NSTEP = 1 TIME(PS) = 0.00050 TEMP(K) = 0.00 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -933.4084 BOND = 17.6624 ANGLE = 54.1617 DIHED = 269.9416 1-4 NB = 88.0044 1-4 EEL = 1326.1645 VDWAALS = -49.1867 EELEC = -2086.7405 EGB = -553.4158 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7646 Energy for replicate 3 = -32.7646 Energy for replicate 4 = -32.7646 Energy for replicate 5 = -32.7646 Energy for replicate 6 = -32.7646 Energy for replicate 7 = -32.7646 Energy for replicate 8 = -32.7646 Energy for replicate 9 = -32.7646 Energy for replicate 10 = -32.7646 Energy for replicate 11 = -32.7646 Energy for replicate 12 = -32.7646 Energy for replicate 13 = -32.7646 Energy for replicate 14 = -32.7646 Energy for replicate 15 = -32.7646 Energy for replicate 16 = -29.4626 Energy for replicate 17 = -29.4626 Energy for replicate 18 = -29.4626 Energy for replicate 19 = -29.4626 Energy for replicate 20 = -29.4626 Energy for replicate 21 = -29.4626 Energy for replicate 22 = -29.4626 Energy for replicate 23 = -29.4626 Energy for replicate 24 = -29.4626 Energy for replicate 25 = -29.4626 Energy for replicate 26 = -29.4626 Energy for replicate 27 = -29.4626 Energy for replicate 28 = -29.4626 Energy for replicate 29 = -29.4626 Energy for replicate 30 = -29.4626 Total Energy of replicates = -933.4084 NEB RMS = 0.000000 NSTEP = 2 TIME(PS) = 0.00100 TEMP(K) = 0.16 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -806.5659 BOND = 52.4916 ANGLE = 63.1548 DIHED = 337.1635 1-4 NB = 108.0483 1-4 EEL = 1335.9376 VDWAALS = -50.7621 EELEC = -2095.7207 EGB = -556.8788 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7647 Energy for replicate 2 = -32.7602 Energy for replicate 3 = -32.7602 Energy for replicate 4 = -32.7602 Energy for replicate 5 = -32.7602 Energy for replicate 6 = -32.7602 Energy for replicate 7 = -32.7602 Energy for replicate 8 = -32.7602 Energy for replicate 9 = -32.7602 Energy for replicate 10 = -32.7602 Energy for replicate 11 = -32.7602 Energy for replicate 12 = -32.7602 Energy for replicate 13 = -32.7602 Energy for replicate 14 = -32.7602 Energy for replicate 15 = -32.7587 Energy for replicate 16 = -21.0107 Energy for replicate 17 = -21.0107 Energy for replicate 18 = -21.0107 Energy for replicate 19 = -21.0107 Energy for replicate 20 = -21.0107 Energy for replicate 21 = -21.0107 Energy for replicate 22 = -21.0107 Energy for replicate 23 = -21.0107 Energy for replicate 24 = -21.0107 Energy for replicate 25 = -21.0107 Energy for replicate 26 = -21.0107 Energy for replicate 27 = -21.0107 Energy for replicate 28 = -21.0107 Energy for replicate 29 = -21.0107 Energy for replicate 30 = -21.0113 Total Energy of replicates = -806.5659 NEB RMS = 0.000000 NSTEP = 3 TIME(PS) = 0.00150 TEMP(K) = 0.89 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -589.1453 BOND = 21.7757 ANGLE = 151.6021 DIHED = 464.9430 1-4 NB = 138.0139 1-4 EEL = 1343.9847 VDWAALS = -50.1440 EELEC = -2101.2585 EGB = -558.0621 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7647 Energy for replicate 2 = -32.7450 Energy for replicate 3 = -32.7450 Energy for replicate 4 = -32.7450 Energy for replicate 5 = -32.7450 Energy for replicate 6 = -32.7450 Energy for replicate 7 = -32.7450 Energy for replicate 8 = -32.7450 Energy for replicate 9 = -32.7450 Energy for replicate 10 = -32.7450 Energy for replicate 11 = -32.7450 Energy for replicate 12 = -32.7450 Energy for replicate 13 = -32.7450 Energy for replicate 14 = -32.7449 Energy for replicate 15 = -32.7248 Energy for replicate 16 = -6.5358 Energy for replicate 17 = -6.5358 Energy for replicate 18 = -6.5358 Energy for replicate 19 = -6.5358 Energy for replicate 20 = -6.5358 Energy for replicate 21 = -6.5358 Energy for replicate 22 = -6.5358 Energy for replicate 23 = -6.5358 Energy for replicate 24 = -6.5358 Energy for replicate 25 = -6.5358 Energy for replicate 26 = -6.5358 Energy for replicate 27 = -6.5358 Energy for replicate 28 = -6.5358 Energy for replicate 29 = -6.5358 Energy for replicate 30 = -6.4698 Total Energy of replicates = -589.1453 NEB RMS = 0.000000 NSTEP = 4 TIME(PS) = 0.00200 TEMP(K) = 1.96 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -211.4015 BOND = 57.1540 ANGLE = 311.8566 DIHED = 575.1236 1-4 NB = 202.2768 1-4 EEL = 1349.5484 VDWAALS = -45.2454 EELEC = -2103.6383 EGB = -558.4771 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7647 Energy for replicate 2 = -32.7306 Energy for replicate 3 = -32.7306 Energy for replicate 4 = -32.7306 Energy for replicate 5 = -32.7306 Energy for replicate 6 = -32.7306 Energy for replicate 7 = -32.7306 Energy for replicate 8 = -32.7306 Energy for replicate 9 = -32.7306 Energy for replicate 10 = -32.7306 Energy for replicate 11 = -32.7306 Energy for replicate 12 = -32.7306 Energy for replicate 13 = -32.7306 Energy for replicate 14 = -32.7306 Energy for replicate 15 = -32.6533 Energy for replicate 16 = 18.6207 Energy for replicate 17 = 18.6207 Energy for replicate 18 = 18.6207 Energy for replicate 19 = 18.6207 Energy for replicate 20 = 18.6207 Energy for replicate 21 = 18.6207 Energy for replicate 22 = 18.6207 Energy for replicate 23 = 18.6207 Energy for replicate 24 = 18.6207 Energy for replicate 25 = 18.6207 Energy for replicate 26 = 18.6207 Energy for replicate 27 = 18.6207 Energy for replicate 28 = 18.6207 Energy for replicate 29 = 18.6207 Energy for replicate 30 = 18.8243 Total Energy of replicates = -211.4015 NEB RMS = 0.000000 NSTEP = 5 TIME(PS) = 0.00250 TEMP(K) = 5.22 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 510.4406 BOND = 303.3095 ANGLE = 521.1816 DIHED = 652.4257 1-4 NB = 372.6687 1-4 EEL = 1352.0929 VDWAALS = -30.0293 EELEC = -2102.5245 EGB = -558.6839 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7648 Energy for replicate 2 = -32.7185 Energy for replicate 3 = -32.7185 Energy for replicate 4 = -32.7185 Energy for replicate 5 = -32.7185 Energy for replicate 6 = -32.7185 Energy for replicate 7 = -32.7185 Energy for replicate 8 = -32.7185 Energy for replicate 9 = -32.7185 Energy for replicate 10 = -32.7185 Energy for replicate 11 = -32.7185 Energy for replicate 12 = -32.7185 Energy for replicate 13 = -32.7185 Energy for replicate 14 = -32.7185 Energy for replicate 15 = -32.5353 Energy for replicate 16 = 66.6884 Energy for replicate 17 = 66.6884 Energy for replicate 18 = 66.6884 Energy for replicate 19 = 66.6884 Energy for replicate 20 = 66.6884 Energy for replicate 21 = 66.6884 Energy for replicate 22 = 66.6884 Energy for replicate 23 = 66.6884 Energy for replicate 24 = 66.6884 Energy for replicate 25 = 66.6884 Energy for replicate 26 = 66.6884 Energy for replicate 27 = 66.6884 Energy for replicate 28 = 66.6884 Energy for replicate 29 = 66.7255 Energy for replicate 30 = 67.4067 Total Energy of replicates = 510.4406 NEB RMS = 0.000000 NSTEP = 6 TIME(PS) = 0.00300 TEMP(K) = 26.30 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 2083.2925 BOND = 841.6884 ANGLE = 769.9783 DIHED = 703.0448 1-4 NB = 1062.6737 1-4 EEL = 1350.3402 VDWAALS = 10.2817 EELEC = -2095.5946 EGB = -559.1200 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7648 Energy for replicate 2 = -32.7095 Energy for replicate 3 = -32.7095 Energy for replicate 4 = -32.7095 Energy for replicate 5 = -32.7095 Energy for replicate 6 = -32.7095 Energy for replicate 7 = -32.7095 Energy for replicate 8 = -32.7095 Energy for replicate 9 = -32.7095 Energy for replicate 10 = -32.7095 Energy for replicate 11 = -32.7095 Energy for replicate 12 = -32.7095 Energy for replicate 13 = -32.7095 Energy for replicate 14 = -32.7095 Energy for replicate 15 = -32.3738 Energy for replicate 16 = 171.2248 Energy for replicate 17 = 171.2248 Energy for replicate 18 = 171.2248 Energy for replicate 19 = 171.2248 Energy for replicate 20 = 171.2248 Energy for replicate 21 = 171.2248 Energy for replicate 22 = 171.2248 Energy for replicate 23 = 171.2248 Energy for replicate 24 = 171.2248 Energy for replicate 25 = 171.2248 Energy for replicate 26 = 171.2248 Energy for replicate 27 = 171.2248 Energy for replicate 28 = 171.1104 Energy for replicate 29 = 173.0053 Energy for replicate 30 = 174.8417 Total Energy of replicates = 2083.2925 NEB RMS = 0.000000 NSTEP = 7 TIME(PS) = 0.00350 TEMP(K) = 921.35 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 8208.9419 BOND = 1739.4861 ANGLE = 1060.6110 DIHED = 734.4040 1-4 NB = 5866.0691 1-4 EEL = 1342.7327 VDWAALS = 104.7801 EELEC = -2079.4339 EGB = -559.7072 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7648 Energy for replicate 2 = -32.7032 Energy for replicate 3 = -32.7032 Energy for replicate 4 = -32.7032 Energy for replicate 5 = -32.7032 Energy for replicate 6 = -32.7032 Energy for replicate 7 = -32.7032 Energy for replicate 8 = -32.7032 Energy for replicate 9 = -32.7032 Energy for replicate 10 = -32.7032 Energy for replicate 11 = -32.7032 Energy for replicate 12 = -32.7032 Energy for replicate 13 = -32.7032 Energy for replicate 14 = -32.7032 Energy for replicate 15 = -32.1747 Energy for replicate 16 = 568.1204 Energy for replicate 17 = 568.1204 Energy for replicate 18 = 568.1204 Energy for replicate 19 = 568.1204 Energy for replicate 20 = 568.1204 Energy for replicate 21 = 568.1204 Energy for replicate 22 = 568.1204 Energy for replicate 23 = 568.1204 Energy for replicate 24 = 568.1204 Energy for replicate 25 = 568.1204 Energy for replicate 26 = 568.1204 Energy for replicate 27 = 568.1204 Energy for replicate 28 = 614.5800 Energy for replicate 29 = 590.4776 Energy for replicate 30 = 676.5199 Total Energy of replicates = 8208.9419 NEB RMS = 0.000000 NSTEP = 8 TIME(PS) = 0.00400 TEMP(K) = 6498.05 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 27812.6978 BOND = 3136.2312 ANGLE = 1440.1866 DIHED = 750.4238 1-4 NB = 23497.9296 1-4 EEL = 1346.2460 VDWAALS = 263.2114 EELEC = -2060.8746 EGB = -560.6563 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7649 Energy for replicate 2 = -32.6986 Energy for replicate 3 = -32.6986 Energy for replicate 4 = -32.6986 Energy for replicate 5 = -32.6986 Energy for replicate 6 = -32.6986 Energy for replicate 7 = -32.6986 Energy for replicate 8 = -32.6986 Energy for replicate 9 = -32.6986 Energy for replicate 10 = -32.6986 Energy for replicate 11 = -32.6986 Energy for replicate 12 = -32.6986 Energy for replicate 13 = -32.6986 Energy for replicate 14 = -32.6986 Energy for replicate 15 = -31.9542 Energy for replicate 16 = 1012.9185 Energy for replicate 17 = 1012.9185 Energy for replicate 18 = 1012.9185 Energy for replicate 19 = 1012.9185 Energy for replicate 20 = 1012.9185 Energy for replicate 21 = 1012.9185 Energy for replicate 22 = 1012.9185 Energy for replicate 23 = 1012.9185 Energy for replicate 24 = 1012.9185 Energy for replicate 25 = 1012.9185 Energy for replicate 26 = 1012.9185 Energy for replicate 27 = 2005.0519 Energy for replicate 28 = 1019.0353 Energy for replicate 29 = 5135.7593 Energy for replicate 30 = 9000.5490 Total Energy of replicates = 27812.6978 NEB RMS = 0.000000 NSTEP = 9 TIME(PS) = 0.00450 TEMP(K) = 17068.36 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 55715.8326 BOND = 5578.7132 ANGLE = 1971.6182 DIHED = 750.6977 1-4 NB = 48262.2553 1-4 EEL = 1351.8719 VDWAALS = 413.7845 EELEC = -2053.8748 EGB = -559.2334 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7649 Energy for replicate 2 = -32.6958 Energy for replicate 3 = -32.6958 Energy for replicate 4 = -32.6958 Energy for replicate 5 = -32.6958 Energy for replicate 6 = -32.6958 Energy for replicate 7 = -32.6958 Energy for replicate 8 = -32.6958 Energy for replicate 9 = -32.6958 Energy for replicate 10 = -32.6958 Energy for replicate 11 = -32.6958 Energy for replicate 12 = -32.6958 Energy for replicate 13 = -32.6958 Energy for replicate 14 = -32.6958 Energy for replicate 15 = -31.7347 Energy for replicate 16 = 1495.1976 Energy for replicate 17 = 1495.1976 Energy for replicate 18 = 1495.1976 Energy for replicate 19 = 1495.1976 Energy for replicate 20 = 1495.1976 Energy for replicate 21 = 1495.1976 Energy for replicate 22 = 1495.1976 Energy for replicate 23 = 1495.1976 Energy for replicate 24 = 1495.1976 Energy for replicate 25 = 1495.1976 Energy for replicate 26 = 1832.9147 Energy for replicate 27 = 1867.6602 Energy for replicate 28 = 3766.0990 Energy for replicate 29 = 8258.0906 Energy for replicate 30 = 25528.6365 Total Energy of replicates = 55715.8326 NEB RMS = 0.000000 NSTEP = 10 TIME(PS) = 0.00500 TEMP(K) = 30003.62 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 117407.8302 BOND = 9219.8025 ANGLE = 2701.8734 DIHED = 738.1012 1-4 NB = 105395.6002 1-4 EEL = 1355.2801 VDWAALS = 642.3883 EELEC = -2092.5453 EGB = -552.6702 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7650 Energy for replicate 2 = -32.6942 Energy for replicate 3 = -32.6942 Energy for replicate 4 = -32.6942 Energy for replicate 5 = -32.6942 Energy for replicate 6 = -32.6942 Energy for replicate 7 = -32.6942 Energy for replicate 8 = -32.6942 Energy for replicate 9 = -32.6942 Energy for replicate 10 = -32.6942 Energy for replicate 11 = -32.6942 Energy for replicate 12 = -32.6942 Energy for replicate 13 = -32.6942 Energy for replicate 14 = -32.6942 Energy for replicate 15 = -31.5351 Energy for replicate 16 = 3741.6599 Energy for replicate 17 = 3741.6599 Energy for replicate 18 = 3741.6599 Energy for replicate 19 = 3741.6599 Energy for replicate 20 = 3741.6599 Energy for replicate 21 = 3741.6599 Energy for replicate 22 = 3741.6599 Energy for replicate 23 = 3741.6599 Energy for replicate 24 = 3741.6599 Energy for replicate 25 = 3743.3734 Energy for replicate 26 = 3567.7154 Energy for replicate 27 = 2901.6281 Energy for replicate 28 = 2973.7668 Energy for replicate 29 = 2573.3653 Energy for replicate 30 = 68462.3668 Total Energy of replicates = 117407.8302 NEB RMS = 0.000000 NSTEP = 11 TIME(PS) = 0.00550 TEMP(K) = 57044.72 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 374267.8284 BOND = 14561.2774 ANGLE = 3689.9359 DIHED = 706.6264 1-4 NB = 350591.9313 1-4 EEL = 1345.0302 VDWAALS = 6061.4966 EELEC = -2150.5607 EGB = -537.9085 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7650 Energy for replicate 2 = -32.6936 Energy for replicate 3 = -32.6936 Energy for replicate 4 = -32.6936 Energy for replicate 5 = -32.6936 Energy for replicate 6 = -32.6936 Energy for replicate 7 = -32.6936 Energy for replicate 8 = -32.6936 Energy for replicate 9 = -32.6936 Energy for replicate 10 = -32.6936 Energy for replicate 11 = -32.6936 Energy for replicate 12 = -32.6936 Energy for replicate 13 = -32.6936 Energy for replicate 14 = -32.6935 Energy for replicate 15 = -31.3700 Energy for replicate 16 = 19324.5561 Energy for replicate 17 = 19324.5561 Energy for replicate 18 = 19324.5561 Energy for replicate 19 = 19324.5561 Energy for replicate 20 = 19324.5561 Energy for replicate 21 = 19324.5561 Energy for replicate 22 = 19324.5561 Energy for replicate 23 = 19324.5561 Energy for replicate 24 = 19324.5967 Energy for replicate 25 = 19400.3763 Energy for replicate 26 = 12051.6305 Energy for replicate 27 = 11767.3585 Energy for replicate 28 = 6093.7782 Energy for replicate 29 = 3959.6031 Energy for replicate 30 = 147563.1879 Total Energy of replicates = 374267.8284 NEB RMS = 0.000000 NSTEP = 12 TIME(PS) = 0.00600 TEMP(K) = 97204.73 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 3928525.4000 BOND = 21989.5638 ANGLE = 4935.5981 DIHED = 618.5588 1-4 NB = 2545580.2529 1-4 EEL = 1335.2759 VDWAALS = 1356761.3579 EELEC = -2171.3936 EGB = -523.8136 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7650 Energy for replicate 2 = -32.6939 Energy for replicate 3 = -32.6939 Energy for replicate 4 = -32.6939 Energy for replicate 5 = -32.6939 Energy for replicate 6 = -32.6939 Energy for replicate 7 = -32.6939 Energy for replicate 8 = -32.6939 Energy for replicate 9 = -32.6939 Energy for replicate 10 = -32.6939 Energy for replicate 11 = -32.6939 Energy for replicate 12 = -32.6939 Energy for replicate 13 = -32.6939 Energy for replicate 14 = -32.6938 Energy for replicate 15 = -31.2656 Energy for replicate 16 = 351535.0757 Energy for replicate 17 = 351535.0757 Energy for replicate 18 = 351535.0757 Energy for replicate 19 = 351535.0757 Energy for replicate 20 = 351535.0757 Energy for replicate 21 = 351535.0757 Energy for replicate 22 = 351535.0757 Energy for replicate 23 = 361673.4000 Energy for replicate 24 = 376741.1224 Energy for replicate 25 = 438138.5715 Energy for replicate 26 = 184919.9720 Energy for replicate 27 = 74363.1525 Energy for replicate 28 = 17844.1418 Energy for replicate 29 = 9265.6024 Energy for replicate 30 = 5322.9588 Total Energy of replicates = 3928525.4000 NEB RMS = 0.000000 NSTEP = 13 TIME(PS) = 0.00650 TEMP(K) =122215.62 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 74697049.1874 BOND = 34431.5671 ANGLE = 6030.3409 DIHED = 518.2828 1-4 NB = 1966722.1964 1-4 EEL = 1412.8298 VDWAALS = 72690872.7462 EELEC = -2426.5060 EGB = -512.2698 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7650 Energy for replicate 2 = -32.6944 Energy for replicate 3 = -32.6944 Energy for replicate 4 = -32.6944 Energy for replicate 5 = -32.6944 Energy for replicate 6 = -32.6944 Energy for replicate 7 = -32.6944 Energy for replicate 8 = -32.6944 Energy for replicate 9 = -32.6944 Energy for replicate 10 = -32.6944 Energy for replicate 11 = -32.6944 Energy for replicate 12 = -32.6944 Energy for replicate 13 = -32.6944 Energy for replicate 14 = -32.6943 Energy for replicate 15 = -31.2017 Energy for replicate 16 = 2501600.7825 Energy for replicate 17 = 2501600.7825 Energy for replicate 18 = 2501600.7825 Energy for replicate 19 = 2501600.7825 Energy for replicate 20 = 2501600.7825 Energy for replicate 21 = 2501600.7825 Energy for replicate 22 = 2513006.2021 Energy for replicate 23 = 2604202.8406 Energy for replicate 24 = 2717959.9829 Energy for replicate 25 = 2908313.9050 Energy for replicate 26 = 4983118.9875 Energy for replicate 27 = 1930000.5655 Energy for replicate 28 = 239546.2779 Energy for replicate 29 = 203545.1427 Energy for replicate 30 = 41588239.5824 Total Energy of replicates = 74697049.1874 NEB RMS = 0.000000 NSTEP = 14 TIME(PS) = 0.00700 TEMP(K) =257772.29 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = ************** BOND = 42205.5176 ANGLE = 5592.1533 DIHED = 631.9524 1-4 NB = 218798322.3033 1-4 EEL = 1628.0497 VDWAALS = ************** EELEC = -2485.8993 EGB = -508.2768 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7650 Energy for replicate 2 = -32.6952 Energy for replicate 3 = -32.6952 Energy for replicate 4 = -32.6952 Energy for replicate 5 = -32.6952 Energy for replicate 6 = -32.6952 Energy for replicate 7 = -32.6952 Energy for replicate 8 = -32.6952 Energy for replicate 9 = -32.6952 Energy for replicate 10 = -32.6952 Energy for replicate 11 = -32.6952 Energy for replicate 12 = -32.6952 Energy for replicate 13 = -32.6952 Energy for replicate 14 = -32.6951 Energy for replicate 15 = -31.1456 Energy for replicate 16 = 18429896.9127 Energy for replicate 17 = 18429896.9124 Energy for replicate 18 = 18429896.9124 Energy for replicate 19 = 18429896.9125 Energy for replicate 20 = 18429896.9124 Energy for replicate 21 = 18681630.0577 Energy for replicate 22 = 22056803.4635 Energy for replicate 23 = 23212251.3735 Energy for replicate 24 = 22720899.2366 Energy for replicate 25 = 17393457.4227 Energy for replicate 26 = 21264117.9603 Energy for replicate 27 = 3880809.2312 Energy for replicate 28 = 622126.8208 Energy for replicate 29 = ************* Energy for replicate 30 = 71882.1979 Total Energy of replicates = ************* NEB RMS = 0.000000 NSTEP = 15 TIME(PS) = 0.00750 TEMP(K) =297992.92 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 442908974.0536 BOND = 65628.8642 ANGLE = 7191.0710 DIHED = 731.9714 1-4 NB = 337388.8542 1-4 EEL = 1492.6368 VDWAALS = 442499711.7479 EELEC = -2616.7266 EGB = -554.3654 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7651 Energy for replicate 2 = -32.6963 Energy for replicate 3 = -32.6963 Energy for replicate 4 = -32.6963 Energy for replicate 5 = -32.6963 Energy for replicate 6 = -32.6963 Energy for replicate 7 = -32.6963 Energy for replicate 8 = -32.6963 Energy for replicate 9 = -32.6963 Energy for replicate 10 = -32.6963 Energy for replicate 11 = -32.6963 Energy for replicate 12 = -32.6963 Energy for replicate 13 = -32.6963 Energy for replicate 14 = -32.6960 Energy for replicate 15 = -31.0787 Energy for replicate 16 = 78994267.1133 Energy for replicate 17 = 79631511.7119 Energy for replicate 18 = 79631511.7119 Energy for replicate 19 = 79631511.7119 Energy for replicate 20 = 1455515.6150 Energy for replicate 21 = 11140618.4777 Energy for replicate 22 = 5180722.9489 Energy for replicate 23 = 549144.3829 Energy for replicate 24 = 6131543.4669 Energy for replicate 25 = 961090.5854 Energy for replicate 26 = 97613.1565 Energy for replicate 27 = 4222249.9906 Energy for replicate 28 = 9813.7495 Energy for replicate 29 = 95266537.9097 Energy for replicate 30 = 5810.4165 Total Energy of replicates = ************* NEB RMS = 0.000000 NSTEP = 16 TIME(PS) = 0.00800 TEMP(K) =298107.71 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = ************** BOND = 80765.0737 ANGLE = 8574.6045 DIHED = 785.0227 1-4 NB = 15473.4692 1-4 EEL = 1447.4332 VDWAALS = ************** EELEC = -2466.4829 EGB = -626.6206 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7651 Energy for replicate 2 = -32.6978 Energy for replicate 3 = -32.6978 Energy for replicate 4 = -32.6978 Energy for replicate 5 = -32.6978 Energy for replicate 6 = -32.6978 Energy for replicate 7 = -32.6978 Energy for replicate 8 = -32.6978 Energy for replicate 9 = -32.6978 Energy for replicate 10 = -32.6978 Energy for replicate 11 = -32.6978 Energy for replicate 12 = -32.6978 Energy for replicate 13 = -32.6978 Energy for replicate 14 = -32.6973 Energy for replicate 15 = -30.9963 Energy for replicate 16 = 265101.5384 Energy for replicate 17 = ************* Energy for replicate 18 = ************* Energy for replicate 19 = ************* Energy for replicate 20 = 28170.9282 Energy for replicate 21 = 13932.9662 Energy for replicate 22 = 7822.0528 Energy for replicate 23 = 9375.4281 Energy for replicate 24 = 8630.1037 Energy for replicate 25 = 14280.8365 Energy for replicate 26 = 9688.7076 Energy for replicate 27 = 10001.9579 Energy for replicate 28 = 8300.9554 Energy for replicate 29 = 10723.7130 Energy for replicate 30 = 6198.7062 Total Energy of replicates = ************* NEB RMS = 0.000000 NSTEP = 17 TIME(PS) = 0.00850 TEMP(K) =170148.53 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 114038.4364 BOND = 90016.3948 ANGLE = 9832.8586 DIHED = 845.5599 1-4 NB = 6509.4998 1-4 EEL = 1427.6649 VDWAALS = 8352.0166 EELEC = -2233.9045 EGB = -711.6537 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7651 Energy for replicate 2 = -32.6995 Energy for replicate 3 = -32.6995 Energy for replicate 4 = -32.6995 Energy for replicate 5 = -32.6995 Energy for replicate 6 = -32.6995 Energy for replicate 7 = -32.6995 Energy for replicate 8 = -32.6995 Energy for replicate 9 = -32.6995 Energy for replicate 10 = -32.6995 Energy for replicate 11 = -32.6995 Energy for replicate 12 = -32.6995 Energy for replicate 13 = -32.6995 Energy for replicate 14 = -32.6988 Energy for replicate 15 = -30.9533 Energy for replicate 16 = 6352.2456 Energy for replicate 17 = 8377.6029 Energy for replicate 18 = 8377.6029 Energy for replicate 19 = 9020.7363 Energy for replicate 20 = 6993.6354 Energy for replicate 21 = 6118.7179 Energy for replicate 22 = 7324.9702 Energy for replicate 23 = 9340.0499 Energy for replicate 24 = 5385.3188 Energy for replicate 25 = 7547.3047 Energy for replicate 26 = 8656.3593 Energy for replicate 27 = 6524.9119 Energy for replicate 28 = 8642.9447 Energy for replicate 29 = 10747.4855 Energy for replicate 30 = 5117.3611 Total Energy of replicates = 114038.4364 NEB RMS = 0.000000 NSTEP = 18 TIME(PS) = 0.00900 TEMP(K) = 64325.52 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 110678.3944 BOND = 92527.5850 ANGLE = 10614.3200 DIHED = 883.5295 1-4 NB = 7551.7099 1-4 EEL = 1423.4197 VDWAALS = 584.4496 EELEC = -2139.1434 EGB = -767.4759 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7649 Energy for replicate 2 = -32.7010 Energy for replicate 3 = -32.7010 Energy for replicate 4 = -32.7010 Energy for replicate 5 = -32.7010 Energy for replicate 6 = -32.7010 Energy for replicate 7 = -32.7010 Energy for replicate 8 = -32.7010 Energy for replicate 9 = -32.7010 Energy for replicate 10 = -32.7010 Energy for replicate 11 = -32.7010 Energy for replicate 12 = -32.7010 Energy for replicate 13 = -32.7010 Energy for replicate 14 = -32.7002 Energy for replicate 15 = -30.9523 Energy for replicate 16 = 7164.9886 Energy for replicate 17 = 5955.5004 Energy for replicate 18 = 5958.9296 Energy for replicate 19 = 8721.5022 Energy for replicate 20 = 6687.3075 Energy for replicate 21 = 6624.0541 Energy for replicate 22 = 8250.6054 Energy for replicate 23 = 9340.8163 Energy for replicate 24 = 5647.2770 Energy for replicate 25 = 8664.4284 Energy for replicate 26 = 9176.5668 Energy for replicate 27 = 6822.2616 Energy for replicate 28 = 7934.8049 Energy for replicate 29 = 9515.7922 Energy for replicate 30 = 4702.3886 Total Energy of replicates = 110678.3944 NEB RMS = 0.000000 NSTEP = 19 TIME(PS) = 0.00950 TEMP(K) = 25367.38 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 104405.3129 BOND = 88842.8489 ANGLE = 10962.2595 DIHED = 885.4430 1-4 NB = 4816.1763 1-4 EEL = 1415.0242 VDWAALS = 366.1258 EELEC = -2089.5129 EGB = -793.0519 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7028 Energy for replicate 3 = -32.7028 Energy for replicate 4 = -32.7028 Energy for replicate 5 = -32.7028 Energy for replicate 6 = -32.7028 Energy for replicate 7 = -32.7028 Energy for replicate 8 = -32.7028 Energy for replicate 9 = -32.7028 Energy for replicate 10 = -32.7028 Energy for replicate 11 = -32.7028 Energy for replicate 12 = -32.7028 Energy for replicate 13 = -32.7028 Energy for replicate 14 = -32.7018 Energy for replicate 15 = -30.9757 Energy for replicate 16 = 7283.9809 Energy for replicate 17 = 5705.2473 Energy for replicate 18 = 5705.5111 Energy for replicate 19 = 8358.0702 Energy for replicate 20 = 6222.1584 Energy for replicate 21 = 6623.5167 Energy for replicate 22 = 7137.0538 Energy for replicate 23 = 8702.5494 Energy for replicate 24 = 5039.2894 Energy for replicate 25 = 8459.1310 Energy for replicate 26 = 9124.9729 Energy for replicate 27 = 6489.5870 Energy for replicate 28 = 6718.5084 Energy for replicate 29 = 9055.7477 Energy for replicate 30 = 4268.8641 Total Energy of replicates = 104405.3129 NEB RMS = 0.000000 NSTEP = 20 TIME(PS) = 0.01000 TEMP(K) = 12448.82 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 95347.2268 BOND = 81595.8590 ANGLE = 10978.4427 DIHED = 878.3289 1-4 NB = 3109.6083 1-4 EEL = 1407.7680 VDWAALS = 235.4640 EELEC = -2060.3753 EGB = -797.8688 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7645 Energy for replicate 2 = -32.7046 Energy for replicate 3 = -32.7046 Energy for replicate 4 = -32.7046 Energy for replicate 5 = -32.7046 Energy for replicate 6 = -32.7046 Energy for replicate 7 = -32.7046 Energy for replicate 8 = -32.7046 Energy for replicate 9 = -32.7046 Energy for replicate 10 = -32.7046 Energy for replicate 11 = -32.7046 Energy for replicate 12 = -32.7046 Energy for replicate 13 = -32.7046 Energy for replicate 14 = -32.7035 Energy for replicate 15 = -31.0070 Energy for replicate 16 = 6845.5458 Energy for replicate 17 = 5204.5413 Energy for replicate 18 = 5199.6763 Energy for replicate 19 = 8153.1969 Energy for replicate 20 = 5587.1456 Energy for replicate 21 = 6279.9553 Energy for replicate 22 = 6060.1671 Energy for replicate 23 = 7771.2396 Energy for replicate 24 = 4649.7081 Energy for replicate 25 = 7849.5962 Energy for replicate 26 = 8701.0216 Energy for replicate 27 = 5976.4699 Energy for replicate 28 = 5406.6368 Energy for replicate 29 = 8282.5131 Energy for replicate 30 = 3868.7437 Total Energy of replicates = 95347.2268 NEB RMS = 0.000000 NSTEP = 21 TIME(PS) = 0.01050 TEMP(K) = 8013.60 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 85679.9332 BOND = 73087.3752 ANGLE = 10783.8979 DIHED = 889.0792 1-4 NB = 2181.1913 1-4 EEL = 1403.1974 VDWAALS = 168.3481 EELEC = -2042.2894 EGB = -790.8664 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7645 Energy for replicate 2 = -32.7064 Energy for replicate 3 = -32.7064 Energy for replicate 4 = -32.7064 Energy for replicate 5 = -32.7064 Energy for replicate 6 = -32.7064 Energy for replicate 7 = -32.7064 Energy for replicate 8 = -32.7064 Energy for replicate 9 = -32.7064 Energy for replicate 10 = -32.7064 Energy for replicate 11 = -32.7064 Energy for replicate 12 = -32.7064 Energy for replicate 13 = -32.7064 Energy for replicate 14 = -32.7053 Energy for replicate 15 = -31.0261 Energy for replicate 16 = 6123.7203 Energy for replicate 17 = 4636.1442 Energy for replicate 18 = 4627.2804 Energy for replicate 19 = 7946.5474 Energy for replicate 20 = 4843.3757 Energy for replicate 21 = 5774.2363 Energy for replicate 22 = 5233.8330 Energy for replicate 23 = 6835.2656 Energy for replicate 24 = 4284.7071 Energy for replicate 25 = 7165.9153 Energy for replicate 26 = 8168.0593 Energy for replicate 27 = 5384.5630 Energy for replicate 28 = 4249.2290 Energy for replicate 29 = 7375.3419 Energy for replicate 30 = 3520.6875 Total Energy of replicates = 85679.9332 NEB RMS = 0.000000 NSTEP = 22 TIME(PS) = 0.01100 TEMP(K) = 6232.16 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 76500.0467 BOND = 64700.9358 ANGLE = 10476.8811 DIHED = 896.0498 1-4 NB = 1692.0027 1-4 EEL = 1401.3032 VDWAALS = 141.7766 EELEC = -2030.8931 EGB = -778.0094 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7645 Energy for replicate 2 = -32.7077 Energy for replicate 3 = -32.7077 Energy for replicate 4 = -32.7077 Energy for replicate 5 = -32.7077 Energy for replicate 6 = -32.7077 Energy for replicate 7 = -32.7077 Energy for replicate 8 = -32.7077 Energy for replicate 9 = -32.7077 Energy for replicate 10 = -32.7077 Energy for replicate 11 = -32.7077 Energy for replicate 12 = -32.7077 Energy for replicate 13 = -32.7077 Energy for replicate 14 = -32.7065 Energy for replicate 15 = -31.0093 Energy for replicate 16 = 5329.0392 Energy for replicate 17 = 4104.5825 Energy for replicate 18 = 4094.0212 Energy for replicate 19 = 7583.2577 Energy for replicate 20 = 4184.2625 Energy for replicate 21 = 5214.3641 Energy for replicate 22 = 4549.5167 Energy for replicate 23 = 6004.4392 Energy for replicate 24 = 3941.8976 Energy for replicate 25 = 6509.8278 Energy for replicate 26 = 7638.3756 Energy for replicate 27 = 4805.1585 Energy for replicate 28 = 3320.3002 Energy for replicate 29 = 6482.0963 Energy for replicate 30 = 3227.8810 Total Energy of replicates = 76500.0467 NEB RMS = 0.000000 NSTEP = 23 TIME(PS) = 0.01150 TEMP(K) = 5213.34 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 68311.4324 BOND = 57118.2379 ANGLE = 10113.3012 DIHED = 894.3296 1-4 NB = 1436.1859 1-4 EEL = 1401.3164 VDWAALS = 135.0452 EELEC = -2024.0501 EGB = -762.9337 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7644 Energy for replicate 2 = -32.7086 Energy for replicate 3 = -32.7086 Energy for replicate 4 = -32.7086 Energy for replicate 5 = -32.7086 Energy for replicate 6 = -32.7086 Energy for replicate 7 = -32.7086 Energy for replicate 8 = -32.7086 Energy for replicate 9 = -32.7086 Energy for replicate 10 = -32.7086 Energy for replicate 11 = -32.7086 Energy for replicate 12 = -32.7086 Energy for replicate 13 = -32.7086 Energy for replicate 14 = -32.7072 Energy for replicate 15 = -30.9478 Energy for replicate 16 = 4584.4188 Energy for replicate 17 = 3647.8661 Energy for replicate 18 = 3638.1452 Energy for replicate 19 = 7101.7320 Energy for replicate 20 = 3639.4757 Energy for replicate 21 = 4662.4112 Energy for replicate 22 = 3969.5819 Energy for replicate 23 = 5282.7282 Energy for replicate 24 = 3635.6711 Energy for replicate 25 = 5924.6570 Energy for replicate 26 = 7164.1152 Energy for replicate 27 = 4290.2701 Energy for replicate 28 = 2609.4722 Energy for replicate 29 = 5660.1603 Energy for replicate 30 = 2989.6495 Total Energy of replicates = 68311.4324 NEB RMS = 0.000000 NSTEP = 24 TIME(PS) = 0.01200 TEMP(K) = 4402.20 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 61313.0674 BOND = 50583.6211 ANGLE = 9725.9230 DIHED = 889.0999 1-4 NB = 1344.5158 1-4 EEL = 1402.7012 VDWAALS = 135.4643 EELEC = -2020.6546 EGB = -747.6033 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7641 Energy for replicate 2 = -32.7106 Energy for replicate 3 = -32.7106 Energy for replicate 4 = -32.7106 Energy for replicate 5 = -32.7106 Energy for replicate 6 = -32.7106 Energy for replicate 7 = -32.7106 Energy for replicate 8 = -32.7106 Energy for replicate 9 = -32.7106 Energy for replicate 10 = -32.7106 Energy for replicate 11 = -32.7106 Energy for replicate 12 = -32.7106 Energy for replicate 13 = -32.7106 Energy for replicate 14 = -32.7093 Energy for replicate 15 = -30.8558 Energy for replicate 16 = 3954.2660 Energy for replicate 17 = 3273.2603 Energy for replicate 18 = 3266.2911 Energy for replicate 19 = 6558.9396 Energy for replicate 20 = 3180.4553 Energy for replicate 21 = 4153.1151 Energy for replicate 22 = 3476.0354 Energy for replicate 23 = 4652.6147 Energy for replicate 24 = 3373.1800 Energy for replicate 25 = 5429.8261 Energy for replicate 26 = 6772.1549 Energy for replicate 27 = 3857.0576 Energy for replicate 28 = 2082.3941 Energy for replicate 29 = 4966.7660 Energy for replicate 30 = 2805.5680 Total Energy of replicates = 61313.0674 NEB RMS = 0.000000 NSTEP = 25 TIME(PS) = 0.01250 TEMP(K) = 3712.15 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 55451.0162 BOND = 45146.4046 ANGLE = 9344.5590 DIHED = 871.7412 1-4 NB = 1300.0831 1-4 EEL = 1404.8293 VDWAALS = 136.6024 EELEC = -2020.1331 EGB = -733.0704 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7641 Energy for replicate 2 = -32.7123 Energy for replicate 3 = -32.7123 Energy for replicate 4 = -32.7123 Energy for replicate 5 = -32.7123 Energy for replicate 6 = -32.7123 Energy for replicate 7 = -32.7123 Energy for replicate 8 = -32.7123 Energy for replicate 9 = -32.7123 Energy for replicate 10 = -32.7123 Energy for replicate 11 = -32.7123 Energy for replicate 12 = -32.7123 Energy for replicate 13 = -32.7123 Energy for replicate 14 = -32.7111 Energy for replicate 15 = -30.7221 Energy for replicate 16 = 3415.0267 Energy for replicate 17 = 2976.6298 Energy for replicate 18 = 2972.9947 Energy for replicate 19 = 5993.8817 Energy for replicate 20 = 2788.1906 Energy for replicate 21 = 3702.2513 Energy for replicate 22 = 3055.8832 Energy for replicate 23 = 4097.5757 Energy for replicate 24 = 3153.0598 Energy for replicate 25 = 5005.8881 Energy for replicate 26 = 6476.0403 Energy for replicate 27 = 3507.4425 Energy for replicate 28 = 1702.0218 Energy for replicate 29 = 4414.4331 Energy for replicate 30 = 2678.4419 Total Energy of replicates = 55451.0162 NEB RMS = 0.000000 NSTEP = 26 TIME(PS) = 0.01300 TEMP(K) = 3145.19 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 50577.4362 BOND = 40767.4036 ANGLE = 8973.6023 DIHED = 843.4435 1-4 NB = 1191.1668 1-4 EEL = 1407.7324 VDWAALS = 136.1342 EELEC = -2022.2472 EGB = -719.7994 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7639 Energy for replicate 2 = -32.7135 Energy for replicate 3 = -32.7135 Energy for replicate 4 = -32.7135 Energy for replicate 5 = -32.7135 Energy for replicate 6 = -32.7135 Energy for replicate 7 = -32.7135 Energy for replicate 8 = -32.7135 Energy for replicate 9 = -32.7135 Energy for replicate 10 = -32.7135 Energy for replicate 11 = -32.7135 Energy for replicate 12 = -32.7135 Energy for replicate 13 = -32.7135 Energy for replicate 14 = -32.7123 Energy for replicate 15 = -30.5530 Energy for replicate 16 = 2939.5445 Energy for replicate 17 = 2751.0093 Energy for replicate 18 = 2749.8340 Energy for replicate 19 = 5428.3766 Energy for replicate 20 = 2457.2146 Energy for replicate 21 = 3311.8790 Energy for replicate 22 = 2700.9029 Energy for replicate 23 = 3594.9436 Energy for replicate 24 = 2973.5823 Energy for replicate 25 = 4584.6820 Energy for replicate 26 = 6284.0788 Energy for replicate 27 = 3248.3721 Energy for replicate 28 = 1424.1390 Energy for replicate 29 = 4000.6258 Energy for replicate 30 = 2616.8431 Total Energy of replicates = 50577.4362 NEB RMS = 0.000000 NSTEP = 27 TIME(PS) = 0.01350 TEMP(K) = 2672.33 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 46727.4783 BOND = 37405.5585 ANGLE = 8592.5631 DIHED = 826.6446 1-4 NB = 1092.2687 1-4 EEL = 1412.1493 VDWAALS = 133.2506 EELEC = -2027.3386 EGB = -707.6179 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7641 Energy for replicate 2 = -32.7155 Energy for replicate 3 = -32.7155 Energy for replicate 4 = -32.7155 Energy for replicate 5 = -32.7155 Energy for replicate 6 = -32.7155 Energy for replicate 7 = -32.7155 Energy for replicate 8 = -32.7155 Energy for replicate 9 = -32.7155 Energy for replicate 10 = -32.7155 Energy for replicate 11 = -32.7155 Energy for replicate 12 = -32.7155 Energy for replicate 13 = -32.7155 Energy for replicate 14 = -32.7143 Energy for replicate 15 = -30.3670 Energy for replicate 16 = 2550.8374 Energy for replicate 17 = 2594.0846 Energy for replicate 18 = 2593.9336 Energy for replicate 19 = 4874.8137 Energy for replicate 20 = 2184.3718 Energy for replicate 21 = 2976.2478 Energy for replicate 22 = 2409.0970 Energy for replicate 23 = 3138.9299 Energy for replicate 24 = 2841.0483 Energy for replicate 25 = 4178.1660 Energy for replicate 26 = 6201.6196 Energy for replicate 27 = 3091.7762 Energy for replicate 28 = 1212.6565 Energy for replicate 29 = 3731.6823 Energy for replicate 30 = 2636.6448 Total Energy of replicates = 46727.4783 NEB RMS = 0.000000 NSTEP = 28 TIME(PS) = 0.01400 TEMP(K) = 2294.82 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 43997.4336 BOND = 35127.2088 ANGLE = 8214.4743 DIHED = 822.4448 1-4 NB = 1019.0727 1-4 EEL = 1419.2441 VDWAALS = 127.5229 EELEC = -2036.4921 EGB = -696.0418 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7644 Energy for replicate 2 = -32.7158 Energy for replicate 3 = -32.7158 Energy for replicate 4 = -32.7158 Energy for replicate 5 = -32.7158 Energy for replicate 6 = -32.7158 Energy for replicate 7 = -32.7158 Energy for replicate 8 = -32.7158 Energy for replicate 9 = -32.7158 Energy for replicate 10 = -32.7158 Energy for replicate 11 = -32.7158 Energy for replicate 12 = -32.7158 Energy for replicate 13 = -32.7158 Energy for replicate 14 = -32.7146 Energy for replicate 15 = -30.1846 Energy for replicate 16 = 2234.1529 Energy for replicate 17 = 2513.7646 Energy for replicate 18 = 2513.2934 Energy for replicate 19 = 4306.1928 Energy for replicate 20 = 1973.9771 Energy for replicate 21 = 2683.7515 Energy for replicate 22 = 2189.5482 Energy for replicate 23 = 2736.1756 Energy for replicate 24 = 2759.6006 Energy for replicate 25 = 3784.7661 Energy for replicate 26 = 6247.7857 Energy for replicate 27 = 3059.0341 Energy for replicate 28 = 1096.8529 Energy for replicate 29 = 3625.1376 Energy for replicate 30 = 2761.6533 Total Energy of replicates = 43997.4336 NEB RMS = 0.000000 NSTEP = 29 TIME(PS) = 0.01450 TEMP(K) = 2009.69 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 42647.4742 BOND = 34154.6532 ANGLE = 7859.8399 DIHED = 853.6672 1-4 NB = 962.5361 1-4 EEL = 1429.9763 VDWAALS = 122.6383 EELEC = -2051.5793 EGB = -684.2574 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7161 Energy for replicate 3 = -32.7161 Energy for replicate 4 = -32.7161 Energy for replicate 5 = -32.7161 Energy for replicate 6 = -32.7161 Energy for replicate 7 = -32.7161 Energy for replicate 8 = -32.7161 Energy for replicate 9 = -32.7161 Energy for replicate 10 = -32.7161 Energy for replicate 11 = -32.7161 Energy for replicate 12 = -32.7161 Energy for replicate 13 = -32.7161 Energy for replicate 14 = -32.7150 Energy for replicate 15 = -30.0117 Energy for replicate 16 = 1982.2283 Energy for replicate 17 = 2530.9127 Energy for replicate 18 = 2528.8300 Energy for replicate 19 = 3754.9591 Energy for replicate 20 = 1843.8226 Energy for replicate 21 = 2425.2298 Energy for replicate 22 = 2072.4451 Energy for replicate 23 = 2395.9028 Energy for replicate 24 = 2769.4196 Energy for replicate 25 = 3397.3094 Energy for replicate 26 = 6454.1069 Energy for replicate 27 = 3186.0479 Energy for replicate 28 = 1084.0383 Energy for replicate 29 = 3689.2055 Energy for replicate 30 = 3021.1008 Total Energy of replicates = 42647.4742 NEB RMS = 0.000000 NSTEP = 30 TIME(PS) = 0.01500 TEMP(K) = 1813.58 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 43191.9678 BOND = 34867.4399 ANGLE = 7641.8633 DIHED = 884.9915 1-4 NB = 953.5300 1-4 EEL = 1445.2247 VDWAALS = 145.2376 EELEC = -2075.1618 EGB = -671.1574 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7645 Energy for replicate 2 = -32.7171 Energy for replicate 3 = -32.7171 Energy for replicate 4 = -32.7171 Energy for replicate 5 = -32.7171 Energy for replicate 6 = -32.7171 Energy for replicate 7 = -32.7171 Energy for replicate 8 = -32.7171 Energy for replicate 9 = -32.7171 Energy for replicate 10 = -32.7171 Energy for replicate 11 = -32.7171 Energy for replicate 12 = -32.7171 Energy for replicate 13 = -32.7171 Energy for replicate 14 = -32.7159 Energy for replicate 15 = -29.8569 Energy for replicate 16 = 1808.3831 Energy for replicate 17 = 2677.2548 Energy for replicate 18 = 2672.4461 Energy for replicate 19 = 3292.5290 Energy for replicate 20 = 1827.8907 Energy for replicate 21 = 2218.0069 Energy for replicate 22 = 2097.1098 Energy for replicate 23 = 2136.1149 Energy for replicate 24 = 2922.4493 Energy for replicate 25 = 3028.3847 Energy for replicate 26 = 6861.0255 Energy for replicate 27 = 3519.4928 Energy for replicate 28 = 1214.3220 Energy for replicate 29 = 3964.8406 Energy for replicate 30 = 3439.6597 Total Energy of replicates = 43191.9678 NEB RMS = 0.000000 NSTEP = 31 TIME(PS) = 0.01550 TEMP(K) = 1976.72 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 47559.0952 BOND = 37607.4709 ANGLE = 7737.4349 DIHED = 913.4404 1-4 NB = 1465.1769 1-4 EEL = 1462.6514 VDWAALS = 1131.5321 EELEC = -2101.7939 EGB = -656.8175 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7644 Energy for replicate 2 = -32.7190 Energy for replicate 3 = -32.7190 Energy for replicate 4 = -32.7190 Energy for replicate 5 = -32.7190 Energy for replicate 6 = -32.7190 Energy for replicate 7 = -32.7190 Energy for replicate 8 = -32.7190 Energy for replicate 9 = -32.7190 Energy for replicate 10 = -32.7190 Energy for replicate 11 = -32.7190 Energy for replicate 12 = -32.7190 Energy for replicate 13 = -32.7190 Energy for replicate 14 = -32.7175 Energy for replicate 15 = -29.7648 Energy for replicate 16 = 1745.6458 Energy for replicate 17 = 2978.0067 Energy for replicate 18 = 2970.4325 Energy for replicate 19 = 3070.2969 Energy for replicate 20 = 1978.5312 Energy for replicate 21 = 2094.4546 Energy for replicate 22 = 2333.2361 Energy for replicate 23 = 2021.0463 Energy for replicate 24 = 3265.7404 Energy for replicate 25 = 2721.5726 Energy for replicate 26 = 8701.7035 Energy for replicate 27 = 4080.0251 Energy for replicate 28 = 1556.4458 Energy for replicate 29 = 4524.8064 Energy for replicate 30 = 4005.0262 Total Energy of replicates = 47559.0952 NEB RMS = 0.000000 NSTEP = 32 TIME(PS) = 0.01600 TEMP(K) = 2923.62 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 55915.6188 BOND = 42188.2881 ANGLE = 8258.1183 DIHED = 958.2109 1-4 NB = 3929.5288 1-4 EEL = 1467.3915 VDWAALS = 1848.9220 EELEC = -2092.3303 EGB = -642.5104 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7645 Energy for replicate 2 = -32.7195 Energy for replicate 3 = -32.7195 Energy for replicate 4 = -32.7195 Energy for replicate 5 = -32.7195 Energy for replicate 6 = -32.7195 Energy for replicate 7 = -32.7195 Energy for replicate 8 = -32.7195 Energy for replicate 9 = -32.7195 Energy for replicate 10 = -32.7195 Energy for replicate 11 = -32.7195 Energy for replicate 12 = -32.7195 Energy for replicate 13 = -32.7195 Energy for replicate 14 = -32.7177 Energy for replicate 15 = -29.7449 Energy for replicate 16 = 3068.9744 Energy for replicate 17 = 3401.2436 Energy for replicate 18 = 3394.2899 Energy for replicate 19 = 2969.3362 Energy for replicate 20 = 2339.1431 Energy for replicate 21 = 2532.9477 Energy for replicate 22 = 2879.8816 Energy for replicate 23 = 2141.2102 Energy for replicate 24 = 3793.7369 Energy for replicate 25 = 2554.4592 Energy for replicate 26 = 8734.8305 Energy for replicate 27 = 4811.6914 Energy for replicate 28 = 3827.0044 Energy for replicate 29 = 5366.7109 Energy for replicate 30 = 4588.0198 Total Energy of replicates = 55915.6188 NEB RMS = 0.000000 NSTEP = 33 TIME(PS) = 0.01650 TEMP(K) = 5641.97 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 99157.3903 BOND = 47489.0150 ANGLE = 9066.5720 DIHED = 926.6049 1-4 NB = 3736.0006 1-4 EEL = 1459.4246 VDWAALS = 39202.0801 EELEC = -2094.7356 EGB = -627.5714 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7195 Energy for replicate 3 = -32.7195 Energy for replicate 4 = -32.7195 Energy for replicate 5 = -32.7195 Energy for replicate 6 = -32.7195 Energy for replicate 7 = -32.7195 Energy for replicate 8 = -32.7195 Energy for replicate 9 = -32.7195 Energy for replicate 10 = -32.7195 Energy for replicate 11 = -32.7195 Energy for replicate 12 = -32.7195 Energy for replicate 13 = -32.7195 Energy for replicate 14 = -32.7179 Energy for replicate 15 = -29.7959 Energy for replicate 16 = 2079.3983 Energy for replicate 17 = 3860.6513 Energy for replicate 18 = 3858.3703 Energy for replicate 19 = 3812.1379 Energy for replicate 20 = 2869.5864 Energy for replicate 21 = 38781.5133 Energy for replicate 22 = 3689.3477 Energy for replicate 23 = 3171.4490 Energy for replicate 24 = 4394.0676 Energy for replicate 25 = 3008.5359 Energy for replicate 26 = 7901.2806 Energy for replicate 27 = 5411.4612 Energy for replicate 28 = 3926.1972 Energy for replicate 29 = 5983.6702 Energy for replicate 30 = 6897.6354 Total Energy of replicates = 99157.3903 NEB RMS = 0.000000 NSTEP = 34 TIME(PS) = 0.01700 TEMP(K) = 30775.74 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 4266362.5414 BOND = 52206.9735 ANGLE = 9350.2687 DIHED = 896.3977 1-4 NB = 1394605.1918 1-4 EEL = 1436.6344 VDWAALS = 2810606.3028 EELEC = -2120.1427 EGB = -619.0848 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7643 Energy for replicate 2 = -32.7204 Energy for replicate 3 = -32.7204 Energy for replicate 4 = -32.7204 Energy for replicate 5 = -32.7204 Energy for replicate 6 = -32.7204 Energy for replicate 7 = -32.7204 Energy for replicate 8 = -32.7204 Energy for replicate 9 = -32.7204 Energy for replicate 10 = -32.7204 Energy for replicate 11 = -32.7204 Energy for replicate 12 = -32.7204 Energy for replicate 13 = -32.7204 Energy for replicate 14 = -32.7187 Energy for replicate 15 = -29.8360 Energy for replicate 16 = 2392.0592 Energy for replicate 17 = 4118.4123 Energy for replicate 18 = 4093.9712 Energy for replicate 19 = 4230.7251 Energy for replicate 20 = 5463.1020 Energy for replicate 21 = 2647376.9764 Energy for replicate 22 = 4573.5507 Energy for replicate 23 = 1411574.3791 Energy for replicate 24 = 4820.7708 Energy for replicate 25 = 17024.4178 Energy for replicate 26 = 8457.4559 Energy for replicate 27 = 9588.8030 Energy for replicate 28 = 59940.1448 Energy for replicate 29 = 6183.8654 Energy for replicate 30 = 77011.8712 Total Energy of replicates = 4266362.5414 NEB RMS = 0.000000 NSTEP = 35 TIME(PS) = 0.01750 TEMP(K) = 95148.12 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 415354.3966 BOND = 57733.6928 ANGLE = 9141.5816 DIHED = 907.0856 1-4 NB = 194870.0703 1-4 EEL = 1452.2006 VDWAALS = 154018.9493 EELEC = -2151.8695 EGB = -617.3141 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7638 Energy for replicate 2 = -32.7213 Energy for replicate 3 = -32.7213 Energy for replicate 4 = -32.7213 Energy for replicate 5 = -32.7213 Energy for replicate 6 = -32.7213 Energy for replicate 7 = -32.7213 Energy for replicate 8 = -32.7213 Energy for replicate 9 = -32.7213 Energy for replicate 10 = -32.7213 Energy for replicate 11 = -32.7213 Energy for replicate 12 = -32.7213 Energy for replicate 13 = -32.7213 Energy for replicate 14 = -32.7191 Energy for replicate 15 = -29.8305 Energy for replicate 16 = 13307.9498 Energy for replicate 17 = 6084.4889 Energy for replicate 18 = 6212.1222 Energy for replicate 19 = 5073.8569 Energy for replicate 20 = 4255.5722 Energy for replicate 21 = 119001.6034 Energy for replicate 22 = 9000.6261 Energy for replicate 23 = 205396.5365 Energy for replicate 24 = 10172.1522 Energy for replicate 25 = 4704.5051 Energy for replicate 26 = 9491.4347 Energy for replicate 27 = 5851.1428 Energy for replicate 28 = 5360.3022 Energy for replicate 29 = 5935.9072 Energy for replicate 30 = 5994.1652 Total Energy of replicates = 415354.3966 NEB RMS = 0.000000 NSTEP = 36 TIME(PS) = 0.01800 TEMP(K) = 67524.12 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 86554.1865 BOND = 65488.0755 ANGLE = 9169.7577 DIHED = 905.4597 1-4 NB = 3776.4993 1-4 EEL = 1447.7322 VDWAALS = 8529.9032 EELEC = -2137.9274 EGB = -625.3137 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7633 Energy for replicate 2 = -32.7223 Energy for replicate 3 = -32.7223 Energy for replicate 4 = -32.7223 Energy for replicate 5 = -32.7223 Energy for replicate 6 = -32.7223 Energy for replicate 7 = -32.7223 Energy for replicate 8 = -32.7223 Energy for replicate 9 = -32.7223 Energy for replicate 10 = -32.7223 Energy for replicate 11 = -32.7223 Energy for replicate 12 = -32.7223 Energy for replicate 13 = -32.7223 Energy for replicate 14 = -32.7197 Energy for replicate 15 = -29.7832 Energy for replicate 16 = 3093.0612 Energy for replicate 17 = 4297.3893 Energy for replicate 18 = 4110.7817 Energy for replicate 19 = 4664.9974 Energy for replicate 20 = 8510.6421 Energy for replicate 21 = 6338.4964 Energy for replicate 22 = 5721.2070 Energy for replicate 23 = 9008.7530 Energy for replicate 24 = 5314.9819 Energy for replicate 25 = 4803.3866 Energy for replicate 26 = 8368.2118 Energy for replicate 27 = 5457.9937 Energy for replicate 28 = 5926.5359 Energy for replicate 29 = 5353.6217 Energy for replicate 30 = 6072.0605 Total Energy of replicates = 86554.1865 NEB RMS = 0.000000 NSTEP = 37 TIME(PS) = 0.01850 TEMP(K) = 27021.72 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 83827.5207 BOND = 69668.1042 ANGLE = 9201.3438 DIHED = 893.4966 1-4 NB = 1532.3702 1-4 EEL = 1440.0982 VDWAALS = 3860.1190 EELEC = -2130.4309 EGB = -637.5805 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7625 Energy for replicate 2 = -32.7226 Energy for replicate 3 = -32.7226 Energy for replicate 4 = -32.7226 Energy for replicate 5 = -32.7226 Energy for replicate 6 = -32.7226 Energy for replicate 7 = -32.7226 Energy for replicate 8 = -32.7226 Energy for replicate 9 = -32.7226 Energy for replicate 10 = -32.7226 Energy for replicate 11 = -32.7226 Energy for replicate 12 = -32.7226 Energy for replicate 13 = -32.7226 Energy for replicate 14 = -32.7195 Energy for replicate 15 = -29.6764 Energy for replicate 16 = 3107.0237 Energy for replicate 17 = 3854.1864 Energy for replicate 18 = 3840.2499 Energy for replicate 19 = 4813.8165 Energy for replicate 20 = 4967.1444 Energy for replicate 21 = 8033.8996 Energy for replicate 22 = 6251.2069 Energy for replicate 23 = 8659.4617 Energy for replicate 24 = 5340.7931 Energy for replicate 25 = 5212.8049 Energy for replicate 26 = 7949.2688 Energy for replicate 27 = 5704.4202 Energy for replicate 28 = 6189.5735 Energy for replicate 29 = 4642.3162 Energy for replicate 30 = 5749.1844 Total Energy of replicates = 83827.5207 NEB RMS = 0.000000 NSTEP = 38 TIME(PS) = 0.01900 TEMP(K) = 11601.85 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 85677.9268 BOND = 69071.2762 ANGLE = 9125.1581 DIHED = 895.5702 1-4 NB = 1315.7971 1-4 EEL = 1430.7105 VDWAALS = 6607.2743 EELEC = -2119.6880 EGB = -648.1717 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7627 Energy for replicate 2 = -32.7236 Energy for replicate 3 = -32.7236 Energy for replicate 4 = -32.7236 Energy for replicate 5 = -32.7236 Energy for replicate 6 = -32.7236 Energy for replicate 7 = -32.7236 Energy for replicate 8 = -32.7236 Energy for replicate 9 = -32.7236 Energy for replicate 10 = -32.7236 Energy for replicate 11 = -32.7236 Energy for replicate 12 = -32.7236 Energy for replicate 13 = -32.7236 Energy for replicate 14 = -32.7202 Energy for replicate 15 = -29.5344 Energy for replicate 16 = 3191.8634 Energy for replicate 17 = 3598.9372 Energy for replicate 18 = 3566.9857 Energy for replicate 19 = 4835.8694 Energy for replicate 20 = 5110.8797 Energy for replicate 21 = 8691.9220 Energy for replicate 22 = 5927.2454 Energy for replicate 23 = 9598.8887 Energy for replicate 24 = 5156.4724 Energy for replicate 25 = 5411.8777 Energy for replicate 26 = 11061.1914 Energy for replicate 27 = 4844.6252 Energy for replicate 28 = 5993.8597 Energy for replicate 29 = 3943.7045 Energy for replicate 30 = 5231.3053 Total Energy of replicates = 85677.9268 NEB RMS = 0.000000 NSTEP = 39 TIME(PS) = 0.01950 TEMP(K) = 6901.34 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 76048.8060 BOND = 65584.4049 ANGLE = 9065.5729 DIHED = 897.9370 1-4 NB = 1268.8687 1-4 EEL = 1421.6348 VDWAALS = 568.7551 EELEC = -2100.5928 EGB = -657.7747 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7627 Energy for replicate 2 = -32.7250 Energy for replicate 3 = -32.7250 Energy for replicate 4 = -32.7250 Energy for replicate 5 = -32.7250 Energy for replicate 6 = -32.7250 Energy for replicate 7 = -32.7250 Energy for replicate 8 = -32.7250 Energy for replicate 9 = -32.7250 Energy for replicate 10 = -32.7250 Energy for replicate 11 = -32.7250 Energy for replicate 12 = -32.7250 Energy for replicate 13 = -32.7249 Energy for replicate 14 = -32.7211 Energy for replicate 15 = -29.3624 Energy for replicate 16 = 3091.8602 Energy for replicate 17 = 3293.6386 Energy for replicate 18 = 3240.6376 Energy for replicate 19 = 4718.3103 Energy for replicate 20 = 5036.3467 Energy for replicate 21 = 8519.6146 Energy for replicate 22 = 5563.7250 Energy for replicate 23 = 9705.2029 Energy for replicate 24 = 4806.5469 Energy for replicate 25 = 5425.2180 Energy for replicate 26 = 5593.0209 Energy for replicate 27 = 4050.3102 Energy for replicate 28 = 5500.8785 Energy for replicate 29 = 3321.2279 Energy for replicate 30 = 4669.8133 Total Energy of replicates = 76048.8060 NEB RMS = 0.000000 NSTEP = 40 TIME(PS) = 0.02000 TEMP(K) = 3606.64 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 70225.6477 BOND = 60027.9481 ANGLE = 8890.0592 DIHED = 899.6736 1-4 NB = 1400.8191 1-4 EEL = 1414.1679 VDWAALS = 340.6348 EELEC = -2083.5604 EGB = -664.0946 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7624 Energy for replicate 2 = -32.7263 Energy for replicate 3 = -32.7263 Energy for replicate 4 = -32.7263 Energy for replicate 5 = -32.7263 Energy for replicate 6 = -32.7263 Energy for replicate 7 = -32.7263 Energy for replicate 8 = -32.7263 Energy for replicate 9 = -32.7263 Energy for replicate 10 = -32.7263 Energy for replicate 11 = -32.7263 Energy for replicate 12 = -32.7263 Energy for replicate 13 = -32.7263 Energy for replicate 14 = -32.7216 Energy for replicate 15 = -29.1845 Energy for replicate 16 = 2887.2829 Energy for replicate 17 = 2951.8541 Energy for replicate 18 = 2888.3557 Energy for replicate 19 = 4445.0189 Energy for replicate 20 = 4727.6237 Energy for replicate 21 = 7992.7415 Energy for replicate 22 = 5061.3383 Energy for replicate 23 = 9239.1672 Energy for replicate 24 = 4395.9016 Energy for replicate 25 = 5305.7543 Energy for replicate 26 = 5543.1514 Energy for replicate 27 = 3480.4009 Energy for replicate 28 = 4851.6515 Energy for replicate 29 = 2801.2918 Energy for replicate 30 = 4141.4982 Total Energy of replicates = 70225.6477 NEB RMS = 0.000000 NSTEP = 41 TIME(PS) = 0.02050 TEMP(K) = 2774.72 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 63794.3501 BOND = 53859.2212 ANGLE = 8672.6778 DIHED = 891.9004 1-4 NB = 1434.9888 1-4 EEL = 1407.2505 VDWAALS = 265.4555 EELEC = -2070.2425 EGB = -666.9015 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7618 Energy for replicate 2 = -32.7287 Energy for replicate 3 = -32.7287 Energy for replicate 4 = -32.7287 Energy for replicate 5 = -32.7287 Energy for replicate 6 = -32.7287 Energy for replicate 7 = -32.7287 Energy for replicate 8 = -32.7287 Energy for replicate 9 = -32.7287 Energy for replicate 10 = -32.7287 Energy for replicate 11 = -32.7287 Energy for replicate 12 = -32.7287 Energy for replicate 13 = -32.7287 Energy for replicate 14 = -32.7233 Energy for replicate 15 = -28.9969 Energy for replicate 16 = 2639.8883 Energy for replicate 17 = 2617.9593 Energy for replicate 18 = 2554.9847 Energy for replicate 19 = 4085.3408 Energy for replicate 20 = 4319.4633 Energy for replicate 21 = 7274.3721 Energy for replicate 22 = 4508.4678 Energy for replicate 23 = 8480.8562 Energy for replicate 24 = 3975.2503 Energy for replicate 25 = 5102.9790 Energy for replicate 26 = 5467.6288 Energy for replicate 27 = 2989.3140 Energy for replicate 28 = 4166.8937 Energy for replicate 29 = 2399.7419 Energy for replicate 30 = 3698.4368 Total Energy of replicates = 63794.3501 NEB RMS = 0.000000 NSTEP = 42 TIME(PS) = 0.02100 TEMP(K) = 2613.28 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 57280.4210 BOND = 47886.2443 ANGLE = 8457.7973 DIHED = 868.7385 1-4 NB = 1155.2392 1-4 EEL = 1400.6983 VDWAALS = 238.9226 EELEC = -2060.1262 EGB = -667.0930 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7612 Energy for replicate 2 = -32.7306 Energy for replicate 3 = -32.7306 Energy for replicate 4 = -32.7306 Energy for replicate 5 = -32.7306 Energy for replicate 6 = -32.7306 Energy for replicate 7 = -32.7306 Energy for replicate 8 = -32.7306 Energy for replicate 9 = -32.7306 Energy for replicate 10 = -32.7306 Energy for replicate 11 = -32.7306 Energy for replicate 12 = -32.7306 Energy for replicate 13 = -32.7305 Energy for replicate 14 = -32.7246 Energy for replicate 15 = -28.8163 Energy for replicate 16 = 2386.0705 Energy for replicate 17 = 2321.0444 Energy for replicate 18 = 2265.9200 Energy for replicate 19 = 3727.0207 Energy for replicate 20 = 3885.4874 Energy for replicate 21 = 6321.0046 Energy for replicate 22 = 3961.8686 Energy for replicate 23 = 7623.5162 Energy for replicate 24 = 3577.9539 Energy for replicate 25 = 4852.1610 Energy for replicate 26 = 5275.2611 Energy for replicate 27 = 2586.4697 Energy for replicate 28 = 3520.7469 Energy for replicate 29 = 2104.7859 Energy for replicate 30 = 3358.1795 Total Energy of replicates = 57280.4210 NEB RMS = 0.000000 NSTEP = 43 TIME(PS) = 0.02150 TEMP(K) = 2462.26 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 51375.6267 BOND = 42372.6100 ANGLE = 8208.2531 DIHED = 846.4997 1-4 NB = 1044.5088 1-4 EEL = 1395.3081 VDWAALS = 226.4496 EELEC = -2052.1458 EGB = -665.8569 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7609 Energy for replicate 2 = -32.7318 Energy for replicate 3 = -32.7318 Energy for replicate 4 = -32.7318 Energy for replicate 5 = -32.7318 Energy for replicate 6 = -32.7318 Energy for replicate 7 = -32.7318 Energy for replicate 8 = -32.7318 Energy for replicate 9 = -32.7318 Energy for replicate 10 = -32.7318 Energy for replicate 11 = -32.7318 Energy for replicate 12 = -32.7318 Energy for replicate 13 = -32.7316 Energy for replicate 14 = -32.7250 Energy for replicate 15 = -28.6147 Energy for replicate 16 = 2144.7128 Energy for replicate 17 = 2073.1278 Energy for replicate 18 = 2028.7110 Energy for replicate 19 = 3391.8058 Energy for replicate 20 = 3463.4866 Energy for replicate 21 = 5463.9301 Energy for replicate 22 = 3450.4867 Energy for replicate 23 = 6774.0692 Energy for replicate 24 = 3221.9984 Energy for replicate 25 = 4578.3040 Energy for replicate 26 = 5025.4525 Energy for replicate 27 = 2276.8359 Energy for replicate 28 = 2953.0467 Energy for replicate 29 = 1896.3981 Energy for replicate 30 = 3120.1427 Total Energy of replicates = 51375.6267 NEB RMS = 0.000000 NSTEP = 44 TIME(PS) = 0.02200 TEMP(K) = 2300.05 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 46179.2243 BOND = 37559.8699 ANGLE = 7915.1396 DIHED = 843.2770 1-4 NB = 962.9451 1-4 EEL = 1391.2090 VDWAALS = 215.7856 EELEC = -2045.6549 EGB = -663.3470 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7614 Energy for replicate 2 = -32.7329 Energy for replicate 3 = -32.7329 Energy for replicate 4 = -32.7329 Energy for replicate 5 = -32.7329 Energy for replicate 6 = -32.7329 Energy for replicate 7 = -32.7329 Energy for replicate 8 = -32.7329 Energy for replicate 9 = -32.7329 Energy for replicate 10 = -32.7329 Energy for replicate 11 = -32.7329 Energy for replicate 12 = -32.7329 Energy for replicate 13 = -32.7328 Energy for replicate 14 = -32.7252 Energy for replicate 15 = -28.4046 Energy for replicate 16 = 1922.3292 Energy for replicate 17 = 1875.8313 Energy for replicate 18 = 1841.9855 Energy for replicate 19 = 3081.7916 Energy for replicate 20 = 3071.4806 Energy for replicate 21 = 4629.1888 Energy for replicate 22 = 2987.7121 Energy for replicate 23 = 5979.8047 Energy for replicate 24 = 2912.1643 Energy for replicate 25 = 4295.1010 Energy for replicate 26 = 4799.5101 Energy for replicate 27 = 2052.4131 Energy for replicate 28 = 2477.8466 Energy for replicate 29 = 1762.2391 Energy for replicate 30 = 2976.5125 Total Energy of replicates = 46179.2243 NEB RMS = 0.000000 NSTEP = 45 TIME(PS) = 0.02250 TEMP(K) = 2088.51 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 41750.6807 BOND = 33538.3421 ANGLE = 7577.7926 DIHED = 832.8107 1-4 NB = 901.4048 1-4 EEL = 1388.2532 VDWAALS = 212.3773 EELEC = -2040.1420 EGB = -660.1580 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7617 Energy for replicate 2 = -32.7334 Energy for replicate 3 = -32.7334 Energy for replicate 4 = -32.7334 Energy for replicate 5 = -32.7334 Energy for replicate 6 = -32.7334 Energy for replicate 7 = -32.7334 Energy for replicate 8 = -32.7334 Energy for replicate 9 = -32.7334 Energy for replicate 10 = -32.7334 Energy for replicate 11 = -32.7334 Energy for replicate 12 = -32.7334 Energy for replicate 13 = -32.7332 Energy for replicate 14 = -32.7247 Energy for replicate 15 = -28.1846 Energy for replicate 16 = 1720.8525 Energy for replicate 17 = 1728.0922 Energy for replicate 18 = 1703.3521 Energy for replicate 19 = 2797.7609 Energy for replicate 20 = 2718.8409 Energy for replicate 21 = 3869.3745 Energy for replicate 22 = 2581.8945 Energy for replicate 23 = 5261.2523 Energy for replicate 24 = 2649.2678 Energy for replicate 25 = 4011.0486 Energy for replicate 26 = 4610.9844 Energy for replicate 27 = 1879.4030 Energy for replicate 28 = 2092.4510 Energy for replicate 29 = 1692.9994 Energy for replicate 30 = 2919.5778 Total Energy of replicates = 41750.6807 NEB RMS = 0.000000 NSTEP = 46 TIME(PS) = 0.02300 TEMP(K) = 1857.25 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 38112.7538 BOND = 30316.5039 ANGLE = 7207.1529 DIHED = 823.3469 1-4 NB = 850.5302 1-4 EEL = 1386.6477 VDWAALS = 220.6376 EELEC = -2035.5976 EGB = -656.4678 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7622 Energy for replicate 2 = -32.7333 Energy for replicate 3 = -32.7333 Energy for replicate 4 = -32.7333 Energy for replicate 5 = -32.7333 Energy for replicate 6 = -32.7333 Energy for replicate 7 = -32.7333 Energy for replicate 8 = -32.7333 Energy for replicate 9 = -32.7333 Energy for replicate 10 = -32.7333 Energy for replicate 11 = -32.7333 Energy for replicate 12 = -32.7333 Energy for replicate 13 = -32.7330 Energy for replicate 14 = -32.7234 Energy for replicate 15 = -27.9443 Energy for replicate 16 = 1539.7128 Energy for replicate 17 = 1626.9822 Energy for replicate 18 = 1609.3128 Energy for replicate 19 = 2535.5931 Energy for replicate 20 = 2409.7783 Energy for replicate 21 = 3213.7332 Energy for replicate 22 = 2235.9849 Energy for replicate 23 = 4627.2451 Energy for replicate 24 = 2432.0745 Energy for replicate 25 = 3730.4506 Energy for replicate 26 = 4470.5401 Energy for replicate 27 = 1762.0323 Energy for replicate 28 = 1781.8050 Energy for replicate 29 = 1679.5417 Energy for replicate 30 = 2944.1966 Total Energy of replicates = 38112.7538 NEB RMS = 0.000000 NSTEP = 47 TIME(PS) = 0.02350 TEMP(K) = 1638.35 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 35262.4644 BOND = 27886.6181 ANGLE = 6839.0864 DIHED = 808.3521 1-4 NB = 802.8059 1-4 EEL = 1386.6170 VDWAALS = 223.9019 EELEC = -2032.4219 EGB = -652.4950 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7623 Energy for replicate 2 = -32.7322 Energy for replicate 3 = -32.7322 Energy for replicate 4 = -32.7322 Energy for replicate 5 = -32.7322 Energy for replicate 6 = -32.7322 Energy for replicate 7 = -32.7322 Energy for replicate 8 = -32.7322 Energy for replicate 9 = -32.7322 Energy for replicate 10 = -32.7322 Energy for replicate 11 = -32.7322 Energy for replicate 12 = -32.7322 Energy for replicate 13 = -32.7318 Energy for replicate 14 = -32.7212 Energy for replicate 15 = -27.7034 Energy for replicate 16 = 1378.8423 Energy for replicate 17 = 1569.8888 Energy for replicate 18 = 1557.1561 Energy for replicate 19 = 2288.5521 Energy for replicate 20 = 2146.6193 Energy for replicate 21 = 2671.9552 Energy for replicate 22 = 1949.8369 Energy for replicate 23 = 4063.9037 Energy for replicate 24 = 2261.9176 Energy for replicate 25 = 3455.5876 Energy for replicate 26 = 4395.9383 Energy for replicate 27 = 1703.4282 Energy for replicate 28 = 1538.7531 Energy for replicate 29 = 1716.7862 Energy for replicate 30 = 3049.2714 Total Energy of replicates = 35262.4644 NEB RMS = 0.000000 NSTEP = 48 TIME(PS) = 0.02400 TEMP(K) = 1448.51 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 33228.9801 BOND = 26254.9235 ANGLE = 6482.5673 DIHED = 828.9004 1-4 NB = 757.6622 1-4 EEL = 1388.6312 VDWAALS = 196.2974 EELEC = -2031.6096 EGB = -648.3922 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7623 Energy for replicate 2 = -32.7316 Energy for replicate 3 = -32.7316 Energy for replicate 4 = -32.7316 Energy for replicate 5 = -32.7316 Energy for replicate 6 = -32.7316 Energy for replicate 7 = -32.7316 Energy for replicate 8 = -32.7316 Energy for replicate 9 = -32.7316 Energy for replicate 10 = -32.7316 Energy for replicate 11 = -32.7316 Energy for replicate 12 = -32.7316 Energy for replicate 13 = -32.7311 Energy for replicate 14 = -32.7200 Energy for replicate 15 = -27.4641 Energy for replicate 16 = 1240.3593 Energy for replicate 17 = 1558.0457 Energy for replicate 18 = 1548.1568 Energy for replicate 19 = 2069.7409 Energy for replicate 20 = 1933.0079 Energy for replicate 21 = 2241.9943 Energy for replicate 22 = 1725.3282 Energy for replicate 23 = 3545.7031 Energy for replicate 24 = 2142.9154 Energy for replicate 25 = 3187.6775 Energy for replicate 26 = 4400.4315 Energy for replicate 27 = 1715.1207 Energy for replicate 28 = 1365.0470 Energy for replicate 29 = 1804.0153 Energy for replicate 30 = 3237.1611 Total Energy of replicates = 33228.9801 NEB RMS = 0.000000 NSTEP = 49 TIME(PS) = 0.02450 TEMP(K) = 1296.67 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 32081.3169 BOND = 25470.3863 ANGLE = 6167.4657 DIHED = 859.2299 1-4 NB = 717.9780 1-4 EEL = 1393.1078 VDWAALS = 151.5242 EELEC = -2034.3298 EGB = -644.0454 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7628 Energy for replicate 2 = -32.7321 Energy for replicate 3 = -32.7321 Energy for replicate 4 = -32.7321 Energy for replicate 5 = -32.7321 Energy for replicate 6 = -32.7321 Energy for replicate 7 = -32.7321 Energy for replicate 8 = -32.7321 Energy for replicate 9 = -32.7321 Energy for replicate 10 = -32.7321 Energy for replicate 11 = -32.7321 Energy for replicate 12 = -32.7321 Energy for replicate 13 = -32.7316 Energy for replicate 14 = -32.7201 Energy for replicate 15 = -27.2333 Energy for replicate 16 = 1128.8390 Energy for replicate 17 = 1597.1451 Energy for replicate 18 = 1588.2971 Energy for replicate 19 = 1882.1753 Energy for replicate 20 = 1775.4155 Energy for replicate 21 = 1912.4932 Energy for replicate 22 = 1568.1604 Energy for replicate 23 = 3086.8720 Energy for replicate 24 = 2072.2317 Energy for replicate 25 = 2928.8009 Energy for replicate 26 = 4496.8029 Energy for replicate 27 = 1806.6326 Energy for replicate 28 = 1262.9513 Energy for replicate 29 = 1946.3069 Energy for replicate 30 = 3513.6943 Total Energy of replicates = 32081.3169 NEB RMS = 0.000000 NSTEP = 50 TIME(PS) = 0.02500 TEMP(K) = 1188.21 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 31975.5541 BOND = 25627.3226 ANGLE = 5938.0900 DIHED = 880.9965 1-4 NB = 690.5816 1-4 EEL = 1400.3019 VDWAALS = 119.5234 EELEC = -2041.5006 EGB = -639.7612 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7626 Energy for replicate 2 = -32.7329 Energy for replicate 3 = -32.7329 Energy for replicate 4 = -32.7329 Energy for replicate 5 = -32.7329 Energy for replicate 6 = -32.7329 Energy for replicate 7 = -32.7329 Energy for replicate 8 = -32.7329 Energy for replicate 9 = -32.7329 Energy for replicate 10 = -32.7329 Energy for replicate 11 = -32.7329 Energy for replicate 12 = -32.7329 Energy for replicate 13 = -32.7323 Energy for replicate 14 = -32.7201 Energy for replicate 15 = -27.0427 Energy for replicate 16 = 1051.8587 Energy for replicate 17 = 1696.9930 Energy for replicate 18 = 1687.6905 Energy for replicate 19 = 1740.1162 Energy for replicate 20 = 1682.0969 Energy for replicate 21 = 1678.2029 Energy for replicate 22 = 1486.9083 Energy for replicate 23 = 2720.0971 Energy for replicate 24 = 2061.0010 Energy for replicate 25 = 2684.6440 Energy for replicate 26 = 4699.5947 Energy for replicate 27 = 1992.0437 Energy for replicate 28 = 1240.5178 Energy for replicate 29 = 2154.1431 Energy for replicate 30 = 3884.9658 Total Energy of replicates = 31975.5541 NEB RMS = 0.000000