Gaussian 09 GINC-KIMIK2021 CBGUSER 000004953 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2115999999998 0 1 AuxInfo=1/0/N:22,18,17,19,20,15,16,21,13,7,23,10,9,14,11,6,12,5,8,24,2,1,3,4/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.3,20.3,22.1,24.1/rA:54O1OOO1CCCC3C3C3C3CCC3CC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s8s9;s2;s12;s10s12;s13;s7;s15;s17;s16;s19;s20;s18;s21;s3s4s23;s5;s6;s7;s7;s9;s10;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13988.inp" -scrdir="/scratch/" chk=000004953.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 000004953 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 12 46 24 54 24 6 7 8 25 9 10 26 16 27 28 11 11 29 14 30 31 13 14 32 15 33 34 35 17 36 37 19 38 18 39 40 22 41 42 20 43 21 44 45 23 47 48 49 50 51 24 52 53 1.2223 1.4289 0.9728 1.3586 0.981 1.2233 1.5428 1.521 1.5109 1.0982 1.5024 1.4926 1.098 1.5046 1.0989 1.0984 1.4679 1.3337 1.0831 1.3411 1.0883 1.0755 1.5347 1.5029 1.0946 1.5315 1.0978 1.098 1.0875 1.5321 1.0963 1.097 1.3418 1.0888 1.5292 1.097 1.0949 1.5213 1.096 1.0962 1.5009 1.0868 1.535 1.0973 1.0958 1.5317 1.0972 1.0977 1.0945 1.0946 1.0947 1.5132 1.0951 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 24 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 16 16 27 1 1 5 6 6 11 6 6 14 8 8 9 2 2 2 13 13 14 12 12 12 15 15 33 10 10 12 13 13 13 17 17 36 7 7 19 15 15 15 18 18 39 17 17 17 22 22 41 16 16 20 19 19 19 21 21 44 20 20 20 23 23 47 18 18 18 49 49 50 21 21 21 24 24 52 3 3 4 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 46 54 7 8 25 8 25 25 9 10 26 10 26 26 16 27 28 27 28 28 5 11 11 11 29 29 14 30 30 9 31 31 13 14 32 14 32 32 15 33 34 33 34 34 12 35 35 17 36 37 36 37 37 19 38 38 18 39 40 39 40 40 22 41 42 41 42 42 20 43 43 21 44 45 44 45 45 23 47 48 47 48 48 49 50 51 50 51 51 24 52 53 52 53 53 4 23 23 107.7081 111.8625 112.9215 102.625 111.743 111.2873 110.3669 107.5471 103.8787 112.4012 110.7451 112.2702 107.3401 109.9664 116.8846 109.5482 108.5345 109.5755 106.6806 104.913 125.2859 122.8561 111.8558 115.6013 122.0836 122.2964 123.8172 117.3404 118.8422 105.8171 125.8327 128.3447 107.5414 108.3331 105.9125 112.8558 110.3094 111.5459 113.2252 108.9674 110.078 109.4956 109.3885 105.3868 123.6423 119.4051 116.9518 113.3551 110.0428 108.2965 109.5155 109.1197 106.2545 127.1186 114.7415 118.1399 113.4821 109.1302 110.1025 109.2642 107.6619 106.9909 111.3632 109.7846 109.749 109.2987 109.28 107.2727 123.6344 119.2625 117.103 113.6806 110.4915 107.2269 108.7891 110.0698 106.3243 113.9474 109.3775 109.0629 108.6074 108.9861 106.602 110.2234 111.0077 111.0188 108.0918 108.068 108.3251 113.7615 110.0174 108.5225 107.7822 108.6437 107.957 122.9053 111.6795 125.3836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 54 54 7 7 7 8 8 8 25 25 25 6 6 6 8 8 8 25 25 25 6 6 7 7 25 25 5 5 10 10 26 26 5 5 9 9 26 26 5 5 27 27 28 28 1 1 5 5 6 6 29 29 6 6 30 30 2 2 2 14 14 14 32 32 32 2 2 13 13 32 32 12 12 12 33 33 33 34 34 34 13 13 13 36 36 36 37 37 37 7 7 38 38 15 15 15 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 16 16 16 43 43 43 19 19 19 44 44 44 45 45 45 20 20 20 47 47 47 48 48 48 21 21 52 52 53 53 2 2 2 3 3 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 12 12 12 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 13 14 32 4 23 9 10 26 9 10 26 9 10 26 16 27 28 16 27 28 16 27 28 1 11 1 11 1 11 11 29 11 29 11 29 14 30 14 30 14 30 19 38 19 38 19 38 9 31 9 31 8 31 8 31 12 35 12 35 15 33 34 15 33 34 15 33 34 10 35 10 35 10 35 17 36 37 17 36 37 17 36 37 18 39 40 18 39 40 18 39 40 20 43 20 43 22 41 42 22 41 42 22 41 42 49 50 51 49 50 51 49 50 51 21 44 45 21 44 45 23 47 48 23 47 48 23 47 48 24 52 53 24 52 53 24 52 53 3 4 3 4 3 4 -177.8614 59.8707 -59.9156 0.703 178.7614 124.2522 -114.1414 9.2991 4.3416 125.9479 -110.6115 -110.6164 10.9899 134.4305 67.6429 -57.7121 -171.7333 -177.5578 57.0872 -56.934 -58.2312 176.4138 62.3927 175.9204 -4.5978 54.8817 -125.6364 -66.112 113.3699 -3.1245 178.4132 -124.8182 56.7195 114.2226 -64.2397 123.2388 -56.6225 -120.0713 60.0674 -0.6357 179.503 -122.8183 57.1334 2.5229 -177.5253 115.5828 -64.4654 -177.6318 1.5769 2.8717 -177.9196 0.2792 -178.9028 178.7379 -0.4441 -179.9335 0.4101 -0.0741 -179.7305 177.256 55.1491 -59.9602 -63.3229 174.5702 59.4609 62.1948 -59.912 -175.0213 -117.6546 62.0096 123.383 -56.9528 -1.464 178.2002 -56.7422 66.2732 -177.9772 65.0694 -171.9153 -56.1656 -179.9072 -56.8919 58.8578 -177.0873 -54.9848 62.1651 59.6071 -178.2903 -61.1405 -56.3162 65.7863 -177.0638 179.4714 -0.4097 -0.4789 179.6399 -179.5684 59.2439 -58.4282 58.4036 -62.7842 179.5437 -57.4547 -178.6424 63.6855 -179.8904 -60.1564 60.398 -58.4194 61.3147 -178.1309 58.6958 178.4298 -61.0157 -119.7489 2.8909 118.3604 60.1347 -177.2255 -61.756 -179.1516 59.0921 -57.1388 57.2767 -64.4796 179.2895 -58.8519 179.3918 63.1609 58.8386 179.8713 -62.2171 -178.9804 -57.9476 59.9639 -63.2166 57.8162 175.7277 -148.0378 29.9627 89.688 -92.3115 -27.0499 150.9507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 17737 LenP2D= 53665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.32D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00230 0.00293 0.00319 0.00331 0.00344 0.00381 0.00420 0.00488 0.00562 0.00677 0.00736 0.00794 0.00862 0.01110 0.01271 0.01527 0.01617 0.01654 0.01776 0.02152 0.02181 0.02233 0.02929 0.03047 0.03152 0.03331 0.03378 0.03471 0.03526 0.03542 0.03778 0.04105 0.04192 0.04314 0.04598 0.04702 0.04730 0.04785 0.04806 0.04820 0.04852 0.04903 0.04951 0.05195 0.05340 0.05477 0.05537 0.05598 0.05687 0.05942 0.06175 0.06886 0.08149 0.08355 0.08390 0.08432 0.08580 0.08728 0.09097 0.09328 0.09638 0.12141 0.12227 0.12283 0.12419 0.12536 0.12831 0.12928 0.13222 0.13436 0.15582 0.15863 0.15985 0.15996 0.15999 0.16000 0.16003 0.16006 0.16011 0.16056 0.16089 0.16325 0.17483 0.19080 0.19784 0.21171 0.21534 0.21917 0.21944 0.21972 0.21999 0.22025 0.22051 0.22113 0.22145 0.22370 0.23107 0.24658 0.24898 0.25268 0.27618 0.28434 0.28983 0.29140 0.29310 0.29485 0.29672 0.29783 0.30027 0.30563 0.31073 0.31360 0.31622 0.31937 0.32319 0.32548 0.33643 0.33802 0.33832 0.33876 0.33900 0.33913 0.33938 0.33964 0.33994 0.34006 0.34012 0.34050 0.34082 0.34131 0.34141 0.34199 0.34230 0.34277 0.34283 0.34297 0.34318 0.34411 0.34943 0.34966 0.35087 0.35165 0.35563 0.36330 0.36396 0.37838 0.41194 0.50429 0.51304 0.52862 0.56059 0.56934 0.58144 0.90499 0.94552 RFO step: Lambda=-1.83315048D-08. 1 2 0.00076847 0.00000041 0.00000030 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 2.38230 2.81108 1.87400 2.65439 1.88217 2.36344 2.95801 2.94073 2.92909 2.09663 2.89090 2.87094 2.09659 2.85907 2.09276 2.09625 2.80752 2.57939 2.07055 2.56776 2.08356 2.06475 2.91479 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0.00056 0.00029 0.00024 0.00026 0.00018 0.00013 0.00015 0.00019 0.00015 0.00016 0.00050 0.00073 0.00052 0.00074 0.00055 0.00078 2.38228 2.81108 1.87400 2.65441 1.88216 2.36337 2.95800 2.94072 2.92905 2.09662 2.89088 2.87095 2.09658 2.85906 2.09277 2.09626 2.80757 2.57940 2.07055 2.56775 2.08356 2.06475 2.91484 2.85729 2.09956 2.92257 2.09290 2.09420 2.08089 2.92319 2.09635 2.09689 2.56816 2.08442 2.92103 2.09804 2.09681 2.91745 2.09647 2.09746 2.86063 2.08371 2.93495 2.09439 2.09483 2.91328 2.09130 2.09120 2.08896 2.09079 2.09096 2.86879 2.09460 2.09086 1.88947 1.90512 2.01142 1.83698 1.91381 1.94286 1.88328 1.87085 1.80786 1.99325 1.91243 1.95855 1.90655 1.88348 1.97142 1.91232 1.86234 1.92276 1.92760 1.86346 2.18342 2.21776 1.88187 1.97817 2.11259 2.19241 2.18081 2.01856 2.08373 1.91734 2.14328 2.22237 1.82411 1.92143 1.90987 1.97665 1.92197 1.90781 2.00163 1.87636 1.87555 1.92185 1.92082 1.86177 2.17130 2.09606 2.01583 2.00061 1.91238 1.88839 1.90612 1.89319 1.85768 2.18672 2.02341 2.07303 1.97024 1.90687 1.92141 1.90771 1.89916 1.85485 1.97354 1.90415 1.90518 1.91191 1.91175 1.85344 2.18594 2.07493 2.02232 1.95912 1.91659 1.91111 1.91222 1.88864 1.87402 1.97541 1.90346 1.90573 1.89730 1.90647 1.87272 1.94625 1.93662 1.93833 1.88147 1.88051 1.87784 1.97787 1.93249 1.94721 1.86440 1.88969 1.84550 2.12402 1.93583 2.22318 3.06787 0.93974 -1.15738 0.01026 -3.11397 2.20830 -1.93947 0.17559 0.06091 2.19633 -1.97180 -1.94630 0.18912 2.30418 1.19518 -0.95545 -2.96669 -2.99799 1.13457 -0.87667 -0.94975 -3.10038 1.17156 3.05912 -0.06621 0.86844 -2.25689 -1.18733 1.97053 -0.03746 3.10806 -2.19578 0.94974 1.99939 -1.13828 2.10351 -1.02387 -2.12893 1.02688 -0.02749 3.12832 -2.14502 1.00456 -0.00019 -3.13379 2.05412 -1.07948 -3.07944 0.04213 0.04547 -3.11614 -0.00430 -3.12473 3.13315 0.01272 -3.12432 0.01512 0.00257 -3.14119 3.09611 0.95268 -1.04559 -1.09565 3.04411 1.04584 1.04646 -1.09697 -3.09523 -2.11725 1.02641 2.13105 -1.00847 -0.01889 3.12478 -1.15159 0.99818 3.01679 0.96713 3.11691 -1.14767 3.01472 -1.11869 0.89991 -3.06729 -0.94078 1.08989 1.06276 -3.09391 -1.06324 -0.95512 1.17139 -3.08112 -3.13780 0.00370 -0.00441 3.13709 3.14113 1.00897 -1.00937 1.01509 -1.11707 -3.13540 -1.00357 -3.13572 1.12912 -3.13859 -1.04090 1.04694 -1.01078 1.08691 -3.10843 1.01558 3.11327 -1.08207 -2.08504 0.04661 2.10021 1.05664 -3.09489 -1.04129 -3.11775 1.05118 -0.99015 1.03130 -1.08295 -3.12429 -1.00682 -3.12108 1.12077 1.22660 -2.96209 -0.91171 -2.93885 -0.84436 1.20602 -0.90058 1.19391 -3.03890 -2.95950 0.20068 1.19082 -1.93218 -0.78959 2.37059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.005089 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.847647e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 12 46 24 54 24 6 7 8 25 9 10 26 16 27 28 11 11 29 14 30 31 13 14 32 15 33 34 35 17 36 37 19 38 18 39 40 22 41 42 20 43 21 44 45 23 47 48 49 50 51 24 52 53 1.2607 1.4876 0.9917 1.4046 0.996 1.2507 1.5653 1.5562 1.55 1.1095 1.5298 1.5192 1.1095 1.513 1.1074 1.1093 1.4857 1.365 1.0957 1.3588 1.1026 1.0926 1.5424 1.512 1.111 1.5465 1.1075 1.1082 1.1012 1.5469 1.1093 1.1096 1.359 1.103 1.5458 1.1102 1.1096 1.5438 1.1094 1.1099 1.5138 1.1027 1.5531 1.1083 1.1085 1.5416 1.1067 1.1066 1.1054 1.1064 1.1065 1.5181 1.1084 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 24 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 16 16 27 1 1 5 6 6 11 6 6 14 8 8 9 2 2 2 13 13 14 12 12 12 15 15 33 10 10 12 13 13 13 17 17 36 7 7 19 15 15 15 18 18 39 17 17 17 22 22 41 16 16 20 19 19 19 21 21 44 20 20 20 23 23 47 18 18 18 49 49 50 21 21 21 24 24 52 3 3 4 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 46 54 7 8 25 8 25 25 9 10 26 10 26 26 16 27 28 27 28 28 5 11 11 11 29 29 14 30 30 9 31 31 13 14 32 14 32 32 15 33 34 33 34 34 12 35 35 17 36 37 36 37 37 19 38 38 18 39 40 39 40 40 22 41 42 41 42 42 20 43 43 21 44 45 44 45 45 23 47 48 47 48 48 49 50 51 50 51 51 24 52 53 52 53 53 4 23 23 108.2575 109.151 115.2488 105.2505 109.6514 111.3203 107.9033 107.1896 103.5827 114.2084 109.5697 112.2168 109.2369 107.9166 112.9524 109.5678 106.7023 110.1651 110.447 106.7697 125.0999 127.0699 107.8228 113.34 121.0421 125.6174 124.9505 115.6559 119.3886 109.8572 122.7988 127.3325 104.5147 110.0929 109.4264 113.2507 110.1224 109.309 114.6822 107.5096 107.4601 110.1133 110.0556 106.6734 124.4049 120.0929 115.5021 114.6299 109.5705 108.197 109.2074 108.4736 106.4378 125.2871 115.9327 118.7787 112.8841 109.2592 110.0864 109.3051 108.8138 106.2749 113.0763 109.0999 109.1563 109.5455 109.5362 106.193 125.2466 118.8825 115.8709 112.2467 109.8129 109.5027 109.5626 108.2082 107.3744 113.1828 109.0654 109.1869 108.7067 109.2312 107.2989 111.5121 110.9594 111.0578 107.8005 107.7467 107.5919 113.3241 110.7227 111.5647 106.8246 108.2713 105.7405 121.6967 110.9185 127.3763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 D141 D142 D143 46 46 46 54 54 7 7 7 8 8 8 25 25 25 6 6 6 8 8 8 25 25 25 6 6 7 7 25 25 5 5 10 10 26 26 5 5 9 9 26 26 5 5 27 27 28 28 1 1 5 5 6 6 29 29 6 6 30 30 2 2 2 14 14 14 32 32 32 2 2 13 13 32 32 12 12 12 33 33 33 34 34 34 13 13 13 36 36 36 37 37 37 7 7 38 38 15 15 15 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 16 16 16 43 43 43 19 19 19 44 44 44 45 45 45 20 20 20 47 47 47 48 48 48 21 21 52 52 53 2 2 2 3 3 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 12 12 12 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 13 14 32 4 23 9 10 26 9 10 26 9 10 26 16 27 28 16 27 28 16 27 28 1 11 1 11 1 11 11 29 11 29 11 29 14 30 14 30 14 30 19 38 19 38 19 38 9 31 9 31 8 31 8 31 12 35 12 35 15 33 34 15 33 34 15 33 34 10 35 10 35 10 35 17 36 37 17 36 37 17 36 37 18 39 40 18 39 40 18 39 40 20 43 20 43 22 41 42 22 41 42 22 41 42 49 50 51 49 50 51 49 50 51 21 44 45 21 44 45 23 47 48 23 47 48 23 47 48 24 52 53 24 52 53 24 52 53 3 4 3 4 3 175.7181 53.7869 -66.3692 0.594 -178.4234 126.542 -111.1058 10.0788 3.5012 125.8534 -112.962 -111.4992 10.853 132.0376 68.4688 -54.7504 -169.9868 -171.7789 65.0019 -50.2344 -54.4257 -177.6448 67.1188 175.2631 -3.8041 49.7416 -129.3256 -68.0439 112.889 -2.1549 178.0652 -125.8219 54.3983 114.5426 -65.2373 120.5135 -58.6705 -121.9851 58.831 -1.5816 179.2345 -122.9174 57.5362 -0.0298 -179.5763 117.6772 -61.8693 -176.4325 2.4185 2.611 -178.5381 -0.2446 -179.0299 179.5234 0.7381 -179.0149 0.8604 0.1409 -179.9838 177.386 54.5779 -59.9172 -62.7813 174.4106 59.9155 59.9504 -62.8577 -177.3528 -121.2973 58.8223 122.1112 -57.7693 -1.0702 179.0494 -65.9813 57.1866 172.8445 55.4129 178.5807 -65.7613 172.7333 -64.0989 51.5591 -175.7421 -53.8992 62.4506 60.8953 -177.2618 -60.912 -54.7198 67.123 -176.5271 -179.7947 0.2074 -0.26 179.7421 179.9806 57.8149 -57.8249 58.1636 -64.0021 -179.6418 -57.4975 -179.6632 64.697 -179.834 -59.6449 59.9782 -57.9179 62.2712 -178.1057 58.1842 178.3733 -62.0036 -119.4696 2.6641 120.3303 60.5283 -177.338 -59.6717 -178.6631 60.1958 -56.7651 59.0611 -62.0801 -179.041 -57.7147 -178.8559 64.1832 70.2626 -169.7293 -52.2522 -168.3939 -48.3858 69.0913 -51.6105 68.3976 -174.1254 -169.5959 11.4563 68.1995 -110.7484 -45.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:22,18,17,19,20,15,16,21,13,7,23,10,9,14,11,6,12,5,8,24,2,1,3,4/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.3,20.3,22.1,24.1/rA:54O1OOO1CCCC3C3C3C3CCC3CC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s8s9;s2;s12;s10s12;s13;s7;s15;s17;s16;s19;s20;s18;s21;s3s4s23;s5;s6;s7;s7;s9;s10;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2122251 0.1251430 0.1028579 -9.97842 -9.94983 -9.92908 -9.92260 -9.91527 -9.91518 -9.91330 -9.91169 -9.90439 -9.90229 -9.90144 -9.89831 -9.89745 -9.89438 -9.88984 -9.88801 -9.88618 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0.00000 -0.00002 0.00152 -0.00004 0.00000 0.00003 -0.00001 0.00029 0.00000 0.00001 0.00028 -0.00009 -0.00002 0.00001 0.00009 0.00001 0.00812 0.00004 0.00796 0.00011 -0.00018 -0.01253 -0.00014 0.01372 -0.00363 0.01301 -0.01312 0.02195 0.02526 -0.01439 0.05305 -0.01190 0.06010 -0.02839 -0.05436 -0.00839 0.01565 0.00137 -0.00168 -0.00125 -0.00002 -0.02733 0.00562 0.00372 0.00133 -0.00953 0.01951 -0.02692 0.00434 -0.01261 -0.02453 0.01269 0.00100 0.00887 0.01699 0.00891 0.01633 0.01984 -0.01489 -0.05282 -0.03034 -0.03923 -0.01942 0.01397 0.01848 -0.00714 -0.07475 0.02798 0.00470 -0.00010 -0.01797 0.01152 -0.00141 0.00573 -0.00230 -0.00070 0.00122 0.00023 -0.00214 0.03164 -0.00218 0.00145 0.00065 -0.00121 -0.02061 0.00239 0.01791 0.00911 1.34617 -0.05217 0.05169 -0.03355 -0.30300 -0.00426 -0.02654 0.23443 0.06323 -0.18896 -0.08215 0.02151 0.34125 -0.07218 -0.20859 0.19901 -0.16128 0.12813 -0.09462 -0.20536 0.20944 0.01999 0.05111 -0.28299 0.06866 0.09845 0.31732 -0.14934 -0.13488 0.10069 0.00608 0.02283 0.47511 0.33777 -0.14303 0.01917 -0.14527 -0.06357 0.32451 -0.08269 -0.21124 -0.06636 0.05917 -0.12613 -0.15253 -0.00856 0.10534 -0.04102 -0.10866 0.03421 -0.02692 0.00515 0.04677 -0.00117 0.02972 0.04075 -0.00323 -0.21569 0.05670 -0.05681 0.03254 0.08124 -0.01498 0.13584 -0.00095 -0.21914 -0.37467 0.08783 0.02439 0.19276 -0.31416 -0.03040 0.27178 0.09122 -0.38480 0.25886 -0.03865 -0.04083 0.08470 0.16418 0.06126 -0.10225 -0.15070 -0.00349 0.06536 0.12934 -0.13847 0.24472 0.13887 -0.15764 0.15562 -0.00261 -0.01778 0.09186 0.13697 0.14460 0.10507 0.06960 0.00183 0.04670 -0.00475 0.00472 -0.06317 -0.11490 -0.03727 0.04184 -0.02712 0.04291 -0.00150 0.00053 0.03431 -0.02989 -0.01273 0.02913 0.04249 -0.04565 0.18291 0.33372 0.43450 -0.28700 -0.10424 0.26823 0.63169 -0.02972 -0.80551 -1.24088 -0.62401 -0.09298 0.11369 0.35269 -0.52901 0.02475 -0.05025 -0.77312 -0.69061 0.02576 -0.16507 0.00423 0.21827 0.13200 0.06105 0.04598 -0.38486 0.02744 -0.04449 0.05831 -0.07259 0.10257 0.07364 0.03474 -0.00023 0.04161 0.06954 0.02203 -0.32399 -0.09087 0.13321 -0.02600 -0.11251 0.22358 -0.30772 -0.02682 -0.07735 -0.05975 -0.13854 0.11607 -0.31239 -0.02434 -0.11021 -0.12276 0.20626 -0.04910 -0.15803 -0.08240 0.02960 -0.01701 0.29750 -0.33975 -0.09908 -0.01405 -0.00156 0.00354 0.00824 -0.01083 0.00276 0.00821 -0.04507 0.01893 -0.02609 -0.00558 -0.04195 0.00085 -0.02423 -0.02052 0.00229 0.00865 0.00035 0.00243 0.00539 -0.00268 -0.00504 0.00123 0.00065 0.00003 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 53 H 1S 2S 54 H 1S 2S 1 0.7445 2.4248 -1.3198 2.8594 -142.6745 -161.0275 -150.3039 -5.8473 20.4064 11.6785 8.6608 -9.6922 1.0314 -5.8473 20.4064 11.6785 113.7846 -9.5377 -14.6047 -13.1072 49.2528 -46.4348 6.9843 -27.9800 -3.8729 -41.7245 -7256.0586 -4621.3039 -2193.3240 -207.0328 639.4508 66.5101 55.7869 126.1531 9.6000 -2430.6162 -1650.5602 -1235.4549 -12.7453 162.0916 -75.4782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:22,18,17,19,20,15,16,21,13,7,23,10,9,14,11,6,12,5,8,24,2,1,3,4/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.3,20.3,22.1,24.1/rA:54O1OOO1CCCC3C3C3C3CCC3CC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s8s9;s2;s12;s10s12;s13;s7;s15;s17;s16;s19;s20;s18;s21;s3s4s23;s5;s6;s7;s7;s9;s10;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2041962 0.1226323 0.1010141 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= 281 283 283 284 284 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 17648 LenP2D= 53263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.39D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 282 282 282 282 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1078.93136067024 -1079.14127636306 -0.209915692822 -1079.32298203451 -0.181705671457 -1077.88755446417 1.435427570341 -1079.38964686766 -1.502092403487 -1079.52682614716 -0.137179279497 -1079.53586402130 -0.009037874140 -1079.53896367939 -0.003099658095 -1079.53921523195 -0.000251552556 -1079.53924267906 -0.000027447113 -1079.53921148895 0.000031190111 -1079.53921634629 -0.000004857340 -1079.53921383353 0.000002512755 -1079.53921763699 -0.000003803454 -1079.53921775502 -0.000000118032 -1079.53921775853 -0.000000003507 -1079.53921775861 -0.000000000085 -1079.53921775875 -0.000000000134 -1079.53921776 18 1.075688689427e+03 -6.633713989031e+03 2.420088986163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. 2.92890197e-01 9.54006813e-01 -5.19245656e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017550977 -0.030197565 0.054708035 0.017334969 0.013883957 -0.030106730 0.013743246 0.025195670 0.011944480 0.004167090 -0.044699154 -0.006745641 0.004335845 0.002564084 -0.012041716 -0.001034042 0.004484339 0.000647344 0.011950005 -0.015206464 0.009812398 -0.011489523 0.004107973 -0.013241501 0.000209137 0.010621798 -0.033591937 -0.001270926 -0.000692499 -0.002666182 0.005151576 0.000054020 0.010280064 0.007460402 -0.006075770 0.012131372 -0.000434498 0.000978902 -0.000303407 0.004579280 0.007873311 0.003466802 -0.001399584 0.001730029 -0.000183788 -0.015346845 0.008300795 0.001191093 0.005185627 -0.003561539 0.002245071 -0.000386556 0.002362897 -0.003492420 0.004978005 0.003134057 -0.004087703 0.001524956 -0.001266632 0.003525278 0.001408084 -0.008377085 -0.006480778 -0.000190863 -0.000098968 0.006265417 -0.003170031 0.003874872 0.007113016 -0.023883828 0.021562138 -0.006709962 0.001573158 0.005259301 0.002593415 0.007978289 -0.000445416 -0.001409111 0.000001994 -0.004145364 -0.005189064 -0.006027955 -0.002560635 0.006902003 0.002686735 0.004997815 -0.010115308 -0.007172798 0.003400579 0.005086479 -0.009194219 -0.005013721 0.000729759 -0.006129808 0.000447392 0.013746820 -0.002064147 0.006836564 -0.001887839 0.001885137 -0.005371536 -0.005595408 0.007132111 -0.002606508 -0.004762265 -0.000875532 -0.008245082 0.001514772 0.006860370 0.002570396 0.002899161 0.000960403 0.008134755 0.005727375 -0.000938450 0.008095081 -0.001904605 -0.007573344 -0.002171017 -0.002961082 0.008006029 0.001371549 0.001917116 0.001711091 -0.008240969 0.001157698 0.000598275 -0.007565070 -0.006771109 -0.002635465 0.004939310 0.005448921 0.009096045 -0.004164004 0.000717176 -0.012958054 -0.003423140 -0.009572929 -0.003895321 0.004851833 -0.001911939 -0.000022219 -0.005031835 -0.004067831 -0.001358369 0.000502725 0.007836762 -0.001015224 0.007221091 -0.000971293 -0.007136017 -0.001756373 -0.001351462 0.002353114 0.003926899 -0.006412329 0.003803746 0.006076815 0.001754802 0.008479872 -0.008444598 0.003172712 0.054708035 0.009835525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.56449091003 -1079.56450173857 -0.000010828538 -1079.56450158734 0.000000151229 -1079.56450181172 -0.000000224381 -1079.56450183657 -0.000000024850 -1079.56450184446 -0.000000007892 -1079.56450184494 -0.000000000472 -1079.56450184504 -0.000000000100 -1079.56450184502 0.000000000018 -1079.56450185 9 1.074062781106e+03 -6.578606829086e+03 2.393554283588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815219 -18.773376 -18.761538 -18.755639 -10.043834 -9.987379 -9.956987 -9.940814 -9.931487 -9.923852 -9.922719 -9.922353 -9.921177 -9.913497 -9.906763 -9.905975 -9.902807 -9.901699 -9.899266 -9.895585 -9.894503 -9.892910 -9.891611 -9.882696 -1.021533 -0.948968 -0.941555 -0.926324 -0.796891 -0.745181 -0.740303 -0.724475 -0.720868 -0.693236 -0.687741 -0.654049 -0.642493 -0.620112 -0.600121 -0.577864 -0.564833 -0.536615 -0.524039 -0.523345 -0.515112 -0.503650 -0.498245 -0.483085 -0.458686 -0.457574 -0.442922 -0.433959 -0.432590 -0.422575 -0.419478 -0.411937 -0.400240 -0.398268 -0.386247 -0.384671 -0.381815 -0.369401 -0.366124 -0.359875 -0.356455 -0.353370 -0.347283 -0.344246 -0.343377 -0.336855 -0.334000 -0.329232 -0.328319 -0.325560 -0.312901 -0.307421 -0.302733 -0.300852 -0.298049 -0.294098 -0.285475 -0.281128 -0.280671 -0.276278 -0.273033 -0.254067 -0.245109 -0.239465 -0.222942 -0.213543 -0.200109 -0.098321 -0.057076 -0.044614 -0.020262 0.003304 0.033631 0.048229 0.050158 0.063494 0.075989 0.080403 0.084751 0.091453 0.092433 0.104821 0.108341 0.109729 0.112404 0.117675 0.122278 0.128430 0.130404 0.131781 0.135200 0.140203 0.142504 0.146958 0.149039 0.153401 0.159945 0.161106 0.162585 0.167352 0.168604 0.177292 0.179701 0.183265 0.184736 0.190622 0.192395 0.195136 0.200440 0.204286 0.208565 0.211241 0.215043 0.218741 0.224421 0.225754 0.228452 0.241424 0.248366 0.254952 0.256952 0.262405 0.270880 0.273429 0.276238 0.280585 0.286715 0.297397 0.302327 0.304291 0.309781 0.312418 0.316710 0.318481 0.327856 0.332286 0.333858 0.344153 0.345439 0.353991 0.356814 0.361316 0.362921 0.370970 0.378257 0.380308 0.385338 0.393632 0.396075 0.398796 0.405386 0.406650 0.411984 0.420385 0.428280 0.433983 0.442514 0.445513 0.452292 0.461718 0.465182 0.469256 0.476329 0.478696 0.487895 0.489404 0.496525 0.500993 0.507671 0.512633 0.523624 0.542837 0.553895 0.557361 0.563761 0.569626 0.582351 0.587177 0.600344 0.602546 0.613192 0.622661 0.640421 0.651791 0.655411 0.671772 0.686803 0.695265 0.708037 0.722039 0.736239 0.749910 0.769726 0.781364 0.794312 0.798558 0.812641 0.815714 0.836998 0.847814 0.859600 0.864236 0.875304 0.891898 0.900518 0.906996 0.917988 0.935371 0.937612 0.948277 0.959436 0.980023 0.983436 1.004160 1.012537 1.022470 1.031393 1.042205 1.047612 1.062977 1.076158 1.084295 1.085753 1.101838 1.109716 1.127291 1.134766 1.146047 1.158414 1.162173 1.184965 1.191434 1.203475 1.221476 1.245669 1.263095 1.269748 1.294220 1.314694 1.324937 1.343911 1.388116 1.395578 1.404106 1.435693 1.446520 1.458561 1.466085 1.569800 1.689826 1.694957 1.725365 22.331819 22.367788 22.416793 22.452722 22.500339 22.510220 22.549704 22.563605 22.587980 22.613931 22.635938 22.648587 22.659465 22.669016 22.673794 22.679420 22.682802 22.689262 22.736564 22.744919 41.448600 41.516853 41.526195 41.551562 29.116104 29.117139 29.118364 29.117001 15.958225 15.955860 15.959948 15.955591 15.956825 15.955935 15.954196 15.955721 15.956561 15.954849 15.957113 15.958085 15.955622 15.956811 15.957290 15.956987 15.957905 15.958932 15.958219 15.957708 2.510772 2.641647 2.857353 2.515455 1.456922 1.411920 1.482704 1.468215 1.448265 1.481537 1.473442 1.546736 1.571951 1.533922 1.601493 1.548395 1.625916 1.465277 1.423184 1.363819 1.219599 1.282831 1.130903 1.292033 1.547390 1.409902 1.269386 1.306148 1.194401 1.233434 1.651282 1.387713 1.250363 1.230777 1.149253 1.231605 1.093534 1.342982 1.591715 1.560503 1.279173 1.419333 1.610930 1.334841 1.554498 1.646484 1.439885 1.304830 1.373045 1.246093 1.302813 1.269633 1.227021 1.300636 1.188050 1.399860 1.300657 1.681526 1.870580 1.400200 1.520626 1.453691 1.482367 2.405003 1.986203 1.438465 2.183279 1.736283 2.250735 1.583600 1.428778 1.679396 1.554338 1.001669 1.337912 1.008082 1.052745 1.162437 1.020273 1.107517 1.088738 1.026069 1.156414 1.227726 1.228549 1.139154 1.144320 1.416623 1.338291 1.379400 1.401701 1.290503 1.391183 1.624308 1.289084 1.337114 1.463247 1.375070 1.431346 1.357092 1.321750 1.031025 1.359354 1.465947 1.258339 1.470903 1.247046 1.488833 1.335805 1.428989 1.583845 1.309122 1.467029 1.415988 1.494184 1.484963 1.535401 1.546840 1.514508 1.386029 1.524281 1.456669 1.471730 1.334165 1.344469 1.330380 1.434940 1.378747 1.572510 1.499197 1.538961 1.288680 1.623515 1.596565 1.659068 1.485828 1.374119 1.649919 1.552669 1.648372 1.726021 1.715661 1.722146 1.736513 1.747082 1.798568 1.927861 2.021335 2.035664 1.993499 1.713657 1.858935 2.162765 2.049146 1.954325 1.854192 2.271943 2.103678 1.964198 2.228666 2.218819 1.942795 2.095315 2.404860 2.113858 2.784879 2.177965 2.012806 2.644014 2.558573 2.387149 2.210714 1.813503 2.072179 1.881011 1.823413 2.267147 2.081886 2.126943 2.494456 2.265094 2.057216 2.514886 2.418026 2.126434 2.203146 2.126467 2.350773 2.202835 2.327561 2.174915 2.416051 2.650764 2.608195 2.788274 2.634422 2.568878 2.588477 2.808492 2.771059 2.930457 2.833126 2.955800 3.058995 2.970804 2.950452 3.012811 2.771916 3.018128 2.867973 3.000463 2.938817 2.897964 2.808449 2.877382 2.932469 2.776830 2.933671 2.872801 2.972259 2.687857 2.661063 2.758358 2.613708 2.735217 2.688768 2.714646 2.726404 2.739071 2.598745 2.676358 2.544335 2.792221 2.716073 2.784539 2.668665 2.782721 2.797215 2.754458 2.763831 2.827558 3.025384 2.859802 2.952127 2.835261 2.893661 2.848835 2.949569 4.792654 5.173632 5.181998 4.785712 57.410068 57.404842 57.402545 57.403020 57.414928 57.401323 57.412350 57.410374 57.413667 57.405013 57.400829 57.394655 57.382206 57.381897 57.382030 57.377564 57.376588 57.384714 57.398049 57.394697 105.854741 105.848340 105.842144 105.843331 1.074062781106D+03 PT10713.500S 2017-04-14T16:33:34.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|53 H 1S|2S|54 H 1S|2S 1.13246 0.85920 0.97549 0.83150 1.22951 1.01017 1.15921 0.37761 0.31061 0.28694 1.13230 0.85948 0.94279 0.91231 1.11926 1.31458 1.02902 0.32627 0.51275 0.28045 1.13230 0.85942 0.95352 0.86440 1.08316 1.21222 1.18029 0.28384 0.41712 0.40913 1.13248 0.85921 0.97434 0.83898 1.22788 1.07005 1.10228 0.42762 0.19932 0.39385 1.17424 0.81398 0.72841 0.57377 0.87833 0.90498 0.88172 0.03193 0.12156 0.08323 1.17422 0.81398 0.72858 0.61622 0.90605 0.89363 0.87760 0.09735 0.10982 0.05238 1.17422 0.81414 0.72604 0.65338 0.86723 0.89115 0.93995 0.08599 0.14601 0.24951 1.17460 0.81373 0.79746 0.34351 0.88018 0.74235 0.87341 0.10418 0.13089 0.07767 1.17450 0.81392 0.76778 0.49476 0.88085 0.75513 0.94101 0.00103 0.17668 0.18284 1.17443 0.81399 0.75757 0.46694 0.89533 0.89840 0.80931 0.12235 0.04422 0.22816 1.17438 0.81402 0.75990 0.50189 0.92444 0.80782 0.90529 0.17448 0.21195 0.06285 1.17437 0.81404 0.74593 0.55991 0.94341 0.89686 0.74038 0.19403 0.11570 -0.01166 1.17426 0.81415 0.72556 0.62399 0.86914 0.92599 0.88224 0.12285 0.21538 0.10384 1.17444 0.81396 0.75873 0.48354 0.88829 0.90998 0.80539 0.10818 0.05721 0.23270 1.17425 0.81419 0.72259 0.62118 0.89752 0.91644 0.86293 0.14260 0.16851 0.05815 1.17443 0.81402 0.75626 0.46651 0.90246 0.86007 0.83402 0.02621 0.14828 0.17296 1.17426 0.81422 0.72632 0.59643 0.89576 0.90802 0.87170 0.14053 0.17409 0.05289 1.17426 0.81424 0.72564 0.59378 0.89661 0.91061 0.86810 0.13689 0.17523 0.07465 1.17443 0.81405 0.75644 0.47147 0.90632 0.86096 0.83026 0.03242 0.17208 0.20484 1.17422 0.81418 0.72628 0.64317 0.89760 0.91636 0.88247 0.12449 0.15631 0.12713 1.17427 0.81423 0.72567 0.61610 0.86251 0.91831 0.89053 0.08493 0.15695 0.12853 1.17422 0.81433 0.72672 0.66970 0.89642 0.91310 0.91330 0.17457 0.20757 0.20572 1.17421 0.81417 0.72821 0.63302 0.86442 0.90372 0.93659 0.07877 0.15860 0.20596 1.17461 0.81397 0.81190 0.20913 0.82633 0.87906 0.74927 0.11365 0.09448 0.14941 0.51449 0.21715 0.51491 0.23282 0.51676 0.25810 0.51141 0.24270 0.52036 0.22002 0.52077 0.21892 0.51507 0.20120 0.52710 0.25532 0.51565 0.26181 0.51672 0.26790 0.51848 0.22197 0.51908 0.26633 0.51887 0.28389 0.52170 0.26070 0.51839 0.28406 0.52231 0.28465 0.51917 0.28083 0.51923 0.28562 0.52161 0.23389 0.51785 0.28241 0.51484 0.24852 0.49849 0.16394 0.51777 0.26150 0.51581 0.25940 0.51590 0.26334 0.51542 0.27210 0.51558 0.27629 0.51133 0.23555 0.51161 0.24913 0.47840 0.14456 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 54 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.172703 -0.429202 -0.395407 -0.225994 -0.192134 -0.269832 -0.547618 0.062029 -0.188499 -0.210698 -0.337030 -0.172956 -0.457399 -0.232407 -0.378365 -0.155233 -0.354224 -0.370012 -0.223275 -0.462217 -0.372030 -0.695636 -0.497666 0.178181 0.268362 0.252271 0.225142 0.245892 0.259622 0.260311 0.283721 0.217577 0.222540 0.215384 0.259548 0.214586 0.197238 0.217602 0.197557 0.193048 0.200004 0.195143 0.244507 0.199740 0.236631 0.337572 0.220730 0.224789 0.220760 0.212483 0.208137 0.253121 0.239262 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0.19114 0.20088 0.20250 1.17424 0.81418 0.72669 0.64929 0.85927 0.89473 0.93382 0.07458 0.15703 0.21494 1.17473 0.81398 0.81310 0.23972 0.83419 0.86733 0.70623 0.09099 0.08587 0.18121 0.51018 0.23669 0.50964 0.24746 0.51293 0.26622 0.50622 0.24815 0.51282 0.23127 0.51428 0.23374 0.50923 0.22128 0.51818 0.27916 0.51091 0.26777 0.51266 0.27998 0.51256 0.23720 0.51345 0.27682 0.51369 0.29862 0.51481 0.27219 0.51294 0.29485 0.51522 0.29818 0.51376 0.29295 0.51377 0.29628 0.51510 0.25565 0.51340 0.28848 0.50905 0.25449 0.48958 0.17533 0.51478 0.26812 0.51121 0.26533 0.51120 0.27088 0.51075 0.27856 0.51080 0.28095 0.50513 0.23570 0.50597 0.24582 0.47312 0.15096 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 54 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.194321 -0.445948 -0.415481 -0.237731 -0.188614 -0.262466 -0.533279 0.075502 -0.186213 -0.206313 -0.307221 -0.157616 -0.433361 -0.218999 -0.362661 -0.151808 -0.354725 -0.345949 -0.199836 -0.467499 -0.359943 -0.693028 -0.498771 0.192655 0.253137 0.242908 0.220851 0.245634 0.255910 0.251981 0.269493 0.202654 0.221319 0.207364 0.250242 0.209734 0.187694 0.213001 0.192214 0.186599 0.193296 0.189954 0.229249 0.198119 0.236463 0.335086 0.217100 0.223459 0.217918 0.210693 0.208243 0.259175 0.248213 0.375923 0.00000 2.69694629e-01 9.47666782e-01 -7.52188346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6855 2.4087 -1.9119 3.1507 -144.6201 -163.1641 -149.2896 -7.4178 18.4277 13.5148 7.7379 -10.8062 3.0683 -7.4178 18.4277 13.5148 135.3882 -5.8348 -18.9043 -2.3789 44.5925 -65.6365 -5.3580 -21.4626 -3.8839 -33.9012 -7256.5017 -4819.3160 -2262.2401 -512.2676 460.9639 -161.6693 6.1857 135.1696 -70.3946 -2491.0759 -1741.8116 -1285.1552 54.2437 155.4796 -131.1246 0 -1079.5645018 3.672E-9 1.095E-5 5.7529139,-8.0341369,2.281223,-5.5149159,13.7005457,10.0479389 C01 [X(C20H30O4)] 0.2696946 0.9476668 -0.7521883 @ -0.000005949 0.000006903 -0.000006979 0.000015133 -0.000007506 -0.000008564 0.000014421 0.000009855 0.000003363 0.000008115 0.000045912 -0.000002323 -0.000005964 0.000001320 0.000006505 -0.000002659 -0.000007975 -0.000011516 -0.000010074 0.000017858 -0.000012536 0.000018807 -0.000011790 0.000019512 0.000003227 0.000011117 0.000001291 0.000016521 0.000001172 -0.000000960 -0.000009464 0.000001983 -0.000019922 -0.000004467 -0.000012490 0.000002668 0.000000846 0.000005458 0.000001612 -0.000013325 0.000007615 0.000002899 0.000009406 -0.000007898 0.000012232 -0.000008490 -0.000011371 -0.000003655 -0.000002003 -0.000000821 0.000010013 0.000004855 -0.000012045 -0.000012967 -0.000008176 0.000003506 0.000003056 -0.000001023 0.000004722 -0.000004770 0.000021164 -0.000009977 0.000002655 -0.000005255 0.000008109 -0.000003172 -0.000025496 0.000016135 -0.000003675 -0.000018979 -0.000091269 0.000020135 0.000000253 0.000003877 -0.000003674 0.000003042 0.000006306 -0.000003435 -0.000003348 -0.000006872 -0.000001596 0.000000310 -0.000003045 0.000004690 0.000002458 -0.000003890 -0.000009661 -0.000005124 0.000004204 -0.000001927 -0.000005816 0.000004643 -0.000008083 0.000003436 -0.000002287 0.000001026 0.000002623 0.000005654 -0.000004048 0.000006813 0.000000205 0.000001723 0.000006828 0.000004654 -0.000007604 0.000006745 -0.000004495 -0.000003183 -0.000001710 0.000000594 0.000001487 0.000002514 0.000004035 0.000003016 0.000005284 0.000003430 -0.000001870 -0.000005413 0.000003115 -0.000001489 0.000000091 0.000000288 0.000003306 -0.000003615 0.000004150 0.000001803 0.000002963 -0.000002499 -0.000001383 -0.000005436 0.000002209 0.000005709 -0.000003883 -0.000005877 0.000006473 -0.000001715 0.000007258 -0.000002627 -0.000004285 0.000003164 0.000006537 -0.000004034 0.000000339 -0.000002615 -0.000002289 -0.000000297 0.000005766 -0.000000670 0.000001085 -0.000000564 -0.000004503 -0.000001552 0.000000449 0.000006303 0.000001105 0.000005709 0.000007259 0.000001379 0.000002634 0.000003750 0.000000598 0.000008528 304.2115999999998 AuxInfo=1/0/N:22,18,17,19,20,15,16,21,13,7,23,10,9,14,11,6,12,5,8,24,2,1,3,4/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.3,20.3,22.1,24.1/rA:54O1OOO1CCCC3C3C3C3CCC3CC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s8s9;s2;s12;s10s12;s13;s7;s15;s17;s16;s19;s20;s18;s21;s3s4s23;s5;s6;s7;s7;s9;s10;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000004953 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:22,18,17,19,20,15,16,21,13,7,23,10,9,14,11,6,12,5,8,24,2,1,3,4/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.3,20.3,22.1,24.1/rA:54O1OOO1CCCC3C3C3C3CCC3CC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s8s9;s2;s12;s10s12;s13;s7;s15;s17;s16;s19;s20;s18;s21;s3s4s23;s5;s6;s7;s7;s9;s10;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14935.inp" -scrdir="/scratch/" chk=000004953-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 000004953 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000187 0.000048 0.095138 0.023447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2031.4252225600 300 696 300 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C20H30O4 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 0 304.2115999999998 AuxInfo=1/0/N:22,18,17,19,20,15,16,21,13,7,23,10,9,14,11,6,12,5,8,24,2,1,3,4/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.3,20.3,22.1,24.1/rA:54O1OOO1CCCC3C3C3C3CCC3CC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s8s9;s2;s12;s10s12;s13;s7;s15;s17;s16;s19;s20;s18;s21;s3s4s23;s5;s6;s7;s7;s9;s10;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s20;s2;s21;s21;s22;s22;s22;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2041962 0.1226323 0.1010141 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= 20910 NPrTT= 104790 LenC2= 17648 LenP2D= 53263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.39D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 280 281 281 281 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1078.98780915566 -1079.17996023131 -0.192151075645 -1079.30599443025 -0.126034198944 -1078.16141934032 1.144575089934 -1079.46053429737 -1.299114957052 -1079.53526127445 -0.074726977084 -1079.55886495447 -0.023603680014 -1079.56400804908 -0.005143094609 -1079.56448480609 -0.000476757010 -1079.56452476432 -0.000039958237 -1079.56445190356 0.000072860759 -1079.56445561972 -0.000003716158 -1079.56445404551 0.000001574215 -1079.56445775664 -0.000003711136 -1079.56445780436 -0.000000047716 -1079.56445780680 -0.000000002438 -1079.56445780711 -0.000000000312 -1079.56445780716 -0.000000000055 -1079.56445781 18 1.074063048593e+03 -6.578607017443e+03 2.393554288483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 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= 720000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.50D+02 6.97D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.08D+02 2.83D+00. 162 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 2.69D-01 4.58D-02. 162 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.32D-04 9.13D-04. 77 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 9.16D-09 5.50D-06. 4 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 7.97D-13 1.03D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 7.17D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 732 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.180 -24.043 212.532 -13.981 14.582 207.469 432.372 -49.325 358.926 -67.821 43.115 382.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8955.800S 2017-04-14T17:11:10.000+02:00 -18.81522 -18.77338 -18.76154 -18.75564 -10.04384 -9.98738 -9.95698 -9.94080 -9.93148 -9.92385 -9.92271 -9.92236 -9.92117 -9.91351 -9.90676 -9.90598 -9.90279 -9.90169 -9.89927 -9.89558 -9.89450 -9.89291 -9.89161 -9.88270 -1.02154 -0.94897 -0.94156 -0.92632 -0.79689 -0.74518 -0.74030 -0.72447 -0.72087 -0.69323 -0.68774 -0.65405 -0.64249 -0.62011 -0.60012 -0.57786 -0.56483 -0.53662 -0.52404 -0.52334 -0.51511 -0.50365 -0.49824 -0.48308 -0.45869 -0.45757 -0.44292 -0.43396 -0.43259 -0.42258 -0.41948 -0.41194 -0.40024 -0.39827 -0.38625 -0.38467 -0.38182 -0.36940 -0.36612 -0.35988 -0.35646 -0.35337 -0.34728 -0.34425 -0.34338 -0.33685 -0.33400 -0.32923 -0.32832 -0.32556 -0.31290 -0.30742 -0.30274 -0.30085 -0.29805 -0.29410 -0.28548 -0.28113 -0.28067 -0.27628 -0.27303 -0.25406 -0.24511 -0.23947 -0.22294 -0.21354 -0.20011 -0.09832 -0.05708 -0.04461 -0.02025 0.00331 0.03363 0.04824 0.05016 0.06350 0.07600 0.08040 0.08475 0.09145 0.09244 0.10482 0.10834 0.10974 0.11240 0.11768 0.12228 0.12843 0.13040 0.13178 0.13520 0.14020 0.14251 0.14696 0.14904 0.15340 0.15995 0.16111 0.16258 0.16735 0.16860 0.17729 0.17970 0.18326 0.18474 0.19062 0.19240 0.19513 0.20044 0.20428 0.20857 0.21124 0.21504 0.21874 0.22442 0.22575 0.22845 0.24142 0.24839 0.25496 0.25695 0.26242 0.27089 0.27343 0.27625 0.28060 0.28672 0.29740 0.30234 0.30429 0.30978 0.31243 0.31671 0.31848 0.32786 0.33228 0.33386 0.34415 0.34545 0.35398 0.35682 0.36132 0.36292 0.37097 0.37826 0.38031 0.38534 0.39364 0.39607 0.39880 0.40540 0.40665 0.41199 0.42039 0.42831 0.43399 0.44252 0.44553 0.45228 0.46173 0.46518 0.46927 0.47634 0.47871 0.48790 0.48941 0.49653 0.50099 0.50768 0.51264 0.52363 0.54283 0.55389 0.55738 0.56375 0.56963 0.58235 0.58717 0.60034 0.60255 0.61321 0.62267 0.64041 0.65179 0.65540 0.67177 0.68685 0.69527 0.70803 0.72204 0.73624 0.74990 0.76973 0.78137 0.79431 0.79855 0.81263 0.81570 0.83700 0.84781 0.85960 0.86424 0.87531 0.89190 0.90052 0.90701 0.91799 0.93537 0.93761 0.94828 0.95944 0.98002 0.98344 1.00416 1.01254 1.02248 1.03139 1.04220 1.04762 1.06298 1.07616 1.08429 1.08576 1.10184 1.10972 1.12729 1.13477 1.14605 1.15841 1.16218 1.18497 1.19143 1.20348 1.22148 1.24567 1.26310 1.26975 1.29422 1.31470 1.32494 1.34391 1.38810 1.39558 1.40411 1.43568 1.44653 1.45856 1.46611 1.56980 1.68982 1.69495 1.72538 22.33182 22.36779 22.41679 22.45273 22.50034 22.51023 22.54971 22.56361 22.58798 22.61393 22.63594 22.64859 22.65947 22.66902 22.67380 22.67942 22.68280 22.68927 22.73656 22.74493 41.44859 41.51685 41.52619 41.55157 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 54 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.194300 -0.445946 -0.415473 -0.237730 -0.188564 -0.262122 -0.533344 0.075409 -0.186277 -0.206398 -0.307256 -0.157655 -0.433267 -0.219013 -0.362911 -0.151473 -0.354551 -0.346020 -0.199870 -0.467643 -0.360073 -0.692982 -0.498606 0.192616 0.253110 0.242816 0.220829 0.245631 0.255920 0.251954 0.269518 0.202656 0.221322 0.207369 0.250231 0.209797 0.187738 0.212816 0.192189 0.186562 0.193302 0.189966 0.229265 0.198150 0.236504 0.335094 0.217120 0.223504 0.217911 0.210681 0.208231 0.259151 0.248183 0.375925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.194300 -0.110851 -0.039548 -0.237730 0.064547 -0.019307 -0.066883 0.075409 0.069643 0.045556 -0.037737 0.045002 -0.004575 0.031218 0.034624 0.061343 0.024200 0.037248 0.029395 -0.032989 0.080551 -0.056158 0.008727 0.192616 0.00000 -3.29858556e-01 8.59572687e-01 8.30106857e-01 2.71180261e+02 -2.40426164e+01 2.12531948e+02 -1.39809645e+01 1.45815415e+01 2.07468827e+02 -10.3062 -8.3180 -0.0003 0.0008 0.0009 2.9883 10.6031 13.5452 16.1889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5494 12.8452 14.1681 20.3385 27.6532 34.5544 39.3676 52.5789 67.9321 75.4250 87.5838 92.5555 100.4633 110.3219 125.0450 133.1829 162.7110 181.8520 194.2965 213.5147 229.7566 243.1290 246.1497 260.0365 277.0491 291.0415 311.3282 342.6546 352.7099 355.7651 372.1459 392.4613 448.1644 452.3430 469.6810 498.2483 510.1016 525.5480 533.4243 564.5388 588.6779 603.0033 645.9560 666.7556 724.6989 737.9358 741.8074 762.6237 779.0532 805.6588 827.4203 830.8404 849.1572 860.9630 864.9521 879.0406 889.3895 914.1996 940.7779 951.8872 961.3737 970.9878 980.2448 984.1444 992.7451 1003.3156 1015.3617 1024.4060 1039.0094 1039.1353 1055.8027 1064.9959 1070.1080 1080.2115 1097.4332 1102.8880 1107.1449 1113.6151 1122.5397 1142.5396 1153.6687 1169.3538 1175.7172 1198.1909 1204.6492 1205.7657 1212.0214 1223.2945 1242.2996 1251.0723 1253.8809 1265.1946 1266.5359 1275.7902 1280.5582 1283.2121 1287.2354 1292.6282 1294.0822 1298.0418 1301.1204 1315.7353 1326.9897 1333.7519 1334.7209 1349.3489 1353.8989 1356.3197 1363.8818 1370.5353 1389.9757 1432.4774 1454.1040 1459.4989 1461.6561 1464.5552 1467.1561 1470.2072 1477.4583 1477.6556 1487.8120 1583.7422 1628.0232 1666.5055 1667.4811 1684.4677 2952.4213 2957.8305 2960.5331 2967.0865 2970.1936 2970.6749 2972.6586 2974.6280 2982.9996 2983.2518 2989.2442 2992.0691 2998.1157 3009.4821 3022.4291 3031.5792 3032.4180 3044.5520 3046.1215 3058.2774 3061.2103 3066.0622 3068.7300 3072.3094 3072.6681 3087.2635 3146.6143 3192.2612 3510.5820 3549.6267 4.8650 4.0983 4.9010 5.7580 6.3991 5.0180 4.2899 3.8058 3.2254 2.2558 3.2875 3.6389 3.7623 3.4460 2.5978 3.5714 2.8975 2.4554 2.2413 3.0810 1.2729 2.5395 3.0121 3.0027 3.3856 3.1495 3.2980 1.4610 2.1631 2.7955 2.2906 2.5128 4.0878 2.9561 3.6104 1.9837 3.5443 2.5880 3.3249 3.3428 3.4340 4.0684 1.3428 3.7693 1.1219 3.5222 1.6404 1.3180 1.8026 1.7477 1.7908 1.9269 1.8393 1.9709 2.6179 2.4570 2.0630 1.9254 2.0802 2.7513 1.5392 1.2740 1.3064 1.3166 1.7225 2.5534 3.0036 2.3210 2.0267 2.0159 2.3458 2.1092 2.3961 1.7271 2.2284 2.1304 2.0031 1.5950 2.3182 1.6748 1.5963 2.7349 1.3676 1.4317 1.3020 1.2859 1.4323 1.2816 1.6384 1.4270 1.4371 1.2541 1.3578 1.2933 1.2354 1.2225 1.2080 1.1266 1.2954 1.2887 1.2662 1.2201 1.6761 1.3714 1.4436 1.4297 1.4876 1.5899 1.8062 1.6025 1.2170 1.0889 1.0809 1.0932 1.0729 1.0880 1.0728 1.0988 1.0686 1.0424 1.0844 6.7293 11.5624 7.9971 6.7199 6.5449 1.0648 1.0616 1.0753 1.0603 1.0597 1.0586 1.0361 1.0831 1.0821 1.0647 1.0608 1.0953 1.0614 1.1007 1.0997 1.0992 1.1039 1.0984 1.1017 1.0961 1.0989 1.0916 1.1006 1.0903 1.0993 1.0891 1.0898 1.1048 1.0639 1.0661 0.0003 0.0004 0.0006 0.0014 0.0029 0.0035 0.0039 0.0062 0.0088 0.0076 0.0149 0.0184 0.0224 0.0247 0.0239 0.0373 0.0452 0.0478 0.0499 0.0828 0.0396 0.0884 0.1075 0.1196 0.1531 0.1572 0.1883 0.1011 0.1586 0.2085 0.1869 0.2280 0.4837 0.3564 0.4693 0.2901 0.5434 0.4212 0.5574 0.6277 0.7011 0.8716 0.3301 0.9873 0.3471 1.1301 0.5318 0.4516 0.6446 0.6684 0.7224 0.7837 0.7814 0.8608 1.1539 1.1186 0.9615 0.9481 1.0848 1.4688 0.8382 0.7077 0.7396 0.7513 1.0002 1.5144 1.8244 1.4350 1.2891 1.2825 1.5407 1.4095 1.6166 1.1874 1.5813 1.5268 1.4467 1.1654 1.7211 1.2881 1.2518 2.2034 1.1138 1.2110 1.1133 1.1015 1.2396 1.1300 1.4898 1.3159 1.3312 1.1828 1.2833 1.2402 1.1936 1.1861 1.1793 1.1091 1.2781 1.2794 1.2629 1.2444 1.7389 1.4373 1.5153 1.5337 1.6066 1.7232 1.9796 1.7735 1.3854 1.3165 1.3466 1.3720 1.3505 1.3750 1.3605 1.3993 1.3743 1.3410 1.4143 9.9446 18.0558 13.0856 11.0086 10.9416 5.4685 5.4722 5.5530 5.4997 5.5082 5.5040 5.3942 5.6464 5.6734 5.5829 5.5848 5.7774 5.6210 5.8735 5.9186 5.9520 5.9806 5.9986 6.0227 6.0401 6.0671 6.0463 6.1066 6.0635 6.1149 6.1161 6.3576 6.6331 7.7255 7.9145 0.1160 0.7726 0.5353 0.3098 0.9822 0.4317 0.2009 3.0323 2.0932 0.5121 0.0876 1.0977 1.2630 0.2757 0.4265 0.9533 2.3611 0.2890 0.2763 1.9503 0.5542 1.8779 4.4955 2.3380 3.8419 2.4123 5.7865 95.2662 47.6494 3.7972 9.0864 0.9334 5.6904 9.1550 27.2057 32.3444 8.1181 4.1690 6.9728 7.3144 6.0009 10.5786 130.9735 4.6115 12.3213 4.7566 14.4635 1.8360 8.5393 26.7509 2.1492 9.0483 2.9635 5.1768 8.9887 15.2243 19.2234 2.4612 57.8082 44.4903 30.7571 26.7809 39.7792 6.6473 43.7748 10.7045 55.6239 19.4573 105.5647 116.6838 17.5526 0.6585 0.6757 38.7080 3.9830 6.7627 6.3680 9.3546 6.9540 14.4478 15.5950 66.9569 9.6064 0.4555 11.3634 5.3437 4.3203 9.0097 5.9423 5.4563 5.9912 1.0342 17.8985 0.0343 1.8235 2.7904 2.2122 6.2963 1.8901 7.2016 0.6140 15.5600 10.0941 0.7819 0.3767 13.2656 0.6845 2.6434 56.2708 20.0817 11.4708 33.0871 4.8096 12.2766 2.8903 4.6170 1.0538 15.0264 3.2858 11.9843 16.2668 23.4301 270.2757 180.0543 14.0041 0.0279 8.2607 1.1396 16.8163 103.9221 12.7694 24.0324 42.9083 3.4568 8.2174 39.0066 27.0092 4.3487 20.5243 3.9800 4.3472 8.9134 71.0250 13.6509 70.9220 20.0871 13.3902 14.2098 85.7773 76.6411 48.0729 27.0985 7.1757 11.3395 22.9128 5.2387 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 -0.01 0.07 0.00 0.04 0.05 0.17 -0.10 -0.04 0.11 -0.12 0.03 0.00 0.01 0.06 0.01 0.01 0.03 0.00 0.03 0.04 0.01 -0.01 0.08 0.04 -0.01 0.03 0.00 0.01 0.06 0.04 -0.02 0.02 -0.02 0.03 -0.01 -0.05 0.08 0.04 -0.01 0.04 -0.07 -0.09 0.09 0.03 0.00 0.02 -0.12 -0.10 0.02 -0.18 -0.16 0.03 0.03 0.01 0.02 0.03 0.02 0.01 0.01 0.01 0.00 -0.22 -0.17 -0.04 0.04 0.06 -0.02 0.01 0.11 -0.08 0.02 0.00 0.01 0.08 0.00 0.04 0.03 0.01 0.04 0.02 -0.02 0.03 0.10 0.06 -0.02 0.01 0.02 -0.01 0.07 0.05 -0.04 -0.01 -0.01 0.00 -0.01 -0.04 0.06 0.02 -0.05 0.13 0.06 -0.02 0.06 -0.07 -0.10 0.10 -0.09 -0.11 0.13 0.04 0.00 0.02 -0.12 -0.09 -0.01 -0.11 -0.08 -0.01 -0.19 -0.18 0.06 -0.17 -0.17 0.06 0.02 0.01 0.02 0.05 0.03 0.02 0.03 0.03 -0.01 0.09 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