###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Enter Name to be Used for Output Files : Enter Title : Enter One Residue Name per Line as the Standard Three-Letter Code, and optionally, Phi-Psi-Omega Angles (3F), Chi Angles (4F), Disulfide Partner if CYX Residue (I), and D/L Chirality (A1) If Only Residue Names are Entered, the Default is to Build an Extended Conformation Using L-Amino Acids and Zwitterionic Termini Standard Amino Acids: GLY, ALA, VAL, LEU, ILE, SER, THR, CYS, CYX, PRO, PHE, TYR, TRP, HIS, ASP, ASN, GLU, GLN, MET, LYS, ARG, ORN, AIB Alternative Protonation States: CYD, TYD, HID, HIE, HIP, ASH, GLH, LYD N-Terminal Cap Residues: H2N=Deprotonated, FOR=Formyl, ACE=Acetyl, PCA=Pyroglutamic Acid C-Terminal Cap Residues: COH=Protonated, NH2=Amide, NME=N-MethylAmide Use Residue Name=MOL to Start a New Chain, and Use to End Input Enter Residue 1 : Enter Residue 2 : Enter Residue 3 : Enter Residue 4 : Enter Residue 5 : Enter Residue 6 : Enter Residue 7 : Enter Residue 8 : Enter Residue 9 : Enter Residue 10 : Enter Residue 11 : Cyclize the Polypeptide Chain [N] : ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Number of Torsions Used in Derivative Computation : 35 Monte Carlo Minimization Global Search : MCM Iter Current Global Efficiency Accept Status 0 17.6916 Minimum Energy Structure 1 17.6916 1 18.6896 17.6916 1.0000 0.0000 Reject 2 17.6916 17.6916 0.5000 0.0000 Same 3 24.8294 17.6916 0.3333 0.0000 Reject 4 17.6916 17.6916 0.2500 0.0000 Same 5 17.6916 17.6916 0.2000 0.0000 Same 6 18.4946 17.6916 0.1667 0.1667 Accept 7 28.8145 17.6916 0.1429 0.1429 Reject 8 19.4402 17.6916 0.1250 0.1250 Reject 9 18.4946 17.6916 0.1111 0.1111 Same 10 18.4946 17.6916 0.1000 0.1000 Same Minimum Energy Structure 2 15.8174 11 15.8174 15.8174 0.1818 0.1818 Accept 12 15.8174 15.8174 0.1667 0.1667 Same Minimum Energy Structure 3 14.3198 13 14.3198 14.3198 0.2308 0.2308 Accept 14 14.3198 14.3198 0.2143 0.2143 Same 15 14.3198 14.3198 0.2000 0.2000 Same 16 17.4765 14.3198 0.1875 0.1875 Reject 17 15.1230 14.3198 0.1765 0.2353 Accept Minimum Energy Structure 4 4.5555 18 4.5555 4.5555 0.2222 0.2778 Accept Minimum Energy Structure 5 -6.3329 19 -6.3329 -6.3329 0.2632 0.3158 Accept 20 -6.3329 -6.3329 0.2500 0.3000 Same 21 -6.3329 -6.3329 0.2381 0.2857 Same 22 13.8633 -6.3329 0.2273 0.2727 Reject 23 -6.3328 -6.3329 0.2174 0.2609 Same 24 -6.3329 -6.3329 0.2083 0.2500 Same 25 -6.3329 -6.3329 0.2000 0.2400 Same 26 9.3321 -6.3329 0.1923 0.2308 Reject Minimum Energy Structure 6 -7.7049 27 -7.7049 -7.7049 0.2222 0.2593 Accept 28 -7.7049 -7.7049 0.2143 0.2500 Same Minimum Energy Structure 7 -8.7176 29 -8.7176 -8.7176 0.2414 0.2759 Accept 30 -8.7176 -8.7176 0.2333 0.2667 Same 31 -8.6309 -8.7176 0.2258 0.2903 Accept Minimum Energy Structure 8 -9.5798 32 -9.5798 -9.5798 0.2500 0.3125 Accept Minimum Energy Structure 9 -16.1319 33 -16.1319 -16.1319 0.2727 0.3333 Accept 34 -7.0074 -16.1319 0.2647 0.3235 Reject 35 -16.1319 -16.1319 0.2571 0.3143 Same 36 -16.1319 -16.1319 0.2500 0.3056 Same 37 -16.1319 -16.1319 0.2432 0.2973 Same 38 -16.1317 -16.1319 0.2368 0.3158 Accept 39 -8.1807 -16.1319 0.2308 0.3077 Reject 40 -2.8215 -16.1319 0.2250 0.3000 Reject 41 -15.8415 -16.1319 0.2195 0.2927 Reject 42 -16.1319 -16.1319 0.2143 0.3095 Accept 43 -16.1319 -16.1319 0.2093 0.3023 Same 44 -13.4440 -16.1319 0.2045 0.3182 Accept 45 -13.2495 -16.1319 0.2000 0.3333 Accept 46 9.1751 -16.1319 0.1957 0.3261 Reject 47 -5.2367 -16.1319 0.1915 0.3191 Reject 48 -15.4527 -16.1319 0.1875 0.3333 Accept Minimum Energy Structure 10 -18.3520 49 -18.3520 -18.3520 0.2041 0.3469 Accept 50 -15.4527 -18.3520 0.2000 0.3400 Reject 51 -18.3519 -18.3520 0.1961 0.3333 Same 52 -18.3520 -18.3520 0.1923 0.3269 Same 53 4.2241 -18.3520 0.1887 0.3208 Reject 54 -18.3520 -18.3520 0.1852 0.3148 Same 55 -18.3519 -18.3520 0.1818 0.3091 Same 56 -5.5249 -18.3520 0.1786 0.3036 Reject Minimum Energy Structure 11 -18.3747 57 -18.3747 -18.3747 0.1930 0.3158 Accept 58 -15.1412 -18.3747 0.1897 0.3276 Accept 59 -15.2569 -18.3747 0.1864 0.3390 Accept 60 -12.0233 -18.3747 0.1833 0.3333 Reject 61 -0.6888 -18.3747 0.1803 0.3279 Reject 62 2.4752 -18.3747 0.1774 0.3226 Reject 63 -6.2707 -18.3747 0.1746 0.3175 Reject 64 -15.2569 -18.3747 0.1719 0.3125 Same 65 4.1184 -18.3747 0.1692 0.3077 Reject 66 -15.2569 -18.3747 0.1667 0.3030 Same 67 -16.1319 -18.3747 0.1642 0.3134 Accept 68 0.5919 -18.3747 0.1618 0.3088 Reject 69 -18.3747 -18.3747 0.1594 0.3188 Accept 70 -7.2354 -18.3747 0.1571 0.3143 Reject 71 -7.0074 -18.3747 0.1549 0.3099 Reject 72 -18.3747 -18.3747 0.1528 0.3056 Same 73 -15.8994 -18.3747 0.1507 0.3014 Reject 74 -18.3746 -18.3747 0.1486 0.2973 Same 75 -18.3747 -18.3747 0.1467 0.2933 Same 76 -18.3744 -18.3747 0.1447 0.3026 Accept 77 -8.7216 -18.3747 0.1429 0.2987 Reject 78 -6.6109 -18.3747 0.1410 0.2949 Reject 79 -18.3747 -18.3747 0.1392 0.3038 Accept 80 10.9987 -18.3747 0.1375 0.3000 Reject 81 4.2382 -18.3747 0.1358 0.2963 Reject 82 -17.7879 -18.3747 0.1341 0.2927 Reject 83 -18.3746 -18.3747 0.1325 0.2892 Same 84 -18.3747 -18.3747 0.1310 0.2857 Same 85 -18.3747 -18.3747 0.1294 0.2824 Same 86 26.9665 -18.3747 0.1279 0.2791 Reject 87 -15.3675 -18.3747 0.1264 0.2759 Reject 88 -18.3747 -18.3747 0.1250 0.2727 Same 89 -18.3747 -18.3747 0.1236 0.2697 Same 90 -18.3747 -18.3747 0.1222 0.2667 Same 91 -16.1319 -18.3747 0.1209 0.2747 Accept 92 -15.8415 -18.3747 0.1196 0.2826 Accept 93 -15.8415 -18.3747 0.1183 0.2796 Same 94 -15.8413 -18.3747 0.1170 0.2872 Accept 95 -15.6552 -18.3747 0.1158 0.2947 Accept 96 -13.3771 -18.3747 0.1146 0.2917 Reject 97 -15.6552 -18.3747 0.1134 0.2887 Same 98 -15.2547 -18.3747 0.1122 0.2959 Accept 99 -15.2546 -18.3747 0.1111 0.2929 Same 100 -15.2547 -18.3747 0.1100 0.2900 Same MCM Iter Current Global Efficiency Accept Status 101 -15.2547 -18.3747 0.1089 0.2871 Same 102 9.7495 -18.3747 0.1078 0.2843 Reject 103 -15.2547 -18.3747 0.1068 0.2816 Same 104 -15.2547 -18.3747 0.1058 0.2788 Same 105 -7.0967 -18.3747 0.1048 0.2762 Reject 106 -15.2546 -18.3747 0.1038 0.2736 Same 107 -15.2546 -18.3747 0.1028 0.2710 Same 108 13.5890 -18.3747 0.1019 0.2685 Reject 109 -15.2546 -18.3747 0.1009 0.2661 Same 110 -15.6552 -18.3747 0.1000 0.2727 Accept 111 -15.6552 -18.3747 0.0991 0.2703 Same 112 -13.3012 -18.3747 0.0982 0.2768 Accept 113 -13.7722 -18.3747 0.0973 0.2832 Accept 114 11.5825 -18.3747 0.0965 0.2807 Reject 115 -14.2466 -18.3747 0.0957 0.2870 Accept 116 -2.3900 -18.3747 0.0948 0.2845 Reject 117 -7.6880 -18.3747 0.0940 0.2821 Reject 118 -14.2466 -18.3747 0.0932 0.2797 Same 119 -14.2466 -18.3747 0.0924 0.2773 Same 120 -1.9384 -18.3747 0.0917 0.2750 Reject 121 -11.9865 -18.3747 0.0909 0.2727 Reject 122 -2.5391 -18.3747 0.0902 0.2705 Reject 123 -9.2110 -18.3747 0.0894 0.2683 Reject 124 -14.4506 -18.3747 0.0887 0.2742 Accept 125 -14.4506 -18.3747 0.0880 0.2720 Same 126 -12.0725 -18.3747 0.0873 0.2698 Reject 127 -14.4505 -18.3747 0.0866 0.2677 Same 128 -14.4506 -18.3747 0.0859 0.2656 Same 129 -14.4506 -18.3747 0.0853 0.2636 Same 130 -9.8629 -18.3747 0.0846 0.2692 Accept 131 -9.8629 -18.3747 0.0840 0.2672 Same 132 -9.8629 -18.3747 0.0833 0.2652 Same 133 -9.8629 -18.3747 0.0827 0.2632 Same 134 -6.9546 -18.3747 0.0821 0.2687 Accept 135 10.0622 -18.3747 0.0815 0.2667 Reject 136 -3.4779 -18.3747 0.0809 0.2721 Accept 137 3.2843 -18.3747 0.0803 0.2701 Reject 138 -3.4779 -18.3747 0.0797 0.2681 Same 139 -8.1652 -18.3747 0.0791 0.2734 Accept 140 -6.9502 -18.3747 0.0786 0.2786 Accept 141 9.2724 -18.3747 0.0780 0.2766 Reject 142 -6.9502 -18.3747 0.0775 0.2746 Same 143 -6.9502 -18.3747 0.0769 0.2727 Same 144 -11.7926 -18.3747 0.0764 0.2778 Accept 145 -5.0669 -18.3747 0.0759 0.2759 Reject 146 -11.7926 -18.3747 0.0753 0.2740 Same 147 -11.7926 -18.3747 0.0748 0.2721 Same 148 -9.4141 -18.3747 0.0743 0.2703 Reject 149 3.0004 -18.3747 0.0738 0.2685 Reject 150 22.0892 -18.3747 0.0733 0.2667 Reject 151 7.5445 -18.3747 0.0728 0.2649 Reject 152 -11.7925 -18.3747 0.0724 0.2632 Same 153 -7.8921 -18.3747 0.0719 0.2614 Reject 154 -11.7926 -18.3747 0.0714 0.2597 Same 155 19.7556 -18.3747 0.0710 0.2581 Reject 156 7.5445 -18.3747 0.0705 0.2564 Reject 157 -11.7925 -18.3747 0.0701 0.2548 Same 158 -11.7926 -18.3747 0.0696 0.2532 Same 159 -4.7378 -18.3747 0.0692 0.2516 Reject 160 -13.2523 -18.3747 0.0688 0.2563 Accept 161 -13.2523 -18.3747 0.0683 0.2547 Same 162 -13.2522 -18.3747 0.0679 0.2593 Accept 163 2.3563 -18.3747 0.0675 0.2577 Reject 164 -13.2523 -18.3747 0.0671 0.2622 Accept 165 -13.2523 -18.3747 0.0667 0.2606 Same 166 -13.2523 -18.3747 0.0663 0.2590 Same 167 3.1550 -18.3747 0.0659 0.2575 Reject 168 -13.2523 -18.3747 0.0655 0.2560 Same 169 -13.2523 -18.3747 0.0651 0.2544 Same 170 -15.9848 -18.3747 0.0647 0.2588 Accept 171 1.4438 -18.3747 0.0643 0.2573 Reject 172 -15.9848 -18.3747 0.0640 0.2558 Same 173 -2.0562 -18.3747 0.0636 0.2543 Reject 174 -8.3225 -18.3747 0.0632 0.2529 Reject 175 -4.0387 -18.3747 0.0629 0.2514 Reject 176 -15.9848 -18.3747 0.0625 0.2500 Same 177 -15.9848 -18.3747 0.0621 0.2486 Same 178 -9.0740 -18.3747 0.0618 0.2472 Reject 179 -15.9848 -18.3747 0.0615 0.2458 Same 180 -15.9848 -18.3747 0.0611 0.2444 Same 181 -7.4871 -18.3747 0.0608 0.2431 Reject 182 -9.6034 -18.3747 0.0604 0.2418 Reject 183 26.4498 -18.3747 0.0601 0.2404 Reject 184 -15.9848 -18.3747 0.0598 0.2391 Same 185 -15.9848 -18.3747 0.0595 0.2378 Same 186 -17.7879 -18.3747 0.0591 0.2419 Accept 187 -7.5536 -18.3747 0.0588 0.2406 Reject 188 -17.7879 -18.3747 0.0585 0.2394 Same 189 -5.1404 -18.3747 0.0582 0.2381 Reject 190 -6.3882 -18.3747 0.0579 0.2368 Reject 191 14.9106 -18.3747 0.0576 0.2356 Reject 192 -17.7879 -18.3747 0.0573 0.2344 Same 193 -12.3018 -18.3747 0.0570 0.2332 Reject 194 -17.7879 -18.3747 0.0567 0.2320 Same 195 -17.7879 -18.3747 0.0564 0.2308 Same 196 -17.7879 -18.3747 0.0561 0.2296 Same 197 -17.7879 -18.3747 0.0558 0.2284 Same 198 -17.7879 -18.3747 0.0556 0.2273 Same 199 -17.7879 -18.3747 0.0553 0.2261 Same 200 -17.7879 -18.3747 0.0550 0.2250 Same MCM Iter Current Global Efficiency Accept Status 201 -17.7879 -18.3747 0.0547 0.2239 Same 202 -5.1404 -18.3747 0.0545 0.2228 Reject 203 -17.7879 -18.3747 0.0542 0.2217 Same 204 -17.7879 -18.3747 0.0539 0.2206 Same 205 -13.6681 -18.3747 0.0537 0.2195 Reject 206 -17.7879 -18.3747 0.0534 0.2184 Same 207 -17.7879 -18.3747 0.0531 0.2174 Same 208 -17.7879 -18.3747 0.0529 0.2163 Same 209 -17.7879 -18.3747 0.0526 0.2153 Same 210 -8.3225 -18.3747 0.0524 0.2143 Reject 211 -9.8998 -18.3747 0.0521 0.2133 Reject 212 -17.7879 -18.3747 0.0519 0.2123 Same 213 6.0804 -18.3747 0.0516 0.2113 Reject 214 -17.7879 -18.3747 0.0514 0.2103 Same 215 -17.7879 -18.3747 0.0512 0.2093 Same 216 -17.7879 -18.3747 0.0509 0.2083 Same 217 -13.5612 -18.3747 0.0507 0.2074 Reject 218 2.2957 -18.3747 0.0505 0.2064 Reject 219 -17.7879 -18.3747 0.0502 0.2055 Same 220 -17.3671 -18.3747 0.0500 0.2091 Accept 221 -17.3671 -18.3747 0.0498 0.2081 Same 222 -17.3671 -18.3747 0.0495 0.2072 Same 223 -17.3671 -18.3747 0.0493 0.2063 Same 224 -17.3670 -18.3747 0.0491 0.2054 Same 225 -16.9776 -18.3747 0.0489 0.2089 Accept 226 -17.7879 -18.3747 0.0487 0.2124 Accept 227 -14.1739 -18.3747 0.0485 0.2115 Reject 228 -17.7879 -18.3747 0.0482 0.2105 Same 229 -3.1836 -18.3747 0.0480 0.2096 Reject 230 -17.7879 -18.3747 0.0478 0.2087 Same 231 -17.7879 -18.3747 0.0476 0.2078 Same 232 -17.7879 -18.3747 0.0474 0.2069 Same 233 -17.2286 -18.3747 0.0472 0.2103 Accept 234 -17.2286 -18.3747 0.0470 0.2094 Same 235 -9.2665 -18.3747 0.0468 0.2085 Reject 236 -17.2286 -18.3747 0.0466 0.2076 Same 237 -17.2286 -18.3747 0.0464 0.2068 Same 238 -13.1667 -18.3747 0.0462 0.2059 Reject 239 -17.2286 -18.3747 0.0460 0.2050 Same 240 -17.2286 -18.3747 0.0458 0.2042 Same 241 -17.2286 -18.3747 0.0456 0.2033 Same 242 -17.2286 -18.3747 0.0455 0.2025 Same 243 -17.2286 -18.3747 0.0453 0.2016 Same 244 0.9353 -18.3747 0.0451 0.2008 Reject 245 -4.0445 -18.3747 0.0449 0.2000 Reject 246 -17.2286 -18.3747 0.0447 0.1992 Same 247 -9.9915 -18.3747 0.0445 0.1984 Reject 248 7.3434 -18.3747 0.0444 0.1976 Reject 249 -17.2286 -18.3747 0.0442 0.1968 Same 250 -17.2286 -18.3747 0.0440 0.1960 Same 251 -17.2286 -18.3747 0.0438 0.1952 Same 252 -17.2286 -18.3747 0.0437 0.1944 Same 253 -17.2286 -18.3747 0.0435 0.1937 Same 254 4.0046 -18.3747 0.0433 0.1929 Reject 255 -17.2286 -18.3747 0.0431 0.1922 Same 256 -17.2286 -18.3747 0.0430 0.1914 Same 257 -17.2286 -18.3747 0.0428 0.1907 Same 258 0.9403 -18.3747 0.0426 0.1899 Reject 259 -17.2286 -18.3747 0.0425 0.1892 Same 260 -10.4376 -18.3747 0.0423 0.1885 Reject 261 -17.2286 -18.3747 0.0421 0.1877 Same 262 -17.2286 -18.3747 0.0420 0.1870 Same 263 -10.2874 -18.3747 0.0418 0.1863 Reject 264 -17.2286 -18.3747 0.0417 0.1856 Same 265 -17.2286 -18.3747 0.0415 0.1849 Same 266 -13.9057 -18.3747 0.0414 0.1842 Reject 267 1.3063 -18.3747 0.0412 0.1835 Reject 268 9.3802 -18.3747 0.0410 0.1828 Reject 269 -17.2285 -18.3747 0.0409 0.1859 Accept 270 -17.2286 -18.3747 0.0407 0.1889 Accept 271 -4.0445 -18.3747 0.0406 0.1882 Reject 272 -17.2286 -18.3747 0.0404 0.1875 Same 273 13.3605 -18.3747 0.0403 0.1868 Reject 274 -17.2286 -18.3747 0.0401 0.1861 Same 275 -17.7879 -18.3747 0.0400 0.1891 Accept 276 -17.7879 -18.3747 0.0399 0.1884 Same 277 -17.7879 -18.3747 0.0397 0.1877 Same 278 1.1070 -18.3747 0.0396 0.1871 Reject 279 -0.5994 -18.3747 0.0394 0.1864 Reject 280 -14.5595 -18.3747 0.0393 0.1857 Reject 281 12.1191 -18.3747 0.0391 0.1851 Reject 282 3.1662 -18.3747 0.0390 0.1844 Reject 283 -7.5536 -18.3747 0.0389 0.1837 Reject 284 -17.7879 -18.3747 0.0387 0.1831 Same 285 -17.7879 -18.3747 0.0386 0.1825 Same 286 -12.4733 -18.3747 0.0385 0.1818 Reject 287 -9.4518 -18.3747 0.0383 0.1812 Reject 288 -5.1404 -18.3747 0.0382 0.1806 Reject 289 -17.7879 -18.3747 0.0381 0.1799 Same 290 -17.7879 -18.3747 0.0379 0.1793 Same 291 -17.7879 -18.3747 0.0378 0.1787 Same 292 -14.1739 -18.3747 0.0377 0.1781 Reject 293 -17.7879 -18.3747 0.0375 0.1775 Same 294 -14.1739 -18.3747 0.0374 0.1769 Reject 295 -16.9776 -18.3747 0.0373 0.1797 Accept 296 -8.0832 -18.3747 0.0372 0.1791 Reject 297 -12.7799 -18.3747 0.0370 0.1785 Reject 298 7.3808 -18.3747 0.0369 0.1779 Reject 299 -17.3671 -18.3747 0.0368 0.1806 Accept 300 11.4084 -18.3747 0.0367 0.1800 Reject MCM Iter Current Global Efficiency Accept Status 301 -4.8296 -18.3747 0.0365 0.1794 Reject 302 -15.6665 -18.3747 0.0364 0.1821 Accept 303 -5.9258 -18.3747 0.0363 0.1815 Reject 304 -9.9616 -18.3747 0.0362 0.1842 Accept 305 2.7925 -18.3747 0.0361 0.1836 Reject 306 -1.4477 -18.3747 0.0359 0.1830 Reject 307 -15.5755 -18.3747 0.0358 0.1857 Accept 308 -8.2466 -18.3747 0.0357 0.1851 Reject 309 -3.1218 -18.3747 0.0356 0.1845 Reject 310 13.5818 -18.3747 0.0355 0.1839 Reject 311 11.4541 -18.3747 0.0354 0.1833 Reject 312 -15.5755 -18.3747 0.0353 0.1827 Same 313 -6.5512 -18.3747 0.0351 0.1821 Reject 314 4.9825 -18.3747 0.0350 0.1815 Reject 315 -15.5755 -18.3747 0.0349 0.1810 Same 316 -5.8788 -18.3747 0.0348 0.1804 Reject 317 -15.5755 -18.3747 0.0347 0.1798 Same 318 -15.5755 -18.3747 0.0346 0.1792 Same 319 -15.5755 -18.3747 0.0345 0.1787 Same 320 -15.5755 -18.3747 0.0344 0.1781 Same 321 -9.9616 -18.3747 0.0343 0.1776 Reject 322 -17.3671 -18.3747 0.0342 0.1801 Accept 323 -18.3747 -18.3747 0.0341 0.1827 Accept 324 -6.3995 -18.3747 0.0340 0.1821 Reject 325 -18.3747 -18.3747 0.0338 0.1815 Same 326 -9.8280 -18.3747 0.0337 0.1810 Reject 327 -18.3746 -18.3747 0.0336 0.1835 Accept 328 -0.7769 -18.3747 0.0335 0.1829 Reject 329 -8.7215 -18.3747 0.0334 0.1824 Reject 330 -18.3747 -18.3747 0.0333 0.1818 Same 331 -10.3541 -18.3747 0.0332 0.1813 Reject 332 3.2432 -18.3747 0.0331 0.1807 Reject 333 3.2083 -18.3747 0.0330 0.1802 Reject 334 -4.9153 -18.3747 0.0329 0.1796 Reject 335 -5.9741 -18.3747 0.0328 0.1791 Reject 336 -18.3747 -18.3747 0.0327 0.1786 Same 337 -18.3747 -18.3747 0.0326 0.1780 Same 338 -18.3747 -18.3747 0.0325 0.1775 Same 339 -18.3520 -18.3747 0.0324 0.1799 Accept 340 -18.3520 -18.3747 0.0324 0.1794 Same 341 -17.3132 -18.3747 0.0323 0.1818 Accept 342 -17.3132 -18.3747 0.0322 0.1813 Same 343 -17.3132 -18.3747 0.0321 0.1808 Same 344 -2.1286 -18.3747 0.0320 0.1802 Reject 345 -14.8360 -18.3747 0.0319 0.1826 Accept 346 -14.8360 -18.3747 0.0318 0.1821 Same 347 -14.6273 -18.3747 0.0317 0.1844 Accept 348 1.0592 -18.3747 0.0316 0.1839 Reject 349 -14.6273 -18.3747 0.0315 0.1834 Same 350 -14.6272 -18.3747 0.0314 0.1857 Accept 351 -14.6272 -18.3747 0.0313 0.1852 Same 352 -14.6270 -18.3747 0.0312 0.1875 Accept 353 -14.6273 -18.3747 0.0312 0.1898 Accept 354 10.2884 -18.3747 0.0311 0.1893 Reject 355 -14.6273 -18.3747 0.0310 0.1887 Same 356 -11.0435 -18.3747 0.0309 0.1882 Reject 357 -14.6273 -18.3747 0.0308 0.1877 Same 358 -14.6272 -18.3747 0.0307 0.1872 Same 359 -15.2492 -18.3747 0.0306 0.1894 Accept 360 -15.2492 -18.3747 0.0306 0.1889 Same 361 -11.8654 -18.3747 0.0305 0.1884 Reject 362 -15.2492 -18.3747 0.0304 0.1878 Same 363 -15.2492 -18.3747 0.0303 0.1873 Same 364 -16.9097 -18.3747 0.0302 0.1896 Accept 365 10.4322 -18.3747 0.0301 0.1890 Reject 366 -16.9097 -18.3747 0.0301 0.1885 Same 367 -12.1827 -18.3747 0.0300 0.1880 Reject 368 -16.0512 -18.3747 0.0299 0.1902 Accept 369 -5.4541 -18.3747 0.0298 0.1897 Reject 370 -16.0512 -18.3747 0.0297 0.1892 Same 371 -2.8008 -18.3747 0.0296 0.1887 Reject 372 -16.0512 -18.3747 0.0296 0.1882 Same 373 -3.2939 -18.3747 0.0295 0.1877 Reject 374 19.7439 -18.3747 0.0294 0.1872 Reject 375 -16.0512 -18.3747 0.0293 0.1867 Same 376 11.6551 -18.3747 0.0293 0.1862 Reject 377 -12.9350 -18.3747 0.0292 0.1857 Reject 378 -16.0512 -18.3747 0.0291 0.1852 Same 379 -16.0512 -18.3747 0.0290 0.1847 Same 380 -16.0512 -18.3747 0.0289 0.1842 Same 381 -6.9387 -18.3747 0.0289 0.1837 Reject 382 -16.0512 -18.3747 0.0288 0.1832 Same 383 -7.0603 -18.3747 0.0287 0.1828 Reject 384 -1.9301 -18.3747 0.0286 0.1823 Reject 385 -16.0512 -18.3747 0.0286 0.1818 Same 386 -16.0512 -18.3747 0.0285 0.1813 Same 387 -16.0512 -18.3747 0.0284 0.1809 Same 388 -8.1937 -18.3747 0.0284 0.1804 Reject 389 -10.6300 -18.3747 0.0283 0.1799 Reject 390 -0.0107 -18.3747 0.0282 0.1795 Reject 391 -16.0512 -18.3747 0.0281 0.1790 Same 392 15.2562 -18.3747 0.0281 0.1786 Reject 393 -16.0512 -18.3747 0.0280 0.1781 Same 394 -16.0512 -18.3747 0.0279 0.1777 Same 395 1.8519 -18.3747 0.0278 0.1772 Reject 396 -10.6299 -18.3747 0.0278 0.1768 Reject 397 -16.0512 -18.3747 0.0277 0.1763 Same 398 5.5031 -18.3747 0.0276 0.1759 Reject 399 -16.0512 -18.3747 0.0276 0.1754 Same 400 -3.3263 -18.3747 0.0275 0.1750 Reject MCM Iter Current Global Efficiency Accept Status 401 -16.0512 -18.3747 0.0274 0.1746 Same 402 -16.0511 -18.3747 0.0274 0.1741 Same 403 2.0775 -18.3747 0.0273 0.1737 Reject 404 -16.0512 -18.3747 0.0272 0.1733 Same 405 -14.5027 -18.3747 0.0272 0.1728 Reject 406 -8.1492 -18.3747 0.0271 0.1724 Reject 407 -16.0512 -18.3747 0.0270 0.1720 Same 408 -16.0512 -18.3747 0.0270 0.1716 Same 409 -16.0512 -18.3747 0.0269 0.1711 Same 410 -16.0512 -18.3747 0.0268 0.1707 Same 411 -6.9881 -18.3747 0.0268 0.1703 Reject 412 11.7371 -18.3747 0.0267 0.1699 Reject 413 -16.0512 -18.3747 0.0266 0.1695 Same 414 -16.0512 -18.3747 0.0266 0.1691 Same 415 -16.0512 -18.3747 0.0265 0.1687 Same 416 6.9813 -18.3747 0.0264 0.1683 Reject 417 -16.0512 -18.3747 0.0264 0.1679 Same 418 -16.0512 -18.3747 0.0263 0.1675 Same 419 -16.0512 -18.3747 0.0263 0.1671 Same 420 -10.0760 -18.3747 0.0262 0.1667 Reject 421 -16.0512 -18.3747 0.0261 0.1663 Same 422 -16.0512 -18.3747 0.0261 0.1659 Same 423 -12.9350 -18.3747 0.0260 0.1655 Reject 424 -16.0512 -18.3747 0.0259 0.1651 Same 425 -16.0512 -18.3747 0.0259 0.1647 Same 426 12.7011 -18.3747 0.0258 0.1643 Reject 427 -16.0512 -18.3747 0.0258 0.1639 Same 428 -10.6767 -18.3747 0.0257 0.1636 Reject 429 -14.5027 -18.3747 0.0256 0.1632 Reject 430 1.6079 -18.3747 0.0256 0.1628 Reject 431 -16.0512 -18.3747 0.0255 0.1624 Same 432 8.7417 -18.3747 0.0255 0.1620 Reject 433 -16.0512 -18.3747 0.0254 0.1617 Same 434 -16.0512 -18.3747 0.0253 0.1613 Same 435 -16.0512 -18.3747 0.0253 0.1609 Same 436 -9.7860 -18.3747 0.0252 0.1606 Reject 437 -16.0512 -18.3747 0.0252 0.1602 Same 438 9.0413 -18.3747 0.0251 0.1598 Reject 439 -16.0512 -18.3747 0.0251 0.1595 Same 440 -16.0512 -18.3747 0.0250 0.1591 Same 441 -10.0627 -18.3747 0.0249 0.1587 Reject 442 -16.0512 -18.3747 0.0249 0.1584 Same 443 6.9773 -18.3747 0.0248 0.1580 Reject 444 -2.3263 -18.3747 0.0248 0.1577 Reject 445 -16.0512 -18.3747 0.0247 0.1573 Same 446 -16.0512 -18.3747 0.0247 0.1570 Same 447 -12.6190 -18.3747 0.0246 0.1566 Reject 448 -2.0576 -18.3747 0.0246 0.1562 Reject 449 -16.0512 -18.3747 0.0245 0.1559 Same 450 -8.1492 -18.3747 0.0244 0.1556 Reject 451 -12.9350 -18.3747 0.0244 0.1552 Reject 452 -16.0512 -18.3747 0.0243 0.1549 Same 453 -12.9350 -18.3747 0.0243 0.1545 Reject 454 8.7417 -18.3747 0.0242 0.1542 Reject 455 1.7393 -18.3747 0.0242 0.1538 Reject Minimum Energy Structure 12 -18.4788 456 -18.4788 -18.4788 0.0263 0.1557 Accept 457 -18.3746 -18.4788 0.0263 0.1575 Accept 458 3.8670 -18.4788 0.0262 0.1572 Reject 459 -18.3747 -18.4788 0.0261 0.1569 Same 460 -16.2085 -18.4788 0.0261 0.1587 Accept 461 -16.2085 -18.4788 0.0260 0.1584 Same 462 -16.1319 -18.4788 0.0260 0.1602 Accept 463 -1.8106 -18.4788 0.0259 0.1598 Reject 464 -16.1319 -18.4788 0.0259 0.1595 Same 465 3.4623 -18.4788 0.0258 0.1591 Reject 466 -16.1319 -18.4788 0.0258 0.1588 Same 467 -16.1318 -18.4788 0.0257 0.1606 Accept 468 -15.6552 -18.4788 0.0256 0.1624 Accept 469 -15.6552 -18.4788 0.0256 0.1620 Same 470 -5.5675 -18.4788 0.0255 0.1617 Reject 471 -15.6551 -18.4788 0.0255 0.1614 Same 472 11.5834 -18.4788 0.0254 0.1610 Reject 473 9.7371 -18.4788 0.0254 0.1607 Reject 474 -15.1182 -18.4788 0.0253 0.1603 Reject 475 2.8705 -18.4788 0.0253 0.1600 Reject 476 5.8569 -18.4788 0.0252 0.1597 Reject 477 -16.3100 -18.4788 0.0252 0.1614 Accept 478 -8.9914 -18.4788 0.0251 0.1611 Reject 479 -16.3100 -18.4788 0.0251 0.1608 Same 480 -14.5135 -18.4788 0.0250 0.1625 Accept 481 -14.5135 -18.4788 0.0249 0.1622 Same 482 -14.5135 -18.4788 0.0249 0.1618 Same 483 -14.5135 -18.4788 0.0248 0.1615 Same 484 -14.5135 -18.4788 0.0248 0.1612 Same 485 11.0967 -18.4788 0.0247 0.1608 Reject 486 -4.8069 -18.4788 0.0247 0.1605 Reject 487 -14.5135 -18.4788 0.0246 0.1602 Same 488 -11.7667 -18.4788 0.0246 0.1598 Reject 489 -14.5135 -18.4788 0.0245 0.1595 Same 490 -14.5135 -18.4788 0.0245 0.1592 Same 491 -17.2119 -18.4788 0.0244 0.1609 Accept 492 8.5263 -18.4788 0.0244 0.1606 Reject 493 -17.3132 -18.4788 0.0243 0.1623 Accept 494 -17.3132 -18.4788 0.0243 0.1619 Same 495 -10.4784 -18.4788 0.0242 0.1616 Reject 496 -10.8598 -18.4788 0.0242 0.1613 Reject 497 -17.3132 -18.4788 0.0241 0.1610 Same 498 4.9233 -18.4788 0.0241 0.1606 Reject 499 14.6423 -18.4788 0.0240 0.1603 Reject 500 -7.0062 -18.4788 0.0240 0.1600 Reject MCM Iter Current Global Efficiency Accept Status 501 -17.8138 -18.4788 0.0240 0.1617 Accept 502 -4.4184 -18.4788 0.0239 0.1614 Reject 503 -17.8138 -18.4788 0.0239 0.1610 Same 504 -7.9502 -18.4788 0.0238 0.1607 Reject 505 -4.8327 -18.4788 0.0238 0.1604 Reject 506 -11.7435 -18.4788 0.0237 0.1601 Reject 507 2.5757 -18.4788 0.0237 0.1598 Reject 508 -18.4554 -18.4788 0.0236 0.1614 Accept 509 -9.3586 -18.4788 0.0236 0.1611 Reject 510 -2.9468 -18.4788 0.0235 0.1608 Reject 511 -18.4553 -18.4788 0.0235 0.1605 Same 512 -16.9776 -18.4788 0.0234 0.1602 Reject 513 -11.1330 -18.4788 0.0234 0.1598 Reject 514 -5.7222 -18.4788 0.0233 0.1595 Reject 515 -11.9291 -18.4788 0.0233 0.1592 Reject 516 -18.4554 -18.4788 0.0233 0.1589 Same 517 -18.4554 -18.4788 0.0232 0.1586 Same 518 -18.4554 -18.4788 0.0232 0.1583 Same 519 3.6377 -18.4788 0.0231 0.1580 Reject 520 -12.0724 -18.4788 0.0231 0.1577 Reject 521 -18.4554 -18.4788 0.0230 0.1574 Same 522 -1.6859 -18.4788 0.0230 0.1571 Reject 523 -18.4554 -18.4788 0.0229 0.1568 Same 524 -1.6859 -18.4788 0.0229 0.1565 Reject 525 3.5139 -18.4788 0.0229 0.1562 Reject 526 0.7442 -18.4788 0.0228 0.1559 Reject 527 -18.4554 -18.4788 0.0228 0.1556 Same 528 -18.4554 -18.4788 0.0227 0.1553 Same 529 -16.7305 -18.4788 0.0227 0.1569 Accept 530 5.2843 -18.4788 0.0226 0.1566 Reject 531 -16.7306 -18.4788 0.0226 0.1563 Same 532 -16.7306 -18.4788 0.0226 0.1560 Same 533 -16.7303 -18.4788 0.0225 0.1576 Accept 534 -16.7306 -18.4788 0.0225 0.1592 Accept 535 -3.4256 -18.4788 0.0224 0.1589 Reject 536 -16.7306 -18.4788 0.0224 0.1586 Same 537 1.5902 -18.4788 0.0223 0.1583 Reject 538 -4.5186 -18.4788 0.0223 0.1580 Reject 539 16.7721 -18.4788 0.0223 0.1577 Reject 540 -16.7306 -18.4788 0.0222 0.1574 Same 541 -16.7306 -18.4788 0.0222 0.1571 Same 542 -16.7306 -18.4788 0.0221 0.1568 Same 543 15.5663 -18.4788 0.0221 0.1565 Reject 544 -16.7306 -18.4788 0.0221 0.1562 Same 545 -16.7306 -18.4788 0.0220 0.1560 Same 546 -16.7306 -18.4788 0.0220 0.1557 Same 547 -16.7306 -18.4788 0.0219 0.1554 Same 548 -16.7306 -18.4788 0.0219 0.1551 Same 549 -7.1666 -18.4788 0.0219 0.1548 Reject 550 -16.7306 -18.4788 0.0218 0.1545 Same 551 -16.7306 -18.4788 0.0218 0.1543 Same 552 -16.7306 -18.4788 0.0217 0.1540 Same 553 -18.3747 -18.4788 0.0217 0.1555 Accept 554 -12.0090 -18.4788 0.0217 0.1552 Reject 555 12.1523 -18.4788 0.0216 0.1550 Reject 556 -12.5457 -18.4788 0.0216 0.1565 Accept 557 -4.6378 -18.4788 0.0215 0.1562 Reject 558 -6.5289 -18.4788 0.0215 0.1559 Reject 559 3.1868 -18.4788 0.0215 0.1556 Reject 560 -12.5457 -18.4788 0.0214 0.1554 Same 561 -11.8654 -18.4788 0.0214 0.1569 Accept 562 -11.8654 -18.4788 0.0214 0.1566 Same 563 -11.8654 -18.4788 0.0213 0.1563 Same 564 -11.8653 -18.4788 0.0213 0.1578 Accept 565 -5.1002 -18.4788 0.0212 0.1575 Reject 566 -11.8655 -18.4788 0.0212 0.1590 Accept 567 35.9810 -18.4788 0.0212 0.1587 Reject 568 26.3272 -18.4788 0.0211 0.1585 Reject 569 -11.8654 -18.4788 0.0211 0.1582 Same 570 -11.8654 -18.4788 0.0211 0.1579 Same 571 -11.8654 -18.4788 0.0210 0.1576 Same 572 -4.3393 -18.4788 0.0210 0.1573 Reject 573 -11.8653 -18.4788 0.0209 0.1588 Accept 574 -0.5721 -18.4788 0.0209 0.1585 Reject 575 15.3626 -18.4788 0.0209 0.1583 Reject 576 -8.4105 -18.4788 0.0208 0.1580 Reject 577 6.6039 -18.4788 0.0208 0.1577 Reject 578 -10.9818 -18.4788 0.0208 0.1574 Reject 579 5.2563 -18.4788 0.0207 0.1572 Reject 580 -11.8655 -18.4788 0.0207 0.1586 Accept 581 -11.8654 -18.4788 0.0207 0.1583 Same 582 -6.3428 -18.4788 0.0206 0.1598 Accept 583 -1.2962 -18.4788 0.0206 0.1595 Reject 584 -10.6890 -18.4788 0.0205 0.1610 Accept 585 -8.4105 -18.4788 0.0205 0.1607 Reject 586 -10.6890 -18.4788 0.0205 0.1604 Same 587 -6.5792 -18.4788 0.0204 0.1618 Accept 588 -6.5792 -18.4788 0.0204 0.1616 Same 589 -2.8497 -18.4788 0.0204 0.1613 Reject 590 2.1487 -18.4788 0.0203 0.1610 Reject 591 -6.5792 -18.4788 0.0203 0.1607 Same 592 -6.5792 -18.4788 0.0203 0.1605 Same 593 -0.2657 -18.4788 0.0202 0.1602 Reject 594 -6.5792 -18.4788 0.0202 0.1599 Same 595 -5.4131 -18.4788 0.0202 0.1597 Reject 596 -6.5792 -18.4788 0.0201 0.1594 Same 597 5.7676 -18.4788 0.0201 0.1591 Reject 598 -6.5792 -18.4788 0.0201 0.1589 Same 599 7.9451 -18.4788 0.0200 0.1586 Reject 600 -10.9281 -18.4788 0.0200 0.1600 Accept MONTE -- Termination based on Overall Search Efficiency Global Minimum Energy Value : -18.4788