.23637 0.19395 0.02262 -0.16591 0.21137 0.19289 0.27696 0.09644 -0.47700 -0.12508 0.30279 -0.10508 0.06109 -0.25176 0.27853 -0.10463 0.29560 0.17991 0.71185 -1.18152 0.35225 -0.47547 -0.40083 -0.09568 0.46671 0.23277 -0.48155 -0.45578 -0.09568 0.32865 -0.68625 0.02898 -0.02397 -0.17636 0.35811 -0.00376 0.02630 -0.03234 0.17101 -0.06193 -0.11042 0.04324 -0.25183 -0.07240 0.03398 -0.01074 0.07461 0.15641 -0.23696 -0.02764 0.18745 0.05423 0.12174 -0.00699 0.44971 -0.16375 0.34544 0.54533 0.28704 0.37678 0.08627 -0.34390 -0.01276 0.00741 -0.54125 0.14635 0.39056 0.27549 -0.37427 -0.32640 0.18331 0.20938 -0.21705 -0.75879 -0.69694 -0.08595 0.27797 -0.47083 0.56506 0.03038 0.23686 0.09075 -0.07234 -0.14465 0.50671 -0.40744 -0.09265 -0.45444 0.50481 0.03895 -0.26475 -0.58773 0.67061 -0.13267 0.06435 0.60992 -0.17735 0.07809 0.26232 -0.00193 0.54885 -0.18098 -0.02013 -0.12643 -0.05737 -0.06379 -0.01721 -0.09710 0.19340 -0.07155 -0.16478 0.14790 0.31628 0.44577 -0.31695 -0.90778 -0.23981 0.54292 -0.01911 0.04125 -0.04489 0.47199 -0.12812 0.09998 0.19015 0.05008 -0.01010 -0.58371 0.14292 -0.00132 -0.60263 -0.24770 -0.72252 0.14119 0.49394 0.22085 0.12509 0.00949 0.01581 -0.55188 -1.38895 -1.10679 1.57255 -0.32550 -0.14753 0.16312 -0.04070 0.06371 -0.10643 -0.21720 -0.06520 0.12562 -0.02205 -0.11583 -0.18916 -0.08960 0.42759 0.08808 -0.88086 0.32672 -0.71118 0.76881 -0.25278 -0.36897 -0.14370 0.11847 -0.02875 0.00671 0.18436 -0.25157 0.00973 -0.01617 0.02804 -0.13021 0.00016 -0.01859 -0.03567 -0.02696 -0.00306 -0.00651 0.00536 0.00296 -0.06990 -0.01235 -0.05453 0.04825 -0.07811 0.00149 0.02728 0.01877 0.01023 -0.01178 -0.03326 0.01003 -0.00059 0.00316 -0.01505 0.00121 -0.01124 0.00126 0.00169 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 53 H 1S 2S 1 -5.7518 0.9164 -0.1663 5.8267 -183.7457 -148.6641 -148.4500 -23.4899 6.1010 -0.9221 -23.4591 11.6225 11.8366 -23.4899 6.1010 -0.9221 -240.5117 24.7560 -5.5398 57.2577 40.6021 24.9296 -6.0038 3.6794 -0.8247 -7.4113 -12212.3251 -1769.5087 -685.9132 -361.3530 279.8069 28.0021 -3.4259 0.0831 -5.3143 -2302.6068 -2000.2070 -406.2884 -28.8058 7.7400 18.9938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2203063999998 AuxInfo=1/0/N:25,16,20,15,14,13,19,12,23,11,18,21,7,10,6,8,17,24,5,9,22,1,2,3,4/E:(22,23)/CRV:7.3,12.3,17.3,18.3,24.1,25.1/rA:53FFO1O1CCCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s5;s8s11;s6;s10s13;s7;s5;s9;s9;s15s17;s9;s3s10;s1s2s17;s18;s4s22s23;s21;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5981581 0.1041077 0.0966071 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= 288 289 289 290 290 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 18317 LenP2D= 57576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.81D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 288 288 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1165.09324731347 -1165.11532375687 -0.022076443400 -1165.52049416108 -0.405170404209 -1165.59327943150 -0.072785270420 -1165.65677999628 -0.063500564781 -1165.65864312133 -0.001863125045 -1165.65883546372 -0.000192342394 -1165.65890429283 -0.000068829107 -1165.65891029186 -0.000005999035 -1165.65952546455 -0.000615172687 -1165.65953522574 -0.000009761189 -1165.65953236534 0.000002860403 -1165.65953582231 -0.000003456973 -1165.65953590762 -0.000000085306 -1165.65953591163 -0.000000004012 -1165.65953591188 -0.000000000250 -1165.65953591194 -0.000000000065 -1165.65953591 17 1.161232636760e+03 -7.550332346157e+03 2.809967942874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26291933e+00 3.60524531e-01 -6.54445348e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014536994 -0.011464364 0.077027161 0.020752638 0.050255789 -0.036019597 0.007014203 -0.073709534 0.012139726 0.066258337 0.003348509 -0.038469079 -0.002362808 -0.000447147 -0.016140668 -0.001359875 -0.004383209 0.005538090 -0.001689886 0.003328634 -0.005300520 0.001999688 0.000558666 0.003777769 -0.004738068 -0.001600882 -0.008105114 0.009053416 -0.000030875 -0.000551622 -0.005658794 -0.009163764 0.002373838 0.002231095 -0.007650615 0.000340333 0.004164197 0.005819932 -0.000149221 -0.008069174 0.008083118 -0.000982717 -0.007706609 0.001441199 0.003900863 0.001891454 -0.002363394 0.003837207 0.006046105 -0.015745739 -0.003425388 -0.007659708 -0.004999720 -0.001122874 -0.002818909 0.020493977 -0.002815022 -0.001335679 -0.002017045 0.007350994 -0.009038036 0.057912166 -0.015682877 -0.028622648 -0.020883166 -0.033478498 0.006058035 -0.016378654 0.002139356 -0.057037521 -0.009749530 0.033278175 -0.016841930 0.000075161 0.001808021 -0.001034134 -0.002777837 0.004062863 -0.000062483 0.002066825 -0.006340491 0.000017778 0.000751702 0.003086509 0.001366341 -0.000074203 0.003935458 0.000449192 0.003577001 -0.003261476 0.002069455 0.001384122 0.000217643 -0.002261897 0.000474261 -0.004872558 -0.001300869 0.000332116 -0.000096215 0.000749238 0.002858914 -0.001041244 0.000546576 -0.000632828 0.002755025 -0.001251691 0.000270385 0.000517019 -0.001711749 0.002073030 -0.000775538 0.001227251 0.000309991 -0.000962876 -0.000741284 -0.000331942 -0.000186514 0.002724973 -0.000432477 0.003002719 -0.003082408 0.006568506 0.004102007 -0.001260646 -0.002030374 -0.000597198 0.000489946 0.001408104 0.000136701 0.002298512 0.001711589 0.001251469 0.007513670 -0.001703031 -0.001768310 0.004836003 0.000177542 0.002764566 -0.000401150 0.003257085 0.002390977 -0.000006913 -0.004474328 0.001268770 0.000953129 0.004946817 0.000609482 -0.001145658 0.002654722 -0.001706604 0.001363453 0.004381745 0.003869207 0.001584865 0.005869366 -0.003921276 0.001003983 -0.003346314 0.000291547 0.077027161 0.014965380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1165.69017270805 -1165.69016674182 0.000005966228 -1165.69016792969 -0.000001187869 -1165.69102484854 -0.000856918851 -1165.69103113500 -0.000006286456 -1165.69102616591 0.000004969088 -1165.69103258956 -0.000006423653 -1165.69103275009 -0.000000160524 -1165.69103275259 -0.000000002501 -1165.69103275326 -0.000000000676 -1165.69103275333 -0.000000000066 -1165.69103275335 -0.000000000021 -1165.69103275 12 1.159858837559e+03 -7.484731131853e+03 2.778031126852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.278014 -24.269081 -18.781354 -18.759959 -10.066716 -10.009659 -9.995619 -9.938642 -9.929194 -9.923255 -9.920805 -9.918997 -9.918473 -9.914772 -9.913172 -9.912385 -9.911553 -9.910378 -9.905409 -9.905334 -9.902735 -9.896512 -9.891944 -9.890713 -9.880314 -1.126239 -1.071448 -0.976609 -0.955058 -0.804883 -0.787735 -0.746638 -0.731654 -0.705026 -0.702443 -0.686867 -0.667022 -0.652426 -0.634132 -0.623030 -0.615222 -0.593252 -0.561415 -0.555815 -0.541518 -0.520162 -0.509890 -0.490784 -0.482547 -0.472022 -0.467107 -0.453785 -0.450653 -0.440468 -0.432188 -0.422227 -0.412168 -0.409781 -0.399953 -0.398635 -0.392138 -0.389690 -0.385568 -0.376211 -0.373072 -0.370550 -0.368477 -0.361278 -0.358809 -0.350309 -0.347644 -0.344989 -0.342681 -0.336674 -0.335091 -0.330804 -0.328887 -0.325507 -0.319376 -0.318593 -0.312126 -0.310550 -0.305806 -0.301542 -0.293475 -0.289237 -0.283829 -0.278761 -0.271893 -0.259679 -0.251151 -0.240428 -0.215499 -0.201783 -0.100487 -0.070020 -0.041531 0.031326 0.053772 0.061383 0.064006 0.071458 0.072833 0.075969 0.084002 0.086388 0.094622 0.101117 0.104907 0.108222 0.114534 0.115920 0.122051 0.124949 0.127740 0.130566 0.133098 0.136278 0.137624 0.140344 0.143651 0.151357 0.153290 0.154341 0.158063 0.161687 0.163355 0.171212 0.172285 0.179541 0.181947 0.188144 0.194878 0.196714 0.200222 0.202194 0.207157 0.215555 0.220282 0.221719 0.223497 0.232692 0.239025 0.239752 0.243355 0.245424 0.250857 0.261568 0.263348 0.266061 0.270952 0.280823 0.283516 0.286991 0.297382 0.303788 0.307880 0.312020 0.313397 0.320549 0.324728 0.335050 0.342491 0.345409 0.349111 0.362267 0.364616 0.368574 0.382585 0.385015 0.387553 0.390884 0.398002 0.402419 0.406275 0.413029 0.414687 0.426255 0.433823 0.443328 0.445825 0.447277 0.457527 0.460146 0.472172 0.476628 0.484757 0.490713 0.498644 0.502772 0.505941 0.511963 0.519454 0.524117 0.527369 0.546311 0.553006 0.558316 0.568506 0.576912 0.590186 0.592729 0.604385 0.612706 0.619092 0.629608 0.637987 0.650216 0.672945 0.705327 0.711318 0.733835 0.754073 0.757519 0.764298 0.788887 0.812310 0.824445 0.830734 0.856724 0.859976 0.871956 0.883953 0.892821 0.900676 0.904770 0.923810 0.926942 0.933958 0.947333 0.954361 0.958910 0.960158 0.978227 0.996970 1.006396 1.011891 1.019109 1.031167 1.036915 1.046614 1.053665 1.065047 1.076143 1.084216 1.089221 1.092607 1.112098 1.122396 1.129599 1.143705 1.149806 1.156022 1.163423 1.172981 1.177486 1.189276 1.198615 1.213455 1.236863 1.241720 1.264638 1.271705 1.283835 1.292102 1.312193 1.322745 1.329680 1.352280 1.380041 1.418734 1.445669 1.451891 1.486597 1.545696 1.620099 1.639303 1.661812 1.686703 1.932663 2.077645 22.349941 22.449092 22.485517 22.531104 22.547630 22.584183 22.595134 22.608355 22.615829 22.624774 22.634280 22.659090 22.665067 22.674449 22.686354 22.703725 22.715004 22.746079 22.749222 22.762405 22.773287 41.511844 41.544299 52.987393 53.034524 37.166713 37.167872 29.116728 29.116807 15.960010 15.954706 15.956555 15.958764 15.953073 15.954579 15.954981 15.956870 15.955725 15.958389 15.957989 15.955931 15.958098 15.956723 15.956196 15.954507 15.957228 15.956655 15.956706 15.955395 15.955526 3.456282 3.875933 2.696130 2.635050 1.342080 1.379871 1.423448 1.480465 1.484098 1.544190 1.489427 1.660608 1.459769 1.547653 1.384237 1.352207 1.549040 1.449599 1.482502 1.474391 1.621287 1.800765 1.117041 1.713835 1.808521 2.059571 1.218022 1.409224 1.039122 1.155636 1.355594 1.231180 1.256288 1.382758 1.194065 1.439735 1.332458 1.248433 1.564009 1.312784 1.591210 1.192730 1.628440 1.357731 1.960255 1.745016 1.825099 1.146380 1.530810 2.209772 2.089888 1.627200 1.569622 2.454794 1.819542 1.500191 1.469225 1.519045 1.705684 1.398037 1.385696 1.388375 1.319538 1.246751 1.585862 1.498264 1.535817 2.248100 2.300314 2.195515 2.015428 1.760549 2.566915 1.194178 1.876760 1.143789 1.223247 1.477321 1.439667 1.379381 1.260911 1.244371 1.182771 1.208514 1.303720 1.157295 1.283214 1.241844 1.368566 1.256851 1.236849 1.151822 1.359577 1.427021 1.181365 1.323318 1.201964 1.186147 1.297686 1.401366 1.509829 1.092744 1.406083 1.218524 1.213312 1.337231 1.390175 1.599949 1.354087 1.458197 1.517489 1.462820 1.461803 1.365396 1.537614 1.510529 1.656449 1.685246 1.751192 1.578567 1.571857 1.501658 1.465224 1.615040 1.460754 1.519966 1.601550 1.399535 1.589415 1.866313 1.797070 1.807897 1.572389 1.507928 1.751348 1.762697 1.666698 2.162451 2.031996 1.823811 1.921345 2.122031 2.216181 1.928574 2.083030 2.161201 2.217775 2.024884 2.029057 1.962207 2.367373 1.829868 1.942770 2.339015 2.128661 2.126192 2.326108 2.288675 2.203893 2.328833 2.387728 2.436626 1.976713 1.878130 2.047466 2.325600 2.448806 2.370203 2.328554 2.004617 2.066112 2.107725 2.060746 2.068296 2.076753 2.012443 2.121884 2.294284 2.161733 2.241229 2.091446 2.109185 2.252030 2.082390 2.198301 2.278525 2.109158 2.193212 2.276684 2.374119 2.673699 2.516454 2.458150 2.690454 2.679957 2.596390 2.782137 2.907594 2.744871 2.651950 2.929112 2.867441 3.086976 2.821843 3.066292 2.913762 2.831445 2.981206 3.018583 3.038192 2.860663 3.017164 2.983671 3.082726 2.996787 3.017796 2.837943 2.922818 2.976833 2.892612 2.858184 2.866447 2.789146 2.824113 2.907469 2.812596 2.888973 3.001059 2.785699 3.005855 2.801383 2.892067 2.897989 2.823357 2.891865 2.794863 2.779090 2.758416 2.878924 2.807696 2.870702 2.863914 2.911854 2.996375 3.221021 3.017118 3.072244 3.293616 3.036520 3.181684 3.439547 3.965119 4.452687 4.926071 6.415915 6.400168 57.417404 57.418717 57.407033 57.412239 57.390505 57.408019 57.405587 57.406511 57.398272 57.398385 57.397317 57.392991 57.402734 57.393704 57.400991 57.378919 57.397089 57.395076 57.395345 57.394027 57.401286 105.844306 105.844213 135.435271 135.432430 1.159858837559D+03 PT12348.700S 2018-01-18T13:39:31.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|53 H 1S|2S 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|53 H 1S|2S 1.13103 0.86128 1.02578 0.92787 1.38197 1.39268 1.12499 0.48309 0.50544 0.36906 1.13100 0.86126 1.02808 0.91420 1.35415 1.17274 1.38702 0.45857 0.37235 0.48955 1.13254 0.85914 0.97521 0.87537 1.35437 1.04691 0.96553 0.44408 0.23061 0.33365 1.13258 0.85908 0.98509 0.85790 0.99706 1.34507 1.01256 0.26131 0.42167 0.27669 1.17437 0.81386 0.71905 0.53428 0.84288 0.86940 0.85566 -0.04252 -0.04730 -0.12282 1.17434 0.81389 0.71611 0.62344 0.87027 0.85414 0.88951 0.03597 0.04150 0.10276 1.17429 0.81391 0.71617 0.61617 0.86715 0.85412 0.90411 0.05715 0.04131 0.15044 1.17436 0.81397 0.71607 0.62873 0.84788 0.86288 0.89024 0.00070 0.03905 0.11211 1.17438 0.81373 0.71404 0.63117 0.86236 0.84198 0.85990 -0.01033 -0.06038 -0.08250 1.17434 0.81388 0.71913 0.64538 0.87013 0.85655 0.89649 0.05180 0.02355 0.18001 1.17429 0.81409 0.71872 0.67585 0.86757 0.89867 0.89417 0.11171 0.17567 0.20099 1.17426 0.81410 0.71638 0.67671 0.86345 0.88238 0.91990 0.09747 0.18191 0.21999 1.17429 0.81415 0.71896 0.65477 0.84179 0.89711 0.91863 0.07840 0.17904 0.26600 1.17432 0.81418 0.72007 0.64666 0.87947 0.84545 0.91776 0.13640 0.11301 0.21852 1.17424 0.81411 0.72101 0.68445 0.86828 0.90463 0.91198 0.04609 0.17040 0.21215 1.17420 0.81423 0.71777 0.75154 0.92794 0.92969 0.86236 0.24477 0.26514 0.15487 1.17435 0.81386 0.74702 0.40967 0.85595 0.92588 0.81526 -0.17630 -0.12630 0.23651 1.17431 0.81411 0.72109 0.66962 0.84075 0.90275 0.90744 0.06065 0.20329 0.20998 1.17444 0.81394 0.74930 0.60966 0.91812 0.93877 0.72408 0.10205 0.11911 0.22522 1.17423 0.81419 0.72003 0.74135 0.93815 0.91747 0.85753 0.26295 0.23268 0.15088 1.17471 0.81377 0.79448 0.37576 0.93258 0.83041 0.66355 0.07463 0.05479 0.13489 1.17474 0.81350 0.77803 0.55798 0.91383 0.75481 0.69944 0.09389 0.09011 0.06875 1.17422 0.81413 0.72210 0.67915 0.87075 0.87996 0.94450 0.09717 0.13550 0.24316 1.17465 0.81380 0.79693 0.34057 0.76612 0.91999 0.76493 0.09389 0.08444 0.10430 1.17421 0.81424 0.72710 0.71799 0.88690 0.93311 0.91540 0.17213 0.21479 0.21248 0.51599 0.28082 0.51795 0.22751 0.51441 0.28550 0.50848 0.24848 0.51406 0.29878 0.51207 0.23807 0.51754 0.25280 0.51724 0.26868 0.51684 0.27143 0.51575 0.24576 0.51552 0.26120 0.51632 0.27205 0.51095 0.25593 0.50778 0.26595 0.51510 0.26367 0.51373 0.26693 0.50763 0.22721 0.51314 0.25812 0.51480 0.24607 0.51145 0.23631 0.51073 0.23536 0.51190 0.26030 0.51283 0.26654 0.50853 0.23632 0.50561 0.23580 0.50334 0.25816 0.50646 0.25760 0.50535 0.23897 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 53 F F O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.203190 -0.168925 -0.217414 -0.149011 0.403145 -0.121929 -0.194834 -0.085976 0.255649 -0.231266 -0.531744 -0.546541 -0.543143 -0.465834 -0.507336 -0.842514 0.324096 -0.503980 -0.374709 -0.809453 0.150441 0.054928 -0.560643 0.140384 -0.768353 0.203191 0.254537 0.200083 0.243036 0.187152 0.249861 0.229665 0.214074 0.211727 0.238491 0.223281 0.211622 0.233120 0.226270 0.221239 0.219333 0.265161 0.228736 0.239135 0.252242 0.253907 0.227798 0.220622 0.255156 0.258588 0.238503 0.235936 0.255684 0.00000 -2.24108369e+00 3.72045813e-01 -2.73625310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6963 0.9456 -0.6955 5.8160 -184.0328 -147.4359 -151.5943 -25.4646 11.0938 0.1992 -23.0118 13.5851 9.4267 -25.4646 11.0938 0.1992 -212.0065 19.2185 0.2742 56.6560 38.2565 11.0174 -17.1482 4.6502 -3.6117 -10.3940 -12378.3965 -1756.9355 -791.9427 -485.5275 523.4482 24.6604 6.5968 101.7475 2.5725 -2325.6579 -2152.5396 -422.3263 16.9461 28.1246 23.6457 0 -1165.6910328 6.883E-9 5.785E-5 -17.1087213,10.1001927,7.0085286,-18.9323099,8.2479421,0.1481092 C01 [X(C21H28F2O2)] -2.2410837 0.3720458 -0.2736253 @ -0.000003620 0.000011593 -0.000006703 0.000028626 0.000011580 0.000035157 -0.000034931 0.000124173 -0.000110612 -0.000213185 -0.000048695 0.000223863 0.000056855 -0.000053326 0.000126448 -0.000044184 0.000050079 -0.000111463 0.000022096 -0.000032748 0.000034057 -0.000082725 0.000068816 -0.000046330 -0.000033515 -0.000016507 -0.000002089 -0.000044125 0.000084680 -0.000053365 0.000063747 0.000034665 -0.000032792 -0.000061271 0.000001017 0.000007775 -0.000055168 -0.000057579 0.000057814 0.000060738 -0.000058763 0.000044376 0.000062136 -0.000028302 -0.000049736 0.000007842 0.000009456 -0.000023399 0.000016521 0.000053504 -0.000011150 0.000106567 -0.000011495 -0.000024284 -0.000017630 -0.000132828 0.000012544 0.000074893 0.000057326 0.000010196 -0.000020901 -0.000156572 -0.000010040 -0.000048329 -0.000022232 0.000057536 -0.000134381 0.000025495 -0.000022937 0.000263174 0.000053030 -0.000223181 0.000154446 0.000012393 0.000135660 0.000006702 -0.000006288 0.000038760 0.000012804 -0.000010719 -0.000013180 0.000014961 0.000009448 0.000052394 -0.000006426 0.000008487 0.000018502 -0.000008174 -0.000007096 -0.000006838 -0.000023802 -0.000021658 -0.000007528 0.000006827 0.000008610 -0.000011992 0.000005608 -0.000018791 -0.000011723 0.000003242 0.000022431 -0.000010458 0.000012086 0.000012520 0.000000580 -0.000018944 0.000008834 -0.000009062 0.000003732 0.000025023 -0.000012093 -0.000017417 0.000025058 0.000039392 0.000007458 0.000032330 0.000039705 -0.000006508 -0.000017004 0.000005761 -0.000002591 0.000013774 -0.000004909 0.000017330 -0.000002708 -0.000018062 0.000024148 -0.000012407 0.000004958 -0.000048566 0.000006902 0.000006896 -0.000031612 0.000038601 -0.000001870 0.000040379 -0.000020041 -0.000033642 -0.000048841 -0.000034468 0.000010071 -0.000020352 -0.000016941 0.000021871 0.000025592 -0.000003364 -0.000011549 0.000027611 -0.000014910 0.000002166 -0.000032965 0.000024617 -0.000042681 -0.000033517 -0.000013783 -0.000045424 -0.000032440 -0.000015216 -0.000017392 322.2203063999998 AuxInfo=1/0/N:25,16,20,15,14,13,19,12,23,11,18,21,7,10,6,8,17,24,5,9,22,1,2,3,4/E:(22,23)/CRV:7.3,12.3,17.3,18.3,24.1,25.1/rA:53FFO1O1CCCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s5;s8s11;s6;s10s13;s7;s5;s9;s9;s15s17;s9;s3s10;s1s2s17;s18;s4s22s23;s21;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242128 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28F2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2203063999998 0 1 AuxInfo=1/0/N:25,16,20,15,14,13,19,12,23,11,18,21,7,10,6,8,17,24,5,9,22,1,2,3,4/E:(22,23)/CRV:7.3,12.3,17.3,18.3,24.1,25.1/rA:53FFO1O1CCCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s5;s8s11;s6;s10s13;s7;s5;s9;s9;s15s17;s9;s3s10;s1s2s17;s18;s4s22s23;s21;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30683.inp" -scrdir="/scratch/" chk=000242128-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 000242128 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 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 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 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 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000061 0.054605 0.008684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.469875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.1501191292 306 712 306 94 94 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 53 53 53 1.00e+00 60 F C21H28F2O2 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 0 322.2203063999998 AuxInfo=1/0/N:25,16,20,15,14,13,19,12,23,11,18,21,7,10,6,8,17,24,5,9,22,1,2,3,4/E:(22,23)/CRV:7.3,12.3,17.3,18.3,24.1,25.1/rA:53FFO1O1CCCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s5;s8s11;s6;s10s13;s7;s5;s9;s9;s15s17;s9;s3s10;s1s2s17;s18;s4s22s23;s21;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5981581 0.1041077 0.0966071 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 18317 LenP2D= 57576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.81D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 288 288 288 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1165.13154356228 -1165.17888306205 -0.047339499767 -1163.02275377349 2.156129288559 -1165.47804954076 -2.455295767269 -1165.57028440534 -0.092234864577 -1165.44689574357 0.123388661766 -1165.67924359466 -0.232347851090 -1165.68982105378 -0.010577459117 -1165.69004627011 -0.000225216337 -1165.69016426852 -0.000117998411 -1165.69017732562 -0.000013057097 -1165.69101249439 -0.000835168768 -1165.69087625049 0.000136243902 -1165.69104832310 -0.000172072612 -1165.69105326856 -0.000004945462 -1165.69105382586 -0.000000557299 -1165.69105422257 -0.000000396710 -1165.69105423748 -0.000000014913 -1165.69105424022 -0.000000002737 -1165.69105424078 -0.000000000560 -1165.69105424079 -0.000000000006 -1165.69105424088 -0.000000000097 -1165.69105424 22 1.159858757773e+03 -7.484731000746e+03 2.778031069603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 2.75D+02 4.73D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 7.32D+01 1.66D+00. 159 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.31D-01 2.89D-02. 159 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 8.53D-05 1.09D-03. 82 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 9.34D-09 8.28D-06. 7 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 9.97D-13 9.77D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.87D-15 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 728 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.787 -12.302 213.462 -3.663 -5.974 169.302 386.835 -23.934 402.617 -11.231 -29.494 333.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11573.200S 2018-01-18T14:28:05.000+01:00 -24.27802 -24.26908 -18.78135 -18.75996 -10.06672 -10.00966 -9.99562 -9.93865 -9.92920 -9.92326 -9.92081 -9.91900 -9.91847 -9.91477 -9.91317 -9.91238 -9.91155 -9.91038 -9.90541 -9.90533 -9.90274 -9.89651 -9.89194 -9.89071 -9.88031 -1.12624 -1.07145 -0.97661 -0.95506 -0.80488 -0.78774 -0.74664 -0.73165 -0.70503 -0.70244 -0.68687 -0.66702 -0.65243 -0.63413 -0.62303 -0.61522 -0.59325 -0.56142 -0.55581 -0.54152 -0.52016 -0.50989 -0.49078 -0.48255 -0.47202 -0.46711 -0.45379 -0.45065 -0.44047 -0.43219 -0.42223 -0.41217 -0.40978 -0.39995 -0.39864 -0.39214 -0.38969 -0.38557 -0.37621 -0.37307 -0.37055 -0.36848 -0.36128 -0.35881 -0.35031 -0.34764 -0.34499 -0.34268 -0.33667 -0.33509 -0.33080 -0.32889 -0.32551 -0.31938 -0.31859 -0.31213 -0.31055 -0.30581 -0.30154 -0.29347 -0.28924 -0.28383 -0.27876 -0.27189 -0.25968 -0.25115 -0.24043 -0.21550 -0.20178 -0.10049 -0.07002 -0.04153 0.03132 0.05377 0.06138 0.06401 0.07146 0.07283 0.07597 0.08400 0.08639 0.09462 0.10112 0.10491 0.10822 0.11453 0.11592 0.12205 0.12495 0.12774 0.13057 0.13310 0.13628 0.13762 0.14034 0.14365 0.15136 0.15329 0.15434 0.15806 0.16169 0.16336 0.17121 0.17229 0.17954 0.18195 0.18815 0.19488 0.19671 0.20022 0.20219 0.20716 0.21556 0.22028 0.22172 0.22350 0.23269 0.23902 0.23975 0.24336 0.24542 0.25086 0.26157 0.26335 0.26606 0.27095 0.28082 0.28352 0.28699 0.29738 0.30379 0.30788 0.31202 0.31340 0.32055 0.32473 0.33505 0.34249 0.34541 0.34911 0.36227 0.36461 0.36857 0.38259 0.38501 0.38755 0.39089 0.39800 0.40242 0.40628 0.41303 0.41469 0.42625 0.43383 0.44333 0.44583 0.44728 0.45753 0.46015 0.47217 0.47663 0.48475 0.49072 0.49865 0.50277 0.50594 0.51196 0.51946 0.52412 0.52737 0.54631 0.55300 0.55832 0.56850 0.57691 0.59018 0.59273 0.60438 0.61271 0.61909 0.62960 0.63798 0.65021 0.67295 0.70533 0.71132 0.73382 0.75407 0.75752 0.76429 0.78888 0.81231 0.82445 0.83073 0.85673 0.85997 0.87196 0.88395 0.89282 0.90067 0.90477 0.92381 0.92694 0.93395 0.94733 0.95436 0.95891 0.96016 0.97823 0.99697 1.00640 1.01189 1.01911 1.03116 1.03691 1.04661 1.05366 1.06504 1.07615 1.08422 1.08922 1.09261 1.11210 1.12240 1.12960 1.14370 1.14980 1.15602 1.16342 1.17297 1.17748 1.18928 1.19861 1.21345 1.23686 1.24172 1.26464 1.27171 1.28383 1.29210 1.31219 1.32274 1.32968 1.35228 1.38004 1.41873 1.44567 1.45189 1.48660 1.54570 1.62010 1.63930 1.66181 1.68671 1.93266 2.07764 22.34994 22.44909 22.48552 22.53110 22.54763 22.58418 22.59513 22.60835 22.61583 22.62477 22.63428 22.65909 22.66507 22.67445 22.68635 22.70373 22.71500 22.74608 22.74922 22.76240 22.77328 41.51184 41.54430 52.98739 53.03452 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 53 F F O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.203176 -0.168920 -0.217425 -0.149014 0.403065 -0.121871 -0.194755 -0.085991 0.255683 -0.231214 -0.531687 -0.546534 -0.543183 -0.465844 -0.507339 -0.842488 0.324003 -0.503967 -0.374686 -0.809450 0.150447 0.054858 -0.560692 0.140435 -0.768357 0.203192 0.254511 0.200081 0.243013 0.187131 0.249844 0.229658 0.214072 0.211731 0.238499 0.223286 0.211624 0.233121 0.226271 0.221230 0.219330 0.265154 0.228742 0.239144 0.252233 0.253913 0.227802 0.220621 0.255165 0.258602 0.238510 0.235939 0.255687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F O O C C C C C C C C C C C C C C C C C C C C C -0.203176 -0.168920 -0.217425 -0.149014 0.403065 0.081321 0.059756 0.114090 0.255683 0.011799 -0.094712 -0.102805 -0.092953 -0.030934 -0.047947 -0.136773 0.324003 -0.036081 -0.122453 -0.107114 0.150447 0.054858 -0.046926 0.140435 -0.038222 0.00000 -2.24090763e+00 3.58196017e-01 -2.92575080e-01 2.78786511e+02 -1.23022589e+01 2.13462235e+02 -3.66332672e+00 -5.97399565e+00 1.69302332e+02 -0.0006 0.0001 0.0004 3.0474 7.3866 13.2108 31.9251 43.8102 49.7074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8686 43.7488 49.7043 66.2644 84.2570 93.4454 114.3483 126.8770 138.8006 162.6381 169.9539 194.7234 198.0484 209.2805 228.6054 241.6242 245.8690 257.7896 280.1781 284.6835 290.5015 301.2229 310.5300 316.9624 332.1948 337.1835 361.7807 391.5582 428.5806 433.1982 442.4658 462.1479 475.8555 483.0403 512.0489 529.4952 545.1017 559.6901 584.7979 589.0813 629.3552 639.7369 658.5948 693.4166 710.5850 712.1776 790.8300 797.0425 822.0641 836.1510 838.7875 848.9563 871.5919 885.6550 899.8196 909.4620 923.8878 937.6165 946.8755 954.2773 968.8682 975.9283 987.9069 998.1222 1005.3612 1009.4328 1022.9942 1027.1435 1042.7777 1045.0948 1057.0435 1079.0213 1087.9304 1097.4311 1119.7452 1132.4400 1138.2197 1141.8536 1144.5434 1158.9503 1172.4088 1188.5867 1197.1675 1198.0688 1206.2549 1211.7243 1223.3763 1230.0656 1247.5501 1249.1997 1262.6711 1265.4463 1272.1974 1289.2978 1296.4189 1299.1383 1311.0662 1316.3586 1327.2343 1331.6085 1337.4816 1343.2606 1344.4438 1352.7713 1355.5625 1365.7434 1370.6680 1391.3240 1394.2418 1440.8451 1444.5069 1445.4292 1453.1763 1461.7130 1464.2805 1469.9967 1474.8105 1480.4374 1484.0661 1491.4919 1497.6027 1499.3721 1618.1484 1657.9182 1667.6163 2899.3766 2911.3350 2919.9732 2934.1293 2955.5760 2976.5778 2979.9915 2981.9371 2990.6369 2992.6569 2994.4848 2997.5362 3005.5019 3007.3874 3008.4798 3043.1113 3045.5858 3052.5998 3055.3121 3064.3718 3070.9255 3080.8438 3085.0097 3086.8406 3099.7783 3103.9455 3119.5592 3131.5329 4.7061 5.1256 4.7226 4.3808 4.9359 4.0175 1.1357 1.8634 3.2232 4.4105 3.5369 2.6236 2.9480 1.9214 1.9946 2.3843 2.1046 2.3948 2.9764 2.8758 3.3934 2.3401 4.0875 3.7803 3.2383 3.1319 3.0403 3.1648 3.1089 3.8499 3.4232 5.3475 4.3433 3.6983 3.1904 3.1980 3.0069 3.2710 3.3230 4.1570 4.8225 2.6509 3.5905 2.9235 2.7642 3.3457 2.2990 2.8200 1.8640 1.8110 1.9855 2.2128 2.3891 2.9469 2.1162 1.9021 1.8863 2.4290 1.8594 2.8714 1.9058 2.0060 2.1992 1.9733 2.2064 2.1302 2.1537 1.9450 2.1710 2.2321 2.5943 2.3968 1.9600 2.0913 1.9456 2.2220 2.0424 1.7516 2.1825 2.1218 1.8660 2.1327 2.5004 1.8532 1.9044 1.3318 2.1829 1.8912 1.3126 1.3829 1.6412 1.5544 1.6338 1.4845 1.2884 1.4514 1.4932 1.4179 1.6393 1.4283 1.4483 1.5528 1.4180 1.3898 1.4749 1.2454 1.5251 1.2043 1.2014 1.0765 1.0916 1.0903 1.0541 1.0747 1.0758 1.0819 1.0799 1.0552 1.0893 1.0579 1.0623 1.0581 8.1758 9.4817 8.8334 1.0808 1.0799 1.0814 1.0671 1.0662 1.0818 1.0372 1.0625 1.0589 1.0447 1.0384 1.0549 1.0851 1.0613 1.0667 1.0951 1.1025 1.0988 1.0995 1.0961 1.1032 1.0967 1.0988 1.1007 1.0988 1.0974 1.1005 1.0903 0.0028 0.0058 0.0069 0.0113 0.0206 0.0207 0.0087 0.0177 0.0366 0.0687 0.0602 0.0586 0.0681 0.0496 0.0614 0.0820 0.0750 0.0938 0.1377 0.1373 0.1687 0.1251 0.2322 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