++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD-2002 - MACROMOLECULAR DIRECT METHODS - WinGX VERSION + + Copyright (C) George M. Sheldrick 2000-2 + + 2009src1136 started at 13:40:20 on 26 Nov 2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2009src1136 in P1 CELL 0.71073 8.8505 16.2148 16.5501 96.967 93.664 90.307 ZERR 1.00 0.0002 0.0005 0.0004 0.001 0.002 0.002 LATT -1 SFAC C H O S UNIT 37 26 12 24 NTRY 100 FIND 96 100 SKIP 0.50 WEED 0.30 PLOP 120 180 MIND 1.00 2.20 HKLF 4 36398 reflections read, of which 0 rejected 10724 unique data; R(int) = 0.053; R(sigma) = 0.077; Mean|E^2-1| = 1.031 Friedel opposites merged E > 1.0 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.5 N 2322 1915 1618 1401 1203 1028 899 782 685 603 554 294 ============================================================================= SHEL dmax 999.99 dmin 0.00 MIND mdis 1.000 mdeq 2.200 FRES res 3.0 SEED nrand 0 FIND na 96 ncy 100 TANG ftan 0.900 fex 0.400 NTPR ntpr 100 SKIP min2 0.5 ESEL Emin 1.200 dlim 1.000 WEED fro 0.300 TEST CCmin 45.00 delCC 1.00 PLOP maxats 120 180 CCWT g 0.100 KEEP nh 0 PREJ maxb 3 dsp -0.010 mf 1 NTRY ntry 100 ============================================================================= 685 E > 1.200, average of 89.3 TPR for each phase, = 0.789 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Fourier grid = 64 x 64 x 66 -0.016 <= z <= 1.016 ----------------------------------------------------------------------------- Try 1:20/t Peaks 99 81 78 75 60 57 56 55 55 54 53 52 51 51 49 49 48 48 47 47 R = 0.408, Min.fun. = 0.418, = 0.559, Ra = 0.250 Try 1:40/t Peaks 99 84 76 70 62 58 55 51 48 45 45 42 42 41 41 40 38 38 38 38 R = 0.442, Min.fun. = 0.407, = 0.559, Ra = 0.255 Try 1:60/t Peaks 99 91 74 73 69 66 66 65 65 63 60 57 54 52 51 50 49 46 46 44 R = 0.459, Min.fun. = 0.427, = 0.536, Ra = 0.271 Try 1:80/t Peaks 99 90 87 74 73 66 63 63 63 62 62 61 60 59 58 55 55 55 54 52 R = 0.427, Min.fun. = 0.449, = 0.538, Ra = 0.286 Try 1:100 Peaks 99 97 97 95 95 93 88 87 87 86 85 85 84 84 84 84 84 83 83 82 R = 0.344, Min.fun. = 0.505, = 0.555, Ra = 0.272 Try 1, CC All/Weak 80.68 / 73.44, best 80.68 / 73.44, best final CC 0.00 Peaklist optimization cycle 1 CC = 83.21 % BG = 0.234 for 84 atoms Peaks: 99 95 -94 92 92 91 90 89 89 -88 88 -88 87 86 85 -82 81 81 81 -80 80 Fragments: 7 7 6 6 4 4 4 4 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.92 % BG = 0.298 for 92 atoms Peaks: 99 91 -90 88 87 87 87 85 85 82 80 -80 78 78 78 77 76 76 76 76 74 73 Fragments: 8 7 7 6 5 4 4 4 3 3 3 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 2:20/t Peaks 99 94 92 90 87 76 75 75 74 72 69 68 66 64 63 61 60 60 60 59 R = 0.399, Min.fun. = 0.442, = 0.569, Ra = 0.264 Try 2:40/t Peaks 99 86 85 82 80 80 80 73 68 67 67 66 65 63 63 62 61 61 58 57 R = 0.385, Min.fun. = 0.440, = 0.564, Ra = 0.267 Try 2:60/t Peaks 99 88 75 68 66 65 65 63 63 61 57 57 55 55 53 53 51 50 50 50 R = 0.409, Min.fun. = 0.467, = 0.551, Ra = 0.267 Try 2:80/t Peaks 99 95 67 67 64 57 54 49 49 48 48 48 47 46 45 43 43 42 41 40 R = 0.426, Min.fun. = 0.411, = 0.564, Ra = 0.256 Try 2:100 Peaks 99 97 91 91 90 88 88 88 88 87 86 86 85 84 84 83 82 82 82 81 R = 0.349, Min.fun. = 0.513, = 0.576, Ra = 0.266 Try 2, CC All/Weak 81.03 / 73.98, best 81.03 / 73.98, best final CC 83.92 Peaklist optimization cycle 1 CC = 82.69 % BG = 0.228 for 85 atoms Peaks: 99 98 92 -90 89 88 88 87 87 84 84 84 83 82 82 80 -80 80 -79 -79 -77 Fragments: 7 6 6 6 4 4 3 3 3 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.50 % BG = 0.302 for 93 atoms Peaks: 99 98 94 90 89 87 86 85 82 81 -80 80 79 79 79 78 77 77 76 -76 76 75 Fragments: 8 8 6 6 6 5 4 4 4 4 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 3:20/t Peaks 99 76 66 64 62 60 57 56 56 56 56 54 53 52 52 49 49 48 46 44 R = 0.389, Min.fun. = 0.420, = 0.569, Ra = 0.250 Try 3:40/t Peaks 99 83 77 70 70 69 67 67 66 65 64 64 61 60 60 56 54 51 51 50 R = 0.367, Min.fun. = 0.425, = 0.571, Ra = 0.245 Try 3:60/t Peaks 99 98 95 87 86 85 84 77 74 72 69 67 67 67 67 67 66 65 64 60 R = 0.371, Min.fun. = 0.462, = 0.560, Ra = 0.261 Try 3:80/t Peaks 99 91 80 76 68 67 63 61 57 57 57 57 54 54 54 52 50 50 49 49 R = 0.409, Min.fun. = 0.427, = 0.555, Ra = 0.266 Try 3:100 Peaks 99 96 92 92 91 87 86 85 83 79 78 78 77 77 77 77 76 75 75 73 R = 0.347, Min.fun. = 0.479, = 0.585, Ra = 0.258 Try 3, CC All/Weak 80.38 / 73.05, best 81.03 / 73.98, best final CC 83.92 Peaklist optimization cycle 1 CC = 83.07 % BG = 0.245 for 86 atoms Peaks: 99 99 97 97 94 93 91 90 86 -85 84 83 83 83 -80 80 80 79 -79 78 78 -78 Fragments: 11 7 6 5 5 4 3 3 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.45 % BG = 0.294 for 97 atoms Peaks: 99 93 90 89 88 87 86 -82 81 -80 79 79 73 72 71 71 71 71 69 69 68 67 Fragments: 10 9 8 8 7 6 5 4 4 3 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 4:20/t Peaks 99 96 96 93 91 87 82 78 78 78 77 76 76 74 72 72 72 71 71 70 R = 0.365, Min.fun. = 0.454, = 0.572, Ra = 0.256 Try 4:40/t Peaks 99 85 85 85 83 82 73 73 73 70 68 68 68 68 67 65 64 64 64 64 R = 0.397, Min.fun. = 0.447, = 0.556, Ra = 0.260 Try 4:60/t Peaks 99 90 89 82 74 74 72 66 66 63 63 61 58 55 54 54 54 52 51 51 R = 0.403, Min.fun. = 0.438, = 0.565, Ra = 0.258 Try 4:80/t Peaks 99 84 80 79 75 74 73 69 69 68 68 67 66 66 63 62 60 57 57 54 R = 0.364, Min.fun. = 0.464, = 0.569, Ra = 0.269 Try 4:100 Peaks 99 93 90 90 90 89 89 88 88 87 87 85 83 82 81 80 80 80 80 80 R = 0.341, Min.fun. = 0.500, = 0.567, Ra = 0.275 Try 4, CC All/Weak 80.50 / 73.13, best 81.03 / 73.98, best final CC 83.92 Peaklist optimization cycle 1 CC = 83.47 % BG = 0.255 for 86 atoms Peaks: 99 97 93 91 90 89 88 88 87 86 85 84 -84 84 83 82 -82 -81 81 -79 79 79 Fragments: 11 7 6 6 5 4 4 4 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.17 % BG = 0.313 for 94 atoms Peaks: 99 93 91 91 89 88 88 -87 86 86 84 83 83 83 81 80 80 79 78 75 73 73 73 Fragments: 8 7 6 6 5 5 5 5 4 4 4 3 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 5:20/t Peaks 99 99 77 69 66 65 63 56 55 54 53 52 52 50 49 47 46 46 46 45 R = 0.484, Min.fun. = 0.437, = 0.534, Ra = 0.266 Try 5:40/t Peaks 99 98 87 83 82 82 81 78 78 77 76 74 71 68 66 65 65 64 63 61 R = 0.344, Min.fun. = 0.468, = 0.574, Ra = 0.260 Try 5:60/t Peaks 99 89 85 85 84 83 82 77 75 74 73 72 71 68 67 66 66 64 63 63 R = 0.356, Min.fun. = 0.490, = 0.557, Ra = 0.274 Try 5:80/t Peaks 99 83 65 64 55 55 54 49 47 46 45 44 43 42 40 40 40 39 39 39 R = 0.409, Min.fun. = 0.417, = 0.563, Ra = 0.266 Try 5:100 Peaks 99 97 96 96 95 93 93 90 90 89 87 87 86 86 86 85 85 84 83 83 R = 0.353, Min.fun. = 0.521, = 0.576, Ra = 0.275 Try 5, CC All/Weak 81.12 / 74.29, best 81.12 / 74.29, best final CC 84.17 Peaklist optimization cycle 1 CC = 82.72 % BG = 0.225 for 84 atoms Peaks: 99 95 94 92 -91 90 90 -87 85 85 -85 84 -83 83 83 81 81 81 81 -79 79 Fragments: 6 5 5 5 4 4 3 3 3 3 3 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.80 % BG = 0.299 for 96 atoms Peaks: 99 90 87 87 86 84 83 83 83 82 82 -82 81 80 -78 77 76 76 74 73 72 71 Fragments: 13 7 6 6 6 5 5 3 3 3 3 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 6:20/t Peaks 99 95 76 69 56 45 45 45 44 44 43 42 41 41 40 38 37 36 36 35 R = 0.457, Min.fun. = 0.381, = 0.570, Ra = 0.283 Try 6:40/t Peaks 99 97 95 90 87 86 82 80 78 78 76 76 75 72 72 71 71 70 70 69 R = 0.356, Min.fun. = 0.488, = 0.562, Ra = 0.270 Try 6:60/t Peaks 99 79 76 74 72 71 69 68 64 62 62 60 58 56 56 55 54 54 53 53 R = 0.412, Min.fun. = 0.442, = 0.527, Ra = 0.257 Try 6:80/t Peaks 99 83 80 78 77 65 63 62 56 56 54 53 53 52 51 51 48 48 48 47 R = 0.415, Min.fun. = 0.431, = 0.561, Ra = 0.249 Try 6:100 Peaks 99 99 98 96 95 95 89 88 88 88 87 84 84 81 81 81 80 80 80 78 R = 0.356, Min.fun. = 0.487, = 0.578, Ra = 0.263 Try 6, CC All/Weak 80.29 / 72.91, best 81.12 / 74.29, best final CC 84.17 Peaklist optimization cycle 1 CC = 83.34 % BG = 0.275 for 89 atoms Peaks: 99 96 95 93 90 87 84 84 -82 82 -81 81 81 80 80 80 -80 80 -79 78 77 77 Fragments: 10 9 7 6 6 6 4 4 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.95 % BG = 0.311 for 96 atoms Peaks: 99 94 93 89 87 84 83 82 82 82 78 78 77 75 74 74 73 73 72 71 70 70 70 Fragments: 15 7 7 6 6 4 4 4 4 3 3 3 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 7:20/t Peaks 99 98 71 64 60 57 53 50 49 49 47 46 45 43 42 42 41 39 39 38 R = 0.465, Min.fun. = 0.404, = 0.535, Ra = 0.263 Try 7:40/t Peaks 99 91 89 74 73 68 67 65 64 63 61 56 55 55 55 54 54 52 51 51 R = 0.386, Min.fun. = 0.428, = 0.575, Ra = 0.252 Try 7:60/t Peaks 99 92 89 85 84 78 77 76 74 73 68 66 60 59 58 57 55 54 54 54 R = 0.411, Min.fun. = 0.461, = 0.565, Ra = 0.259 Try 7:80/t Peaks 99 88 83 76 73 72 72 69 69 67 65 64 63 62 61 60 57 56 56 55 R = 0.381, Min.fun. = 0.457, = 0.567, Ra = 0.265 Try 7:100 Peaks 99 99 97 96 94 93 92 92 91 90 89 88 88 87 86 86 86 84 84 84 R = 0.350, Min.fun. = 0.550, = 0.568, Ra = 0.284 Try 7, CC All/Weak 80.99 / 74.08, best 81.12 / 74.29, best final CC 84.17 Peaklist optimization cycle 1 CC = 82.50 % BG = 0.237 for 85 atoms Peaks: 99 98 97 95 -94 94 91 91 89 89 -88 88 -87 -86 85 85 83 82 81 81 80 Fragments: 10 10 7 7 4 4 3 3 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.26 % BG = 0.276 for 94 atoms Peaks: 99 95 93 89 89 83 -83 82 81 80 -80 80 79 77 76 74 74 74 74 72 -71 70 Fragments: 9 9 8 6 6 5 5 5 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 8:20/t Peaks 99 88 85 76 76 75 74 72 71 71 69 68 66 66 64 63 63 62 61 61 R = 0.393, Min.fun. = 0.453, = 0.556, Ra = 0.259 Try 8:40/t Peaks 99 89 87 72 72 66 64 64 62 61 60 59 59 57 56 55 53 53 52 51 R = 0.412, Min.fun. = 0.402, = 0.564, Ra = 0.248 Try 8:60/t Peaks 99 96 91 80 77 77 77 71 70 68 66 63 59 57 57 53 53 51 48 47 R = 0.392, Min.fun. = 0.427, = 0.558, Ra = 0.251 Try 8:80/t Peaks 99 88 85 80 79 75 74 73 70 69 68 68 66 66 65 63 63 63 62 60 R = 0.381, Min.fun. = 0.469, = 0.564, Ra = 0.270 Try 8:100 Peaks 99 97 94 88 85 84 83 83 83 81 77 76 75 75 75 74 74 73 73 73 R = 0.359, Min.fun. = 0.496, = 0.580, Ra = 0.261 Try 8, CC All/Weak 79.77 / 72.17, best 81.12 / 74.29, best final CC 84.17 ----------------------------------------------------------------------------- Try 9:20/t Peaks 99 70 70 70 69 57 55 54 50 50 48 46 44 44 42 42 42 42 42 42 R = 0.442, Min.fun. = 0.409, = 0.537, Ra = 0.255 Try 9:40/t Peaks 99 99 97 94 94 93 90 90 83 82 82 76 74 74 74 73 72 71 69 68 R = 0.390, Min.fun. = 0.513, = 0.568, Ra = 0.269 Try 9:60/t Peaks 99 96 95 92 91 90 78 75 73 73 72 69 69 68 68 65 65 63 62 62 R = 0.402, Min.fun. = 0.435, = 0.547, Ra = 0.258 Try 9:80/t Peaks 99 79 77 73 73 63 62 53 49 48 45 45 44 44 43 43 42 42 42 40 R = 0.410, Min.fun. = 0.433, = 0.564, Ra = 0.269 Try 9:100 Peaks 99 99 97 97 96 95 94 93 93 93 92 91 91 91 90 90 90 90 89 88 R = 0.369, Min.fun. = 0.508, = 0.554, Ra = 0.276 Try 9, CC All/Weak 79.62 / 72.11, best 81.12 / 74.29, best final CC 84.17 ----------------------------------------------------------------------------- Try 10:20/t Peaks 99 80 71 64 60 57 56 56 56 53 51 50 49 47 47 46 46 45 45 R = 0.478, Min.fun. = 0.419, = 0.541, Ra = 0.261 Try 10:40/t Peaks 99 90 72 71 62 60 54 49 48 48 44 44 44 40 40 40 40 40 40 R = 0.412, Min.fun. = 0.424, = 0.570, Ra = 0.266 Try 10:60/t Peaks 99 79 63 62 54 54 48 46 46 43 42 42 42 42 42 41 40 40 40 R = 0.410, Min.fun. = 0.409, = 0.560, Ra = 0.254 Try 10:80/t Peaks 99 78 71 64 60 57 56 55 55 55 54 54 54 53 52 52 52 50 49 R = 0.415, Min.fun. = 0.454, = 0.530, Ra = 0.263 Try 10:100 Peaks 99 97 97 96 96 95 94 93 93 93 93 92 92 92 92 92 90 90 89 88 R = 0.342, Min.fun. = 0.502, = 0.562, Ra = 0.267 Try 10, CC All/Weak 80.73 / 73.48, best 81.12 / 74.29, best final CC 84.17 Peaklist optimization cycle 1 CC = 82.98 % BG = 0.261 for 87 atoms Peaks: -99 95 95 92 92 92 91 90 90 89 89 -89 89 -88 87 87 -84 -84 83 83 82 Fragments: 8 7 6 6 5 4 4 3 3 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.49 % BG = 0.301 for 101 atoms Peaks: 99 97 95 -95 90 88 85 83 82 80 80 79 77 76 75 74 74 74 72 71 70 70 69 Fragments: 13 10 8 8 7 6 5 5 5 4 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 11:20/t Peaks 99 87 81 81 81 80 75 74 74 72 70 70 69 67 65 64 63 61 61 R = 0.404, Min.fun. = 0.450, = 0.558, Ra = 0.249 Try 11:40/t Peaks 99 82 82 75 63 58 54 53 52 52 51 50 49 48 48 47 47 46 45 R = 0.428, Min.fun. = 0.438, = 0.557, Ra = 0.252 Try 11:60/t Peaks 99 91 85 85 85 84 82 79 77 77 75 73 72 70 68 67 66 66 66 R = 0.397, Min.fun. = 0.514, = 0.564, Ra = 0.271 Try 11:80/t Peaks 99 85 80 76 74 73 71 66 64 64 62 61 61 60 59 58 57 57 55 R = 0.379, Min.fun. = 0.501, = 0.569, Ra = 0.279 Try 11:100 Peaks 99 98 97 96 95 94 92 90 90 87 87 87 86 85 85 85 85 84 81 80 R = 0.348, Min.fun. = 0.493, = 0.581, Ra = 0.261 Try 11, CC All/Weak 80.30 / 72.90, best 81.12 / 74.29, best final CC 84.17 Peaklist optimization cycle 1 CC = 83.16 % BG = 0.307 for 92 atoms Peaks: 99 98 97 96 95 93 93 90 90 88 88 88 86 -86 85 85 84 84 84 84 84 -80 Fragments: 8 7 6 6 5 4 4 4 3 3 3 3 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.08 % BG = 0.293 for 94 atoms Peaks: 99 97 95 93 89 87 85 -85 82 82 80 80 79 78 78 78 76 76 74 70 69 69 69 Fragments: 14 13 8 7 7 4 3 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 12:20/t Peaks 99 79 73 60 57 53 47 44 43 41 39 36 36 35 34 33 33 31 31 R = 0.461, Min.fun. = 0.323, = 0.588, Ra = 0.257 Try 12:40/t Peaks 99 78 75 65 64 56 55 54 50 50 48 48 48 47 46 45 43 43 42 R = 0.400, Min.fun. = 0.432, = 0.569, Ra = 0.255 Try 12:60/t Peaks 99 99 95 95 94 94 91 89 86 85 85 84 83 83 82 80 76 76 75 R = 0.383, Min.fun. = 0.463, = 0.540, Ra = 0.263 Try 12:80/t Peaks 99 97 93 92 88 87 87 86 85 85 81 79 75 74 73 70 70 69 68 R = 0.418, Min.fun. = 0.477, = 0.534, Ra = 0.277 Try 12:100 Peaks 99 97 96 92 92 88 85 85 83 83 81 79 79 78 78 77 76 76 75 75 R = 0.358, Min.fun. = 0.497, = 0.562, Ra = 0.272 Try 12, CC All/Weak 79.90 / 72.36, best 81.12 / 74.29, best final CC 84.17 ----------------------------------------------------------------------------- Try 13:20/t Peaks 99 87 77 69 65 59 58 58 55 54 51 51 47 45 44 44 43 43 43 R = 0.436, Min.fun. = 0.377, = 0.567, Ra = 0.246 Try 13:40/t Peaks 99 92 85 84 83 79 76 76 75 75 73 72 70 70 69 68 68 67 66 R = 0.344, Min.fun. = 0.493, = 0.573, Ra = 0.268 Try 13:60/t Peaks 99 81 80 80 77 76 75 72 71 70 68 67 67 67 67 65 64 64 64 R = 0.381, Min.fun. = 0.520, = 0.559, Ra = 0.277 Try 13:80/t Peaks 99 95 84 73 71 69 68 68 67 67 63 61 61 60 59 58 56 50 49 R = 0.406, Min.fun. = 0.422, = 0.562, Ra = 0.256 Try 13:100 Peaks 99 96 94 92 92 87 86 86 86 85 85 85 83 83 80 80 80 80 79 78 R = 0.323, Min.fun. = 0.506, = 0.580, Ra = 0.270 Try 13, CC All/Weak 82.11 / 75.29, best 82.11 / 75.29, best final CC 84.17 Peaklist optimization cycle 1 CC = 83.59 % BG = 0.231 for 84 atoms Peaks: 99 98 96 95 94 94 92 91 -91 -90 89 -88 88 87 87 86 -85 84 84 83 83 Fragments: 6 6 5 5 5 5 4 3 3 3 3 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.57 % BG = 0.311 for 102 atoms Peaks: 99 97 95 92 -90 89 89 89 88 85 85 85 85 82 81 80 79 78 78 77 76 75 73 Fragments: 9 9 8 7 7 6 5 5 5 3 3 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 14:20/t Peaks 99 87 83 73 71 69 68 67 67 65 64 60 60 60 58 58 57 57 57 R = 0.356, Min.fun. = 0.452, = 0.569, Ra = 0.266 Try 14:40/t Peaks 99 82 78 75 73 71 69 68 64 62 60 59 58 57 57 56 56 55 53 R = 0.381, Min.fun. = 0.449, = 0.551, Ra = 0.265 Try 14:60/t Peaks 99 98 97 95 95 91 87 84 83 83 83 79 79 78 78 77 74 71 70 R = 0.357, Min.fun. = 0.521, = 0.567, Ra = 0.278 Try 14:80/t Peaks 99 87 78 74 69 66 65 64 58 58 56 55 54 53 53 53 51 51 50 R = 0.429, Min.fun. = 0.443, = 0.535, Ra = 0.266 Try 14:100 Peaks 99 92 92 91 90 89 88 88 87 86 85 85 85 85 83 83 82 82 81 81 R = 0.348, Min.fun. = 0.509, = 0.557, Ra = 0.270 Try 14, CC All/Weak 80.12 / 72.61, best 82.11 / 75.29, best final CC 84.17 ----------------------------------------------------------------------------- Try 15:20/t Peaks 99 90 84 83 83 82 81 80 80 74 72 70 68 64 63 62 60 59 58 R = 0.375, Min.fun. = 0.402, = 0.582, Ra = 0.237 Try 15:40/t Peaks 99 82 67 58 57 50 43 42 39 37 37 37 37 35 35 34 32 32 32 R = 0.471, Min.fun. = 0.407, = 0.549, Ra = 0.267 Try 15:60/t Peaks 99 76 65 60 58 54 53 47 46 46 46 45 44 42 42 41 41 41 41 R = 0.422, Min.fun. = 0.408, = 0.552, Ra = 0.251 Try 15:80/t Peaks 99 83 79 75 74 68 67 66 66 64 64 62 58 58 57 56 55 53 53 R = 0.419, Min.fun. = 0.412, = 0.542, Ra = 0.248 Try 15:100 Peaks 99 99 93 92 92 91 91 91 90 89 89 88 88 87 86 85 85 85 85 85 R = 0.350, Min.fun. = 0.522, = 0.570, Ra = 0.276 Try 15, CC All/Weak 80.45 / 73.13, best 82.11 / 75.29, best final CC 84.17 ----------------------------------------------------------------------------- Try 16:20/t Peaks 99 79 77 73 52 47 46 46 41 41 36 35 34 32 31 30 29 28 28 R = 0.484, Min.fun. = 0.369, = 0.557, Ra = 0.280 Try 16:40/t Peaks 99 87 71 66 64 54 49 47 46 45 45 45 43 42 41 41 41 40 40 R = 0.456, Min.fun. = 0.420, = 0.546, Ra = 0.255 Try 16:60/t Peaks 99 83 79 74 72 67 66 64 63 62 61 60 54 52 51 51 50 50 50 R = 0.382, Min.fun. = 0.404, = 0.576, Ra = 0.237 Try 16:80/t Peaks 99 89 86 85 81 79 74 74 73 71 71 70 70 69 69 68 68 67 66 R = 0.402, Min.fun. = 0.461, = 0.553, Ra = 0.261 Try 16:100 Peaks 99 95 90 89 89 88 87 87 86 85 84 83 83 83 82 82 81 81 81 81 R = 0.340, Min.fun. = 0.500, = 0.576, Ra = 0.263 Try 16, CC All/Weak 80.49 / 73.06, best 82.11 / 75.29, best final CC 84.17 ----------------------------------------------------------------------------- Try 17:20/t Peaks 99 91 91 89 87 86 85 85 78 76 76 75 75 74 67 67 67 67 66 R = 0.395, Min.fun. = 0.473, = 0.549, Ra = 0.271 Try 17:40/t Peaks 99 86 83 77 75 72 71 68 67 60 59 58 56 55 54 54 53 51 50 R = 0.393, Min.fun. = 0.421, = 0.558, Ra = 0.246 Try 17:60/t Peaks 99 78 78 76 75 73 66 65 61 61 61 60 59 58 58 57 57 55 54 R = 0.395, Min.fun. = 0.472, = 0.561, Ra = 0.261 Try 17:80/t Peaks 99 93 89 85 85 80 77 74 73 72 72 72 68 65 63 59 59 58 58 R = 0.379, Min.fun. = 0.445, = 0.564, Ra = 0.266 Try 17:100 Peaks 99 98 98 97 96 96 95 95 95 95 94 92 92 91 91 91 90 90 89 87 R = 0.325, Min.fun. = 0.518, = 0.578, Ra = 0.271 Try 17, CC All/Weak 81.92 / 75.08, best 82.11 / 75.29, best final CC 84.17 Peaklist optimization cycle 1 CC = 84.08 % BG = 0.279 for 87 atoms Peaks: 99 96 96 96 95 94 -94 93 93 91 90 89 89 89 88 88 87 87 -87 86 86 85 Fragments: 10 8 8 6 4 4 3 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.52 % BG = 0.276 for 90 atoms Peaks: 99 97 97 96 95 93 92 92 91 91 90 90 90 89 89 88 88 87 86 -85 83 -83 Fragments: 13 12 8 6 4 4 3 3 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 18:20/t Peaks 99 97 75 74 65 56 55 55 53 52 51 51 51 49 47 47 47 46 46 R = 0.442, Min.fun. = 0.434, = 0.543, Ra = 0.273 Try 18:40/t Peaks 99 89 86 86 76 73 72 70 68 64 64 63 61 61 60 60 59 58 57 R = 0.344, Min.fun. = 0.481, = 0.571, Ra = 0.267 Try 18:60/t Peaks 99 89 80 76 76 63 63 63 56 54 52 52 51 49 49 48 48 47 45 R = 0.392, Min.fun. = 0.445, = 0.567, Ra = 0.254 Try 18:80/t Peaks 99 98 96 95 90 90 87 85 84 84 83 82 81 81 80 77 76 76 76 R = 0.363, Min.fun. = 0.517, = 0.572, Ra = 0.283 Try 18:100 Peaks 99 92 90 90 90 89 89 88 88 88 88 87 86 86 85 84 83 83 82 81 R = 0.337, Min.fun. = 0.533, = 0.570, Ra = 0.275 Try 18, CC All/Weak 80.75 / 73.42, best 82.11 / 75.29, best final CC 84.52 ----------------------------------------------------------------------------- Try 19:20/t Peaks 99 92 85 85 85 79 74 70 69 68 65 64 63 63 63 62 62 62 61 R = 0.403, Min.fun. = 0.460, = 0.545, Ra = 0.269 Try 19:40/t Peaks 99 82 81 71 67 51 51 49 48 48 47 45 43 43 41 40 39 39 39 R = 0.423, Min.fun. = 0.397, = 0.574, Ra = 0.240 Try 19:60/t Peaks 99 87 83 81 73 64 62 62 60 60 59 54 52 51 50 49 48 48 48 R = 0.376, Min.fun. = 0.453, = 0.589, Ra = 0.251 Try 19:80/t Peaks 99 96 91 88 85 84 83 82 82 80 75 73 71 71 70 70 70 70 68 R = 0.362, Min.fun. = 0.493, = 0.567, Ra = 0.271 Try 19:100 Peaks 99 97 97 96 94 94 93 93 91 90 90 89 89 88 86 85 85 85 83 83 R = 0.326, Min.fun. = 0.530, = 0.572, Ra = 0.271 Try 19, CC All/Weak 81.77 / 74.84, best 82.11 / 75.29, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.15 % BG = 0.233 for 84 atoms Peaks: 99 98 96 95 93 92 91 90 90 -90 89 88 87 -86 85 -84 -84 83 83 81 80 80 Fragments: 8 7 5 5 4 4 3 3 3 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.49 % BG = 0.293 for 91 atoms Peaks: 99 98 93 93 93 92 90 83 81 74 73 68 66 66 66 66 65 65 65 65 64 -64 64 Fragments: 7 6 5 5 4 4 4 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 20:20/t Peaks 99 93 93 86 62 59 59 57 54 54 53 51 50 50 49 49 48 47 46 R = 0.441, Min.fun. = 0.407, = 0.556, Ra = 0.240 Try 20:40/t Peaks 99 95 90 87 86 85 84 82 79 78 77 74 74 74 74 73 73 71 71 R = 0.371, Min.fun. = 0.491, = 0.566, Ra = 0.269 Try 20:60/t Peaks 99 89 76 66 61 51 50 47 45 44 44 44 41 40 39 39 38 38 38 R = 0.424, Min.fun. = 0.410, = 0.570, Ra = 0.250 Try 20:80/t Peaks 99 91 84 83 81 80 78 76 74 73 72 72 68 68 65 65 65 60 60 R = 0.358, Min.fun. = 0.411, = 0.575, Ra = 0.244 Try 20:100 Peaks 99 99 96 96 95 95 95 95 94 94 93 93 91 90 90 89 89 87 87 87 R = 0.354, Min.fun. = 0.507, = 0.571, Ra = 0.271 Try 20, CC All/Weak 80.29 / 72.96, best 82.11 / 75.29, best final CC 84.52 ----------------------------------------------------------------------------- Try 21:20/t Peaks 99 93 92 92 90 88 81 80 80 77 76 75 75 73 71 70 69 68 67 R = 0.414, Min.fun. = 0.483, = 0.549, Ra = 0.269 Try 21:40/t Peaks 99 99 94 87 82 79 78 76 75 75 73 72 71 69 67 66 65 64 64 R = 0.388, Min.fun. = 0.454, = 0.556, Ra = 0.271 Try 21:60/t Peaks 99 96 86 84 80 80 79 78 73 71 70 68 66 66 66 65 65 63 63 R = 0.401, Min.fun. = 0.449, = 0.550, Ra = 0.267 Try 21:80/t Peaks 99 91 88 84 82 82 80 78 76 74 73 73 72 72 70 68 66 66 63 R = 0.328, Min.fun. = 0.485, = 0.569, Ra = 0.265 Try 21:100 Peaks 99 99 99 98 97 95 95 94 93 90 88 86 85 85 84 84 83 83 83 83 R = 0.322, Min.fun. = 0.510, = 0.575, Ra = 0.270 Try 21, CC All/Weak 82.25 / 75.51, best 82.25 / 75.51, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.52 % BG = 0.277 for 90 atoms Peaks: 99 99 97 95 95 93 93 92 91 90 89 88 88 86 85 -85 85 -85 83 81 81 -80 Fragments: 8 7 6 6 5 4 4 4 3 3 3 3 3 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.76 % BG = 0.338 for 98 atoms Peaks: 99 98 97 97 92 92 90 90 89 88 88 86 86 85 84 84 83 83 82 79 79 79 78 Fragments: 11 8 7 7 7 6 4 4 4 3 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 22:20/t Peaks 99 99 87 83 82 80 78 77 76 62 60 60 59 59 58 57 57 55 55 R = 0.362, Min.fun. = 0.386, = 0.585, Ra = 0.239 Try 22:40/t Peaks 99 98 95 88 86 84 83 81 81 80 78 76 76 72 70 69 67 66 66 R = 0.359, Min.fun. = 0.479, = 0.573, Ra = 0.260 Try 22:60/t Peaks 99 81 77 70 59 54 51 49 47 46 45 44 44 44 43 43 43 43 43 R = 0.425, Min.fun. = 0.418, = 0.560, Ra = 0.257 Try 22:80/t Peaks 99 92 82 80 79 62 60 60 57 57 57 55 53 53 52 50 49 48 48 R = 0.424, Min.fun. = 0.443, = 0.556, Ra = 0.257 Try 22:100 Peaks 99 99 97 95 93 92 91 91 90 88 87 87 86 85 83 83 83 83 82 80 R = 0.333, Min.fun. = 0.486, = 0.563, Ra = 0.270 Try 22, CC All/Weak 81.19 / 74.02, best 82.25 / 75.51, best final CC 84.52 ----------------------------------------------------------------------------- Try 23:20/t Peaks 99 96 95 80 57 56 55 51 51 49 47 47 45 45 44 41 41 41 41 R = 0.460, Min.fun. = 0.377, = 0.555, Ra = 0.263 Try 23:40/t Peaks 99 95 87 84 83 80 76 72 70 69 69 69 67 67 65 64 62 62 62 R = 0.402, Min.fun. = 0.430, = 0.558, Ra = 0.252 Try 23:60/t Peaks 99 90 80 79 68 61 56 56 55 50 50 49 47 47 46 46 46 45 45 R = 0.402, Min.fun. = 0.441, = 0.572, Ra = 0.256 Try 23:80/t Peaks 99 96 83 83 82 79 78 73 72 71 65 64 64 64 64 61 60 60 59 R = 0.379, Min.fun. = 0.450, = 0.558, Ra = 0.266 Try 23:100 Peaks 99 97 95 95 95 93 91 89 87 87 87 86 86 86 86 85 85 85 84 84 R = 0.345, Min.fun. = 0.530, = 0.569, Ra = 0.276 Try 23, CC All/Weak 80.98 / 73.83, best 82.25 / 75.51, best final CC 84.52 ----------------------------------------------------------------------------- Try 24:20/t Peaks 99 89 85 84 81 80 77 75 75 74 73 73 69 67 67 66 66 63 62 R = 0.356, Min.fun. = 0.497, = 0.562, Ra = 0.274 Try 24:40/t Peaks 99 84 80 79 78 75 74 73 73 72 71 70 70 69 68 68 65 65 65 R = 0.371, Min.fun. = 0.478, = 0.549, Ra = 0.270 Try 24:60/t Peaks 99 89 85 78 77 69 69 67 65 65 63 62 61 60 59 58 57 57 56 R = 0.384, Min.fun. = 0.516, = 0.557, Ra = 0.281 Try 24:80/t Peaks 99 92 90 84 82 80 77 76 74 71 70 70 69 69 67 66 66 66 66 R = 0.384, Min.fun. = 0.507, = 0.563, Ra = 0.279 Try 24:100 Peaks 99 96 94 94 93 91 91 91 91 89 89 88 88 88 87 86 86 86 84 84 R = 0.355, Min.fun. = 0.517, = 0.568, Ra = 0.275 Try 24, CC All/Weak 79.89 / 72.41, best 82.25 / 75.51, best final CC 84.52 ----------------------------------------------------------------------------- Try 25:20/t Peaks 99 87 77 77 75 74 73 73 72 70 69 66 63 62 62 62 62 61 60 R = 0.391, Min.fun. = 0.451, = 0.560, Ra = 0.258 Try 25:40/t Peaks 99 98 93 87 87 83 82 80 79 76 72 70 67 66 65 65 65 65 65 R = 0.392, Min.fun. = 0.488, = 0.549, Ra = 0.277 Try 25:60/t Peaks 99 83 68 66 52 50 50 49 48 47 46 46 44 44 43 43 43 40 40 R = 0.445, Min.fun. = 0.433, = 0.543, Ra = 0.275 Try 25:80/t Peaks 99 95 94 88 85 81 76 75 74 74 68 67 66 65 65 64 64 62 61 R = 0.365, Min.fun. = 0.487, = 0.560, Ra = 0.271 Try 25:100 Peaks 99 96 96 95 95 93 92 90 89 89 89 89 87 87 87 86 84 83 83 83 R = 0.355, Min.fun. = 0.500, = 0.576, Ra = 0.270 Try 25, CC All/Weak 79.96 / 72.40, best 82.25 / 75.51, best final CC 84.52 ----------------------------------------------------------------------------- Try 26:20/t Peaks 99 89 89 89 81 81 75 73 69 68 66 66 61 59 57 56 56 56 55 R = 0.375, Min.fun. = 0.455, = 0.560, Ra = 0.258 Try 26:40/t Peaks 99 92 87 80 78 77 73 70 68 68 67 64 61 61 61 60 57 57 56 R = 0.403, Min.fun. = 0.444, = 0.554, Ra = 0.269 Try 26:60/t Peaks 99 87 85 76 75 74 69 67 65 64 63 63 63 61 61 61 60 60 60 R = 0.414, Min.fun. = 0.417, = 0.552, Ra = 0.256 Try 26:80/t Peaks 99 84 82 82 77 77 74 72 69 69 67 67 66 65 64 64 64 63 63 R = 0.397, Min.fun. = 0.463, = 0.553, Ra = 0.262 Try 26:100 Peaks 99 98 97 94 90 89 88 88 88 87 87 87 87 87 86 86 85 85 84 84 R = 0.338, Min.fun. = 0.537, = 0.571, Ra = 0.276 Try 26, CC All/Weak 80.89 / 73.71, best 82.25 / 75.51, best final CC 84.52 ----------------------------------------------------------------------------- Try 27:20/t Peaks 99 90 79 77 76 74 70 69 64 63 62 61 61 60 59 59 58 58 56 R = 0.375, Min.fun. = 0.477, = 0.571, Ra = 0.272 Try 27:40/t Peaks 99 98 91 86 85 83 80 80 80 79 77 77 76 76 75 74 74 73 73 R = 0.383, Min.fun. = 0.501, = 0.549, Ra = 0.281 Try 27:60/t Peaks 99 91 83 70 67 66 64 64 64 64 64 62 62 60 57 53 51 51 51 R = 0.399, Min.fun. = 0.432, = 0.563, Ra = 0.256 Try 27:80/t Peaks 99 81 78 63 63 58 58 58 57 53 53 52 51 50 50 46 46 45 45 R = 0.404, Min.fun. = 0.474, = 0.554, Ra = 0.277 Try 27:100 Peaks 99 97 97 95 92 86 83 83 82 81 80 79 78 78 78 77 77 76 76 74 R = 0.336, Min.fun. = 0.520, = 0.573, Ra = 0.274 Try 27, CC All/Weak 80.83 / 73.55, best 82.25 / 75.51, best final CC 84.52 ----------------------------------------------------------------------------- Try 28:20/t Peaks 99 89 78 77 74 64 62 60 60 58 56 55 55 55 54 54 53 53 53 R = 0.431, Min.fun. = 0.430, = 0.541, Ra = 0.256 Try 28:40/t Peaks 99 88 87 87 86 77 76 75 72 72 70 70 67 66 65 64 63 63 63 R = 0.367, Min.fun. = 0.491, = 0.573, Ra = 0.271 Try 28:60/t Peaks 99 98 91 88 87 85 85 84 84 83 82 82 80 76 75 75 73 70 70 R = 0.363, Min.fun. = 0.482, = 0.560, Ra = 0.276 Try 28:80/t Peaks 99 97 80 79 78 78 78 75 75 75 71 63 62 62 62 61 60 58 57 R = 0.389, Min.fun. = 0.429, = 0.549, Ra = 0.257 Try 28:100 Peaks 99 95 89 88 84 84 82 82 81 79 79 79 79 78 78 77 76 75 75 75 R = 0.332, Min.fun. = 0.514, = 0.571, Ra = 0.275 Try 28, CC All/Weak 80.63 / 73.20, best 82.25 / 75.51, best final CC 84.52 ----------------------------------------------------------------------------- Try 29:20/t Peaks 99 97 96 95 82 79 79 78 76 76 76 74 73 73 72 70 66 60 56 R = 0.367, Min.fun. = 0.430, = 0.588, Ra = 0.253 Try 29:40/t Peaks 99 97 86 85 85 82 80 80 79 76 76 76 76 73 71 70 70 69 69 R = 0.385, Min.fun. = 0.513, = 0.543, Ra = 0.280 Try 29:60/t Peaks 99 85 82 81 79 74 68 68 68 67 63 63 63 62 62 60 60 60 60 R = 0.394, Min.fun. = 0.447, = 0.554, Ra = 0.275 Try 29:80/t Peaks 99 89 85 85 82 79 76 75 74 74 74 73 70 69 68 67 65 60 60 R = 0.372, Min.fun. = 0.507, = 0.561, Ra = 0.270 Try 29:100 Peaks 99 91 91 89 87 87 83 83 82 82 82 82 81 81 79 78 77 77 76 75 R = 0.331, Min.fun. = 0.521, = 0.574, Ra = 0.273 Try 29, CC All/Weak 82.23 / 75.72, best 82.25 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.53 % BG = 0.241 for 85 atoms Peaks: -99 92 91 91 89 89 89 88 87 87 86 84 82 -82 82 82 81 80 -79 -79 -78 Fragments: 6 6 6 5 5 4 4 4 4 4 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.54 % BG = 0.275 for 90 atoms Peaks: 99 86 -76 75 73 73 71 70 70 69 69 -68 67 67 67 65 65 64 64 -63 63 62 Fragments: 12 9 6 5 5 5 5 4 4 4 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 30:20/t Peaks 99 93 93 82 82 81 81 68 68 65 62 61 60 60 60 59 59 58 58 R = 0.364, Min.fun. = 0.500, = 0.572, Ra = 0.270 Try 30:40/t Peaks 99 92 75 70 65 61 58 58 57 57 56 55 53 52 52 50 50 49 47 R = 0.428, Min.fun. = 0.435, = 0.548, Ra = 0.269 Try 30:60/t Peaks 99 83 82 69 67 65 61 60 57 56 54 53 52 52 51 49 47 46 46 R = 0.391, Min.fun. = 0.437, = 0.570, Ra = 0.250 Try 30:80/t Peaks 99 92 89 88 86 78 78 77 76 74 71 69 69 66 65 59 59 57 56 R = 0.425, Min.fun. = 0.411, = 0.558, Ra = 0.240 Try 30:100 Peaks 99 97 94 93 93 92 91 90 89 88 87 86 85 85 85 84 84 84 84 83 R = 0.366, Min.fun. = 0.522, = 0.559, Ra = 0.277 Try 30, CC All/Weak 80.07 / 72.89, best 82.25 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 31:20/t Peaks 99 82 81 80 70 69 66 65 63 61 60 59 55 55 55 55 53 53 50 R = 0.386, Min.fun. = 0.495, = 0.568, Ra = 0.271 Try 31:40/t Peaks 99 89 82 76 76 76 73 72 70 69 67 67 64 63 61 61 58 57 55 R = 0.398, Min.fun. = 0.476, = 0.557, Ra = 0.270 Try 31:60/t Peaks 99 96 94 93 88 80 73 72 72 71 64 63 61 58 56 56 56 56 53 R = 0.373, Min.fun. = 0.439, = 0.560, Ra = 0.256 Try 31:80/t Peaks 99 96 96 82 78 77 75 70 70 67 65 65 65 64 63 63 63 62 60 R = 0.346, Min.fun. = 0.484, = 0.570, Ra = 0.270 Try 31:100 Peaks 99 98 95 93 91 91 90 90 89 89 88 88 84 84 84 83 82 82 81 81 R = 0.346, Min.fun. = 0.509, = 0.575, Ra = 0.271 Try 31, CC All/Weak 81.20 / 74.28, best 82.25 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 32:20/t Peaks 99 93 89 88 87 80 78 78 78 77 71 70 70 69 68 67 66 66 65 R = 0.362, Min.fun. = 0.507, = 0.554, Ra = 0.276 Try 32:40/t Peaks 99 88 86 79 76 73 72 70 67 65 65 65 65 65 63 63 62 61 61 R = 0.375, Min.fun. = 0.466, = 0.555, Ra = 0.269 Try 32:60/t Peaks 99 88 85 84 83 82 82 81 78 77 77 75 72 71 69 68 66 66 65 R = 0.380, Min.fun. = 0.522, = 0.549, Ra = 0.279 Try 32:80/t Peaks 99 96 95 95 88 87 85 77 77 75 71 67 67 65 65 64 63 63 63 R = 0.395, Min.fun. = 0.479, = 0.562, Ra = 0.275 Try 32:100 Peaks 99 97 95 94 93 92 91 88 88 87 87 85 84 84 83 82 82 81 81 81 R = 0.322, Min.fun. = 0.512, = 0.568, Ra = 0.276 Try 32, CC All/Weak 81.79 / 74.78, best 82.25 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.12 % BG = 0.261 for 90 atoms Peaks: 99 94 93 93 91 90 89 89 -88 -88 88 -87 86 -85 85 84 83 82 82 80 78 78 Fragments: 11 7 7 7 6 5 4 4 4 3 3 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.38 % BG = 0.266 for 93 atoms Peaks: -99 94 93 90 -89 87 86 85 85 82 82 80 80 79 79 79 79 78 77 76 75 75 Fragments: 17 9 8 7 7 7 4 4 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 33:20/t Peaks 99 84 81 81 66 64 60 57 55 55 54 53 51 50 49 48 48 47 47 R = 0.411, Min.fun. = 0.423, = 0.550, Ra = 0.258 Try 33:40/t Peaks 99 96 90 86 86 81 79 75 73 73 72 71 71 70 66 65 65 63 61 R = 0.410, Min.fun. = 0.411, = 0.556, Ra = 0.242 Try 33:60/t Peaks 99 89 85 81 75 74 72 72 71 71 70 70 69 69 62 62 62 61 60 R = 0.371, Min.fun. = 0.456, = 0.563, Ra = 0.272 Try 33:80/t Peaks 99 97 92 79 78 72 70 68 68 67 67 63 59 59 59 59 58 58 58 R = 0.388, Min.fun. = 0.446, = 0.554, Ra = 0.262 Try 33:100 Peaks 99 97 94 90 89 89 89 89 88 88 86 86 86 86 86 86 86 84 84 83 R = 0.336, Min.fun. = 0.524, = 0.561, Ra = 0.275 Try 33, CC All/Weak 81.93 / 75.32, best 82.25 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.23 % BG = 0.235 for 86 atoms Peaks: 99 95 94 93 92 92 92 -92 91 91 89 -88 -86 86 86 -85 84 84 81 80 80 79 Fragments: 8 7 5 5 5 4 4 4 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.50 % BG = 0.268 for 90 atoms Peaks: 99 97 88 87 86 85 -85 84 84 83 83 83 82 -82 81 81 80 -79 79 -77 76 76 Fragments: 10 7 7 6 6 6 6 5 4 4 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 34:20/t Peaks 99 97 95 93 87 86 86 83 83 82 81 76 76 75 75 74 74 73 71 R = 0.356, Min.fun. = 0.454, = 0.564, Ra = 0.250 Try 34:40/t Peaks 99 88 80 76 75 72 71 71 71 71 64 64 63 62 61 60 59 59 58 R = 0.357, Min.fun. = 0.474, = 0.581, Ra = 0.262 Try 34:60/t Peaks 99 94 89 82 73 72 69 68 66 64 61 59 59 56 54 54 52 51 49 R = 0.385, Min.fun. = 0.412, = 0.569, Ra = 0.243 Try 34:80/t Peaks 99 90 82 81 81 74 74 70 69 67 62 60 60 59 59 59 56 55 53 R = 0.403, Min.fun. = 0.464, = 0.553, Ra = 0.270 Try 34:100 Peaks 99 99 94 93 92 92 91 91 90 90 88 85 85 85 84 83 83 82 82 82 R = 0.347, Min.fun. = 0.528, = 0.570, Ra = 0.279 Try 34, CC All/Weak 80.26 / 72.90, best 82.25 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 35:20/t Peaks 99 98 96 93 92 89 88 88 84 82 81 80 78 75 74 74 73 72 70 R = 0.392, Min.fun. = 0.486, = 0.550, Ra = 0.275 Try 35:40/t Peaks 99 92 91 87 86 79 75 73 71 70 69 67 67 66 66 65 64 64 62 R = 0.361, Min.fun. = 0.507, = 0.563, Ra = 0.283 Try 35:60/t Peaks 99 87 81 78 76 74 73 70 69 69 69 69 68 65 64 63 60 59 58 R = 0.410, Min.fun. = 0.489, = 0.539, Ra = 0.274 Try 35:80/t Peaks 99 96 93 92 84 84 82 75 73 73 72 71 70 70 69 69 69 68 67 R = 0.380, Min.fun. = 0.488, = 0.560, Ra = 0.278 Try 35:100 Peaks 99 99 99 98 96 94 93 90 90 90 88 87 87 86 85 85 84 84 83 82 R = 0.349, Min.fun. = 0.517, = 0.575, Ra = 0.274 Try 35, CC All/Weak 81.09 / 74.21, best 82.25 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 36:20/t Peaks 99 89 87 77 77 74 71 68 67 67 66 64 60 60 58 58 58 56 56 R = 0.337, Min.fun. = 0.474, = 0.580, Ra = 0.266 Try 36:40/t Peaks 99 75 73 71 69 55 53 51 51 51 51 49 48 48 47 46 45 43 42 R = 0.439, Min.fun. = 0.430, = 0.549, Ra = 0.258 Try 36:60/t Peaks 99 94 90 89 88 88 87 86 85 85 81 78 77 72 70 70 69 68 68 R = 0.363, Min.fun. = 0.483, = 0.564, Ra = 0.273 Try 36:80/t Peaks 99 89 87 85 79 77 75 74 74 73 72 68 68 68 67 66 66 66 65 R = 0.394, Min.fun. = 0.493, = 0.547, Ra = 0.275 Try 36:100 Peaks 99 99 97 95 94 91 91 91 88 88 88 88 84 84 84 83 83 82 81 81 R = 0.343, Min.fun. = 0.485, = 0.588, Ra = 0.259 Try 36, CC All/Weak 81.41 / 74.53, best 82.25 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.86 % BG = 0.280 for 87 atoms Peaks: 99 94 94 94 93 88 88 87 87 87 87 87 85 84 84 82 82 -82 81 79 -79 79 Fragments: 8 7 6 4 4 3 3 3 3 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.51 % BG = 0.313 for 94 atoms Peaks: 99 94 94 92 91 87 86 85 84 -83 83 83 82 81 81 79 79 78 77 76 74 72 72 Fragments: 15 8 6 5 5 4 4 3 3 3 3 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 37:20/t Peaks 99 87 87 79 79 76 75 74 73 73 72 72 70 68 66 65 65 65 65 R = 0.366, Min.fun. = 0.500, = 0.558, Ra = 0.282 Try 37:40/t Peaks 99 85 84 78 77 77 75 69 69 68 67 65 65 65 63 63 63 61 61 R = 0.345, Min.fun. = 0.479, = 0.570, Ra = 0.273 Try 37:60/t Peaks 99 95 95 93 90 86 84 83 80 79 79 76 76 75 75 74 72 72 70 R = 0.428, Min.fun. = 0.471, = 0.548, Ra = 0.276 Try 37:80/t Peaks 99 81 80 77 72 68 67 64 64 64 64 63 62 62 60 59 58 57 57 R = 0.417, Min.fun. = 0.439, = 0.542, Ra = 0.275 Try 37:100 Peaks 99 98 98 97 95 95 93 92 92 91 89 89 89 87 86 85 85 85 84 84 R = 0.328, Min.fun. = 0.513, = 0.572, Ra = 0.264 Try 37, CC All/Weak 80.62 / 73.09, best 82.25 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 38:20/t Peaks 99 96 94 90 83 80 80 79 77 76 74 74 70 69 69 69 68 67 67 R = 0.366, Min.fun. = 0.516, = 0.571, Ra = 0.277 Try 38:40/t Peaks 99 80 79 76 72 71 71 70 70 68 66 62 61 59 59 53 52 50 49 R = 0.330, Min.fun. = 0.399, = 0.585, Ra = 0.234 Try 38:60/t Peaks 99 96 93 88 83 77 75 72 69 68 66 65 65 64 64 63 63 63 62 R = 0.393, Min.fun. = 0.467, = 0.547, Ra = 0.271 Try 38:80/t Peaks 99 80 76 72 48 47 46 40 35 35 34 33 33 32 32 32 31 31 30 R = 0.487, Min.fun. = 0.382, = 0.555, Ra = 0.272 Try 38:100 Peaks 99 91 88 86 85 83 83 83 83 82 81 80 80 79 79 77 76 76 75 75 R = 0.342, Min.fun. = 0.490, = 0.569, Ra = 0.266 Try 38, CC All/Weak 80.98 / 73.80, best 82.25 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 39:20/t Peaks 99 86 63 61 60 57 56 56 54 53 52 48 48 46 46 45 43 43 41 R = 0.444, Min.fun. = 0.418, = 0.538, Ra = 0.267 Try 39:40/t Peaks 99 86 72 70 65 62 56 55 55 54 53 51 50 49 49 49 48 48 45 R = 0.429, Min.fun. = 0.419, = 0.563, Ra = 0.246 Try 39:60/t Peaks 99 82 81 64 61 47 42 41 41 41 41 40 38 38 38 36 36 35 35 R = 0.463, Min.fun. = 0.403, = 0.537, Ra = 0.270 Try 39:80/t Peaks 99 95 79 76 75 70 68 65 64 64 61 61 58 58 56 56 55 54 54 R = 0.411, Min.fun. = 0.443, = 0.564, Ra = 0.245 Try 39:100 Peaks 99 94 92 89 88 88 86 86 84 83 82 81 80 80 79 79 78 78 78 78 R = 0.352, Min.fun. = 0.501, = 0.578, Ra = 0.270 Try 39, CC All/Weak 80.47 / 73.23, best 82.25 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 40:20/t Peaks 99 89 66 65 60 58 50 47 44 44 43 43 41 41 40 39 39 39 38 R = 0.425, Min.fun. = 0.405, = 0.560, Ra = 0.254 Try 40:40/t Peaks 99 94 92 92 88 85 84 78 78 77 77 75 74 71 71 70 69 68 67 R = 0.353, Min.fun. = 0.471, = 0.567, Ra = 0.272 Try 40:60/t Peaks 99 97 75 67 63 59 56 54 54 50 47 47 47 46 45 45 44 44 44 R = 0.440, Min.fun. = 0.419, = 0.558, Ra = 0.262 Try 40:80/t Peaks 99 94 90 82 81 81 74 73 73 71 71 69 66 66 64 62 60 60 60 R = 0.393, Min.fun. = 0.445, = 0.562, Ra = 0.259 Try 40:100 Peaks 99 99 98 95 95 94 94 94 94 94 93 93 92 92 92 91 91 90 89 89 R = 0.344, Min.fun. = 0.522, = 0.568, Ra = 0.275 Try 40, CC All/Weak 80.32 / 72.84, best 82.25 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 41:20/t Peaks 99 72 70 58 55 45 44 36 34 34 34 33 32 31 31 31 31 31 30 R = 0.472, Min.fun. = 0.405, = 0.539, Ra = 0.295 Try 41:40/t Peaks 99 73 65 65 61 60 56 55 54 53 53 53 53 50 50 48 48 48 47 R = 0.386, Min.fun. = 0.427, = 0.570, Ra = 0.257 Try 41:60/t Peaks 99 98 91 80 77 75 74 73 73 71 70 68 66 65 65 64 64 64 62 R = 0.402, Min.fun. = 0.488, = 0.557, Ra = 0.271 Try 41:80/t Peaks 99 90 89 78 77 75 74 74 72 71 71 70 67 64 64 63 61 61 61 R = 0.368, Min.fun. = 0.472, = 0.573, Ra = 0.268 Try 41:100 Peaks 99 98 97 91 91 90 90 88 87 87 87 86 85 84 83 82 80 77 77 76 R = 0.331, Min.fun. = 0.494, = 0.581, Ra = 0.269 Try 41, CC All/Weak 81.49 / 74.56, best 82.25 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.71 % BG = 0.276 for 88 atoms Peaks: 99 94 91 91 89 88 85 85 85 -84 84 83 83 83 80 80 79 -79 -79 77 76 75 Fragments: 10 8 7 6 5 4 4 3 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.36 % BG = 0.272 for 90 atoms Peaks: 99 97 91 -90 87 85 85 83 80 80 80 79 79 78 75 73 73 73 72 71 70 -69 Fragments: 7 7 6 5 5 4 4 4 3 3 3 3 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 42:20/t Peaks 99 76 71 70 69 56 52 47 47 46 44 44 43 42 41 41 39 39 39 R = 0.436, Min.fun. = 0.402, = 0.553, Ra = 0.249 Try 42:40/t Peaks 99 82 79 77 72 65 59 58 58 57 57 52 52 51 51 51 50 50 49 R = 0.424, Min.fun. = 0.431, = 0.530, Ra = 0.262 Try 42:60/t Peaks 99 92 89 88 85 82 81 78 78 78 77 77 77 72 72 71 70 69 66 R = 0.383, Min.fun. = 0.479, = 0.549, Ra = 0.269 Try 42:80/t Peaks 99 96 84 81 78 77 76 75 74 74 74 73 72 69 69 67 67 66 66 R = 0.363, Min.fun. = 0.480, = 0.573, Ra = 0.265 Try 42:100 Peaks 99 95 95 95 93 93 92 92 91 90 90 88 87 87 87 86 86 85 85 85 R = 0.317, Min.fun. = 0.533, = 0.575, Ra = 0.271 Try 42, CC All/Weak 82.30 / 75.54, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.48 % BG = 0.265 for 89 atoms Peaks: 99 94 -94 94 93 91 91 91 91 89 87 87 86 -86 86 85 -85 84 83 83 83 83 Fragments: 17 10 6 6 4 4 4 3 3 3 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.07 % BG = 0.299 for 93 atoms Peaks: 99 95 91 90 88 84 84 83 82 81 81 -79 78 78 78 77 77 77 76 76 75 -75 Fragments: 8 8 6 6 4 4 3 3 3 3 3 3 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 43:20/t Peaks 99 85 84 83 79 79 70 68 68 66 66 64 63 61 59 58 58 57 57 R = 0.403, Min.fun. = 0.437, = 0.569, Ra = 0.263 Try 43:40/t Peaks 99 78 75 75 71 70 70 68 67 67 66 65 62 60 59 58 58 56 54 R = 0.400, Min.fun. = 0.432, = 0.561, Ra = 0.254 Try 43:60/t Peaks 99 82 82 80 67 58 56 55 54 49 49 49 48 46 46 45 44 43 42 R = 0.419, Min.fun. = 0.414, = 0.568, Ra = 0.242 Try 43:80/t Peaks 99 98 72 65 63 54 48 45 45 43 42 42 40 38 38 37 37 36 35 R = 0.476, Min.fun. = 0.405, = 0.545, Ra = 0.273 Try 43:100 Peaks 99 95 94 94 88 87 86 85 85 83 83 82 81 81 79 79 79 78 77 76 R = 0.326, Min.fun. = 0.497, = 0.587, Ra = 0.270 Try 43, CC All/Weak 82.02 / 75.29, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.37 % BG = 0.288 for 90 atoms Peaks: 99 97 95 94 92 89 85 85 84 84 84 -83 82 81 81 81 80 77 77 76 -76 76 Fragments: 10 6 5 5 4 4 4 3 3 3 3 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.89 % BG = 0.306 for 90 atoms Peaks: 99 94 88 88 -85 83 82 79 77 77 77 75 75 74 74 73 73 72 72 70 70 69 68 Fragments: 10 10 9 8 6 3 3 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 44:20/t Peaks 99 83 67 61 58 55 53 51 50 50 47 46 46 44 44 43 42 41 39 R = 0.444, Min.fun. = 0.419, = 0.542, Ra = 0.268 Try 44:40/t Peaks 99 80 78 75 74 61 58 57 57 56 56 56 54 53 53 53 52 51 51 R = 0.395, Min.fun. = 0.447, = 0.567, Ra = 0.256 Try 44:60/t Peaks 99 88 74 72 71 70 69 65 62 61 59 57 56 56 56 55 55 55 53 R = 0.389, Min.fun. = 0.440, = 0.575, Ra = 0.263 Try 44:80/t Peaks 99 96 74 69 69 68 62 58 57 57 56 55 55 54 52 52 52 48 47 R = 0.408, Min.fun. = 0.443, = 0.556, Ra = 0.260 Try 44:100 Peaks 99 98 96 96 92 92 91 90 88 88 88 86 86 85 85 84 84 83 83 83 R = 0.334, Min.fun. = 0.514, = 0.569, Ra = 0.275 Try 44, CC All/Weak 81.93 / 75.27, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 82.74 % BG = 0.240 for 85 atoms Peaks: 99 94 94 93 -92 92 92 91 88 88 -88 88 85 -84 84 83 83 -83 82 81 81 Fragments: 7 6 6 5 5 5 4 4 4 4 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.06 % BG = 0.313 for 91 atoms Peaks: 99 99 99 96 93 -92 86 85 84 83 83 82 80 79 79 78 78 75 74 72 72 71 71 Fragments: 8 7 7 7 7 7 4 4 4 4 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 45:20/t Peaks 99 91 89 85 75 72 71 70 69 67 65 62 62 62 61 60 58 55 55 R = 0.392, Min.fun. = 0.410, = 0.567, Ra = 0.257 Try 45:40/t Peaks 99 87 83 83 80 77 77 75 74 73 72 72 70 69 68 68 68 67 67 R = 0.362, Min.fun. = 0.471, = 0.562, Ra = 0.264 Try 45:60/t Peaks 99 96 94 94 93 90 88 82 81 80 80 79 72 71 68 68 66 65 64 R = 0.380, Min.fun. = 0.416, = 0.574, Ra = 0.251 Try 45:80/t Peaks 99 94 86 82 76 74 73 70 65 64 62 60 59 58 57 55 53 51 50 R = 0.390, Min.fun. = 0.407, = 0.572, Ra = 0.253 Try 45:100 Peaks 99 98 93 92 92 88 88 86 83 83 83 82 81 81 81 80 80 79 79 79 R = 0.340, Min.fun. = 0.518, = 0.571, Ra = 0.273 Try 45, CC All/Weak 80.20 / 72.57, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 46:20/t Peaks 99 75 66 66 59 52 52 51 50 50 49 48 48 47 46 46 46 44 44 R = 0.418, Min.fun. = 0.480, = 0.559, Ra = 0.274 Try 46:40/t Peaks 99 91 88 85 82 76 73 73 72 71 71 71 70 70 70 69 69 69 68 R = 0.391, Min.fun. = 0.511, = 0.548, Ra = 0.280 Try 46:60/t Peaks 99 75 71 67 48 47 47 38 38 36 35 33 33 33 33 33 33 32 31 R = 0.475, Min.fun. = 0.402, = 0.558, Ra = 0.270 Try 46:80/t Peaks 99 73 67 63 58 55 55 54 53 51 50 48 47 47 47 46 46 43 39 R = 0.455, Min.fun. = 0.416, = 0.530, Ra = 0.284 Try 46:100 Peaks 99 96 95 93 92 92 89 89 86 86 86 85 84 84 83 83 83 82 82 82 R = 0.363, Min.fun. = 0.503, = 0.561, Ra = 0.274 Try 46, CC All/Weak 79.51 / 71.75, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 47:20/t Peaks 99 77 76 72 68 66 64 60 58 57 54 52 51 51 50 48 46 46 46 R = 0.454, Min.fun. = 0.428, = 0.545, Ra = 0.285 Try 47:40/t Peaks 99 96 91 89 83 80 72 71 70 68 66 65 65 62 62 61 61 61 61 R = 0.386, Min.fun. = 0.480, = 0.558, Ra = 0.275 Try 47:60/t Peaks 99 99 95 92 92 83 81 76 76 74 72 70 70 68 67 66 65 64 64 R = 0.386, Min.fun. = 0.450, = 0.567, Ra = 0.245 Try 47:80/t Peaks 99 82 76 71 58 54 49 49 48 47 46 45 44 44 44 43 43 42 40 R = 0.447, Min.fun. = 0.412, = 0.550, Ra = 0.254 Try 47:100 Peaks 99 95 95 94 94 92 92 91 90 89 88 87 87 87 85 85 84 84 81 81 R = 0.326, Min.fun. = 0.498, = 0.566, Ra = 0.268 Try 47, CC All/Weak 81.96 / 75.14, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.83 % BG = 0.244 for 87 atoms Peaks: 99 -95 94 94 91 91 90 89 88 88 88 86 86 85 85 -84 83 81 81 -80 80 80 Fragments: 8 8 8 7 4 4 4 4 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.97 % BG = 0.263 for 91 atoms Peaks: 99 -90 87 85 84 83 79 79 77 -76 75 74 74 72 -72 72 71 -71 71 69 69 68 Fragments: 7 7 7 6 6 4 4 4 4 4 3 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 48:20/t Peaks 99 92 87 78 68 65 65 64 64 64 59 58 58 55 54 53 52 52 50 R = 0.463, Min.fun. = 0.420, = 0.524, Ra = 0.281 Try 48:40/t Peaks 99 95 87 87 81 76 75 68 67 67 67 66 66 65 63 63 61 61 58 R = 0.385, Min.fun. = 0.443, = 0.569, Ra = 0.270 Try 48:60/t Peaks 99 78 75 65 62 60 58 56 55 55 53 52 50 50 50 48 48 45 45 R = 0.426, Min.fun. = 0.419, = 0.540, Ra = 0.269 Try 48:80/t Peaks 99 92 89 77 76 69 68 67 62 59 59 58 56 55 53 53 53 50 49 R = 0.423, Min.fun. = 0.430, = 0.562, Ra = 0.260 Try 48:100 Peaks 99 97 92 92 91 91 90 90 90 89 89 88 85 84 83 83 83 82 82 81 R = 0.340, Min.fun. = 0.506, = 0.573, Ra = 0.268 Try 48, CC All/Weak 80.54 / 73.14, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 49:20/t Peaks 99 91 90 85 60 57 57 57 55 54 53 51 50 49 48 48 48 47 47 R = 0.436, Min.fun. = 0.410, = 0.561, Ra = 0.254 Try 49:40/t Peaks 99 86 71 70 70 67 65 65 65 63 62 62 59 59 58 56 55 55 55 R = 0.430, Min.fun. = 0.459, = 0.544, Ra = 0.276 Try 49:60/t Peaks 99 99 91 91 90 84 81 81 78 78 78 78 76 76 76 75 74 74 74 R = 0.377, Min.fun. = 0.502, = 0.560, Ra = 0.273 Try 49:80/t Peaks 99 87 86 80 80 78 78 77 72 70 68 66 65 64 64 63 59 58 57 R = 0.399, Min.fun. = 0.490, = 0.554, Ra = 0.271 Try 49:100 Peaks 99 93 90 89 89 87 87 87 86 85 85 83 82 80 80 80 80 80 79 79 R = 0.340, Min.fun. = 0.531, = 0.582, Ra = 0.277 Try 49, CC All/Weak 81.34 / 74.46, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.84 % BG = 0.266 for 87 atoms Peaks: 99 97 96 92 92 91 90 89 89 88 88 -88 86 86 85 85 85 84 -84 -84 83 83 Fragments: 10 8 6 6 5 4 3 3 3 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.40 % BG = 0.290 for 90 atoms Peaks: 99 96 94 93 92 90 87 82 79 -79 79 77 76 75 75 73 72 72 71 71 71 70 70 Fragments: 7 7 6 5 5 4 3 3 3 3 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 50:20/t Peaks 99 86 81 71 71 69 65 63 62 60 60 57 57 57 57 55 54 53 52 R = 0.412, Min.fun. = 0.441, = 0.551, Ra = 0.264 Try 50:40/t Peaks 99 83 79 76 72 70 69 66 66 66 64 64 64 62 58 53 52 50 50 R = 0.400, Min.fun. = 0.411, = 0.567, Ra = 0.239 Try 50:60/t Peaks 99 83 80 76 72 70 69 67 65 65 64 63 63 63 62 57 53 51 51 R = 0.394, Min.fun. = 0.420, = 0.569, Ra = 0.241 Try 50:80/t Peaks 99 84 64 63 56 54 44 40 39 39 37 37 36 34 33 33 32 32 32 R = 0.452, Min.fun. = 0.378, = 0.571, Ra = 0.240 Try 50:100 Peaks 99 98 94 93 90 88 88 88 86 86 86 84 84 83 82 79 79 79 78 78 R = 0.356, Min.fun. = 0.501, = 0.573, Ra = 0.269 Try 50, CC All/Weak 80.43 / 73.18, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 51:20/t Peaks 99 92 89 82 80 80 69 68 67 67 64 64 63 62 61 59 59 59 58 R = 0.374, Min.fun. = 0.451, = 0.554, Ra = 0.261 Try 51:40/t Peaks 99 97 95 92 90 89 83 83 81 79 78 77 76 76 76 74 73 73 73 R = 0.347, Min.fun. = 0.485, = 0.558, Ra = 0.264 Try 51:60/t Peaks 99 94 85 80 79 76 76 75 75 70 69 67 64 64 63 62 59 59 59 R = 0.397, Min.fun. = 0.462, = 0.553, Ra = 0.271 Try 51:80/t Peaks 99 77 76 73 73 71 65 60 60 59 57 56 55 55 53 53 52 52 52 R = 0.392, Min.fun. = 0.451, = 0.568, Ra = 0.261 Try 51:100 Peaks 99 98 93 90 89 82 82 82 81 81 79 79 77 76 76 75 74 73 71 71 R = 0.339, Min.fun. = 0.479, = 0.586, Ra = 0.253 Try 51, CC All/Weak 80.45 / 73.01, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 52:20/t Peaks 99 97 81 80 79 70 67 64 61 58 56 55 54 54 52 51 50 49 48 R = 0.459, Min.fun. = 0.412, = 0.553, Ra = 0.264 Try 52:40/t Peaks 99 72 71 68 57 48 46 46 46 45 42 42 41 41 40 39 39 37 37 R = 0.443, Min.fun. = 0.393, = 0.554, Ra = 0.252 Try 52:60/t Peaks 99 74 73 73 70 59 58 57 57 56 54 54 53 53 53 53 51 50 48 R = 0.396, Min.fun. = 0.448, = 0.557, Ra = 0.267 Try 52:80/t Peaks 99 97 87 81 81 79 78 75 75 73 71 70 69 68 67 66 66 66 65 R = 0.395, Min.fun. = 0.447, = 0.547, Ra = 0.264 Try 52:100 Peaks 99 96 90 88 87 87 84 84 83 83 82 82 81 81 81 80 79 79 77 77 R = 0.357, Min.fun. = 0.499, = 0.562, Ra = 0.272 Try 52, CC All/Weak 78.91 / 70.78, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 53:20/t Peaks 99 96 89 74 68 65 65 65 64 62 61 60 60 60 59 56 55 55 53 R = 0.398, Min.fun. = 0.441, = 0.565, Ra = 0.263 Try 53:40/t Peaks 99 96 84 82 78 78 77 76 75 73 72 72 69 68 68 67 67 67 66 R = 0.374, Min.fun. = 0.484, = 0.560, Ra = 0.263 Try 53:60/t Peaks 99 97 92 85 83 83 80 79 79 79 77 76 73 71 71 62 61 61 61 R = 0.377, Min.fun. = 0.464, = 0.559, Ra = 0.254 Try 53:80/t Peaks 99 82 76 74 70 69 63 62 62 62 61 61 61 60 58 57 55 55 54 R = 0.410, Min.fun. = 0.464, = 0.572, Ra = 0.258 Try 53:100 Peaks 99 95 88 88 88 86 86 84 82 80 80 78 78 77 77 77 76 75 75 75 R = 0.342, Min.fun. = 0.494, = 0.568, Ra = 0.260 Try 53, CC All/Weak 80.69 / 73.47, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 54:20/t Peaks 99 89 75 75 74 71 67 66 66 65 64 63 63 63 63 59 57 57 57 R = 0.422, Min.fun. = 0.420, = 0.531, Ra = 0.256 Try 54:40/t Peaks 99 99 97 94 93 86 86 79 76 76 76 73 71 71 67 63 59 57 56 R = 0.382, Min.fun. = 0.437, = 0.563, Ra = 0.254 Try 54:60/t Peaks 99 98 94 93 89 85 82 82 80 80 79 76 75 75 74 70 67 64 63 R = 0.372, Min.fun. = 0.498, = 0.565, Ra = 0.267 Try 54:80/t Peaks 99 97 84 74 72 70 69 64 63 62 61 60 58 57 54 53 51 51 51 R = 0.439, Min.fun. = 0.490, = 0.534, Ra = 0.292 Try 54:100 Peaks 99 91 90 89 89 88 88 88 87 87 86 86 85 85 84 84 84 83 82 81 R = 0.329, Min.fun. = 0.504, = 0.573, Ra = 0.264 Try 54, CC All/Weak 82.04 / 75.32, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.61 % BG = 0.239 for 87 atoms Peaks: 99 93 -90 90 90 89 88 87 86 -85 85 -84 84 83 83 82 82 81 -81 80 80 78 Fragments: 12 7 6 6 4 4 4 4 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.02 % BG = 0.302 for 92 atoms Peaks: 99 98 97 94 93 91 87 86 80 79 77 76 -75 75 73 73 72 72 72 71 70 70 70 Fragments: 11 7 7 6 5 5 5 5 4 4 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 55:20/t Peaks 99 88 74 72 62 57 48 46 45 44 44 44 43 42 41 41 40 40 39 R = 0.482, Min.fun. = 0.399, = 0.552, Ra = 0.252 Try 55:40/t Peaks 99 93 92 79 77 77 74 69 67 65 64 63 60 60 60 58 57 55 54 R = 0.391, Min.fun. = 0.448, = 0.546, Ra = 0.263 Try 55:60/t Peaks 99 88 83 79 75 74 70 67 66 64 63 60 58 58 58 57 57 56 56 R = 0.385, Min.fun. = 0.481, = 0.555, Ra = 0.260 Try 55:80/t Peaks 99 89 84 83 73 63 61 57 57 56 53 52 50 50 50 49 48 48 46 R = 0.409, Min.fun. = 0.449, = 0.555, Ra = 0.258 Try 55:100 Peaks 99 94 93 93 90 90 89 88 87 85 83 83 83 82 80 80 79 79 78 78 R = 0.336, Min.fun. = 0.527, = 0.565, Ra = 0.277 Try 55, CC All/Weak 82.01 / 75.40, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.83 % BG = 0.271 for 90 atoms Peaks: 99 94 92 91 90 88 88 87 87 87 -86 86 85 84 83 80 -80 80 -79 79 79 78 Fragments: 8 7 6 6 6 4 4 4 3 3 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.24 % BG = 0.306 for 94 atoms Peaks: 99 96 94 91 90 90 87 -87 85 84 84 82 82 80 79 76 76 76 75 74 74 73 72 Fragments: 7 7 6 6 5 5 4 4 4 3 3 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 56:20/t Peaks 99 97 95 93 93 89 86 86 86 85 84 84 80 77 75 73 71 70 70 R = 0.382, Min.fun. = 0.448, = 0.556, Ra = 0.262 Try 56:40/t Peaks 99 88 79 77 74 74 72 67 67 62 61 58 58 58 57 56 56 55 55 R = 0.377, Min.fun. = 0.473, = 0.553, Ra = 0.269 Try 56:60/t Peaks 99 93 79 67 62 61 61 58 58 56 53 53 52 52 51 50 50 49 47 R = 0.427, Min.fun. = 0.421, = 0.565, Ra = 0.255 Try 56:80/t Peaks 99 76 74 69 64 63 59 56 54 53 52 49 47 46 45 44 43 43 43 R = 0.421, Min.fun. = 0.416, = 0.554, Ra = 0.256 Try 56:100 Peaks 99 98 96 94 92 92 92 89 88 86 84 84 83 82 82 81 81 80 80 79 R = 0.339, Min.fun. = 0.478, = 0.581, Ra = 0.249 Try 56, CC All/Weak 80.56 / 73.10, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 57:20/t Peaks 99 98 90 87 81 78 77 73 71 71 70 67 66 66 64 64 63 63 60 R = 0.415, Min.fun. = 0.454, = 0.558, Ra = 0.262 Try 57:40/t Peaks 99 93 88 79 78 75 74 74 72 71 70 70 67 67 65 64 62 62 61 R = 0.364, Min.fun. = 0.481, = 0.560, Ra = 0.280 Try 57:60/t Peaks 99 94 93 85 84 77 73 72 71 71 70 69 67 65 65 60 60 60 59 R = 0.372, Min.fun. = 0.497, = 0.560, Ra = 0.276 Try 57:80/t Peaks 99 99 89 85 84 78 78 77 74 72 72 71 71 70 69 68 68 66 65 R = 0.373, Min.fun. = 0.460, = 0.565, Ra = 0.268 Try 57:100 Peaks 99 91 91 88 86 86 84 82 82 80 79 79 79 79 78 78 77 77 76 76 R = 0.339, Min.fun. = 0.508, = 0.574, Ra = 0.281 Try 57, CC All/Weak 80.58 / 73.24, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 58:20/t Peaks 99 94 79 76 75 75 75 68 66 63 63 62 60 60 59 58 57 56 56 R = 0.400, Min.fun. = 0.448, = 0.553, Ra = 0.259 Try 58:40/t Peaks 99 97 94 94 91 89 84 82 78 77 75 74 72 72 72 70 70 69 69 R = 0.380, Min.fun. = 0.478, = 0.559, Ra = 0.268 Try 58:60/t Peaks 99 95 95 91 90 90 88 87 80 78 77 76 74 69 66 64 63 62 62 R = 0.387, Min.fun. = 0.485, = 0.562, Ra = 0.273 Try 58:80/t Peaks 99 85 70 64 61 59 57 56 55 53 50 48 48 48 48 45 45 42 41 R = 0.443, Min.fun. = 0.425, = 0.531, Ra = 0.266 Try 58:100 Peaks 99 96 95 95 94 92 91 91 91 91 89 87 86 85 85 85 84 84 82 82 R = 0.358, Min.fun. = 0.511, = 0.557, Ra = 0.271 Try 58, CC All/Weak 79.87 / 72.36, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 59:20/t Peaks 99 97 90 85 79 68 68 68 67 66 58 57 55 53 52 51 48 46 45 R = 0.404, Min.fun. = 0.345, = 0.592, Ra = 0.228 Try 59:40/t Peaks 99 80 77 75 60 59 52 50 49 48 48 47 46 43 42 42 42 41 41 R = 0.448, Min.fun. = 0.421, = 0.524, Ra = 0.249 Try 59:60/t Peaks 99 97 93 91 91 84 82 76 70 68 68 67 67 65 64 62 61 60 60 R = 0.400, Min.fun. = 0.451, = 0.530, Ra = 0.260 Try 59:80/t Peaks 99 84 76 70 67 55 53 52 51 50 49 46 46 45 45 45 43 42 40 R = 0.436, Min.fun. = 0.422, = 0.546, Ra = 0.260 Try 59:100 Peaks 99 98 97 96 96 94 94 94 93 93 92 92 91 90 90 90 88 88 88 88 R = 0.344, Min.fun. = 0.513, = 0.574, Ra = 0.267 Try 59, CC All/Weak 81.05 / 73.96, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 60:20/t Peaks 99 87 84 80 65 61 61 55 55 54 52 51 50 49 49 48 48 47 47 R = 0.424, Min.fun. = 0.446, = 0.549, Ra = 0.265 Try 60:40/t Peaks 99 83 83 81 78 76 75 70 64 64 63 62 61 61 59 55 55 54 54 R = 0.414, Min.fun. = 0.429, = 0.552, Ra = 0.246 Try 60:60/t Peaks 99 76 71 66 64 63 62 59 58 53 52 49 48 48 48 47 47 46 45 R = 0.443, Min.fun. = 0.428, = 0.546, Ra = 0.258 Try 60:80/t Peaks 99 92 82 77 71 70 62 59 59 59 57 52 51 51 48 47 47 47 47 R = 0.390, Min.fun. = 0.444, = 0.570, Ra = 0.249 Try 60:100 Peaks 99 96 93 90 90 89 89 89 87 87 87 84 84 83 82 82 82 80 80 80 R = 0.349, Min.fun. = 0.529, = 0.570, Ra = 0.278 Try 60, CC All/Weak 80.21 / 72.83, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 61:20/t Peaks 99 79 73 73 73 71 68 68 67 65 65 64 63 61 60 59 57 57 57 R = 0.367, Min.fun. = 0.486, = 0.568, Ra = 0.279 Try 61:40/t Peaks 99 90 85 82 73 72 72 70 70 69 69 69 66 66 65 65 65 64 64 R = 0.381, Min.fun. = 0.517, = 0.552, Ra = 0.282 Try 61:60/t Peaks 99 85 83 80 79 78 78 75 75 74 74 71 70 68 65 64 63 62 61 R = 0.393, Min.fun. = 0.459, = 0.548, Ra = 0.266 Try 61:80/t Peaks 99 90 89 87 84 83 82 82 79 78 77 75 66 65 64 64 64 64 60 R = 0.366, Min.fun. = 0.478, = 0.560, Ra = 0.269 Try 61:100 Peaks 99 97 96 96 89 89 87 86 85 84 84 81 81 80 80 79 79 78 77 77 R = 0.333, Min.fun. = 0.499, = 0.585, Ra = 0.260 Try 61, CC All/Weak 82.05 / 75.38, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.49 % BG = 0.258 for 86 atoms Peaks: 99 97 96 92 92 90 87 87 86 84 83 82 82 -81 81 81 80 -79 -79 78 78 75 Fragments: 11 9 8 4 3 3 3 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.96 % BG = 0.300 for 97 atoms Peaks: 99 93 92 90 89 86 86 82 77 76 -75 74 74 73 72 72 71 71 71 70 70 -70 Fragments: 8 8 8 6 6 6 5 5 4 4 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 62:20/t Peaks 99 86 70 66 64 63 63 61 55 52 52 50 50 50 49 48 48 47 47 R = 0.377, Min.fun. = 0.416, = 0.568, Ra = 0.241 Try 62:40/t Peaks 99 82 70 68 66 65 64 64 63 63 63 62 61 60 60 59 58 57 57 R = 0.388, Min.fun. = 0.470, = 0.545, Ra = 0.274 Try 62:60/t Peaks 99 92 83 82 82 82 81 75 72 71 69 69 69 63 60 60 60 58 57 R = 0.379, Min.fun. = 0.459, = 0.551, Ra = 0.267 Try 62:80/t Peaks 99 96 93 87 85 81 81 79 78 77 77 74 73 71 67 65 64 64 62 R = 0.384, Min.fun. = 0.461, = 0.551, Ra = 0.267 Try 62:100 Peaks 99 96 90 90 89 88 87 86 85 85 83 83 82 82 82 81 80 79 79 79 R = 0.326, Min.fun. = 0.512, = 0.563, Ra = 0.275 Try 62, CC All/Weak 81.70 / 74.79, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.47 % BG = 0.236 for 86 atoms Peaks: 99 97 97 96 94 92 91 91 90 90 88 88 -87 87 -86 -85 85 -84 83 83 81 81 Fragments: 7 6 6 5 4 4 4 4 4 3 3 3 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.08 % BG = 0.290 for 90 atoms Peaks: 99 -99 96 95 94 94 93 93 89 88 88 87 -86 86 84 82 81 79 78 78 78 78 Fragments: 7 6 6 5 5 5 5 4 4 4 4 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 63:20/t Peaks 99 89 85 74 73 71 71 70 66 64 64 62 62 62 61 61 61 61 59 R = 0.402, Min.fun. = 0.469, = 0.535, Ra = 0.268 Try 63:40/t Peaks 99 99 95 88 83 81 80 80 80 77 74 74 72 71 70 67 66 65 65 R = 0.391, Min.fun. = 0.480, = 0.545, Ra = 0.271 Try 63:60/t Peaks 99 95 90 77 73 73 72 71 70 70 69 68 68 67 66 64 64 63 59 R = 0.380, Min.fun. = 0.466, = 0.556, Ra = 0.266 Try 63:80/t Peaks 99 99 95 94 89 89 87 85 82 81 81 80 80 79 79 77 77 77 76 R = 0.328, Min.fun. = 0.495, = 0.562, Ra = 0.272 Try 63:100 Peaks 99 99 99 97 93 93 91 90 89 89 89 88 88 88 87 87 87 86 83 83 R = 0.324, Min.fun. = 0.497, = 0.569, Ra = 0.264 Try 63, CC All/Weak 81.54 / 74.44, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.57 % BG = 0.231 for 83 atoms Peaks: 99 99 -95 95 95 -90 90 90 89 89 87 86 86 -86 84 83 83 82 81 -81 81 Fragments: 10 7 6 6 5 3 3 3 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.83 % BG = 0.298 for 94 atoms Peaks: 99 98 93 88 -88 87 86 84 81 78 77 76 75 74 73 73 73 72 71 71 71 71 70 Fragments: 8 7 7 6 5 4 4 3 3 3 3 3 3 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 64:20/t Peaks 99 94 89 88 82 74 71 70 69 65 62 62 61 61 60 60 58 57 56 R = 0.397, Min.fun. = 0.450, = 0.552, Ra = 0.256 Try 64:40/t Peaks 99 85 82 76 75 70 69 69 65 62 61 61 60 60 56 55 54 52 52 R = 0.431, Min.fun. = 0.446, = 0.534, Ra = 0.290 Try 64:60/t Peaks 99 85 78 68 67 67 67 66 65 64 64 62 62 61 61 59 59 57 56 R = 0.390, Min.fun. = 0.449, = 0.562, Ra = 0.255 Try 64:80/t Peaks 99 96 89 87 85 83 82 82 81 80 79 79 78 75 74 73 72 71 71 R = 0.400, Min.fun. = 0.486, = 0.559, Ra = 0.280 Try 64:100 Peaks 99 96 89 87 87 87 87 86 86 86 86 85 85 85 85 82 82 81 81 80 R = 0.338, Min.fun. = 0.511, = 0.562, Ra = 0.275 Try 64, CC All/Weak 81.09 / 73.98, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 65:20/t Peaks 99 87 83 77 77 72 63 62 62 61 54 53 49 49 49 48 48 47 47 R = 0.372, Min.fun. = 0.458, = 0.552, Ra = 0.268 Try 65:40/t Peaks 99 78 77 73 56 55 46 46 46 46 46 45 45 44 44 44 44 43 42 R = 0.448, Min.fun. = 0.417, = 0.531, Ra = 0.262 Try 65:60/t Peaks 99 89 85 80 70 70 67 66 66 62 60 60 59 57 57 54 53 53 53 R = 0.401, Min.fun. = 0.453, = 0.562, Ra = 0.253 Try 65:80/t Peaks 99 85 83 76 73 67 66 65 64 60 58 57 57 55 55 55 54 53 52 R = 0.403, Min.fun. = 0.462, = 0.575, Ra = 0.259 Try 65:100 Peaks 99 98 93 92 92 92 92 91 91 91 90 90 89 89 88 88 87 86 85 85 R = 0.342, Min.fun. = 0.515, = 0.571, Ra = 0.266 Try 65, CC All/Weak 81.02 / 73.90, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 66:20/t Peaks 99 75 74 65 55 51 49 43 43 42 42 41 41 40 39 39 39 38 38 R = 0.440, Min.fun. = 0.381, = 0.559, Ra = 0.244 Try 66:40/t Peaks 99 89 84 83 76 69 66 61 61 58 56 56 56 56 54 54 53 52 51 R = 0.419, Min.fun. = 0.435, = 0.540, Ra = 0.262 Try 66:60/t Peaks 99 85 81 78 77 72 71 71 71 70 70 69 68 67 66 66 64 64 63 R = 0.403, Min.fun. = 0.490, = 0.551, Ra = 0.266 Try 66:80/t Peaks 99 95 85 84 84 80 72 70 70 69 68 64 64 63 61 59 58 57 54 R = 0.405, Min.fun. = 0.451, = 0.548, Ra = 0.252 Try 66:100 Peaks 99 93 93 90 88 87 86 85 85 85 84 84 83 83 83 82 82 81 81 80 R = 0.387, Min.fun. = 0.504, = 0.550, Ra = 0.273 Try 66, CC All/Weak 78.49 / 70.61, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 67:20/t Peaks 99 93 90 85 83 76 75 74 73 73 70 69 68 67 67 66 64 64 61 R = 0.404, Min.fun. = 0.461, = 0.553, Ra = 0.265 Try 67:40/t Peaks 99 85 78 69 67 62 59 58 58 57 56 56 54 54 54 53 52 52 51 R = 0.389, Min.fun. = 0.458, = 0.559, Ra = 0.262 Try 67:60/t Peaks 99 82 81 80 77 73 73 72 71 69 67 65 64 64 63 62 62 60 60 R = 0.384, Min.fun. = 0.479, = 0.544, Ra = 0.270 Try 67:80/t Peaks 99 91 87 81 79 77 71 70 69 66 65 65 64 62 62 62 62 62 61 R = 0.422, Min.fun. = 0.439, = 0.534, Ra = 0.258 Try 67:100 Peaks 99 90 90 90 87 87 86 85 85 84 83 82 82 82 81 81 80 78 77 77 R = 0.344, Min.fun. = 0.471, = 0.570, Ra = 0.256 Try 67, CC All/Weak 80.71 / 73.43, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 68:20/t Peaks 99 97 92 91 87 86 83 83 82 81 78 78 72 70 68 66 66 66 66 R = 0.367, Min.fun. = 0.490, = 0.559, Ra = 0.272 Try 68:40/t Peaks 99 98 90 89 89 85 82 81 80 76 74 73 72 72 68 68 67 67 66 R = 0.372, Min.fun. = 0.480, = 0.555, Ra = 0.272 Try 68:60/t Peaks 99 95 93 84 82 81 77 77 72 72 70 69 68 67 65 63 63 63 62 R = 0.378, Min.fun. = 0.457, = 0.555, Ra = 0.263 Try 68:80/t Peaks 99 84 83 70 70 69 69 68 68 67 64 63 63 60 59 57 56 55 55 R = 0.386, Min.fun. = 0.469, = 0.557, Ra = 0.271 Try 68:100 Peaks 99 96 95 94 93 93 89 88 85 83 83 82 81 81 81 81 81 79 79 79 R = 0.351, Min.fun. = 0.520, = 0.576, Ra = 0.263 Try 68, CC All/Weak 80.82 / 73.67, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 69:20/t Peaks 99 94 88 85 85 84 82 82 82 82 71 69 68 65 64 63 62 59 58 R = 0.391, Min.fun. = 0.467, = 0.555, Ra = 0.274 Try 69:40/t Peaks 99 98 95 91 91 90 82 79 74 74 73 72 70 70 69 68 68 68 67 R = 0.434, Min.fun. = 0.448, = 0.546, Ra = 0.268 Try 69:60/t Peaks 99 97 97 94 92 92 90 88 87 83 80 78 78 74 74 74 73 73 71 R = 0.375, Min.fun. = 0.498, = 0.548, Ra = 0.274 Try 69:80/t Peaks 99 88 84 81 81 74 72 71 68 68 67 67 64 64 62 61 61 59 59 R = 0.374, Min.fun. = 0.464, = 0.545, Ra = 0.270 Try 69:100 Peaks 99 98 96 94 92 91 91 90 89 89 89 89 89 88 87 86 86 86 86 85 R = 0.350, Min.fun. = 0.508, = 0.554, Ra = 0.270 Try 69, CC All/Weak 79.69 / 72.00, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 70:20/t Peaks 99 98 89 88 83 83 82 78 76 75 74 73 70 66 66 66 62 62 62 R = 0.374, Min.fun. = 0.438, = 0.572, Ra = 0.263 Try 70:40/t Peaks 99 85 82 80 78 77 75 75 69 65 64 64 64 63 62 61 60 60 60 R = 0.363, Min.fun. = 0.435, = 0.564, Ra = 0.256 Try 70:60/t Peaks 99 97 72 70 66 65 65 64 64 63 60 59 58 58 56 54 54 54 54 R = 0.405, Min.fun. = 0.439, = 0.561, Ra = 0.260 Try 70:80/t Peaks 99 94 88 85 80 77 77 74 69 66 65 64 62 60 60 58 57 57 57 R = 0.438, Min.fun. = 0.435, = 0.531, Ra = 0.296 Try 70:100 Peaks 99 97 97 96 95 94 94 93 93 93 93 92 92 90 89 89 89 88 88 88 R = 0.348, Min.fun. = 0.496, = 0.560, Ra = 0.268 Try 70, CC All/Weak 80.51 / 73.25, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 71:20/t Peaks 99 86 79 72 72 68 67 66 64 64 63 55 55 55 53 53 53 51 50 R = 0.428, Min.fun. = 0.411, = 0.535, Ra = 0.263 Try 71:40/t Peaks 99 78 72 60 58 50 49 48 45 44 43 43 42 41 41 40 39 38 38 R = 0.447, Min.fun. = 0.425, = 0.539, Ra = 0.262 Try 71:60/t Peaks 99 96 87 84 83 78 78 76 74 74 72 72 71 69 69 66 64 64 62 R = 0.392, Min.fun. = 0.462, = 0.551, Ra = 0.271 Try 71:80/t Peaks 99 96 74 74 65 65 60 60 58 58 57 56 55 55 54 53 53 52 52 R = 0.417, Min.fun. = 0.477, = 0.531, Ra = 0.281 Try 71:100 Peaks 99 97 96 96 93 90 90 89 89 87 87 86 85 84 83 83 82 81 81 79 R = 0.324, Min.fun. = 0.484, = 0.571, Ra = 0.266 Try 71, CC All/Weak 80.88 / 73.40, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 72:20/t Peaks 99 81 79 78 72 71 70 70 67 66 65 64 64 64 64 61 60 60 59 R = 0.370, Min.fun. = 0.463, = 0.562, Ra = 0.271 Try 72:40/t Peaks 99 73 68 68 63 61 60 59 59 56 56 55 54 53 53 53 53 52 52 R = 0.373, Min.fun. = 0.453, = 0.561, Ra = 0.269 Try 72:60/t Peaks 99 92 89 88 86 83 82 81 80 79 79 77 76 75 75 74 71 71 69 R = 0.382, Min.fun. = 0.501, = 0.549, Ra = 0.274 Try 72:80/t Peaks 99 98 98 82 79 78 77 76 75 75 70 69 68 64 64 63 62 61 61 R = 0.395, Min.fun. = 0.513, = 0.573, Ra = 0.279 Try 72:100 Peaks 99 97 93 92 92 91 91 91 89 88 88 88 87 87 87 86 86 85 84 83 R = 0.336, Min.fun. = 0.507, = 0.567, Ra = 0.271 Try 72, CC All/Weak 80.43 / 72.87, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 73:20/t Peaks 99 78 66 65 62 60 59 58 57 57 56 55 55 54 53 51 50 50 49 R = 0.390, Min.fun. = 0.438, = 0.565, Ra = 0.257 Try 73:40/t Peaks 99 92 92 92 92 89 84 83 80 77 74 73 69 68 68 67 66 66 65 R = 0.385, Min.fun. = 0.429, = 0.562, Ra = 0.265 Try 73:60/t Peaks 99 82 72 70 70 68 66 66 66 63 63 60 60 58 58 58 57 57 57 R = 0.405, Min.fun. = 0.462, = 0.543, Ra = 0.268 Try 73:80/t Peaks 99 92 91 89 85 83 78 75 74 73 72 72 69 69 67 66 66 63 63 R = 0.373, Min.fun. = 0.480, = 0.573, Ra = 0.268 Try 73:100 Peaks 99 95 88 86 84 84 83 82 81 80 79 78 78 78 78 76 76 76 74 73 R = 0.328, Min.fun. = 0.499, = 0.578, Ra = 0.262 Try 73, CC All/Weak 81.95 / 75.16, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.14 % BG = 0.248 for 85 atoms Peaks: 99 -96 94 94 91 85 84 84 84 -82 82 -81 80 79 79 78 -78 78 77 77 75 75 Fragments: 7 5 5 5 4 4 4 4 4 3 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.29 % BG = 0.300 for 94 atoms Peaks: 99 95 92 89 85 79 79 79 78 77 77 75 -75 74 71 69 69 69 68 68 67 67 66 Fragments: 11 7 6 6 6 5 5 4 4 4 3 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 74:20/t Peaks 99 99 88 77 71 69 69 69 65 65 59 57 57 57 57 56 55 54 53 R = 0.389, Min.fun. = 0.444, = 0.551, Ra = 0.258 Try 74:40/t Peaks 99 96 95 89 88 87 85 78 77 76 69 69 68 68 67 66 65 64 64 R = 0.358, Min.fun. = 0.459, = 0.559, Ra = 0.268 Try 74:60/t Peaks 99 99 98 98 94 90 90 87 86 83 82 82 81 80 80 79 78 76 76 R = 0.364, Min.fun. = 0.486, = 0.556, Ra = 0.269 Try 74:80/t Peaks 99 98 91 91 85 85 85 80 77 77 76 75 73 72 71 70 70 68 66 R = 0.363, Min.fun. = 0.484, = 0.575, Ra = 0.277 Try 74:100 Peaks 99 98 96 94 93 93 89 87 87 86 84 84 84 84 82 82 82 82 80 80 R = 0.340, Min.fun. = 0.504, = 0.580, Ra = 0.266 Try 74, CC All/Weak 81.19 / 74.14, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 75:20/t Peaks 99 94 92 80 79 75 74 70 67 66 64 62 61 60 59 58 57 57 56 R = 0.389, Min.fun. = 0.462, = 0.578, Ra = 0.256 Try 75:40/t Peaks 99 95 93 89 86 81 78 78 76 75 75 72 70 69 68 67 66 64 64 R = 0.349, Min.fun. = 0.445, = 0.559, Ra = 0.257 Try 75:60/t Peaks 99 85 82 63 60 54 53 49 48 47 43 43 42 39 39 39 39 39 38 R = 0.426, Min.fun. = 0.391, = 0.562, Ra = 0.255 Try 75:80/t Peaks 99 92 86 81 59 59 58 57 56 56 54 54 53 53 51 51 50 49 49 R = 0.419, Min.fun. = 0.450, = 0.547, Ra = 0.279 Try 75:100 Peaks 99 97 95 93 91 91 90 89 89 88 86 86 86 86 85 85 85 84 84 84 R = 0.350, Min.fun. = 0.496, = 0.573, Ra = 0.266 Try 75, CC All/Weak 80.31 / 72.96, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 76:20/t Peaks 99 83 66 59 56 52 43 38 36 35 35 32 32 32 32 31 31 30 30 R = 0.479, Min.fun. = 0.378, = 0.557, Ra = 0.265 Try 76:40/t Peaks 99 85 81 78 75 73 71 69 68 67 63 63 58 58 58 57 57 56 56 R = 0.386, Min.fun. = 0.477, = 0.562, Ra = 0.254 Try 76:60/t Peaks 99 97 81 74 70 65 63 59 54 54 53 51 50 50 49 49 48 47 47 R = 0.451, Min.fun. = 0.441, = 0.559, Ra = 0.267 Try 76:80/t Peaks 99 82 80 79 65 64 61 59 58 57 56 56 55 53 52 51 50 50 49 R = 0.384, Min.fun. = 0.478, = 0.564, Ra = 0.264 Try 76:100 Peaks 99 96 92 91 89 89 88 88 87 87 86 86 86 84 84 84 82 81 81 81 R = 0.338, Min.fun. = 0.526, = 0.574, Ra = 0.277 Try 76, CC All/Weak 81.53 / 74.68, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.78 % BG = 0.273 for 90 atoms Peaks: 99 99 98 98 98 97 95 95 95 94 93 93 91 90 -89 87 -87 86 -85 85 84 84 Fragments: 7 7 6 6 5 4 4 4 4 3 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.91 % BG = 0.301 for 95 atoms Peaks: 99 97 96 96 95 94 94 93 91 90 88 88 86 84 84 83 83 82 82 80 79 79 79 Fragments: 8 7 7 7 7 6 6 6 4 3 3 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 77:20/t Peaks 99 87 83 82 71 71 68 67 66 65 65 63 63 62 61 61 60 60 60 R = 0.373, Min.fun. = 0.436, = 0.552, Ra = 0.258 Try 77:40/t Peaks 99 81 77 75 73 73 72 72 71 70 66 66 66 65 64 63 61 61 61 R = 0.379, Min.fun. = 0.438, = 0.573, Ra = 0.250 Try 77:60/t Peaks 99 97 92 82 80 79 77 75 72 71 70 69 68 66 63 63 63 61 60 R = 0.378, Min.fun. = 0.471, = 0.560, Ra = 0.263 Try 77:80/t Peaks 99 96 95 94 89 88 87 87 86 83 82 82 81 81 81 78 74 71 70 R = 0.386, Min.fun. = 0.512, = 0.564, Ra = 0.275 Try 77:100 Peaks 99 97 92 90 90 90 88 86 84 83 79 78 77 77 75 75 74 74 74 74 R = 0.332, Min.fun. = 0.475, = 0.592, Ra = 0.248 Try 77, CC All/Weak 81.91 / 75.17, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.82 % BG = 0.251 for 88 atoms Peaks: 99 94 91 91 91 88 86 83 82 81 81 80 80 77 77 -77 77 76 76 -75 74 -74 Fragments: 7 7 6 6 6 6 4 4 3 3 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.79 % BG = 0.289 for 92 atoms Peaks: 99 99 92 91 89 87 87 84 84 83 83 -80 76 76 75 -74 73 73 73 72 -71 71 Fragments: 11 9 8 6 6 5 5 4 4 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 78:20/t Peaks 99 89 83 79 78 72 71 70 70 69 66 64 63 62 62 62 61 61 61 R = 0.400, Min.fun. = 0.446, = 0.549, Ra = 0.273 Try 78:40/t Peaks 99 94 84 84 82 82 78 77 67 67 66 65 62 62 61 60 59 58 58 R = 0.395, Min.fun. = 0.429, = 0.554, Ra = 0.242 Try 78:60/t Peaks 99 83 81 79 78 76 74 74 72 71 71 70 70 69 69 69 69 67 66 R = 0.385, Min.fun. = 0.569, = 0.562, Ra = 0.287 Try 78:80/t Peaks 99 92 77 73 68 68 67 67 64 61 60 60 57 57 55 54 54 54 53 R = 0.381, Min.fun. = 0.457, = 0.559, Ra = 0.262 Try 78:100 Peaks 99 97 95 95 94 92 91 90 90 87 86 86 85 85 84 84 84 84 82 81 R = 0.353, Min.fun. = 0.505, = 0.563, Ra = 0.269 Try 78, CC All/Weak 80.20 / 72.83, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 79:20/t Peaks 99 87 85 85 84 84 80 79 79 75 74 73 71 70 69 68 66 65 65 R = 0.411, Min.fun. = 0.439, = 0.541, Ra = 0.269 Try 79:40/t Peaks 99 84 83 76 55 52 51 49 47 47 45 45 45 44 44 43 43 43 43 R = 0.436, Min.fun. = 0.421, = 0.549, Ra = 0.269 Try 79:60/t Peaks 99 94 92 87 83 76 76 74 74 73 73 68 67 66 64 62 62 59 59 R = 0.407, Min.fun. = 0.421, = 0.552, Ra = 0.261 Try 79:80/t Peaks 99 86 85 74 74 71 70 68 68 67 63 62 62 61 60 58 57 57 57 R = 0.385, Min.fun. = 0.453, = 0.544, Ra = 0.261 Try 79:100 Peaks 99 93 93 93 93 92 92 90 89 88 88 87 85 85 83 82 81 81 81 80 R = 0.344, Min.fun. = 0.469, = 0.576, Ra = 0.248 Try 79, CC All/Weak 80.21 / 72.55, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 80:20/t Peaks 99 98 97 97 87 86 78 77 75 75 72 72 71 71 70 69 68 68 65 R = 0.430, Min.fun. = 0.467, = 0.534, Ra = 0.287 Try 80:40/t Peaks 99 96 93 90 88 86 85 84 84 77 77 76 75 75 74 73 71 70 69 R = 0.365, Min.fun. = 0.479, = 0.541, Ra = 0.269 Try 80:60/t Peaks 99 87 85 83 83 79 77 76 75 72 71 71 71 71 69 68 68 67 66 R = 0.345, Min.fun. = 0.481, = 0.561, Ra = 0.269 Try 80:80/t Peaks 99 91 87 85 81 78 73 70 69 66 66 64 64 63 63 62 62 61 60 R = 0.361, Min.fun. = 0.507, = 0.559, Ra = 0.279 Try 80:100 Peaks 99 97 92 91 89 88 87 84 84 81 80 80 80 80 80 79 79 78 78 77 R = 0.338, Min.fun. = 0.498, = 0.580, Ra = 0.263 Try 80, CC All/Weak 81.54 / 74.71, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.64 % BG = 0.252 for 87 atoms Peaks: 99 97 95 94 94 91 88 87 86 85 85 -83 83 83 -82 81 80 -80 79 79 -78 77 Fragments: 12 8 6 6 4 4 3 3 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.37 % BG = 0.310 for 93 atoms Peaks: 99 97 96 95 92 92 89 87 85 80 78 76 76 76 74 -74 73 73 73 72 72 72 71 Fragments: 10 8 8 7 7 5 4 3 3 3 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 81:20/t Peaks 99 87 86 67 61 59 57 57 57 56 55 49 48 47 46 44 44 43 40 R = 0.423, Min.fun. = 0.367, = 0.580, Ra = 0.238 Try 81:40/t Peaks 99 86 83 72 71 69 68 68 60 60 58 56 56 55 55 54 54 54 52 R = 0.381, Min.fun. = 0.441, = 0.579, Ra = 0.249 Try 81:60/t Peaks 99 89 89 83 62 62 62 61 58 56 56 55 53 52 51 50 49 48 45 R = 0.405, Min.fun. = 0.400, = 0.563, Ra = 0.244 Try 81:80/t Peaks 99 99 97 88 85 82 81 79 77 73 71 71 67 66 66 66 66 64 64 R = 0.367, Min.fun. = 0.466, = 0.566, Ra = 0.271 Try 81:100 Peaks 99 97 94 89 89 88 85 84 82 81 81 81 80 78 76 76 76 75 75 75 R = 0.365, Min.fun. = 0.474, = 0.582, Ra = 0.256 Try 81, CC All/Weak 79.62 / 72.01, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 82:20/t Peaks 99 91 87 87 77 75 70 69 68 68 68 68 65 63 60 58 58 57 54 R = 0.427, Min.fun. = 0.415, = 0.554, Ra = 0.271 Try 82:40/t Peaks 99 79 78 78 72 69 66 62 62 62 60 58 56 55 55 54 53 53 53 R = 0.376, Min.fun. = 0.459, = 0.555, Ra = 0.265 Try 82:60/t Peaks 99 92 81 78 76 75 75 74 69 67 66 65 64 64 62 62 61 60 59 R = 0.350, Min.fun. = 0.437, = 0.591, Ra = 0.248 Try 82:80/t Peaks 99 84 83 77 76 74 74 72 71 69 67 67 67 66 65 63 63 63 63 R = 0.335, Min.fun. = 0.528, = 0.555, Ra = 0.277 Try 82:100 Peaks 99 98 97 97 96 94 94 93 93 93 90 90 90 90 89 88 88 87 87 86 R = 0.369, Min.fun. = 0.516, = 0.560, Ra = 0.276 Try 82, CC All/Weak 79.92 / 72.61, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 83:20/t Peaks 99 82 74 72 70 69 66 64 64 62 61 59 58 58 57 57 56 55 53 R = 0.400, Min.fun. = 0.440, = 0.557, Ra = 0.267 Try 83:40/t Peaks 99 95 92 89 88 82 79 78 76 73 73 73 71 71 69 64 63 61 59 R = 0.373, Min.fun. = 0.441, = 0.565, Ra = 0.252 Try 83:60/t Peaks 99 90 75 73 66 61 58 58 53 51 50 49 49 46 46 46 45 45 44 R = 0.392, Min.fun. = 0.434, = 0.560, Ra = 0.248 Try 83:80/t Peaks 99 96 81 77 76 75 72 71 68 62 62 61 61 61 60 59 59 54 53 R = 0.388, Min.fun. = 0.455, = 0.563, Ra = 0.248 Try 83:100 Peaks 99 97 97 96 95 94 94 91 90 89 89 88 87 86 86 86 86 85 85 85 R = 0.346, Min.fun. = 0.509, = 0.574, Ra = 0.270 Try 83, CC All/Weak 81.11 / 74.13, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 84:20/t Peaks 99 79 71 59 57 49 44 40 33 33 32 32 31 31 31 30 29 29 28 R = 0.482, Min.fun. = 0.356, = 0.562, Ra = 0.275 Try 84:40/t Peaks 99 97 97 96 96 93 90 89 89 84 82 80 79 79 72 72 70 69 69 R = 0.369, Min.fun. = 0.408, = 0.572, Ra = 0.242 Try 84:60/t Peaks 99 83 81 76 74 72 70 70 68 64 64 62 60 60 57 56 54 53 51 R = 0.378, Min.fun. = 0.432, = 0.564, Ra = 0.248 Try 84:80/t Peaks 99 77 70 69 69 69 66 63 62 56 54 53 53 53 51 49 47 46 44 R = 0.441, Min.fun. = 0.423, = 0.545, Ra = 0.265 Try 84:100 Peaks 99 98 98 94 94 94 93 91 91 90 90 90 89 89 86 86 85 84 84 82 R = 0.376, Min.fun. = 0.491, = 0.559, Ra = 0.268 Try 84, CC All/Weak 79.05 / 71.30, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 85:20/t Peaks 99 83 70 65 64 63 62 61 61 59 57 56 56 55 54 54 53 51 50 R = 0.407, Min.fun. = 0.434, = 0.548, Ra = 0.257 Try 85:40/t Peaks 99 94 93 92 80 79 76 76 73 73 73 71 69 67 66 64 62 60 60 R = 0.417, Min.fun. = 0.455, = 0.547, Ra = 0.276 Try 85:60/t Peaks 99 96 91 88 86 86 86 85 85 84 83 82 81 79 77 76 75 74 73 R = 0.377, Min.fun. = 0.505, = 0.550, Ra = 0.272 Try 85:80/t Peaks 99 93 89 85 83 80 79 75 75 74 73 71 71 70 70 69 69 69 68 R = 0.410, Min.fun. = 0.475, = 0.544, Ra = 0.267 Try 85:100 Peaks 99 96 88 87 86 86 85 84 83 82 82 80 80 80 79 78 78 78 78 78 R = 0.340, Min.fun. = 0.502, = 0.568, Ra = 0.275 Try 85, CC All/Weak 81.13 / 74.10, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 86:20/t Peaks 99 97 96 92 88 87 87 86 83 82 76 75 74 74 73 73 73 72 69 R = 0.395, Min.fun. = 0.484, = 0.543, Ra = 0.276 Try 86:40/t Peaks 99 94 88 85 80 72 71 69 69 69 66 66 64 64 63 63 61 60 60 R = 0.342, Min.fun. = 0.503, = 0.575, Ra = 0.273 Try 86:60/t Peaks 99 96 76 66 54 53 52 52 50 50 47 47 47 47 45 45 45 42 41 R = 0.455, Min.fun. = 0.404, = 0.547, Ra = 0.280 Try 86:80/t Peaks 99 98 86 80 74 69 65 64 63 58 57 57 56 56 55 54 53 53 51 R = 0.434, Min.fun. = 0.456, = 0.539, Ra = 0.264 Try 86:100 Peaks 99 98 98 97 97 97 96 96 95 94 93 91 91 91 91 90 90 89 89 89 R = 0.333, Min.fun. = 0.510, = 0.567, Ra = 0.272 Try 86, CC All/Weak 80.49 / 72.95, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 87:20/t Peaks 99 88 74 67 67 59 58 58 56 56 56 54 53 53 52 51 48 48 48 R = 0.437, Min.fun. = 0.474, = 0.547, Ra = 0.269 Try 87:40/t Peaks 99 87 84 81 81 75 70 67 66 65 64 64 64 63 63 62 62 58 57 R = 0.384, Min.fun. = 0.441, = 0.560, Ra = 0.250 Try 87:60/t Peaks 99 93 81 79 60 59 57 55 54 54 54 53 52 52 50 48 47 47 47 R = 0.452, Min.fun. = 0.420, = 0.538, Ra = 0.262 Try 87:80/t Peaks 99 94 94 91 90 87 83 79 78 76 76 75 74 73 73 72 70 70 68 R = 0.373, Min.fun. = 0.488, = 0.554, Ra = 0.270 Try 87:100 Peaks 99 99 91 91 89 89 88 88 84 83 81 80 79 79 78 78 78 78 78 76 R = 0.353, Min.fun. = 0.503, = 0.584, Ra = 0.265 Try 87, CC All/Weak 80.90 / 73.94, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 88:20/t Peaks 99 84 83 78 53 52 52 46 46 44 43 41 41 40 40 40 39 39 39 R = 0.465, Min.fun. = 0.420, = 0.532, Ra = 0.260 Try 88:40/t Peaks 99 92 63 62 58 51 47 46 45 45 44 44 44 44 44 42 42 41 40 R = 0.474, Min.fun. = 0.418, = 0.526, Ra = 0.283 Try 88:60/t Peaks 99 81 64 63 62 59 57 55 51 51 50 50 48 47 45 45 45 44 44 R = 0.397, Min.fun. = 0.439, = 0.553, Ra = 0.262 Try 88:80/t Peaks 99 79 75 72 71 53 52 51 50 48 47 47 46 46 45 44 43 43 42 R = 0.385, Min.fun. = 0.425, = 0.566, Ra = 0.251 Try 88:100 Peaks 99 97 96 90 88 87 86 85 85 85 84 84 83 83 82 82 82 81 81 81 R = 0.333, Min.fun. = 0.504, = 0.565, Ra = 0.273 Try 88, CC All/Weak 81.28 / 74.19, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 89:20/t Peaks 99 92 63 59 59 58 51 49 48 48 47 46 46 45 44 43 41 40 40 R = 0.422, Min.fun. = 0.411, = 0.553, Ra = 0.274 Try 89:40/t Peaks 99 90 81 77 76 72 72 71 71 68 67 63 62 62 60 59 59 58 56 R = 0.395, Min.fun. = 0.443, = 0.557, Ra = 0.258 Try 89:60/t Peaks 99 88 64 61 60 56 49 49 48 47 46 45 44 44 43 42 42 40 40 R = 0.442, Min.fun. = 0.422, = 0.536, Ra = 0.263 Try 89:80/t Peaks 99 90 90 88 87 84 81 80 77 74 73 71 70 69 65 61 60 60 58 R = 0.390, Min.fun. = 0.445, = 0.539, Ra = 0.246 Try 89:100 Peaks 99 99 96 95 95 93 92 91 91 89 89 89 89 88 88 87 87 87 87 86 R = 0.333, Min.fun. = 0.499, = 0.553, Ra = 0.270 Try 89, CC All/Weak 80.99 / 73.75, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 90:20/t Peaks 99 97 84 79 77 76 71 71 67 66 65 64 59 57 55 54 54 54 51 R = 0.432, Min.fun. = 0.414, = 0.558, Ra = 0.248 Try 90:40/t Peaks 99 97 87 74 67 67 59 58 58 57 57 56 55 54 53 51 51 51 49 R = 0.402, Min.fun. = 0.423, = 0.566, Ra = 0.246 Try 90:60/t Peaks 99 89 89 79 62 61 59 58 57 55 54 54 51 51 51 49 48 48 48 R = 0.387, Min.fun. = 0.425, = 0.574, Ra = 0.249 Try 90:80/t Peaks 99 89 85 76 74 71 69 68 68 65 64 62 61 61 59 59 59 57 56 R = 0.386, Min.fun. = 0.493, = 0.562, Ra = 0.277 Try 90:100 Peaks 99 98 98 94 94 92 90 90 90 88 87 87 86 86 84 83 83 82 82 81 R = 0.338, Min.fun. = 0.502, = 0.558, Ra = 0.268 Try 90, CC All/Weak 80.67 / 73.39, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 91:20/t Peaks 99 96 93 91 91 89 89 87 85 79 75 74 69 64 64 62 62 62 60 R = 0.368, Min.fun. = 0.450, = 0.573, Ra = 0.258 Try 91:40/t Peaks 99 84 81 74 73 71 69 67 66 64 63 63 62 62 61 61 60 57 57 R = 0.354, Min.fun. = 0.478, = 0.573, Ra = 0.265 Try 91:60/t Peaks 99 98 84 78 75 66 65 63 63 58 58 56 54 53 52 52 52 52 51 R = 0.409, Min.fun. = 0.429, = 0.561, Ra = 0.254 Try 91:80/t Peaks 99 80 73 73 59 51 50 49 46 45 45 45 44 43 43 42 41 40 40 R = 0.415, Min.fun. = 0.428, = 0.557, Ra = 0.258 Try 91:100 Peaks 99 98 96 95 95 93 92 90 90 89 88 88 88 88 87 87 87 86 85 85 R = 0.356, Min.fun. = 0.502, = 0.565, Ra = 0.274 Try 91, CC All/Weak 80.90 / 73.95, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 92:20/t Peaks 99 97 88 86 78 74 74 72 69 69 68 67 65 65 64 62 61 60 59 R = 0.390, Min.fun. = 0.505, = 0.563, Ra = 0.275 Try 92:40/t Peaks 99 93 84 75 75 72 71 69 68 67 65 63 62 60 60 59 58 56 51 R = 0.432, Min.fun. = 0.442, = 0.551, Ra = 0.271 Try 92:60/t Peaks 99 93 91 86 84 77 72 71 68 67 66 65 64 63 62 62 61 60 60 R = 0.408, Min.fun. = 0.461, = 0.542, Ra = 0.260 Try 92:80/t Peaks 99 92 68 64 60 55 46 45 43 42 41 40 39 39 39 38 38 37 36 R = 0.432, Min.fun. = 0.400, = 0.571, Ra = 0.245 Try 92:100 Peaks 99 99 98 98 97 90 89 87 87 87 87 87 86 83 83 83 83 82 82 82 R = 0.367, Min.fun. = 0.522, = 0.579, Ra = 0.266 Try 92, CC All/Weak 79.64 / 72.16, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 93:20/t Peaks 99 85 67 64 55 54 44 43 42 40 39 39 39 39 37 36 35 35 34 R = 0.463, Min.fun. = 0.412, = 0.528, Ra = 0.270 Try 93:40/t Peaks 99 82 78 76 74 71 68 66 66 64 60 57 56 55 54 54 53 52 51 R = 0.400, Min.fun. = 0.420, = 0.570, Ra = 0.250 Try 93:60/t Peaks 99 88 78 76 75 74 74 74 73 71 69 68 66 65 63 62 61 61 59 R = 0.344, Min.fun. = 0.466, = 0.580, Ra = 0.264 Try 93:80/t Peaks 99 83 72 66 66 55 52 51 46 45 45 45 44 44 44 44 42 41 41 R = 0.426, Min.fun. = 0.456, = 0.553, Ra = 0.259 Try 93:100 Peaks 99 95 94 92 90 90 90 89 88 87 86 84 84 84 83 83 83 82 81 81 R = 0.350, Min.fun. = 0.505, = 0.567, Ra = 0.261 Try 93, CC All/Weak 80.17 / 72.72, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 94:20/t Peaks 99 96 85 82 80 80 78 78 74 74 70 66 65 65 65 63 63 60 59 R = 0.402, Min.fun. = 0.431, = 0.555, Ra = 0.276 Try 94:40/t Peaks 99 90 74 71 54 53 52 50 48 47 46 46 46 44 43 42 42 42 41 R = 0.445, Min.fun. = 0.418, = 0.550, Ra = 0.270 Try 94:60/t Peaks 99 94 93 84 81 80 79 79 78 76 71 70 70 69 69 68 68 68 67 R = 0.381, Min.fun. = 0.480, = 0.552, Ra = 0.276 Try 94:80/t Peaks 99 88 86 78 74 71 67 66 66 66 60 60 60 58 57 56 56 56 55 R = 0.380, Min.fun. = 0.451, = 0.566, Ra = 0.275 Try 94:100 Peaks 99 96 95 94 93 91 91 90 90 88 87 87 86 86 85 85 85 84 84 84 R = 0.337, Min.fun. = 0.525, = 0.572, Ra = 0.277 Try 94, CC All/Weak 80.95 / 73.81, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 95:20/t Peaks 99 79 78 74 73 70 70 69 68 66 65 65 64 63 61 61 59 59 59 R = 0.387, Min.fun. = 0.486, = 0.563, Ra = 0.275 Try 95:40/t Peaks 99 77 72 61 57 56 50 48 48 48 47 47 46 45 44 43 42 42 42 R = 0.415, Min.fun. = 0.454, = 0.561, Ra = 0.266 Try 95:60/t Peaks 99 92 64 61 59 58 46 46 45 44 43 42 41 38 38 36 35 35 34 R = 0.451, Min.fun. = 0.358, = 0.570, Ra = 0.242 Try 95:80/t Peaks 99 77 71 67 67 65 60 59 59 58 58 57 57 57 56 54 53 53 52 R = 0.389, Min.fun. = 0.445, = 0.562, Ra = 0.265 Try 95:100 Peaks 99 96 92 89 88 87 87 86 86 84 82 82 82 81 80 79 79 78 77 77 R = 0.347, Min.fun. = 0.519, = 0.579, Ra = 0.267 Try 95, CC All/Weak 80.81 / 73.57, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 96:20/t Peaks 99 91 68 67 56 54 54 48 47 47 47 45 45 44 43 43 42 41 41 R = 0.462, Min.fun. = 0.425, = 0.545, Ra = 0.280 Try 96:40/t Peaks 99 73 72 70 64 56 51 46 46 45 45 43 43 43 42 41 40 40 40 R = 0.412, Min.fun. = 0.407, = 0.553, Ra = 0.254 Try 96:60/t Peaks 99 88 79 73 72 71 70 68 66 66 66 65 65 64 63 61 61 60 59 R = 0.402, Min.fun. = 0.466, = 0.550, Ra = 0.260 Try 96:80/t Peaks 99 94 71 70 66 64 64 62 61 58 58 57 56 56 55 55 52 52 52 R = 0.421, Min.fun. = 0.428, = 0.554, Ra = 0.258 Try 96:100 Peaks 99 97 97 96 88 87 86 85 82 81 81 81 80 79 78 76 76 75 75 75 R = 0.350, Min.fun. = 0.493, = 0.587, Ra = 0.261 Try 96, CC All/Weak 80.59 / 73.34, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 97:20/t Peaks 99 87 73 67 66 65 63 59 59 58 56 55 53 53 51 51 48 47 47 R = 0.432, Min.fun. = 0.433, = 0.545, Ra = 0.262 Try 97:40/t Peaks 99 88 88 76 73 70 68 68 68 67 66 63 60 58 56 54 54 51 51 R = 0.397, Min.fun. = 0.393, = 0.576, Ra = 0.240 Try 97:60/t Peaks 99 81 77 75 75 66 66 66 64 63 60 60 60 59 58 58 56 55 54 R = 0.397, Min.fun. = 0.458, = 0.554, Ra = 0.270 Try 97:80/t Peaks 99 87 82 80 75 74 69 66 66 62 60 60 51 51 50 49 48 47 47 R = 0.390, Min.fun. = 0.447, = 0.568, Ra = 0.259 Try 97:100 Peaks 99 96 92 90 90 89 88 88 87 87 85 85 85 84 84 83 82 82 82 82 R = 0.362, Min.fun. = 0.507, = 0.581, Ra = 0.269 Try 97, CC All/Weak 79.57 / 72.03, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 98:20/t Peaks 99 75 71 68 67 65 64 63 60 58 57 55 54 52 52 51 51 51 50 R = 0.377, Min.fun. = 0.446, = 0.594, Ra = 0.253 Try 98:40/t Peaks 99 85 84 84 70 62 57 56 55 52 51 50 49 49 47 45 44 44 43 R = 0.447, Min.fun. = 0.405, = 0.559, Ra = 0.253 Try 98:60/t Peaks 99 89 89 85 81 80 77 73 73 72 70 69 66 65 65 63 60 57 56 R = 0.373, Min.fun. = 0.398, = 0.577, Ra = 0.232 Try 98:80/t Peaks 99 79 74 69 68 68 67 65 65 64 63 62 61 60 60 59 58 58 58 R = 0.370, Min.fun. = 0.477, = 0.568, Ra = 0.266 Try 98:100 Peaks 99 99 98 97 95 93 91 90 88 87 86 86 86 85 85 85 85 84 84 82 R = 0.337, Min.fun. = 0.507, = 0.569, Ra = 0.273 Try 98, CC All/Weak 80.69 / 73.32, best 82.30 / 75.72, best final CC 84.52 ----------------------------------------------------------------------------- Try 99:20/t Peaks 99 93 92 90 88 88 85 82 82 79 78 78 77 75 73 71 71 59 59 R = 0.364, Min.fun. = 0.402, = 0.581, Ra = 0.237 Try 99:40/t Peaks 99 91 82 81 81 80 71 71 69 67 66 64 63 62 62 59 59 58 56 R = 0.412, Min.fun. = 0.478, = 0.553, Ra = 0.278 Try 99:60/t Peaks 99 95 91 91 84 81 77 77 75 75 73 72 72 71 71 68 65 62 61 R = 0.349, Min.fun. = 0.511, = 0.571, Ra = 0.275 Try 99:80/t Peaks 99 75 67 66 62 57 54 53 52 52 51 51 50 50 49 49 46 45 45 R = 0.384, Min.fun. = 0.431, = 0.571, Ra = 0.256 Try 99:100 Peaks 99 95 92 90 90 89 88 88 86 86 85 85 83 83 82 82 82 82 81 80 R = 0.319, Min.fun. = 0.513, = 0.569, Ra = 0.274 Try 99, CC All/Weak 82.26 / 75.50, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.40 % BG = 0.264 for 86 atoms Peaks: 99 98 97 94 93 93 92 91 91 -91 90 89 88 88 87 86 -85 -85 84 83 -82 82 Fragments: 8 8 7 5 4 4 4 4 3 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 84.09 % BG = 0.313 for 93 atoms Peaks: 99 98 95 93 93 91 90 88 88 88 87 87 85 85 85 83 83 81 80 79 -79 79 78 Fragments: 8 7 7 6 6 5 5 4 4 3 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- Try 100:20/t Peaks 99 89 86 79 66 66 64 64 63 62 60 59 59 57 57 56 55 54 54 R = 0.394, Min.fun. = 0.454, = 0.577, Ra = 0.262 Try 100:40/t Peaks 99 84 67 60 58 58 54 53 52 51 51 50 50 47 46 46 46 46 45 R = 0.407, Min.fun. = 0.472, = 0.543, Ra = 0.277 Try 100:60/t Peaks 99 89 84 83 81 80 77 75 72 70 64 62 60 58 55 54 53 51 49 R = 0.404, Min.fun. = 0.422, = 0.571, Ra = 0.252 Try 100:80/t Peaks 99 93 91 88 86 84 83 82 82 79 76 76 74 70 69 69 68 66 66 R = 0.375, Min.fun. = 0.467, = 0.555, Ra = 0.269 Try 100:100 Peaks 99 97 97 96 96 94 94 92 92 91 89 89 88 88 86 86 85 85 83 R = 0.331, Min.fun. = 0.517, = 0.568, Ra = 0.276 Try 100, CC All/Weak 81.49 / 74.48, best 82.30 / 75.72, best final CC 84.52 Peaklist optimization cycle 1 CC = 83.54 % BG = 0.239 for 89 atoms Peaks: 99 99 96 95 95 94 93 92 91 90 -90 89 89 88 87 87 -86 84 -83 83 -81 80 Fragments: 7 7 5 5 5 5 4 4 4 4 4 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 83.91 % BG = 0.308 for 98 atoms Peaks: 99 95 93 89 88 87 87 86 86 86 84 83 83 -79 78 77 77 77 77 77 75 75 74 Fragments: 7 7 7 7 7 6 5 4 4 4 4 4 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Data input and E-values 0.1 - Generate TPR 0.0 - PATS or GROP 0.0 - Full symmetry PSMF 50.2 - FIND 69.5 - PLOP 0.0 - BREF 433.3 - All FFTs 76.0 - All peak-searches 0.2 - Rest ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD finished at 13:51:43 Total time: 628.69 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++