Gaussian 09 GINC-KIMIK2023 CBGUSER 000029249 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2557999999998 0 1 AuxInfo=1/0/N:22,15,18,10,14,13,11,9,8,7,6,16,17,19,20,5,12,21,2,3,4,1/E:(12,13)(14,15)(20,21)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,20.1,21.1/rA:52SOO1O1CCCCCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5;s9;s5;s11;s13;s10;s12;s12;s14;s16;s17;s1s19s20;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31164.inp" -scrdir="/scratch/" chk=000029249.chk nprocshared=4 mem=7GB #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 000029249 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 32 16 16 16 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 31.9720718 15.9949146 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 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 1 1 1 1 2 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 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 22 2 3 4 21 52 6 10 12 23 7 24 25 8 26 27 9 28 29 11 30 31 15 32 33 13 34 35 16 17 14 36 37 18 38 39 40 41 42 19 43 20 44 22 45 46 21 47 21 48 49 50 51 1.635 1.4558 1.4547 1.7457 0.9859 1.5484 1.5462 1.5208 1.099 1.5349 1.0971 1.0977 1.5329 1.0959 1.0969 1.5306 1.0969 1.0971 1.5323 1.0968 1.0968 1.5244 1.0967 1.0974 1.5325 1.0972 1.0974 1.3949 1.3949 1.5315 1.0973 1.0975 1.5289 1.097 1.0971 1.0946 1.0948 1.094 1.3947 1.0867 1.3948 1.0863 1.521 1.096 1.0962 1.3949 1.0864 1.3949 1.0863 1.0948 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 10 10 12 5 5 5 7 7 24 6 6 6 8 8 26 7 7 7 9 9 28 8 8 8 11 11 30 5 5 5 15 15 32 9 9 9 13 13 34 5 5 16 11 11 11 14 14 36 13 13 13 18 18 38 10 10 10 40 40 41 12 12 19 12 12 20 14 14 14 22 22 45 16 16 21 17 17 21 1 1 19 18 18 18 49 49 50 1 1 1 1 1 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 4 21 4 21 21 52 10 12 23 12 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 30 31 30 31 31 15 32 33 32 33 33 13 34 35 34 35 35 16 17 17 14 36 37 36 37 37 18 38 39 38 39 39 40 41 42 41 42 42 19 43 43 20 44 44 22 45 46 45 46 46 21 47 47 21 48 48 19 20 20 49 50 51 50 51 51 106.9451 108.0717 105.2324 120.6448 108.0027 106.9611 115.2367 109.3233 112.3237 107.1166 112.0299 107.1644 108.6293 113.0601 110.5621 108.9818 109.2283 108.3837 106.3829 113.2437 109.9971 109.2457 108.1332 109.1333 106.8854 113.3906 109.117 109.0432 109.2248 109.0691 106.7845 113.2165 109.3067 109.2255 109.068 109.0172 106.8058 113.294 111.0098 108.9196 108.9617 107.9876 106.3939 115.6476 108.8835 108.5651 108.5577 108.4473 106.349 119.99 120.0166 119.9934 115.7496 108.6638 108.2989 108.8878 108.5187 106.3202 113.4065 108.6983 109.1049 109.5365 109.1515 106.7258 110.9855 109.9488 111.7657 107.9537 108.5062 107.5413 120.0061 120.8406 119.1532 120.0044 121.2098 118.7857 111.3595 109.8055 109.7793 109.4572 109.0875 107.258 120.0005 118.7206 121.2774 119.9969 118.6797 121.3216 119.9842 120.0171 119.9987 111.0275 110.9879 110.2391 108.3209 108.0607 108.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 21 2 2 3 3 4 4 10 10 10 12 12 12 23 23 23 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 5 5 17 17 5 5 16 16 11 11 11 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 12 12 43 43 12 12 44 44 14 14 14 45 45 45 46 46 46 16 16 47 47 17 17 48 48 1 1 1 1 1 1 1 1 1 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 52 52 52 19 20 19 20 19 20 7 24 25 7 24 25 7 24 25 15 32 33 15 32 33 15 32 33 16 17 16 17 16 17 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 30 31 11 30 31 11 30 31 13 34 35 13 34 35 13 34 35 40 41 42 40 41 42 40 41 42 14 36 37 14 36 37 14 36 37 19 43 19 43 20 44 20 44 18 38 39 18 38 39 18 38 39 22 45 46 22 45 46 22 45 46 21 47 21 47 21 48 21 48 49 50 51 49 50 51 49 50 51 1 20 1 20 1 19 1 19 65.0835 -66.2101 179.7804 -89.9982 89.9464 23.9623 -156.0931 155.2195 -24.8359 174.4925 -62.6888 53.9011 -60.5011 62.3176 178.9075 58.6938 -178.4875 -61.8976 -174.8255 62.1962 -54.6275 59.9976 -62.9807 -179.8043 -59.0574 177.9644 61.1407 118.2974 -61.7536 -118.1963 61.7527 -0.0083 179.9407 -179.8368 59.0486 -57.9806 56.6066 -64.5081 178.4628 -58.9055 179.9798 62.9507 -178.5898 59.4302 -56.863 -56.4296 -178.4096 65.2973 59.491 -62.489 -178.7821 179.5392 -58.6627 57.8647 -58.5408 63.2573 179.7846 57.8268 179.6249 -63.8478 -179.1369 58.3589 -57.0269 58.9314 -63.5728 -178.9587 -57.3456 -179.8497 64.7644 55.3 174.6696 -65.9789 179.402 -61.2284 58.1231 -65.4269 53.9427 173.2942 177.1114 -60.05 55.0439 -60.2118 62.6269 177.7208 54.9386 177.7773 -67.1288 179.9467 -0.1436 -0.0023 179.9074 -179.9488 0.1536 0.0002 -179.8975 -176.7199 61.1933 -54.832 60.5597 -61.5271 -177.5524 -54.7694 -176.8562 67.1185 -176.2635 62.3374 -55.3473 -54.6443 -176.0435 66.2718 61.8747 -59.5245 -177.2092 0.0023 179.5702 -179.9089 -0.341 0.0019 -179.5143 179.902 0.3858 60.4331 -60.1086 -179.8486 -177.965 61.4933 -58.2467 -60.8873 178.571 58.8309 179.9444 -0.0002 0.3878 -179.5568 -179.9465 -0.0019 -0.4433 179.5013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 312 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= 19306 NPrTT= 94946 LenC2= 14608 LenP2D= 43737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.14D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00224 0.00284 0.00305 0.00316 0.00337 0.00344 0.00353 0.00376 0.00407 0.00440 0.00488 0.00838 0.01626 0.01760 0.02047 0.02138 0.02155 0.02157 0.02158 0.02161 0.02191 0.02645 0.03365 0.03380 0.03432 0.03447 0.03449 0.03456 0.03480 0.03512 0.03559 0.03899 0.04728 0.04782 0.04784 0.04793 0.04794 0.04804 0.04808 0.04815 0.04859 0.04990 0.05493 0.05536 0.05579 0.05608 0.05626 0.08333 0.08432 0.08442 0.08452 0.08461 0.08465 0.08469 0.08578 0.08658 0.09795 0.11108 0.12214 0.12273 0.12279 0.12293 0.12293 0.12305 0.12334 0.12372 0.12522 0.13046 0.15630 0.15792 0.15955 0.15999 0.16000 0.16001 0.16003 0.16014 0.16053 0.16080 0.16281 0.16374 0.16654 0.18413 0.19676 0.20108 0.21558 0.21666 0.21907 0.21913 0.21927 0.21948 0.21985 0.22026 0.22263 0.22572 0.23231 0.23552 0.24988 0.25208 0.27320 0.28079 0.28151 0.29176 0.29192 0.29236 0.29256 0.29332 0.29474 0.29635 0.30208 0.30516 0.31980 0.33819 0.33947 0.33969 0.33971 0.33985 0.33989 0.33997 0.34007 0.34016 0.34019 0.34021 0.34031 0.34037 0.34039 0.34084 0.34111 0.34148 0.34193 0.34222 0.34273 0.34280 0.34292 0.34360 0.34483 0.35154 0.35191 0.35235 0.35239 0.35950 0.42323 0.42361 0.46090 0.46433 0.46487 0.47910 0.49297 0.51563 0.93603 RFO step: Lambda=-2.67392776D-08. 1 2 3 0.00162489 0.00000185 0.00000000 0.00000134 0.00000010 0.00000010 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 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 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2.91796 2.09629 2.09632 2.65038 2.06810 2.65411 2.06828 2.09114 2.09105 2.08936 1.89016 1.88977 1.67646 2.10172 1.92929 1.92734 1.87294 1.93163 1.95372 1.87670 1.94472 1.87292 1.88023 1.99685 1.91036 1.88551 1.90847 1.90496 1.85206 1.96760 1.91564 1.90762 1.90624 1.90735 1.85604 1.97810 1.90930 1.90557 1.90756 1.90520 1.85400 1.97603 1.90857 1.90666 1.90755 1.90701 1.85405 1.99125 1.90557 1.88299 1.91395 1.91040 1.85454 1.97912 1.90758 1.90620 1.90706 1.90605 1.85364 2.10921 2.10514 2.06875 1.97802 1.90798 1.90664 1.90693 1.90648 1.85367 1.97834 1.90847 1.90784 1.90592 1.90557 1.85354 1.93825 1.93572 1.94767 1.87900 1.88024 1.88012 2.12027 2.08392 2.07899 2.11782 2.09203 2.07333 1.97219 1.90452 1.90518 1.91185 1.91227 1.85407 2.04845 2.12669 2.10794 2.05117 2.12670 2.10520 2.06272 2.06050 2.15987 1.93702 1.93652 1.94724 1.87760 1.88129 1.88138 1.15378 -1.15236 -3.13977 -1.57370 1.58275 0.38354 -2.74319 2.75319 -0.37355 3.01987 -1.11473 0.89456 -1.08248 1.06610 3.07539 0.97929 3.12787 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3.12474 -0.00110 -0.00097 -3.12681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.008418 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.146177e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 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 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 22 2 3 4 21 52 6 10 12 23 7 24 25 8 26 27 9 28 29 11 30 31 15 32 33 13 34 35 16 17 14 36 37 18 38 39 40 41 42 19 43 20 44 22 45 46 21 47 21 48 49 50 51 1.8616 1.6185 1.6186 1.8675 1.0016 1.5572 1.5596 1.5288 1.1105 1.5447 1.1098 1.1093 1.5453 1.1086 1.1105 1.5451 1.1105 1.1104 1.5453 1.1102 1.11 1.5431 1.109 1.1083 1.5453 1.1104 1.1103 1.419 1.4222 1.5454 1.1103 1.1103 1.5458 1.1104 1.1104 1.1066 1.1051 1.105 1.4124 1.0957 1.4095 1.0955 1.5441 1.1093 1.1093 1.4025 1.0944 1.4045 1.0945 1.1066 1.1065 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 10 10 12 5 5 5 7 7 24 6 6 6 8 8 26 7 7 7 9 9 28 8 8 8 11 11 30 5 5 5 15 15 32 9 9 9 13 13 34 5 5 16 11 11 11 14 14 36 13 13 13 18 18 38 10 10 10 40 40 41 12 12 19 12 12 20 14 14 14 22 22 45 16 16 21 17 17 21 1 1 19 18 18 18 49 49 50 1 1 1 1 1 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 4 21 4 21 21 52 10 12 23 12 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 30 31 30 31 31 15 32 33 32 33 33 13 34 35 34 35 35 16 17 17 14 36 37 36 37 37 18 38 39 38 39 39 40 41 42 41 42 42 19 43 43 20 44 44 22 45 46 45 46 46 21 47 47 21 48 48 19 20 20 49 50 51 50 51 51 108.3063 108.2761 96.0456 120.4143 110.5404 110.4341 107.3144 110.6737 111.9303 107.526 111.4356 107.3097 107.7298 114.4101 109.4528 108.0332 109.3481 109.1458 106.1177 112.7369 109.759 109.2983 109.2194 109.281 106.3428 113.335 109.3939 109.1825 109.2946 109.1615 106.2269 113.2203 109.3515 109.2437 109.2931 109.2636 106.2297 114.0887 109.1854 107.8863 109.6621 109.4578 106.2549 113.3948 109.2958 109.2182 109.2655 109.2084 106.2068 120.8489 120.6154 118.5313 113.3343 109.3173 109.242 109.2581 109.2338 106.2079 113.3499 109.3473 109.3108 109.2011 109.1818 106.201 111.0531 110.9094 111.5931 107.659 107.7295 107.7229 121.4823 119.3988 119.1187 121.3414 119.864 118.7941 112.9986 109.1209 109.1577 109.541 109.5654 106.2308 117.3672 121.8524 120.7744 117.5235 121.8509 120.6192 118.1836 118.0585 123.752 110.983 110.9552 111.5674 107.5784 107.79 107.7951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3 4 21 2 2 3 3 4 4 10 10 10 12 12 12 23 23 23 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 5 5 17 17 5 5 16 16 11 11 11 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 12 12 43 43 12 12 44 44 14 14 14 45 45 45 46 46 46 16 16 47 47 17 17 48 1 1 1 1 1 1 1 1 1 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 2 2 2 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 52 52 52 19 20 19 20 19 20 7 24 25 7 24 25 7 24 25 15 32 33 15 32 33 15 32 33 16 17 16 17 16 17 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 30 31 11 30 31 11 30 31 13 34 35 13 34 35 13 34 35 40 41 42 40 41 42 40 41 42 14 36 37 14 36 37 14 36 37 19 43 19 43 20 44 20 44 18 38 39 18 38 39 18 38 39 22 45 46 22 45 46 22 45 46 21 47 21 47 21 48 21 48 49 50 51 49 50 51 49 50 51 1 20 1 20 1 19 1 66.1002 -66.0306 -179.9035 -90.2187 90.6307 21.9281 -157.2225 157.696 -21.4546 173.0015 -63.8956 51.2306 -62.0387 61.0642 176.1904 56.087 179.1899 -65.6839 -172.4202 64.4999 -50.5696 62.3402 -60.7397 -175.8092 -55.3724 -178.4523 66.4782 121.1288 -59.6426 -114.3342 64.8944 3.1246 -177.6468 -178.6267 59.3823 -56.8857 58.2139 -63.7771 179.9549 -57.4673 -179.4583 64.2737 -179.8922 57.8742 -57.9836 -57.5972 -179.8308 64.3114 58.3571 -63.8766 -179.7344 179.6279 -58.2499 57.6219 -58.0832 64.039 179.9108 57.7077 179.8298 -64.2984 -179.5197 58.3147 -57.4843 58.3255 -63.84 -179.6391 -57.5248 -179.6904 64.5106 58.5322 178.2035 -61.6853 -178.6472 -58.9759 61.1353 -62.4489 57.2225 177.3337 179.8516 -58.0182 57.8075 -57.966 64.1642 179.9899 57.8107 179.941 -64.2334 179.7511 -0.4266 0.5067 -179.671 -179.8106 0.4467 -0.5644 179.6929 -179.6454 58.2651 -57.6074 58.1914 -63.8981 -179.7706 -57.5967 -179.6862 64.4413 179.9684 57.8458 -57.8513 -57.8607 180.0167 64.3196 57.8586 -64.264 -179.9612 -0.2326 -179.3445 179.9445 0.8327 0.3446 179.4246 -179.91 -0.83 59.9062 -59.6479 -179.8646 -178.207 62.2389 -57.9778 -62.0453 178.4006 58.1839 -179.0947 0.0038 0.0273 179.1258 179.0402 -0.0593 -0.0517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2557999999998 AuxInfo=1/0/N:22,15,18,10,14,13,11,9,8,7,6,16,17,19,20,5,12,21,2,3,4,1/E:(12,13)(14,15)(20,21)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,20.1,21.1/rA:52SOO1O1CCCCCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5;s9;s5;s11;s13;s10;s12;s12;s14;s16;s17;s1s19s20;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2828765 0.0784220 0.0642037 -9.93441 -9.93423 -9.93250 -9.92303 -9.92291 -9.91298 -9.89799 -9.89585 -9.88669 -9.88478 -9.88229 -9.88138 -9.88106 -9.88025 -9.87898 -9.87863 -9.87258 -7.94779 -5.96685 -5.96600 -5.96298 -1.11323 -0.97532 -0.97193 -0.82337 -0.76760 -0.73628 -0.72562 -0.71426 -0.70847 -0.69025 -0.66546 -0.65066 -0.62277 -0.59213 -0.58236 -0.57621 -0.54882 -0.53323 -0.52447 -0.52117 -0.51214 -0.50976 -0.47522 -0.45992 -0.44018 -0.43192 -0.42121 -0.41738 -0.41083 -0.40621 -0.40333 -0.39650 -0.39333 -0.38467 -0.37620 -0.36900 -0.36649 -0.36497 -0.35564 -0.34652 -0.33997 -0.33252 -0.32803 -0.32197 -0.31971 -0.31772 -0.30348 -0.29850 -0.29474 -0.29303 -0.29147 -0.28758 -0.28475 -0.28264 -0.27540 -0.27331 -0.27270 -0.26962 -0.26727 -0.25809 -0.25404 -0.24961 -0.24387 -0.08018 -0.06016 -0.02262 0.04200 0.04882 0.05619 0.07821 0.08332 0.08616 0.08908 0.08910 0.09171 0.09505 0.09757 0.10140 0.11102 0.11783 0.12768 0.13511 0.13699 0.14419 0.14497 0.14744 0.15105 0.15280 0.15989 0.16446 0.16757 0.17232 0.17342 0.17534 0.18272 0.18328 0.18461 0.19012 0.19183 0.19752 0.19946 0.20287 0.20671 0.20748 0.21142 0.21851 0.21978 0.22565 0.23512 0.23704 0.24166 0.24885 0.25133 0.25503 0.26015 0.26939 0.27581 0.28099 0.28568 0.29278 0.29885 0.30553 0.30670 0.30869 0.31037 0.31466 0.32314 0.32687 0.33287 0.33673 0.33795 0.34323 0.34927 0.36725 0.37181 0.37428 0.38356 0.38849 0.39090 0.39605 0.40079 0.41002 0.41811 0.42472 0.43284 0.43836 0.44839 0.45278 0.45547 0.45901 0.47441 0.48093 0.49186 0.49733 0.49882 0.51126 0.51691 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-0.03683 -0.04332 0.08393 0.01934 -0.03283 -0.06874 0.08167 0.04677 0.10014 -0.11694 -0.09063 0.00191 -0.08678 -0.04333 -0.02816 -0.06480 0.04421 -0.00475 0.05343 0.09878 -0.01707 0.04856 -0.18257 0.12079 -0.84451 1.34756 -0.75709 0.70551 0.11958 0.05401 -0.20555 0.02305 0.07998 -0.69122 -0.27151 0.02819 -0.07271 0.14395 -0.06161 -0.08222 -0.15214 0.06730 0.12432 -0.04473 -0.00177 -0.00446 0.21742 0.04077 0.11848 -0.11062 0.01357 0.00986 0.00286 -0.03469 0.00207 -0.01137 0.01244 -0.02147 -0.00237 -0.01523 0.00386 0.00322 -0.00275 0.00003 -0.00507 0.00587 -0.01676 -0.00402 -0.01977 -0.02059 -0.09205 -0.01517 -0.11626 -0.23940 -0.02358 -0.01979 -0.00106 0.02225 0.01180 0.01105 -0.15537 -0.14190 -0.04104 -0.00336 -0.09868 -0.02099 0.00432 0.00704 0.00546 -0.00218 -0.00500 -0.00065 -0.00525 -0.01299 0.00666 0.00177 0.00099 0.00009 -0.00064 0.00041 0.00054 -0.00130 0.00952 -0.05237 -0.00024 0.01071 -0.02053 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 -3.9133 -2.9418 0.2112 4.9003 -177.5153 -133.8461 -142.7975 -12.7083 -0.0981 -1.1291 -26.1290 17.5402 8.5888 -12.7083 -0.0981 -1.1291 -195.0934 21.3489 7.6278 6.0389 -101.7436 13.3500 -12.8290 -33.5724 -1.6117 4.0142 -18685.2956 -3724.7391 -610.5524 -588.1266 -96.6008 117.2026 -25.8275 18.0483 0.3143 -3674.7402 -3073.7717 -890.2280 -4.6560 -25.5571 -126.7846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2557999999998 AuxInfo=1/0/N:22,15,18,10,14,13,11,9,8,7,6,16,17,19,20,5,12,21,2,3,4,1/E:(12,13)(14,15)(20,21)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,20.1,21.1/rA:52SOO1O1CCCCCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5;s9;s5;s11;s13;s10;s12;s12;s14;s16;s17;s1s19s20;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2788798 0.0744771 0.0615899 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= 267 267 267 267 267 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 19306 NPrTT= 94946 LenC2= 14436 LenP2D= 43083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.09D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 265 265 266 266 266 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1325.23641404071 -1325.32203798243 -0.085623941713 -1325.85990651354 -0.537868531112 -1324.38015762710 1.479748886444 -1325.94705901409 -1.566901386998 -1326.09591196596 -0.148852951870 -1326.09913258606 -0.003220620092 -1326.09937566950 -0.000243083446 -1326.09956522631 -0.000189556806 -1326.09957320560 -0.000007979297 -1326.09971702151 -0.000143815902 -1326.09971619634 0.000000825169 -1326.09971747346 -0.000001277123 -1326.09971747706 -0.000000003600 -1326.09971750153 -0.000000024467 -1326.09971750673 -0.000000005202 -1326.09971750686 -0.000000000132 -1326.09971750683 0.000000000034 -1326.09971750684 -0.000000000011 -1326.09971751 19 1.322525772803e+03 -6.902554973540e+03 2.355523045320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53959702e+00 -1.15740613e+00 8.30912251e-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 16 8 8 8 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 -0.063772588 -0.049888527 0.006541135 -0.074735682 0.046200350 -0.000053470 0.090851139 0.024484230 0.142488473 0.079259583 0.012154475 -0.152823711 -0.003562142 -0.004621187 -0.008649830 -0.002274778 0.006092710 0.006167061 -0.002453019 0.000179852 -0.003780761 0.000957391 -0.000280530 0.001672151 -0.003374213 0.001338351 0.000637190 0.002348507 -0.000089590 0.004013971 -0.004008776 -0.001720124 -0.004046134 -0.013462100 -0.025138261 0.003529552 0.005484241 0.002753134 0.003552955 0.007090748 -0.002776851 0.001281764 0.003737227 -0.001888759 -0.001852699 0.003884135 0.003724528 0.004496497 0.004133463 0.005267734 -0.007038107 0.001162974 -0.004140488 -0.001519485 0.001051438 0.006669093 0.014169163 -0.001370004 0.003359256 -0.015027359 -0.030359643 -0.030978167 0.004299329 -0.004543487 0.004114490 0.001029174 0.000094282 -0.000652087 0.006964697 0.001942606 0.001673686 -0.007464753 -0.001066092 -0.007407150 0.000002227 0.004398595 0.006911812 0.000696309 -0.000028502 -0.001302755 0.008360905 -0.003966341 -0.007780725 -0.000628260 0.000213898 0.001032270 -0.008302716 0.000134421 -0.000912028 0.008613329 0.003767623 0.007637859 0.000525550 -0.001413196 0.002974090 -0.007285455 -0.006273672 -0.004405055 -0.000136324 -0.003161413 -0.008351027 -0.000658257 0.000596042 0.000649188 -0.008798077 -0.001044437 -0.000634655 0.008609237 0.003537522 0.008162108 0.000890531 -0.005026673 -0.006983005 -0.000377456 0.000120922 0.000829558 -0.008408178 0.000588389 -0.000997110 0.007444774 0.004636674 -0.005472124 -0.001600081 0.004197493 0.005553503 0.000399565 -0.001536024 -0.003348543 0.004117816 -0.001895002 -0.003617397 -0.003929657 0.004436682 0.006817502 0.000263610 0.001042554 -0.000452609 0.008185004 0.003832294 0.005542656 0.003095944 0.003637361 0.005283758 -0.003688430 -0.003773356 -0.006143861 0.000235210 -0.000649236 0.000698216 -0.007355007 -0.006466354 0.004697222 0.001334844 0.003078523 0.005180986 -0.000193760 0.152823711 0.022495996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1326.17615773177 -1326.17616571807 -0.000007986303 -1326.17616328188 0.000002436192 -1326.17616586631 -0.000002584431 -1326.17616593441 -0.000000068096 -1326.17616593927 -0.000000004864 -1326.17616594431 -0.000000005035 -1326.17616594443 -0.000000000121 -1326.17616594434 0.000000000094 -1326.17616594 9 1.320246281879e+03 -6.802513895437e+03 2.307238831100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.319898 -18.801786 -18.784004 -18.783961 -9.971374 -9.944257 -9.944104 -9.941839 -9.933432 -9.933335 -9.920962 -9.906122 -9.902644 -9.893697 -9.890989 -9.889694 -9.887672 -9.886345 -9.886261 -9.884846 -9.884162 -9.878031 -7.910429 -5.930024 -5.929121 -5.927532 -1.002788 -0.917131 -0.899728 -0.818282 -0.761885 -0.730735 -0.717055 -0.709988 -0.707175 -0.685880 -0.660953 -0.645642 -0.619419 -0.587235 -0.584161 -0.560694 -0.549041 -0.524406 -0.520642 -0.511690 -0.507755 -0.496536 -0.475901 -0.456537 -0.437185 -0.429224 -0.423453 -0.412096 -0.410664 -0.407056 -0.403758 -0.393863 -0.389378 -0.382386 -0.369690 -0.367036 -0.364743 -0.362278 -0.353749 -0.346639 -0.341115 -0.334196 -0.329191 -0.322944 -0.318100 -0.305034 -0.299597 -0.295472 -0.292766 -0.291298 -0.285699 -0.284732 -0.283028 -0.276736 -0.275541 -0.274766 -0.270820 -0.265244 -0.259675 -0.257643 -0.255411 -0.246124 -0.245884 -0.120328 -0.085730 -0.067969 -0.036987 -0.001849 0.012609 0.049486 0.068485 0.072926 0.079530 0.082788 0.084693 0.086514 0.090391 0.093576 0.103670 0.112673 0.119679 0.127610 0.129084 0.136566 0.139291 0.139873 0.143702 0.146895 0.152595 0.155691 0.160445 0.165311 0.167672 0.168917 0.175235 0.177737 0.179542 0.181900 0.185151 0.185480 0.190857 0.194067 0.198273 0.200814 0.201661 0.207719 0.213660 0.220973 0.228826 0.231758 0.235576 0.241679 0.247576 0.249883 0.253326 0.265228 0.272272 0.279281 0.280497 0.289137 0.291218 0.293847 0.296990 0.303646 0.307996 0.311457 0.315903 0.317616 0.326789 0.327656 0.333344 0.341798 0.344365 0.360426 0.362316 0.364991 0.370792 0.382257 0.385785 0.387513 0.392561 0.396331 0.411343 0.413957 0.417802 0.432191 0.437636 0.445816 0.447778 0.455573 0.464145 0.470891 0.483829 0.490630 0.497007 0.499897 0.503524 0.512669 0.516466 0.523574 0.534606 0.546637 0.549942 0.561949 0.569596 0.580533 0.591594 0.596207 0.600084 0.606369 0.616392 0.624365 0.630012 0.685518 0.695193 0.705226 0.721877 0.728741 0.746143 0.777589 0.789813 0.797163 0.813911 0.825703 0.840757 0.854704 0.865150 0.873203 0.879660 0.897618 0.925018 0.939473 0.948986 0.957717 0.966316 0.969441 0.980862 0.985697 0.999677 1.004412 1.011709 1.015839 1.024315 1.032787 1.037330 1.046950 1.067424 1.082231 1.086390 1.093917 1.104676 1.120076 1.125888 1.139228 1.145449 1.150790 1.172727 1.175908 1.183793 1.186140 1.190906 1.199976 1.211969 1.218347 1.268551 1.296497 1.309276 1.312110 1.342318 1.370427 1.385898 1.414740 1.464900 1.497157 1.572277 1.590925 5.009484 5.050084 5.080355 7.309178 22.301655 22.481020 22.513185 22.544004 22.551978 22.568100 22.589454 22.611747 22.621755 22.643267 22.649050 22.662756 22.677723 22.688459 22.691124 22.695609 22.700135 22.759921 41.354021 41.408699 41.449302 191.541510 121.098361 29.119395 29.118423 29.118425 15.952898 15.954285 15.954367 15.955282 15.953961 15.954709 15.957613 15.958187 15.957452 15.957746 15.958015 15.957321 15.958080 15.958929 15.958126 15.958192 15.958227 15.957728 18.407927 17.470607 17.476555 17.477050 2.582286 2.776012 2.869201 1.525455 1.470867 1.363308 1.559664 1.614878 1.517447 1.356900 1.651425 1.975029 1.611283 1.531322 1.441815 1.675925 1.448859 1.270430 1.275687 1.222997 1.228896 1.626236 2.209142 1.425482 1.482509 0.979105 1.139731 0.912157 2.251317 1.379553 1.020898 1.305689 0.930254 1.106100 1.596240 1.305208 1.209651 1.346655 1.100672 1.147664 1.206279 1.253327 1.298260 1.152034 1.123393 1.210379 1.111952 1.180541 1.355306 1.266626 2.174558 1.210661 1.072811 1.172142 2.113702 1.174113 1.009928 2.016704 1.795524 1.614208 1.710500 1.472481 2.475902 3.299252 2.231110 1.405324 2.586264 2.824060 3.017936 1.485793 1.749315 1.172921 1.003131 1.031092 1.089938 1.040752 0.994964 1.008390 1.061563 1.062123 1.157124 1.113812 1.276893 1.238272 1.158414 1.149120 1.201609 1.089357 1.268812 1.161028 1.110067 1.142310 1.128211 1.072314 1.243890 1.274441 0.910196 1.138595 1.173540 1.169963 1.057867 1.102787 1.130043 1.264818 1.266103 1.301941 1.228954 1.347957 1.374776 1.339819 1.421944 1.604697 1.275750 1.477775 1.375520 1.333304 1.336492 1.559423 1.297075 1.552725 1.550135 1.386813 1.597704 1.415567 1.046660 1.195988 1.514524 1.639000 1.835789 1.444282 1.374299 1.497399 1.783267 1.932441 1.855285 1.860577 2.077700 1.752089 2.125920 1.918288 1.836335 1.895192 2.153875 2.346416 1.812341 2.502298 2.058391 1.881174 2.188492 1.617719 2.168695 2.024280 2.369226 1.843877 2.155745 2.330683 2.670683 1.899363 2.587238 2.343490 2.138409 1.653256 2.025165 1.607756 1.804279 2.707020 2.697657 2.461667 2.681279 2.407879 2.232649 2.021105 2.077323 2.360623 2.080918 2.586362 2.532493 2.343212 2.421895 2.419681 2.616334 2.634030 2.826993 2.604747 3.029948 2.368818 2.680515 2.939330 2.857962 2.962328 3.075688 2.899941 3.084795 3.224592 3.167793 2.622605 3.087187 2.767379 3.114100 3.030711 2.939680 2.887002 3.022211 3.015756 2.881592 2.842788 2.647563 2.658694 2.611785 2.582600 2.814760 2.696684 2.604019 2.618136 2.620225 2.655775 2.555676 2.565945 2.583872 2.595795 2.615207 2.651362 2.639223 2.771586 2.652922 4.594980 2.783073 2.910011 2.816254 3.490162 4.040012 2.882846 2.951214 2.893591 2.936461 4.736396 13.805461 13.879199 13.877851 29.712634 57.405937 57.416735 57.414291 57.412389 57.409810 57.413748 57.414356 57.405242 57.402869 57.400053 57.387077 57.389414 57.382561 57.382641 57.370141 57.374804 57.392780 57.385120 105.861237 105.855808 105.852967 495.324105 1.320246281879D+03 PT6905.300S Wed May 3 09:14:56 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74093 1.22755 0.97490 1.00626 1.17787 0.31561 1.79837 1.79917 1.80108 0.20843 0.20849 0.20681 0.72876 0.74033 0.76787 0.43197 0.49925 0.22964 1.13232 0.85946 0.93763 0.93965 1.13496 0.99425 1.34100 0.45960 0.26486 0.54530 1.13255 0.85904 0.95991 1.01104 1.15368 1.22980 1.02073 0.39690 0.46018 0.31635 1.13255 0.85904 0.95977 1.01148 1.17077 1.23461 0.99982 0.41015 0.46183 0.29855 1.17429 0.81398 0.72135 0.62084 0.86810 0.85783 0.91361 0.03271 0.02328 0.17822 1.17428 0.81413 0.72352 0.64017 0.86036 0.90742 0.89949 0.07459 0.18160 0.17391 1.17425 0.81416 0.72327 0.61472 0.87292 0.90604 0.89737 0.06210 0.16838 0.16066 1.17426 0.81418 0.72457 0.60668 0.87209 0.90101 0.90054 0.06439 0.15853 0.17251 1.17426 0.81419 0.72497 0.60490 0.87286 0.90029 0.90098 0.07010 0.16188 0.17316 1.17427 0.81419 0.72473 0.62054 0.87800 0.88966 0.90213 0.07670 0.16717 0.16636 1.17427 0.81419 0.72489 0.60339 0.87126 0.90065 0.90069 0.06793 0.15973 0.17194 1.17441 0.81386 0.76220 0.39659 0.77109 0.88606 0.93026 0.13277 -0.07818 -0.35788 1.17427 0.81419 0.72506 0.60307 0.87455 0.89928 0.89915 0.06703 0.15528 0.17118 1.17427 0.81421 0.72655 0.59613 0.87508 0.89667 0.90024 0.06903 0.14058 0.16598 1.17420 0.81431 0.72480 0.68065 0.88474 0.92900 0.91316 0.15141 0.23055 0.20432 1.17434 0.81398 0.75325 0.54216 0.80087 0.89239 0.94544 0.20823 0.13211 0.18245 1.17431 0.81397 0.75035 0.54227 0.80340 0.89493 0.94676 0.20165 0.10328 0.15983 1.17426 0.81426 0.72643 0.58830 0.87081 0.89838 0.90580 0.05902 0.16172 0.16981 1.17436 0.81397 0.75499 0.53811 0.78039 0.90051 0.94455 0.15299 0.05968 0.09409 1.17436 0.81396 0.75344 0.55331 0.77857 0.89679 0.95119 0.14272 0.04526 0.12535 1.17421 0.81390 0.74598 0.57080 0.87832 0.83929 0.96151 0.19836 -0.04306 0.03744 1.17422 0.81433 0.72683 0.66905 0.88490 0.92298 0.91442 0.15197 0.23053 0.21197 0.52136 0.26680 0.51951 0.27482 0.51826 0.27474 0.51913 0.26176 0.51914 0.28429 0.51943 0.28230 0.51914 0.28228 0.51927 0.28236 0.51888 0.28023 0.51977 0.27372 0.51874 0.27046 0.51938 0.28526 0.51911 0.28805 0.51926 0.28598 0.51894 0.29062 0.51886 0.29072 0.51885 0.28878 0.51538 0.27431 0.51532 0.26393 0.51493 0.25202 0.51870 0.22504 0.51893 0.22792 0.51938 0.27837 0.51939 0.28046 0.51294 0.20860 0.51299 0.20988 0.51557 0.27238 0.51567 0.27229 0.51618 0.26598 0.46450 0.11960 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 S O O O 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 1.136713 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74108 1.22732 0.97822 1.00468 1.16406 0.54102 1.79567 1.79759 1.79656 0.20942 0.20981 0.20766 0.67825 0.69744 0.70994 0.44320 0.54592 0.25878 1.13266 0.85919 0.96508 0.95980 1.01347 0.99017 1.33235 0.44173 0.29625 0.57903 1.13288 0.85886 0.98412 1.01227 1.10101 1.21265 0.94234 0.42008 0.49293 0.34832 1.13288 0.85886 0.98403 1.01229 1.15973 1.21635 0.88018 0.45125 0.49478 0.31550 1.17432 0.81400 0.72022 0.63324 0.86290 0.84993 0.91017 0.03261 0.02720 0.18318 1.17432 0.81414 0.72230 0.65253 0.85465 0.90275 0.89229 0.07440 0.17793 0.16732 1.17429 0.81419 0.72207 0.62780 0.86673 0.89892 0.89084 0.06400 0.16457 0.15846 1.17431 0.81420 0.72313 0.62174 0.86402 0.89506 0.89272 0.06401 0.15884 0.17021 1.17431 0.81421 0.72327 0.62093 0.86635 0.89367 0.89204 0.07144 0.16326 0.17011 1.17432 0.81421 0.72368 0.63557 0.87356 0.87991 0.89396 0.08415 0.14958 0.16082 1.17431 0.81421 0.72355 0.61882 0.86507 0.89356 0.89241 0.07054 0.16032 0.16962 1.17446 0.81390 0.76066 0.42017 0.77368 0.87379 0.91290 0.12477 -0.06537 -0.33034 1.17431 0.81422 0.72379 0.61833 0.86636 0.89284 0.89210 0.06586 0.15925 0.16655 1.17432 0.81423 0.72487 0.61185 0.86503 0.89224 0.89182 0.06471 0.15037 0.16378 1.17424 0.81434 0.72332 0.69289 0.87864 0.92243 0.90438 0.15745 0.23013 0.20305 1.17440 0.81401 0.75383 0.55880 0.79800 0.87524 0.93786 0.20439 0.13428 0.17761 1.17437 0.81400 0.75119 0.55717 0.80125 0.87783 0.93793 0.20110 0.11320 0.15284 1.17431 0.81428 0.72446 0.60718 0.86027 0.89408 0.89436 0.05892 0.16426 0.16458 1.17439 0.81403 0.75508 0.55092 0.79444 0.88428 0.93414 0.16612 0.07239 0.08566 1.17438 0.81401 0.75360 0.56421 0.78936 0.88274 0.94268 0.14795 0.06448 0.12057 1.17443 0.81389 0.74981 0.60326 0.83981 0.78494 0.95580 0.18124 0.00173 -0.03290 1.17427 0.81436 0.72497 0.68419 0.87668 0.91586 0.90595 0.15671 0.23071 0.21274 0.51617 0.27967 0.51451 0.28833 0.51348 0.28569 0.51352 0.27083 0.51335 0.29664 0.51383 0.29355 0.51375 0.29198 0.51391 0.29235 0.51358 0.28829 0.51463 0.28507 0.51396 0.28088 0.51382 0.29438 0.51377 0.29364 0.51368 0.29659 0.51355 0.29547 0.51356 0.29909 0.51354 0.29861 0.51047 0.28156 0.51067 0.26895 0.51044 0.25911 0.51433 0.23557 0.51468 0.23844 0.51413 0.29044 0.51418 0.29109 0.50715 0.21128 0.50721 0.21271 0.51095 0.27968 0.51094 0.27927 0.51140 0.27310 0.47433 0.14417 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 S O O O 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 0.993384 -0.569738 -0.505458 -0.505857 -0.207786 -0.432625 -0.381862 -0.378237 -0.389581 -0.389760 -0.382394 0.541383 -0.373591 -0.353220 -0.700872 -0.428423 -0.380877 -0.356704 -0.231457 -0.253993 -0.072006 -0.696438 0.204167 0.197163 0.200830 0.215649 0.190011 0.192618 0.194279 0.193741 0.198138 0.200296 0.205156 0.191799 0.192586 0.189734 0.190978 0.187358 0.187851 0.207965 0.220386 0.230448 0.250102 0.246880 0.195431 0.194725 0.281575 0.280086 0.209370 0.209790 0.215506 0.381495 0.00000 -1.54079100e+00 -1.54310627e+00 1.36707024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9163 -3.9222 0.3475 5.5535 -178.6361 -139.2171 -143.1473 -16.2972 1.1516 -0.4847 -24.9693 14.4497 10.5196 -16.2972 1.1516 -0.4847 -233.8328 -7.9462 13.0501 -21.4764 -123.8108 17.5313 -19.4077 -35.3650 2.9207 6.2447 -19719.8772 -3895.4714 -651.8915 -811.8456 -46.1750 -75.0468 9.8801 37.1698 25.0519 -3933.8991 -3235.3865 -912.2305 16.6953 -5.1216 -161.4448 0 -1326.1761659 5.382E-9 6.816E-6 -18.5640355,10.7429996,7.821036,-12.1165528,0.8562144,-0.3603831 C01 [X(C18H30O3S1)] -1.540791 -1.5431063 0.136707 @ -0.000046137 -0.000012309 0.000011880 0.000020489 -0.000014864 0.000009055 0.000013173 0.000000630 0.000013103 0.000007178 -0.000002045 -0.000007313 -0.000008063 0.000006072 -0.000002593 0.000001755 0.000000692 -0.000003807 -0.000001893 -0.000002263 -0.000004120 0.000002058 0.000001675 -0.000001551 -0.000000839 0.000000717 -0.000001609 0.000007469 -0.000005158 -0.000006065 0.000000911 0.000001076 -0.000002500 -0.000003665 -0.000009068 0.000001137 -0.000001050 0.000002219 0.000001049 0.000002220 0.000001739 -0.000000062 -0.000005742 -0.000000123 -0.000004458 0.000005711 0.000003587 0.000002243 0.000004657 0.000005632 -0.000001018 -0.000003146 0.000001311 -0.000000457 -0.000012588 -0.000010869 0.000006787 -0.000003080 -0.000016135 0.000001214 0.000020396 0.000034820 -0.000002094 0.000002837 0.000004433 0.000002617 -0.000000391 -0.000003711 -0.000002231 0.000000859 0.000001682 -0.000002793 -0.000002221 0.000000727 -0.000004728 0.000001994 -0.000001089 -0.000000460 -0.000001390 -0.000002086 0.000000703 -0.000000461 0.000000254 -0.000004577 0.000000023 0.000002376 -0.000001408 -0.000000556 -0.000001761 0.000000345 0.000000460 0.000000545 0.000000521 -0.000000208 0.000000767 -0.000003914 -0.000001904 -0.000001681 -0.000005129 -0.000000391 0.000001295 -0.000002941 -0.000000300 0.000003500 0.000000007 -0.000000296 -0.000001556 0.000001132 0.000000471 0.000000297 0.000001821 0.000000419 0.000001521 -0.000002391 0.000000877 0.000004285 -0.000000086 -0.000002756 -0.000004635 -0.000004981 -0.000001238 -0.000000798 -0.000007125 0.000000094 -0.000000646 -0.000002693 -0.000001890 -0.000006303 0.000000109 -0.000002794 0.000003447 -0.000001348 0.000001144 0.000002908 0.000002810 0.000000670 0.000000293 0.000001943 0.000002093 -0.000005868 0.000003709 0.000003024 0.000005321 0.000004242 0.000000383 0.000001754 -0.000001098 0.000001071 0.000005370 0.000001144 0.000000690 0.000002637 0.000002336 -0.000000127 -0.000000611 0.000015641 296.2557999999998 AuxInfo=1/0/N:22,15,18,10,14,13,11,9,8,7,6,16,17,19,20,5,12,21,2,3,4,1/E:(12,13)(14,15)(20,21)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,20.1,21.1/rA:52SOO1O1CCCCCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5;s9;s5;s11;s13;s10;s12;s12;s14;s16;s17;s1s19s20;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000029249 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H30O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2557999999998 0 1 AuxInfo=1/0/N:22,15,18,10,14,13,11,9,8,7,6,16,17,19,20,5,12,21,2,3,4,1/E:(12,13)(14,15)(20,21)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,20.1,21.1/rA:52SOO1O1CCCCCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5;s9;s5;s11;s13;s10;s12;s12;s14;s16;s17;s1s19s20;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32093.inp" -scrdir="/scratch/" chk=000029249-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 000029249 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 32 16 16 16 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 31.9720718 15.9949146 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 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| 0.000145 0.000035 0.076202 0.023887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.225432e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.8526239048 288 660 288 89 89 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 C18H30O3S 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 0 296.2557999999998 AuxInfo=1/0/N:22,15,18,10,14,13,11,9,8,7,6,16,17,19,20,5,12,21,2,3,4,1/E:(12,13)(14,15)(20,21)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,20.1,21.1/rA:52SOO1O1CCCCCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5;s9;s5;s11;s13;s10;s12;s12;s14;s16;s17;s1s19s20;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s20;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2788798 0.0744771 0.0615899 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= 19306 NPrTT= 94946 LenC2= 14436 LenP2D= 43083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.09D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 264 264 265 265 266 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1325.28808130049 -1324.81990294430 0.468178356185 -1325.59009551447 -0.770192570171 -1323.95094346049 1.639152053986 -1326.06146059511 -2.110517134627 -1326.15293325430 -0.091472659191 -1326.17088441652 -0.017951162219 -1326.17380312303 -0.002918706509 -1326.17567410156 -0.001870978524 -1326.17582970150 -0.000155599946 -1326.17583371432 -0.000004012815 -1326.17617793851 -0.000344224193 -1326.17617624802 0.000001690493 -1326.17617846228 -0.000002214266 -1326.17617847908 -0.000000016801 -1326.17617864570 -0.000000166614 -1326.17617866613 -0.000000020435 -1326.17617866674 -0.000000000607 -1326.17617866671 0.000000000030 -1326.17617866680 -0.000000000095 -1326.17617866680 0.000000000005 -1326.17617867 21 1.320246303061e+03 -6.802514078408e+03 2.307238972776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 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= 41616 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050459. 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= 41616 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= 1.77D-14 1.00D-09 XBig12= 3.86D+02 7.38D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 3.36D+02 5.01D+00. 156 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.07D+00 2.59D-01. 154 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 6.46D-04 3.48D-03. 75 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 7.58D-08 2.35D-05. 7 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.39D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.59D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 707 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.557 22.161 249.125 -3.581 -0.859 197.805 378.857 55.880 404.079 -7.151 2.187 459.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4839.400S Wed May 3 09:35:32 2017 -88.31990 -18.80179 -18.78400 -18.78396 -9.97137 -9.94425 -9.94410 -9.94184 -9.93343 -9.93333 -9.92096 -9.90612 -9.90265 -9.89369 -9.89099 -9.88969 -9.88767 -9.88634 -9.88626 -9.88484 -9.88416 -9.87803 -7.91043 -5.93002 -5.92912 -5.92753 -1.00279 -0.91713 -0.89973 -0.81828 -0.76188 -0.73073 -0.71705 -0.70999 -0.70717 -0.68588 -0.66095 -0.64564 -0.61942 -0.58723 -0.58416 -0.56069 -0.54904 -0.52440 -0.52064 -0.51169 -0.50775 -0.49654 -0.47590 -0.45654 -0.43718 -0.42922 -0.42345 -0.41209 -0.41066 -0.40705 -0.40376 -0.39386 -0.38938 -0.38238 -0.36969 -0.36703 -0.36474 -0.36228 -0.35375 -0.34664 -0.34111 -0.33419 -0.32919 -0.32294 -0.31810 -0.30503 -0.29960 -0.29547 -0.29277 -0.29130 -0.28570 -0.28473 -0.28303 -0.27674 -0.27554 -0.27477 -0.27082 -0.26524 -0.25967 -0.25764 -0.25541 -0.24612 -0.24588 -0.12033 -0.08573 -0.06797 -0.03699 -0.00185 0.01261 0.04948 0.06848 0.07293 0.07953 0.08279 0.08469 0.08652 0.09039 0.09358 0.10367 0.11268 0.11968 0.12761 0.12909 0.13657 0.13929 0.13988 0.14371 0.14690 0.15259 0.15569 0.16045 0.16531 0.16767 0.16892 0.17524 0.17774 0.17954 0.18190 0.18515 0.18549 0.19086 0.19407 0.19828 0.20082 0.20166 0.20772 0.21366 0.22098 0.22883 0.23176 0.23558 0.24168 0.24759 0.24989 0.25333 0.26523 0.27228 0.27928 0.28050 0.28914 0.29122 0.29385 0.29699 0.30364 0.30800 0.31146 0.31592 0.31762 0.32679 0.32767 0.33335 0.34180 0.34436 0.36043 0.36232 0.36500 0.37079 0.38226 0.38577 0.38752 0.39257 0.39634 0.41135 0.41396 0.41782 0.43219 0.43764 0.44582 0.44778 0.45557 0.46415 0.47089 0.48383 0.49063 0.49701 0.49990 0.50353 0.51267 0.51647 0.52357 0.53461 0.54664 0.54994 0.56195 0.56959 0.58054 0.59160 0.59620 0.60008 0.60637 0.61638 0.62437 0.63005 0.68553 0.69520 0.70523 0.72188 0.72874 0.74616 0.77757 0.78980 0.79715 0.81390 0.82571 0.84076 0.85470 0.86515 0.87320 0.87966 0.89762 0.92502 0.93947 0.94899 0.95773 0.96632 0.96944 0.98087 0.98570 0.99968 1.00441 1.01172 1.01583 1.02431 1.03282 1.03733 1.04694 1.06743 1.08223 1.08639 1.09392 1.10468 1.12008 1.12589 1.13923 1.14545 1.15079 1.17273 1.17591 1.18379 1.18614 1.19091 1.19998 1.21197 1.21836 1.26855 1.29650 1.30928 1.31211 1.34232 1.37043 1.38590 1.41474 1.46490 1.49716 1.57227 1.59093 5.00948 5.05008 5.08036 7.30918 22.30166 22.48102 22.51319 22.54401 22.55198 22.56810 22.58946 22.61175 22.62176 22.64327 22.64905 22.66276 22.67773 22.68846 22.69113 22.69561 22.70014 22.75992 41.35402 41.40870 41.44930 191.54151 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 S O O O 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 0.993366 -0.569740 -0.505461 -0.505855 -0.207416 -0.432807 -0.381749 -0.378230 -0.389564 -0.389811 -0.382386 0.541062 -0.373577 -0.353230 -0.700905 -0.428473 -0.380733 -0.356676 -0.231482 -0.253925 -0.072017 -0.696447 0.204102 0.197193 0.200844 0.215643 0.189996 0.192613 0.194268 0.193731 0.198134 0.200297 0.205154 0.191798 0.192577 0.189724 0.190976 0.187361 0.187847 0.207971 0.220396 0.230459 0.250107 0.246900 0.195429 0.194722 0.281587 0.280069 0.209368 0.209789 0.215505 0.381495 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 S O O O C C C C C C C C C C C C C C C C C C 0.993366 -0.188244 -0.505461 -0.505855 -0.003315 -0.034770 0.023890 0.008651 0.002300 0.015641 0.001989 0.541062 0.007124 0.021978 -0.042079 -0.178366 -0.133833 0.033475 0.050105 0.026145 -0.072017 -0.061784 0.00000 1.60139976e+00 1.48175136e+00 1.16531879e-01 2.51557053e+02 2.21605396e+01 2.49125015e+02 -3.58132171e+00 -8.58714676e-01 1.97805370e+02 -7.6108 -1.5310 -0.0010 0.0001 0.0014 6.9259 10.5422 13.8172 26.4819 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 8.9711 13.7786 26.4547 35.9338 38.7935 43.5561 56.7463 75.8073 76.9306 86.5049 94.2655 113.1229 117.0193 130.8774 142.8813 146.8568 158.9816 166.3478 168.2599 194.9448 212.2236 226.5864 228.7711 241.3296 268.3146 283.9860 302.6573 334.5667 352.9765 357.8253 379.7543 407.6057 409.5892 446.7918 462.0856 481.6053 508.8340 546.8932 572.2271 594.4894 620.1718 718.6731 721.4940 729.0304 729.9512 742.8410 761.7018 793.5943 824.8223 834.7318 845.2007 849.2887 879.6449 887.8563 901.5734 945.4505 965.7818 967.7142 980.6230 983.8262 988.4584 992.3148 1003.9154 1019.9483 1034.1445 1044.1688 1045.7200 1051.3968 1058.4446 1072.0008 1077.4692 1078.1228 1085.6178 1097.1763 1104.7453 1122.2645 1138.3005 1183.4096 1185.2216 1196.7665 1210.7614 1213.9490 1237.3977 1245.2243 1249.4780 1268.0545 1272.2796 1276.3264 1284.6675 1287.9982 1291.6073 1292.8591 1295.8143 1317.6436 1326.3089 1338.0309 1345.6610 1354.3921 1356.5971 1358.5697 1389.6285 1389.9674 1395.0831 1408.1908 1458.2996 1459.8344 1461.5141 1463.9858 1466.5787 1468.4424 1471.5255 1474.9590 1476.7796 1477.4075 1480.3401 1483.7225 1485.5314 1488.6186 1589.1043 1592.8441 2947.7988 2948.7444 2950.0174 2953.1905 2956.4682 2959.5730 2962.4633 2965.7776 2967.7318 2971.1509 2974.6548 2977.7175 2981.5524 2986.1219 2993.4503 3002.4711 3010.7700 3021.7796 3025.6715 3035.0576 3042.6201 3067.4360 3070.1075 3071.2370 3079.8741 3137.9913 3140.1411 3163.8070 3166.6619 3480.0946 5.1667 7.0942 4.0314 1.7892 2.9339 3.7168 3.5229 2.3170 2.1664 2.9995 3.3984 4.1455 1.9530 2.1929 2.6013 1.9876 3.1947 3.5279 1.6183 2.8609 3.0174 2.9832 1.1152 1.7189 3.8676 3.3480 6.0407 3.5079 4.5834 6.4722 4.6924 2.9760 4.8245 3.8383 3.4015 3.3066 3.6566 5.2596 2.9919 3.4557 6.5754 1.0660 1.1030 1.6974 1.8090 1.9272 1.2872 1.2590 1.3564 9.1902 1.3900 1.4410 1.2779 1.9049 1.9538 1.2724 15.9398 1.4406 3.3465 1.4157 3.5827 4.9543 1.3385 2.7862 1.6629 2.1618 1.3735 2.4776 2.0015 2.3207 2.0778 2.0481 1.8999 2.1151 1.7569 2.2941 1.8934 1.8075 1.1296 1.7976 1.5833 1.4633 1.3177 1.3478 1.2807 1.2570 1.1659 1.0558 1.0782 1.2078 1.1917 1.1183 1.2607 1.3542 1.4293 1.5158 1.5899 1.6489 1.6595 1.6341 1.2187 5.8034 1.2264 2.2265 1.0766 1.0746 1.0733 1.0672 1.1498 1.5596 1.2520 1.0989 1.0432 1.0436 1.0844 1.0654 1.0915 1.0928 6.0521 7.3097 1.0587 1.0587 1.0591 1.0596 1.0605 1.0634 1.0705 1.0622 1.0588 1.0365 1.0649 1.0375 1.0960 1.0971 1.0991 1.1003 1.1034 1.1032 1.1025 1.1043 1.1041 1.1007 1.0993 1.0994 1.0998 1.0893 1.0884 1.0957 1.0968 1.0661 0.0002 0.0008 0.0017 0.0014 0.0026 0.0042 0.0067 0.0078 0.0076 0.0132 0.0178 0.0313 0.0158 0.0221 0.0313 0.0253 0.0476 0.0575 0.0270 0.0641 0.0801 0.0902 0.0344 0.0590 0.1641 0.1591 0.3260 0.2313 0.3365 0.4882 0.3987 0.2913 0.4769 0.4514 0.4279 0.4519 0.5578 0.9269 0.5772 0.7196 1.4900 0.3244 0.3383 0.5315 0.5679 0.6266 0.4400 0.4672 0.5437 3.7728 0.5851 0.6124 0.5826 0.8847 0.9357 0.6701 8.7597 0.7949 1.8961 0.8073 2.0624 2.8743 0.7948 1.7077 1.0478 1.3887 0.8849 1.6137 1.3212 1.5713 1.4212 1.4026 1.3193 1.5002 1.2633 1.7024 1.4455 1.4914 0.9349 1.5169 1.3675 1.2705 1.1887 1.2314 1.1780 1.1909 1.1119 1.0133 1.0484 1.1806 1.1713 1.1013 1.2472 1.3853 1.4814 1.5989 1.6963 1.7821 1.7994 1.7770 1.3866 6.6061 1.4063 2.6013 1.3490 1.3493 1.3507 1.3476 1.4571 1.9815 1.5973 1.4085 1.3404 1.3421 1.4001 1.3819 1.4192 1.4267 9.0045 10.9270 5.4204 5.4238 5.4306 5.4449 5.4616 5.4881 5.5354 5.5047 5.4942 5.3912 5.5519 5.4202 5.7404 5.7640 5.8028 5.8442 5.8928 5.9350 5.9467 5.9932 6.0222 6.1017 6.1047 6.1101 6.1465 6.3195 6.3231 6.4617 6.4799 7.6073 0.4403 0.7835 0.3920 0.0348 0.0420 0.8891 0.3588 0.1226 0.1028 0.0735 0.1457 0.2204 0.0238 0.0297 0.5543 0.0710 1.2159 2.9398 46.1981 5.3679 4.6736 5.1111 0.0008 8.3239 4.5668 58.9264 12.1641 0.4583 6.8216 6.0987 9.8267 3.0333 28.4116 21.4807 7.9913 6.9758 4.8723 92.1145 67.1620 42.9180 1.0216 15.8558 0.6268 1.0595 12.0647 0.6005 1.9729 5.7436 23.7232 71.5837 20.2504 28.3744 0.5297 4.2412 2.2843 4.1327 92.8355 0.5983 0.9232 0.1199 2.2811 2.4465 0.1265 0.3031 0.4860 0.1051 38.8129 9.1063 64.4925 0.4770 1.8495 0.1105 1.3625 17.4654 2.8011 8.3593 6.6491 0.2739 6.7135 5.7193 6.1133 4.4254 0.0326 0.2833 0.5017 0.2367 0.0246 0.3812 0.8615 0.1480 0.1375 0.0979 1.2961 0.2333 2.4035 0.4594 2.5877 1.4013 0.2412 3.8814 11.3226 5.2655 15.3536 11.2250 0.0819 0.0634 0.0266 0.1762 2.6919 7.8839 5.4480 4.7058 12.4168 8.8165 1.1235 8.8710 5.7264 32.4516 17.0091 0.5796 0.6626 0.0224 1.9962 0.2003 4.4806 6.5630 41.0054 10.3299 173.4260 37.7855 94.1752 26.0391 1.6106 1.5056 1.4758 1.9803 0.0405 1.6664 23.7074 4.6250 257.4146 95.8342 54.5527 49.0326 57.7554 8.4370 6.0538 0.5907 7.7114 39.8701 16 8 8 8 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 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