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) = 0.07 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -933.4100 BOND = 17.6612 ANGLE = 54.1618 DIHED = 269.9418 1-4 NB = 88.0059 1-4 EEL = 1326.1565 VDWAALS = -49.1872 EELEC = -2086.7424 EGB = -553.4077 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7648 Energy for replicate 3 = -32.7648 Energy for replicate 4 = -32.7648 Energy for replicate 5 = -32.7648 Energy for replicate 6 = -32.7648 Energy for replicate 7 = -32.7648 Energy for replicate 8 = -32.7648 Energy for replicate 9 = -32.7648 Energy for replicate 10 = -32.7648 Energy for replicate 11 = -32.7648 Energy for replicate 12 = -32.7648 Energy for replicate 13 = -32.7648 Energy for replicate 14 = -32.7648 Energy for replicate 15 = -32.7633 Energy for replicate 16 = -29.4627 Energy for replicate 17 = -29.4627 Energy for replicate 18 = -29.4627 Energy for replicate 19 = -29.4627 Energy for replicate 20 = -29.4627 Energy for replicate 21 = -29.4627 Energy for replicate 22 = -29.4627 Energy for replicate 23 = -29.4627 Energy for replicate 24 = -29.4627 Energy for replicate 25 = -29.4627 Energy for replicate 26 = -29.4627 Energy for replicate 27 = -29.4627 Energy for replicate 28 = -29.4627 Energy for replicate 29 = -29.4627 Energy for replicate 30 = -29.4626 Total Energy of replicates = -933.4100 NEB RMS = 0.000000 NSTEP = 3 TIME(PS) = 0.00150 TEMP(K) = 0.17 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -933.3972 BOND = 17.6697 ANGLE = 54.1734 DIHED = 269.9449 1-4 NB = 88.0078 1-4 EEL = 1326.1348 VDWAALS = -49.1886 EELEC = -2086.7512 EGB = -553.3880 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7649 Energy for replicate 3 = -32.7649 Energy for replicate 4 = -32.7649 Energy for replicate 5 = -32.7649 Energy for replicate 6 = -32.7649 Energy for replicate 7 = -32.7649 Energy for replicate 8 = -32.7649 Energy for replicate 9 = -32.7649 Energy for replicate 10 = -32.7649 Energy for replicate 11 = -32.7649 Energy for replicate 12 = -32.7649 Energy for replicate 13 = -32.7649 Energy for replicate 14 = -32.7649 Energy for replicate 15 = -32.7455 Energy for replicate 16 = -29.4629 Energy for replicate 17 = -29.4629 Energy for replicate 18 = -29.4629 Energy for replicate 19 = -29.4629 Energy for replicate 20 = -29.4629 Energy for replicate 21 = -29.4629 Energy for replicate 22 = -29.4629 Energy for replicate 23 = -29.4629 Energy for replicate 24 = -29.4629 Energy for replicate 25 = -29.4629 Energy for replicate 26 = -29.4629 Energy for replicate 27 = -29.4629 Energy for replicate 28 = -29.4629 Energy for replicate 29 = -29.4629 Energy for replicate 30 = -29.4626 Total Energy of replicates = -933.3972 NEB RMS = 0.000000 NSTEP = 4 TIME(PS) = 0.00200 TEMP(K) = 0.25 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -933.3489 BOND = 17.7163 ANGLE = 54.1837 DIHED = 269.9465 1-4 NB = 88.0052 1-4 EEL = 1326.1173 VDWAALS = -49.1865 EELEC = -2086.7671 EGB = -553.3643 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7652 Energy for replicate 3 = -32.7652 Energy for replicate 4 = -32.7652 Energy for replicate 5 = -32.7652 Energy for replicate 6 = -32.7652 Energy for replicate 7 = -32.7652 Energy for replicate 8 = -32.7652 Energy for replicate 9 = -32.7652 Energy for replicate 10 = -32.7652 Energy for replicate 11 = -32.7652 Energy for replicate 12 = -32.7652 Energy for replicate 13 = -32.7652 Energy for replicate 14 = -32.7652 Energy for replicate 15 = -32.6925 Energy for replicate 16 = -29.4630 Energy for replicate 17 = -29.4630 Energy for replicate 18 = -29.4630 Energy for replicate 19 = -29.4630 Energy for replicate 20 = -29.4630 Energy for replicate 21 = -29.4630 Energy for replicate 22 = -29.4630 Energy for replicate 23 = -29.4630 Energy for replicate 24 = -29.4630 Energy for replicate 25 = -29.4630 Energy for replicate 26 = -29.4630 Energy for replicate 27 = -29.4630 Energy for replicate 28 = -29.4630 Energy for replicate 29 = -29.4630 Energy for replicate 30 = -29.4626 Total Energy of replicates = -933.3489 NEB RMS = 0.000000 NSTEP = 5 TIME(PS) = 0.00250 TEMP(K) = 0.29 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -933.2567 BOND = 17.8148 ANGLE = 54.1844 DIHED = 269.9465 1-4 NB = 88.0136 1-4 EEL = 1326.0773 VDWAALS = -49.1871 EELEC = -2086.7697 EGB = -553.3365 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7653 Energy for replicate 3 = -32.7653 Energy for replicate 4 = -32.7653 Energy for replicate 5 = -32.7653 Energy for replicate 6 = -32.7653 Energy for replicate 7 = -32.7653 Energy for replicate 8 = -32.7653 Energy for replicate 9 = -32.7653 Energy for replicate 10 = -32.7653 Energy for replicate 11 = -32.7653 Energy for replicate 12 = -32.7653 Energy for replicate 13 = -32.7653 Energy for replicate 14 = -32.7653 Energy for replicate 15 = -32.5967 Energy for replicate 16 = -29.4631 Energy for replicate 17 = -29.4631 Energy for replicate 18 = -29.4631 Energy for replicate 19 = -29.4631 Energy for replicate 20 = -29.4631 Energy for replicate 21 = -29.4631 Energy for replicate 22 = -29.4631 Energy for replicate 23 = -29.4631 Energy for replicate 24 = -29.4631 Energy for replicate 25 = -29.4631 Energy for replicate 26 = -29.4631 Energy for replicate 27 = -29.4631 Energy for replicate 28 = -29.4631 Energy for replicate 29 = -29.4631 Energy for replicate 30 = -29.4626 Total Energy of replicates = -933.2567 NEB RMS = 0.000000 NSTEP = 6 TIME(PS) = 0.00300 TEMP(K) = 0.32 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -933.1249 BOND = 17.9674 ANGLE = 54.1844 DIHED = 269.9513 1-4 NB = 88.0123 1-4 EEL = 1326.0127 VDWAALS = -49.1917 EELEC = -2086.7589 EGB = -553.3025 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7656 Energy for replicate 3 = -32.7656 Energy for replicate 4 = -32.7656 Energy for replicate 5 = -32.7656 Energy for replicate 6 = -32.7656 Energy for replicate 7 = -32.7656 Energy for replicate 8 = -32.7656 Energy for replicate 9 = -32.7656 Energy for replicate 10 = -32.7656 Energy for replicate 11 = -32.7656 Energy for replicate 12 = -32.7656 Energy for replicate 13 = -32.7656 Energy for replicate 14 = -32.7656 Energy for replicate 15 = -32.4613 Energy for replicate 16 = -29.4632 Energy for replicate 17 = -29.4632 Energy for replicate 18 = -29.4632 Energy for replicate 19 = -29.4632 Energy for replicate 20 = -29.4632 Energy for replicate 21 = -29.4632 Energy for replicate 22 = -29.4632 Energy for replicate 23 = -29.4632 Energy for replicate 24 = -29.4632 Energy for replicate 25 = -29.4632 Energy for replicate 26 = -29.4632 Energy for replicate 27 = -29.4632 Energy for replicate 28 = -29.4632 Energy for replicate 29 = -29.4632 Energy for replicate 30 = -29.4626 Total Energy of replicates = -933.1249 NEB RMS = 0.000000 NSTEP = 7 TIME(PS) = 0.00350 TEMP(K) = 0.33 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -932.9568 BOND = 18.1737 ANGLE = 54.2073 DIHED = 269.9569 1-4 NB = 88.0085 1-4 EEL = 1325.9148 VDWAALS = -49.1967 EELEC = -2086.7417 EGB = -553.2796 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7656 Energy for replicate 3 = -32.7656 Energy for replicate 4 = -32.7656 Energy for replicate 5 = -32.7656 Energy for replicate 6 = -32.7656 Energy for replicate 7 = -32.7656 Energy for replicate 8 = -32.7656 Energy for replicate 9 = -32.7656 Energy for replicate 10 = -32.7656 Energy for replicate 11 = -32.7656 Energy for replicate 12 = -32.7656 Energy for replicate 13 = -32.7656 Energy for replicate 14 = -32.7656 Energy for replicate 15 = -32.2910 Energy for replicate 16 = -29.4633 Energy for replicate 17 = -29.4633 Energy for replicate 18 = -29.4633 Energy for replicate 19 = -29.4633 Energy for replicate 20 = -29.4633 Energy for replicate 21 = -29.4633 Energy for replicate 22 = -29.4633 Energy for replicate 23 = -29.4633 Energy for replicate 24 = -29.4633 Energy for replicate 25 = -29.4633 Energy for replicate 26 = -29.4633 Energy for replicate 27 = -29.4633 Energy for replicate 28 = -29.4633 Energy for replicate 29 = -29.4633 Energy for replicate 30 = -29.4626 Total Energy of replicates = -932.9568 NEB RMS = 0.000000 NSTEP = 8 TIME(PS) = 0.00400 TEMP(K) = 0.35 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -932.7675 BOND = 18.3443 ANGLE = 54.2705 DIHED = 269.9624 1-4 NB = 88.0118 1-4 EEL = 1325.8380 VDWAALS = -49.2021 EELEC = -2086.7195 EGB = -553.2730 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7656 Energy for replicate 3 = -32.7656 Energy for replicate 4 = -32.7656 Energy for replicate 5 = -32.7656 Energy for replicate 6 = -32.7656 Energy for replicate 7 = -32.7656 Energy for replicate 8 = -32.7656 Energy for replicate 9 = -32.7656 Energy for replicate 10 = -32.7656 Energy for replicate 11 = -32.7656 Energy for replicate 12 = -32.7656 Energy for replicate 13 = -32.7656 Energy for replicate 14 = -32.7656 Energy for replicate 15 = -32.0975 Energy for replicate 16 = -29.4636 Energy for replicate 17 = -29.4636 Energy for replicate 18 = -29.4636 Energy for replicate 19 = -29.4636 Energy for replicate 20 = -29.4636 Energy for replicate 21 = -29.4636 Energy for replicate 22 = -29.4636 Energy for replicate 23 = -29.4636 Energy for replicate 24 = -29.4636 Energy for replicate 25 = -29.4636 Energy for replicate 26 = -29.4636 Energy for replicate 27 = -29.4636 Energy for replicate 28 = -29.4636 Energy for replicate 29 = -29.4636 Energy for replicate 30 = -29.4626 Total Energy of replicates = -932.7675 NEB RMS = 0.000000 NSTEP = 9 TIME(PS) = 0.00450 TEMP(K) = 0.35 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -932.5677 BOND = 18.5222 ANGLE = 54.3197 DIHED = 269.9623 1-4 NB = 88.0167 1-4 EEL = 1325.7548 VDWAALS = -49.2063 EELEC = -2086.6824 EGB = -553.2546 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7658 Energy for replicate 3 = -32.7658 Energy for replicate 4 = -32.7658 Energy for replicate 5 = -32.7658 Energy for replicate 6 = -32.7658 Energy for replicate 7 = -32.7658 Energy for replicate 8 = -32.7658 Energy for replicate 9 = -32.7658 Energy for replicate 10 = -32.7658 Energy for replicate 11 = -32.7658 Energy for replicate 12 = -32.7658 Energy for replicate 13 = -32.7658 Energy for replicate 14 = -32.7657 Energy for replicate 15 = -31.8941 Energy for replicate 16 = -29.4637 Energy for replicate 17 = -29.4637 Energy for replicate 18 = -29.4637 Energy for replicate 19 = -29.4637 Energy for replicate 20 = -29.4637 Energy for replicate 21 = -29.4637 Energy for replicate 22 = -29.4637 Energy for replicate 23 = -29.4637 Energy for replicate 24 = -29.4637 Energy for replicate 25 = -29.4637 Energy for replicate 26 = -29.4637 Energy for replicate 27 = -29.4637 Energy for replicate 28 = -29.4637 Energy for replicate 29 = -29.4637 Energy for replicate 30 = -29.4626 Total Energy of replicates = -932.5677 NEB RMS = 0.000000 NSTEP = 10 TIME(PS) = 0.00500 TEMP(K) = 0.34 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -932.3605 BOND = 18.7011 ANGLE = 54.3715 DIHED = 269.9642 1-4 NB = 88.0197 1-4 EEL = 1325.7061 VDWAALS = -49.2098 EELEC = -2086.6661 EGB = -553.2472 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7658 Energy for replicate 3 = -32.7658 Energy for replicate 4 = -32.7658 Energy for replicate 5 = -32.7658 Energy for replicate 6 = -32.7658 Energy for replicate 7 = -32.7658 Energy for replicate 8 = -32.7658 Energy for replicate 9 = -32.7658 Energy for replicate 10 = -32.7658 Energy for replicate 11 = -32.7658 Energy for replicate 12 = -32.7658 Energy for replicate 13 = -32.7658 Energy for replicate 14 = -32.7657 Energy for replicate 15 = -31.6877 Energy for replicate 16 = -29.4636 Energy for replicate 17 = -29.4636 Energy for replicate 18 = -29.4636 Energy for replicate 19 = -29.4636 Energy for replicate 20 = -29.4636 Energy for replicate 21 = -29.4636 Energy for replicate 22 = -29.4636 Energy for replicate 23 = -29.4636 Energy for replicate 24 = -29.4636 Energy for replicate 25 = -29.4636 Energy for replicate 26 = -29.4636 Energy for replicate 27 = -29.4636 Energy for replicate 28 = -29.4636 Energy for replicate 29 = -29.4636 Energy for replicate 30 = -29.4626 Total Energy of replicates = -932.3605 NEB RMS = 0.000000 NSTEP = 11 TIME(PS) = 0.00550 TEMP(K) = 0.34 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -932.1501 BOND = 18.8802 ANGLE = 54.4182 DIHED = 269.9708 1-4 NB = 88.0339 1-4 EEL = 1325.6354 VDWAALS = -49.2130 EELEC = -2086.6661 EGB = -553.2095 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7658 Energy for replicate 3 = -32.7658 Energy for replicate 4 = -32.7658 Energy for replicate 5 = -32.7658 Energy for replicate 6 = -32.7658 Energy for replicate 7 = -32.7658 Energy for replicate 8 = -32.7658 Energy for replicate 9 = -32.7658 Energy for replicate 10 = -32.7658 Energy for replicate 11 = -32.7658 Energy for replicate 12 = -32.7658 Energy for replicate 13 = -32.7658 Energy for replicate 14 = -32.7658 Energy for replicate 15 = -31.4784 Energy for replicate 16 = -29.4635 Energy for replicate 17 = -29.4635 Energy for replicate 18 = -29.4635 Energy for replicate 19 = -29.4635 Energy for replicate 20 = -29.4635 Energy for replicate 21 = -29.4635 Energy for replicate 22 = -29.4635 Energy for replicate 23 = -29.4635 Energy for replicate 24 = -29.4635 Energy for replicate 25 = -29.4635 Energy for replicate 26 = -29.4635 Energy for replicate 27 = -29.4635 Energy for replicate 28 = -29.4635 Energy for replicate 29 = -29.4635 Energy for replicate 30 = -29.4626 Total Energy of replicates = -932.1501 NEB RMS = 0.000000 NSTEP = 12 TIME(PS) = 0.00600 TEMP(K) = 0.33 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -931.9534 BOND = 19.0367 ANGLE = 54.4690 DIHED = 269.9829 1-4 NB = 88.0533 1-4 EEL = 1325.5875 VDWAALS = -49.2198 EELEC = -2086.6809 EGB = -553.1823 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7659 Energy for replicate 3 = -32.7659 Energy for replicate 4 = -32.7659 Energy for replicate 5 = -32.7659 Energy for replicate 6 = -32.7659 Energy for replicate 7 = -32.7659 Energy for replicate 8 = -32.7659 Energy for replicate 9 = -32.7659 Energy for replicate 10 = -32.7659 Energy for replicate 11 = -32.7659 Energy for replicate 12 = -32.7659 Energy for replicate 13 = -32.7659 Energy for replicate 14 = -32.7659 Energy for replicate 15 = -31.2819 Energy for replicate 16 = -29.4634 Energy for replicate 17 = -29.4634 Energy for replicate 18 = -29.4634 Energy for replicate 19 = -29.4634 Energy for replicate 20 = -29.4634 Energy for replicate 21 = -29.4634 Energy for replicate 22 = -29.4634 Energy for replicate 23 = -29.4634 Energy for replicate 24 = -29.4634 Energy for replicate 25 = -29.4634 Energy for replicate 26 = -29.4634 Energy for replicate 27 = -29.4634 Energy for replicate 28 = -29.4634 Energy for replicate 29 = -29.4634 Energy for replicate 30 = -29.4626 Total Energy of replicates = -931.9534 NEB RMS = 0.000000 NSTEP = 13 TIME(PS) = 0.00650 TEMP(K) = 0.35 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -931.7653 BOND = 19.2243 ANGLE = 54.4737 DIHED = 269.9853 1-4 NB = 88.0606 1-4 EEL = 1325.5571 VDWAALS = -49.2203 EELEC = -2086.6851 EGB = -553.1609 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7660 Energy for replicate 3 = -32.7660 Energy for replicate 4 = -32.7660 Energy for replicate 5 = -32.7660 Energy for replicate 6 = -32.7660 Energy for replicate 7 = -32.7660 Energy for replicate 8 = -32.7660 Energy for replicate 9 = -32.7660 Energy for replicate 10 = -32.7660 Energy for replicate 11 = -32.7660 Energy for replicate 12 = -32.7660 Energy for replicate 13 = -32.7660 Energy for replicate 14 = -32.7660 Energy for replicate 15 = -31.0954 Energy for replicate 16 = -29.4632 Energy for replicate 17 = -29.4632 Energy for replicate 18 = -29.4632 Energy for replicate 19 = -29.4632 Energy for replicate 20 = -29.4632 Energy for replicate 21 = -29.4632 Energy for replicate 22 = -29.4632 Energy for replicate 23 = -29.4632 Energy for replicate 24 = -29.4632 Energy for replicate 25 = -29.4632 Energy for replicate 26 = -29.4632 Energy for replicate 27 = -29.4632 Energy for replicate 28 = -29.4632 Energy for replicate 29 = -29.4632 Energy for replicate 30 = -29.4626 Total Energy of replicates = -931.7653 NEB RMS = 0.000000 NSTEP = 14 TIME(PS) = 0.00700 TEMP(K) = 0.37 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -931.5786 BOND = 19.3924 ANGLE = 54.4718 DIHED = 269.9865 1-4 NB = 88.0575 1-4 EEL = 1325.5893 VDWAALS = -49.2186 EELEC = -2086.7222 EGB = -553.1353 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7660 Energy for replicate 3 = -32.7660 Energy for replicate 4 = -32.7660 Energy for replicate 5 = -32.7660 Energy for replicate 6 = -32.7660 Energy for replicate 7 = -32.7660 Energy for replicate 8 = -32.7660 Energy for replicate 9 = -32.7660 Energy for replicate 10 = -32.7660 Energy for replicate 11 = -32.7660 Energy for replicate 12 = -32.7660 Energy for replicate 13 = -32.7660 Energy for replicate 14 = -32.7660 Energy for replicate 15 = -30.9115 Energy for replicate 16 = -29.4630 Energy for replicate 17 = -29.4630 Energy for replicate 18 = -29.4630 Energy for replicate 19 = -29.4630 Energy for replicate 20 = -29.4630 Energy for replicate 21 = -29.4630 Energy for replicate 22 = -29.4630 Energy for replicate 23 = -29.4630 Energy for replicate 24 = -29.4630 Energy for replicate 25 = -29.4630 Energy for replicate 26 = -29.4630 Energy for replicate 27 = -29.4630 Energy for replicate 28 = -29.4630 Energy for replicate 29 = -29.4630 Energy for replicate 30 = -29.4626 Total Energy of replicates = -931.5786 NEB RMS = 0.000000 NSTEP = 15 TIME(PS) = 0.00750 TEMP(K) = 0.37 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -931.3922 BOND = 19.5181 ANGLE = 54.4582 DIHED = 269.9811 1-4 NB = 88.0672 1-4 EEL = 1325.6516 VDWAALS = -49.2154 EELEC = -2086.7542 EGB = -553.0989 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7661 Energy for replicate 3 = -32.7661 Energy for replicate 4 = -32.7661 Energy for replicate 5 = -32.7661 Energy for replicate 6 = -32.7661 Energy for replicate 7 = -32.7661 Energy for replicate 8 = -32.7661 Energy for replicate 9 = -32.7661 Energy for replicate 10 = -32.7661 Energy for replicate 11 = -32.7661 Energy for replicate 12 = -32.7661 Energy for replicate 13 = -32.7661 Energy for replicate 14 = -32.7660 Energy for replicate 15 = -30.7251 Energy for replicate 16 = -29.4629 Energy for replicate 17 = -29.4629 Energy for replicate 18 = -29.4629 Energy for replicate 19 = -29.4629 Energy for replicate 20 = -29.4629 Energy for replicate 21 = -29.4629 Energy for replicate 22 = -29.4629 Energy for replicate 23 = -29.4629 Energy for replicate 24 = -29.4629 Energy for replicate 25 = -29.4629 Energy for replicate 26 = -29.4629 Energy for replicate 27 = -29.4629 Energy for replicate 28 = -29.4629 Energy for replicate 29 = -29.4629 Energy for replicate 30 = -29.4626 Total Energy of replicates = -931.3922 NEB RMS = 0.000000 NSTEP = 16 TIME(PS) = 0.00800 TEMP(K) = 0.40 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -931.2148 BOND = 19.6682 ANGLE = 54.4077 DIHED = 269.9854 1-4 NB = 88.0851 1-4 EEL = 1325.7251 VDWAALS = -49.2028 EELEC = -2086.8308 EGB = -553.0529 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7657 Energy for replicate 3 = -32.7657 Energy for replicate 4 = -32.7657 Energy for replicate 5 = -32.7657 Energy for replicate 6 = -32.7657 Energy for replicate 7 = -32.7657 Energy for replicate 8 = -32.7657 Energy for replicate 9 = -32.7657 Energy for replicate 10 = -32.7657 Energy for replicate 11 = -32.7657 Energy for replicate 12 = -32.7657 Energy for replicate 13 = -32.7657 Energy for replicate 14 = -32.7655 Energy for replicate 15 = -30.5528 Energy for replicate 16 = -29.4629 Energy for replicate 17 = -29.4629 Energy for replicate 18 = -29.4629 Energy for replicate 19 = -29.4629 Energy for replicate 20 = -29.4629 Energy for replicate 21 = -29.4629 Energy for replicate 22 = -29.4629 Energy for replicate 23 = -29.4629 Energy for replicate 24 = -29.4629 Energy for replicate 25 = -29.4629 Energy for replicate 26 = -29.4629 Energy for replicate 27 = -29.4629 Energy for replicate 28 = -29.4629 Energy for replicate 29 = -29.4629 Energy for replicate 30 = -29.4626 Total Energy of replicates = -931.2148 NEB RMS = 0.000000 NSTEP = 17 TIME(PS) = 0.00850 TEMP(K) = 0.40 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -931.0408 BOND = 19.8064 ANGLE = 54.4011 DIHED = 269.9958 1-4 NB = 88.0956 1-4 EEL = 1325.7461 VDWAALS = -49.1920 EELEC = -2086.8852 EGB = -553.0086 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7655 Energy for replicate 3 = -32.7655 Energy for replicate 4 = -32.7655 Energy for replicate 5 = -32.7655 Energy for replicate 6 = -32.7655 Energy for replicate 7 = -32.7655 Energy for replicate 8 = -32.7655 Energy for replicate 9 = -32.7655 Energy for replicate 10 = -32.7655 Energy for replicate 11 = -32.7655 Energy for replicate 12 = -32.7655 Energy for replicate 13 = -32.7655 Energy for replicate 14 = -32.7651 Energy for replicate 15 = -30.3866 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 = -931.0408 NEB RMS = 0.000000 NSTEP = 18 TIME(PS) = 0.00900 TEMP(K) = 0.43 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -930.8853 BOND = 19.8673 ANGLE = 54.4779 DIHED = 270.0042 1-4 NB = 88.1041 1-4 EEL = 1325.7592 VDWAALS = -49.1835 EELEC = -2086.9117 EGB = -553.0028 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7652 Energy for replicate 3 = -32.7652 Energy for replicate 4 = -32.7652 Energy for replicate 5 = -32.7652 Energy for replicate 6 = -32.7652 Energy for replicate 7 = -32.7652 Energy for replicate 8 = -32.7652 Energy for replicate 9 = -32.7652 Energy for replicate 10 = -32.7652 Energy for replicate 11 = -32.7652 Energy for replicate 12 = -32.7652 Energy for replicate 13 = -32.7652 Energy for replicate 14 = -32.7647 Energy for replicate 15 = -30.2365 Energy for replicate 16 = -29.4625 Energy for replicate 17 = -29.4625 Energy for replicate 18 = -29.4625 Energy for replicate 19 = -29.4625 Energy for replicate 20 = -29.4625 Energy for replicate 21 = -29.4625 Energy for replicate 22 = -29.4625 Energy for replicate 23 = -29.4625 Energy for replicate 24 = -29.4625 Energy for replicate 25 = -29.4625 Energy for replicate 26 = -29.4625 Energy for replicate 27 = -29.4625 Energy for replicate 28 = -29.4625 Energy for replicate 29 = -29.4625 Energy for replicate 30 = -29.4626 Total Energy of replicates = -930.8853 NEB RMS = 0.000000 NSTEP = 19 TIME(PS) = 0.00950 TEMP(K) = 0.45 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -930.7390 BOND = 19.8710 ANGLE = 54.5820 DIHED = 270.0158 1-4 NB = 88.1319 1-4 EEL = 1325.7674 VDWAALS = -49.1713 EELEC = -2086.9361 EGB = -552.9997 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7649 Energy for replicate 3 = -32.7649 Energy for replicate 4 = -32.7649 Energy for replicate 5 = -32.7649 Energy for replicate 6 = -32.7649 Energy for replicate 7 = -32.7649 Energy for replicate 8 = -32.7649 Energy for replicate 9 = -32.7649 Energy for replicate 10 = -32.7649 Energy for replicate 11 = -32.7649 Energy for replicate 12 = -32.7649 Energy for replicate 13 = -32.7649 Energy for replicate 14 = -32.7643 Energy for replicate 15 = -30.0911 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 = -930.7390 NEB RMS = 0.000000 NSTEP = 20 TIME(PS) = 0.01000 TEMP(K) = 0.45 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -930.5980 BOND = 19.9296 ANGLE = 54.7100 DIHED = 270.0323 1-4 NB = 88.1348 1-4 EEL = 1325.6715 VDWAALS = -49.1699 EELEC = -2086.9266 EGB = -552.9796 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 = -32.7640 Energy for replicate 15 = -29.9561 Energy for replicate 16 = -29.4625 Energy for replicate 17 = -29.4625 Energy for replicate 18 = -29.4625 Energy for replicate 19 = -29.4625 Energy for replicate 20 = -29.4625 Energy for replicate 21 = -29.4625 Energy for replicate 22 = -29.4625 Energy for replicate 23 = -29.4625 Energy for replicate 24 = -29.4625 Energy for replicate 25 = -29.4625 Energy for replicate 26 = -29.4625 Energy for replicate 27 = -29.4625 Energy for replicate 28 = -29.4625 Energy for replicate 29 = -29.4625 Energy for replicate 30 = -29.4626 Total Energy of replicates = -930.5980 NEB RMS = 0.000000 NSTEP = 21 TIME(PS) = 0.01050 TEMP(K) = 0.51 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -930.4776 BOND = 20.0271 ANGLE = 54.8355 DIHED = 270.0606 1-4 NB = 88.1081 1-4 EEL = 1325.5516 VDWAALS = -49.1778 EELEC = -2086.9248 EGB = -552.9579 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 = -32.7640 Energy for replicate 15 = -29.8345 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 = -930.4776 NEB RMS = 0.000000 NSTEP = 22 TIME(PS) = 0.01100 TEMP(K) = 0.51 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -930.3470 BOND = 20.1178 ANGLE = 54.8833 DIHED = 270.0891 1-4 NB = 88.1006 1-4 EEL = 1325.5360 VDWAALS = -49.1826 EELEC = -2086.9294 EGB = -552.9617 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7644 Energy for replicate 3 = -32.7644 Energy for replicate 4 = -32.7644 Energy for replicate 5 = -32.7644 Energy for replicate 6 = -32.7644 Energy for replicate 7 = -32.7644 Energy for replicate 8 = -32.7644 Energy for replicate 9 = -32.7644 Energy for replicate 10 = -32.7644 Energy for replicate 11 = -32.7644 Energy for replicate 12 = -32.7644 Energy for replicate 13 = -32.7644 Energy for replicate 14 = -32.7637 Energy for replicate 15 = -29.7100 Energy for replicate 16 = -29.4624 Energy for replicate 17 = -29.4624 Energy for replicate 18 = -29.4624 Energy for replicate 19 = -29.4624 Energy for replicate 20 = -29.4624 Energy for replicate 21 = -29.4624 Energy for replicate 22 = -29.4624 Energy for replicate 23 = -29.4624 Energy for replicate 24 = -29.4624 Energy for replicate 25 = -29.4624 Energy for replicate 26 = -29.4624 Energy for replicate 27 = -29.4624 Energy for replicate 28 = -29.4624 Energy for replicate 29 = -29.4624 Energy for replicate 30 = -29.4626 Total Energy of replicates = -930.3470 NEB RMS = 0.000000 NSTEP = 23 TIME(PS) = 0.01150 TEMP(K) = 0.49 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -930.1978 BOND = 20.2341 ANGLE = 54.9273 DIHED = 270.1035 1-4 NB = 88.1142 1-4 EEL = 1325.4948 VDWAALS = -49.1847 EELEC = -2086.9301 EGB = -552.9569 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7639 Energy for replicate 3 = -32.7639 Energy for replicate 4 = -32.7639 Energy for replicate 5 = -32.7639 Energy for replicate 6 = -32.7639 Energy for replicate 7 = -32.7639 Energy for replicate 8 = -32.7639 Energy for replicate 9 = -32.7639 Energy for replicate 10 = -32.7639 Energy for replicate 11 = -32.7639 Energy for replicate 12 = -32.7639 Energy for replicate 13 = -32.7639 Energy for replicate 14 = -32.7630 Energy for replicate 15 = -29.5746 Energy for replicate 16 = -29.4618 Energy for replicate 17 = -29.4618 Energy for replicate 18 = -29.4618 Energy for replicate 19 = -29.4618 Energy for replicate 20 = -29.4618 Energy for replicate 21 = -29.4618 Energy for replicate 22 = -29.4618 Energy for replicate 23 = -29.4618 Energy for replicate 24 = -29.4618 Energy for replicate 25 = -29.4618 Energy for replicate 26 = -29.4618 Energy for replicate 27 = -29.4618 Energy for replicate 28 = -29.4618 Energy for replicate 29 = -29.4619 Energy for replicate 30 = -29.4626 Total Energy of replicates = -930.1978 NEB RMS = 0.000000 NSTEP = 24 TIME(PS) = 0.01200 TEMP(K) = 0.49 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -930.0755 BOND = 20.2577 ANGLE = 55.0116 DIHED = 270.1176 1-4 NB = 88.1173 1-4 EEL = 1325.4809 VDWAALS = -49.1770 EELEC = -2086.9470 EGB = -552.9366 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7638 Energy for replicate 3 = -32.7638 Energy for replicate 4 = -32.7638 Energy for replicate 5 = -32.7638 Energy for replicate 6 = -32.7638 Energy for replicate 7 = -32.7638 Energy for replicate 8 = -32.7638 Energy for replicate 9 = -32.7638 Energy for replicate 10 = -32.7638 Energy for replicate 11 = -32.7638 Energy for replicate 12 = -32.7638 Energy for replicate 13 = -32.7638 Energy for replicate 14 = -32.7627 Energy for replicate 15 = -29.4533 Energy for replicate 16 = -29.4619 Energy for replicate 17 = -29.4619 Energy for replicate 18 = -29.4619 Energy for replicate 19 = -29.4619 Energy for replicate 20 = -29.4619 Energy for replicate 21 = -29.4619 Energy for replicate 22 = -29.4619 Energy for replicate 23 = -29.4619 Energy for replicate 24 = -29.4619 Energy for replicate 25 = -29.4619 Energy for replicate 26 = -29.4619 Energy for replicate 27 = -29.4619 Energy for replicate 28 = -29.4619 Energy for replicate 29 = -29.4619 Energy for replicate 30 = -29.4626 Total Energy of replicates = -930.0755 NEB RMS = 0.000000 NSTEP = 25 TIME(PS) = 0.01250 TEMP(K) = 0.57 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -929.9515 BOND = 20.2159 ANGLE = 55.1543 DIHED = 270.1328 1-4 NB = 88.1634 1-4 EEL = 1325.4076 VDWAALS = -49.1745 EELEC = -2086.9814 EGB = -552.8696 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7636 Energy for replicate 3 = -32.7636 Energy for replicate 4 = -32.7636 Energy for replicate 5 = -32.7636 Energy for replicate 6 = -32.7636 Energy for replicate 7 = -32.7636 Energy for replicate 8 = -32.7636 Energy for replicate 9 = -32.7636 Energy for replicate 10 = -32.7636 Energy for replicate 11 = -32.7636 Energy for replicate 12 = -32.7636 Energy for replicate 13 = -32.7636 Energy for replicate 14 = -32.7625 Energy for replicate 15 = -29.3380 Energy for replicate 16 = -29.4574 Energy for replicate 17 = -29.4618 Energy for replicate 18 = -29.4618 Energy for replicate 19 = -29.4618 Energy for replicate 20 = -29.4618 Energy for replicate 21 = -29.4618 Energy for replicate 22 = -29.4618 Energy for replicate 23 = -29.4618 Energy for replicate 24 = -29.4618 Energy for replicate 25 = -29.4618 Energy for replicate 26 = -29.4618 Energy for replicate 27 = -29.4618 Energy for replicate 28 = -29.4618 Energy for replicate 29 = -29.4618 Energy for replicate 30 = -29.4626 Total Energy of replicates = -929.9515 NEB RMS = 0.000000 NSTEP = 26 TIME(PS) = 0.01300 TEMP(K) = 0.66 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -929.7914 BOND = 20.3006 ANGLE = 55.1848 DIHED = 270.1575 1-4 NB = 88.1831 1-4 EEL = 1325.3602 VDWAALS = -49.1874 EELEC = -2086.9720 EGB = -552.8182 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7631 Energy for replicate 3 = -32.7631 Energy for replicate 4 = -32.7631 Energy for replicate 5 = -32.7631 Energy for replicate 6 = -32.7631 Energy for replicate 7 = -32.7631 Energy for replicate 8 = -32.7631 Energy for replicate 9 = -32.7631 Energy for replicate 10 = -32.7631 Energy for replicate 11 = -32.7631 Energy for replicate 12 = -32.7631 Energy for replicate 13 = -32.7631 Energy for replicate 14 = -32.7619 Energy for replicate 15 = -29.2229 Energy for replicate 16 = -29.4282 Energy for replicate 17 = -29.4611 Energy for replicate 18 = -29.4611 Energy for replicate 19 = -29.4611 Energy for replicate 20 = -29.4611 Energy for replicate 21 = -29.4611 Energy for replicate 22 = -29.4611 Energy for replicate 23 = -29.4611 Energy for replicate 24 = -29.4611 Energy for replicate 25 = -29.4611 Energy for replicate 26 = -29.4611 Energy for replicate 27 = -29.4611 Energy for replicate 28 = -29.4611 Energy for replicate 29 = -29.4611 Energy for replicate 30 = -29.4626 Total Energy of replicates = -929.7914 NEB RMS = 0.000000 NSTEP = 27 TIME(PS) = 0.01350 TEMP(K) = 0.73 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -929.6078 BOND = 20.4001 ANGLE = 55.2450 DIHED = 270.1905 1-4 NB = 88.1922 1-4 EEL = 1325.2676 VDWAALS = -49.2034 EELEC = -2086.9069 EGB = -552.7930 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7629 Energy for replicate 3 = -32.7629 Energy for replicate 4 = -32.7629 Energy for replicate 5 = -32.7629 Energy for replicate 6 = -32.7629 Energy for replicate 7 = -32.7629 Energy for replicate 8 = -32.7629 Energy for replicate 9 = -32.7629 Energy for replicate 10 = -32.7629 Energy for replicate 11 = -32.7629 Energy for replicate 12 = -32.7629 Energy for replicate 13 = -32.7629 Energy for replicate 14 = -32.7617 Energy for replicate 15 = -29.1148 Energy for replicate 16 = -29.3604 Energy for replicate 17 = -29.4607 Energy for replicate 18 = -29.4607 Energy for replicate 19 = -29.4607 Energy for replicate 20 = -29.4607 Energy for replicate 21 = -29.4607 Energy for replicate 22 = -29.4607 Energy for replicate 23 = -29.4607 Energy for replicate 24 = -29.4607 Energy for replicate 25 = -29.4607 Energy for replicate 26 = -29.4607 Energy for replicate 27 = -29.4607 Energy for replicate 28 = -29.4607 Energy for replicate 29 = -29.4607 Energy for replicate 30 = -29.4626 Total Energy of replicates = -929.6078 NEB RMS = 0.000000 NSTEP = 28 TIME(PS) = 0.01400 TEMP(K) = 0.77 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -929.3871 BOND = 20.5088 ANGLE = 55.3238 DIHED = 270.2302 1-4 NB = 88.1905 1-4 EEL = 1325.2914 VDWAALS = -49.2126 EELEC = -2086.9424 EGB = -552.7767 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7618 Energy for replicate 3 = -32.7618 Energy for replicate 4 = -32.7618 Energy for replicate 5 = -32.7618 Energy for replicate 6 = -32.7618 Energy for replicate 7 = -32.7618 Energy for replicate 8 = -32.7618 Energy for replicate 9 = -32.7618 Energy for replicate 10 = -32.7618 Energy for replicate 11 = -32.7618 Energy for replicate 12 = -32.7618 Energy for replicate 13 = -32.7618 Energy for replicate 14 = -32.7611 Energy for replicate 15 = -29.0371 Energy for replicate 16 = -29.2476 Energy for replicate 17 = -29.4594 Energy for replicate 18 = -29.4594 Energy for replicate 19 = -29.4594 Energy for replicate 20 = -29.4594 Energy for replicate 21 = -29.4594 Energy for replicate 22 = -29.4594 Energy for replicate 23 = -29.4594 Energy for replicate 24 = -29.4594 Energy for replicate 25 = -29.4594 Energy for replicate 26 = -29.4594 Energy for replicate 27 = -29.4594 Energy for replicate 28 = -29.4594 Energy for replicate 29 = -29.4594 Energy for replicate 30 = -29.4626 Total Energy of replicates = -929.3871 NEB RMS = 0.000000 NSTEP = 29 TIME(PS) = 0.01450 TEMP(K) = 0.74 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -929.1536 BOND = 20.6791 ANGLE = 55.3955 DIHED = 270.2526 1-4 NB = 88.1958 1-4 EEL = 1325.3019 VDWAALS = -49.2202 EELEC = -2087.0118 EGB = -552.7465 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7617 Energy for replicate 3 = -32.7617 Energy for replicate 4 = -32.7617 Energy for replicate 5 = -32.7617 Energy for replicate 6 = -32.7617 Energy for replicate 7 = -32.7617 Energy for replicate 8 = -32.7617 Energy for replicate 9 = -32.7617 Energy for replicate 10 = -32.7617 Energy for replicate 11 = -32.7617 Energy for replicate 12 = -32.7617 Energy for replicate 13 = -32.7618 Energy for replicate 14 = -32.7613 Energy for replicate 15 = -28.9473 Energy for replicate 16 = -29.1039 Energy for replicate 17 = -29.4594 Energy for replicate 18 = -29.4595 Energy for replicate 19 = -29.4595 Energy for replicate 20 = -29.4595 Energy for replicate 21 = -29.4595 Energy for replicate 22 = -29.4595 Energy for replicate 23 = -29.4595 Energy for replicate 24 = -29.4595 Energy for replicate 25 = -29.4595 Energy for replicate 26 = -29.4595 Energy for replicate 27 = -29.4595 Energy for replicate 28 = -29.4595 Energy for replicate 29 = -29.4595 Energy for replicate 30 = -29.4626 Total Energy of replicates = -929.1536 NEB RMS = 0.000000 NSTEP = 30 TIME(PS) = 0.01500 TEMP(K) = 0.76 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -928.8722 BOND = 20.9446 ANGLE = 55.4888 DIHED = 270.2679 1-4 NB = 88.1917 1-4 EEL = 1325.1600 VDWAALS = -49.2387 EELEC = -2087.0244 EGB = -552.6620 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7620 Energy for replicate 3 = -32.7620 Energy for replicate 4 = -32.7620 Energy for replicate 5 = -32.7620 Energy for replicate 6 = -32.7620 Energy for replicate 7 = -32.7620 Energy for replicate 8 = -32.7620 Energy for replicate 9 = -32.7620 Energy for replicate 10 = -32.7620 Energy for replicate 11 = -32.7620 Energy for replicate 12 = -32.7620 Energy for replicate 13 = -32.7620 Energy for replicate 14 = -32.7611 Energy for replicate 15 = -28.8250 Energy for replicate 16 = -28.9405 Energy for replicate 17 = -29.4595 Energy for replicate 18 = -29.4596 Energy for replicate 19 = -29.4596 Energy for replicate 20 = -29.4596 Energy for replicate 21 = -29.4596 Energy for replicate 22 = -29.4596 Energy for replicate 23 = -29.4596 Energy for replicate 24 = -29.4596 Energy for replicate 25 = -29.4596 Energy for replicate 26 = -29.4596 Energy for replicate 27 = -29.4596 Energy for replicate 28 = -29.4596 Energy for replicate 29 = -29.4596 Energy for replicate 30 = -29.4626 Total Energy of replicates = -928.8722 NEB RMS = 0.000000 NSTEP = 31 TIME(PS) = 0.01550 TEMP(K) = 0.80 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -928.5718 BOND = 21.2077 ANGLE = 55.6241 DIHED = 270.2992 1-4 NB = 88.1855 1-4 EEL = 1324.9575 VDWAALS = -49.2667 EELEC = -2086.9644 EGB = -552.6147 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7618 Energy for replicate 3 = -32.7618 Energy for replicate 4 = -32.7618 Energy for replicate 5 = -32.7618 Energy for replicate 6 = -32.7618 Energy for replicate 7 = -32.7618 Energy for replicate 8 = -32.7618 Energy for replicate 9 = -32.7618 Energy for replicate 10 = -32.7618 Energy for replicate 11 = -32.7618 Energy for replicate 12 = -32.7618 Energy for replicate 13 = -32.7618 Energy for replicate 14 = -32.7607 Energy for replicate 15 = -28.7172 Energy for replicate 16 = -28.7557 Energy for replicate 17 = -29.4590 Energy for replicate 18 = -29.4592 Energy for replicate 19 = -29.4592 Energy for replicate 20 = -29.4592 Energy for replicate 21 = -29.4592 Energy for replicate 22 = -29.4592 Energy for replicate 23 = -29.4592 Energy for replicate 24 = -29.4592 Energy for replicate 25 = -29.4592 Energy for replicate 26 = -29.4592 Energy for replicate 27 = -29.4592 Energy for replicate 28 = -29.4592 Energy for replicate 29 = -29.4592 Energy for replicate 30 = -29.4626 Total Energy of replicates = -928.5718 NEB RMS = 0.000000 NSTEP = 32 TIME(PS) = 0.01600 TEMP(K) = 0.83 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -928.2539 BOND = 21.4736 ANGLE = 55.7066 DIHED = 270.3213 1-4 NB = 88.1821 1-4 EEL = 1324.7906 VDWAALS = -49.2772 EELEC = -2086.9241 EGB = -552.5269 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7608 Energy for replicate 3 = -32.7608 Energy for replicate 4 = -32.7608 Energy for replicate 5 = -32.7608 Energy for replicate 6 = -32.7608 Energy for replicate 7 = -32.7608 Energy for replicate 8 = -32.7608 Energy for replicate 9 = -32.7608 Energy for replicate 10 = -32.7608 Energy for replicate 11 = -32.7608 Energy for replicate 12 = -32.7608 Energy for replicate 13 = -32.7608 Energy for replicate 14 = -32.7595 Energy for replicate 15 = -28.6090 Energy for replicate 16 = -28.5703 Energy for replicate 17 = -29.4581 Energy for replicate 18 = -29.4584 Energy for replicate 19 = -29.4584 Energy for replicate 20 = -29.4584 Energy for replicate 21 = -29.4584 Energy for replicate 22 = -29.4584 Energy for replicate 23 = -29.4584 Energy for replicate 24 = -29.4584 Energy for replicate 25 = -29.4584 Energy for replicate 26 = -29.4584 Energy for replicate 27 = -29.4584 Energy for replicate 28 = -29.4584 Energy for replicate 29 = -29.4584 Energy for replicate 30 = -29.4626 Total Energy of replicates = -928.2539 NEB RMS = 0.000000 NSTEP = 33 TIME(PS) = 0.01650 TEMP(K) = 0.88 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -927.9563 BOND = 21.6709 ANGLE = 55.8551 DIHED = 270.3360 1-4 NB = 88.1462 1-4 EEL = 1324.6039 VDWAALS = -49.2873 EELEC = -2086.8119 EGB = -552.4692 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 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 = -32.7589 Energy for replicate 15 = -28.5156 Energy for replicate 16 = -28.3792 Energy for replicate 17 = -29.4576 Energy for replicate 18 = -29.4580 Energy for replicate 19 = -29.4580 Energy for replicate 20 = -29.4580 Energy for replicate 21 = -29.4580 Energy for replicate 22 = -29.4580 Energy for replicate 23 = -29.4580 Energy for replicate 24 = -29.4580 Energy for replicate 25 = -29.4580 Energy for replicate 26 = -29.4580 Energy for replicate 27 = -29.4580 Energy for replicate 28 = -29.4580 Energy for replicate 29 = -29.4580 Energy for replicate 30 = -29.4626 Total Energy of replicates = -927.9563 NEB RMS = 0.000000 NSTEP = 34 TIME(PS) = 0.01700 TEMP(K) = 0.83 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -927.6700 BOND = 21.8100 ANGLE = 55.9402 DIHED = 270.3553 1-4 NB = 88.1244 1-4 EEL = 1324.5578 VDWAALS = -49.2882 EELEC = -2086.7710 EGB = -552.3985 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7603 Energy for replicate 3 = -32.7603 Energy for replicate 4 = -32.7603 Energy for replicate 5 = -32.7603 Energy for replicate 6 = -32.7603 Energy for replicate 7 = -32.7603 Energy for replicate 8 = -32.7603 Energy for replicate 9 = -32.7603 Energy for replicate 10 = -32.7603 Energy for replicate 11 = -32.7603 Energy for replicate 12 = -32.7603 Energy for replicate 13 = -32.7603 Energy for replicate 14 = -32.7588 Energy for replicate 15 = -28.4165 Energy for replicate 16 = -28.1968 Energy for replicate 17 = -29.4571 Energy for replicate 18 = -29.4575 Energy for replicate 19 = -29.4575 Energy for replicate 20 = -29.4575 Energy for replicate 21 = -29.4575 Energy for replicate 22 = -29.4575 Energy for replicate 23 = -29.4575 Energy for replicate 24 = -29.4575 Energy for replicate 25 = -29.4575 Energy for replicate 26 = -29.4575 Energy for replicate 27 = -29.4575 Energy for replicate 28 = -29.4575 Energy for replicate 29 = -29.4575 Energy for replicate 30 = -29.4626 Total Energy of replicates = -927.6700 NEB RMS = 0.000000 NSTEP = 35 TIME(PS) = 0.01750 TEMP(K) = 0.87 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -927.3804 BOND = 22.0194 ANGLE = 55.9156 DIHED = 270.3662 1-4 NB = 88.1447 1-4 EEL = 1324.5437 VDWAALS = -49.2737 EELEC = -2086.7507 EGB = -552.3455 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7604 Energy for replicate 3 = -32.7604 Energy for replicate 4 = -32.7604 Energy for replicate 5 = -32.7604 Energy for replicate 6 = -32.7604 Energy for replicate 7 = -32.7604 Energy for replicate 8 = -32.7604 Energy for replicate 9 = -32.7604 Energy for replicate 10 = -32.7604 Energy for replicate 11 = -32.7604 Energy for replicate 12 = -32.7604 Energy for replicate 13 = -32.7604 Energy for replicate 14 = -32.7585 Energy for replicate 15 = -28.3042 Energy for replicate 16 = -28.0171 Energy for replicate 17 = -29.4571 Energy for replicate 18 = -29.4576 Energy for replicate 19 = -29.4576 Energy for replicate 20 = -29.4576 Energy for replicate 21 = -29.4576 Energy for replicate 22 = -29.4576 Energy for replicate 23 = -29.4576 Energy for replicate 24 = -29.4576 Energy for replicate 25 = -29.4576 Energy for replicate 26 = -29.4576 Energy for replicate 27 = -29.4576 Energy for replicate 28 = -29.4576 Energy for replicate 29 = -29.4576 Energy for replicate 30 = -29.4626 Total Energy of replicates = -927.3804 NEB RMS = 0.000000 NSTEP = 36 TIME(PS) = 0.01800 TEMP(K) = 0.90 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -927.1158 BOND = 22.1871 ANGLE = 55.9896 DIHED = 270.3695 1-4 NB = 88.1360 1-4 EEL = 1324.4876 VDWAALS = -49.2588 EELEC = -2086.7335 EGB = -552.2934 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7604 Energy for replicate 3 = -32.7604 Energy for replicate 4 = -32.7604 Energy for replicate 5 = -32.7604 Energy for replicate 6 = -32.7604 Energy for replicate 7 = -32.7604 Energy for replicate 8 = -32.7604 Energy for replicate 9 = -32.7604 Energy for replicate 10 = -32.7604 Energy for replicate 11 = -32.7604 Energy for replicate 12 = -32.7604 Energy for replicate 13 = -32.7604 Energy for replicate 14 = -32.7582 Energy for replicate 15 = -28.2027 Energy for replicate 16 = -27.8518 Energy for replicate 17 = -29.4572 Energy for replicate 18 = -29.4578 Energy for replicate 19 = -29.4578 Energy for replicate 20 = -29.4578 Energy for replicate 21 = -29.4578 Energy for replicate 22 = -29.4578 Energy for replicate 23 = -29.4578 Energy for replicate 24 = -29.4578 Energy for replicate 25 = -29.4578 Energy for replicate 26 = -29.4578 Energy for replicate 27 = -29.4578 Energy for replicate 28 = -29.4578 Energy for replicate 29 = -29.4578 Energy for replicate 30 = -29.4626 Total Energy of replicates = -927.1158 NEB RMS = 0.000000 NSTEP = 37 TIME(PS) = 0.01850 TEMP(K) = 0.86 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -926.8341 BOND = 22.3886 ANGLE = 56.1033 DIHED = 270.3938 1-4 NB = 88.1047 1-4 EEL = 1324.4093 VDWAALS = -49.2493 EELEC = -2086.7299 EGB = -552.2545 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7589 Energy for replicate 3 = -32.7589 Energy for replicate 4 = -32.7589 Energy for replicate 5 = -32.7589 Energy for replicate 6 = -32.7589 Energy for replicate 7 = -32.7589 Energy for replicate 8 = -32.7589 Energy for replicate 9 = -32.7589 Energy for replicate 10 = -32.7589 Energy for replicate 11 = -32.7589 Energy for replicate 12 = -32.7589 Energy for replicate 13 = -32.7589 Energy for replicate 14 = -32.7563 Energy for replicate 15 = -28.0985 Energy for replicate 16 = -27.7113 Energy for replicate 17 = -29.4561 Energy for replicate 18 = -29.4565 Energy for replicate 19 = -29.4565 Energy for replicate 20 = -29.4565 Energy for replicate 21 = -29.4565 Energy for replicate 22 = -29.4565 Energy for replicate 23 = -29.4565 Energy for replicate 24 = -29.4565 Energy for replicate 25 = -29.4565 Energy for replicate 26 = -29.4565 Energy for replicate 27 = -29.4565 Energy for replicate 28 = -29.4565 Energy for replicate 29 = -29.4565 Energy for replicate 30 = -29.4626 Total Energy of replicates = -926.8341 NEB RMS = 0.000000 NSTEP = 38 TIME(PS) = 0.01900 TEMP(K) = 0.86 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -926.5819 BOND = 22.6028 ANGLE = 56.1881 DIHED = 270.4145 1-4 NB = 88.0809 1-4 EEL = 1324.3169 VDWAALS = -49.2503 EELEC = -2086.7208 EGB = -552.2141 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7586 Energy for replicate 3 = -32.7586 Energy for replicate 4 = -32.7586 Energy for replicate 5 = -32.7586 Energy for replicate 6 = -32.7586 Energy for replicate 7 = -32.7586 Energy for replicate 8 = -32.7586 Energy for replicate 9 = -32.7586 Energy for replicate 10 = -32.7586 Energy for replicate 11 = -32.7586 Energy for replicate 12 = -32.7586 Energy for replicate 13 = -32.7586 Energy for replicate 14 = -32.7557 Energy for replicate 15 = -27.9924 Energy for replicate 16 = -27.5750 Energy for replicate 17 = -29.4559 Energy for replicate 18 = -29.4560 Energy for replicate 19 = -29.4560 Energy for replicate 20 = -29.4560 Energy for replicate 21 = -29.4560 Energy for replicate 22 = -29.4560 Energy for replicate 23 = -29.4560 Energy for replicate 24 = -29.4560 Energy for replicate 25 = -29.4560 Energy for replicate 26 = -29.4560 Energy for replicate 27 = -29.4560 Energy for replicate 28 = -29.4560 Energy for replicate 29 = -29.4560 Energy for replicate 30 = -29.4626 Total Energy of replicates = -926.5819 NEB RMS = 0.000000 NSTEP = 39 TIME(PS) = 0.01950 TEMP(K) = 0.85 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -926.3258 BOND = 22.7519 ANGLE = 56.3758 DIHED = 270.4424 1-4 NB = 88.0606 1-4 EEL = 1324.1883 VDWAALS = -49.2714 EELEC = -2086.6990 EGB = -552.1745 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7589 Energy for replicate 3 = -32.7589 Energy for replicate 4 = -32.7589 Energy for replicate 5 = -32.7589 Energy for replicate 6 = -32.7589 Energy for replicate 7 = -32.7589 Energy for replicate 8 = -32.7589 Energy for replicate 9 = -32.7589 Energy for replicate 10 = -32.7589 Energy for replicate 11 = -32.7589 Energy for replicate 12 = -32.7589 Energy for replicate 13 = -32.7588 Energy for replicate 14 = -32.7554 Energy for replicate 15 = -27.8748 Energy for replicate 16 = -27.4413 Energy for replicate 17 = -29.4554 Energy for replicate 18 = -29.4555 Energy for replicate 19 = -29.4555 Energy for replicate 20 = -29.4555 Energy for replicate 21 = -29.4555 Energy for replicate 22 = -29.4555 Energy for replicate 23 = -29.4555 Energy for replicate 24 = -29.4555 Energy for replicate 25 = -29.4555 Energy for replicate 26 = -29.4555 Energy for replicate 27 = -29.4555 Energy for replicate 28 = -29.4555 Energy for replicate 29 = -29.4555 Energy for replicate 30 = -29.4626 Total Energy of replicates = -926.3258 NEB RMS = 0.000000 NSTEP = 40 TIME(PS) = 0.02000 TEMP(K) = 0.83 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -926.0729 BOND = 22.8717 ANGLE = 56.5353 DIHED = 270.4934 1-4 NB = 88.0765 1-4 EEL = 1324.1367 VDWAALS = -49.2892 EELEC = -2086.7017 EGB = -552.1955 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7590 Energy for replicate 3 = -32.7590 Energy for replicate 4 = -32.7590 Energy for replicate 5 = -32.7590 Energy for replicate 6 = -32.7590 Energy for replicate 7 = -32.7590 Energy for replicate 8 = -32.7590 Energy for replicate 9 = -32.7590 Energy for replicate 10 = -32.7590 Energy for replicate 11 = -32.7590 Energy for replicate 12 = -32.7590 Energy for replicate 13 = -32.7590 Energy for replicate 14 = -32.7545 Energy for replicate 15 = -27.7388 Energy for replicate 16 = -27.3258 Energy for replicate 17 = -29.4554 Energy for replicate 18 = -29.4553 Energy for replicate 19 = -29.4553 Energy for replicate 20 = -29.4553 Energy for replicate 21 = -29.4553 Energy for replicate 22 = -29.4553 Energy for replicate 23 = -29.4553 Energy for replicate 24 = -29.4553 Energy for replicate 25 = -29.4553 Energy for replicate 26 = -29.4553 Energy for replicate 27 = -29.4553 Energy for replicate 28 = -29.4553 Energy for replicate 29 = -29.4553 Energy for replicate 30 = -29.4626 Total Energy of replicates = -926.0729 NEB RMS = 0.000000 NSTEP = 41 TIME(PS) = 0.02050 TEMP(K) = 0.91 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -925.8456 BOND = 22.9397 ANGLE = 56.6786 DIHED = 270.5615 1-4 NB = 88.1124 1-4 EEL = 1324.0325 VDWAALS = -49.3026 EELEC = -2086.6994 EGB = -552.1682 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7597 Energy for replicate 3 = -32.7597 Energy for replicate 4 = -32.7597 Energy for replicate 5 = -32.7597 Energy for replicate 6 = -32.7597 Energy for replicate 7 = -32.7597 Energy for replicate 8 = -32.7597 Energy for replicate 9 = -32.7597 Energy for replicate 10 = -32.7597 Energy for replicate 11 = -32.7597 Energy for replicate 12 = -32.7597 Energy for replicate 13 = -32.7596 Energy for replicate 14 = -32.7545 Energy for replicate 15 = -27.6276 Energy for replicate 16 = -27.2073 Energy for replicate 17 = -29.4550 Energy for replicate 18 = -29.4549 Energy for replicate 19 = -29.4548 Energy for replicate 20 = -29.4548 Energy for replicate 21 = -29.4548 Energy for replicate 22 = -29.4548 Energy for replicate 23 = -29.4548 Energy for replicate 24 = -29.4548 Energy for replicate 25 = -29.4548 Energy for replicate 26 = -29.4548 Energy for replicate 27 = -29.4548 Energy for replicate 28 = -29.4548 Energy for replicate 29 = -29.4548 Energy for replicate 30 = -29.4626 Total Energy of replicates = -925.8456 NEB RMS = 0.000000 NSTEP = 42 TIME(PS) = 0.02100 TEMP(K) = 0.89 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -925.6235 BOND = 23.0019 ANGLE = 56.9175 DIHED = 270.6106 1-4 NB = 88.1451 1-4 EEL = 1323.8423 VDWAALS = -49.3197 EELEC = -2086.6733 EGB = -552.1478 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7603 Energy for replicate 3 = -32.7603 Energy for replicate 4 = -32.7603 Energy for replicate 5 = -32.7603 Energy for replicate 6 = -32.7603 Energy for replicate 7 = -32.7603 Energy for replicate 8 = -32.7603 Energy for replicate 9 = -32.7603 Energy for replicate 10 = -32.7603 Energy for replicate 11 = -32.7603 Energy for replicate 12 = -32.7603 Energy for replicate 13 = -32.7602 Energy for replicate 14 = -32.7551 Energy for replicate 15 = -27.5525 Energy for replicate 16 = -27.0578 Energy for replicate 17 = -29.4541 Energy for replicate 18 = -29.4545 Energy for replicate 19 = -29.4545 Energy for replicate 20 = -29.4545 Energy for replicate 21 = -29.4545 Energy for replicate 22 = -29.4545 Energy for replicate 23 = -29.4545 Energy for replicate 24 = -29.4545 Energy for replicate 25 = -29.4545 Energy for replicate 26 = -29.4545 Energy for replicate 27 = -29.4545 Energy for replicate 28 = -29.4545 Energy for replicate 29 = -29.4545 Energy for replicate 30 = -29.4626 Total Energy of replicates = -925.6235 NEB RMS = 0.000000 NSTEP = 43 TIME(PS) = 0.02150 TEMP(K) = 0.82 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -925.3984 BOND = 23.0727 ANGLE = 57.0830 DIHED = 270.6576 1-4 NB = 88.1741 1-4 EEL = 1323.7932 VDWAALS = -49.3228 EELEC = -2086.7277 EGB = -552.1286 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7605 Energy for replicate 3 = -32.7605 Energy for replicate 4 = -32.7605 Energy for replicate 5 = -32.7605 Energy for replicate 6 = -32.7605 Energy for replicate 7 = -32.7605 Energy for replicate 8 = -32.7605 Energy for replicate 9 = -32.7605 Energy for replicate 10 = -32.7605 Energy for replicate 11 = -32.7605 Energy for replicate 12 = -32.7605 Energy for replicate 13 = -32.7604 Energy for replicate 14 = -32.7549 Energy for replicate 15 = -27.4559 Energy for replicate 16 = -26.9298 Energy for replicate 17 = -29.4536 Energy for replicate 18 = -29.4543 Energy for replicate 19 = -29.4543 Energy for replicate 20 = -29.4543 Energy for replicate 21 = -29.4543 Energy for replicate 22 = -29.4543 Energy for replicate 23 = -29.4543 Energy for replicate 24 = -29.4543 Energy for replicate 25 = -29.4543 Energy for replicate 26 = -29.4543 Energy for replicate 27 = -29.4543 Energy for replicate 28 = -29.4543 Energy for replicate 29 = -29.4543 Energy for replicate 30 = -29.4626 Total Energy of replicates = -925.3984 NEB RMS = 0.000000 NSTEP = 44 TIME(PS) = 0.02200 TEMP(K) = 0.82 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -925.1814 BOND = 23.2423 ANGLE = 57.0541 DIHED = 270.7053 1-4 NB = 88.2130 1-4 EEL = 1323.8475 VDWAALS = -49.3224 EELEC = -2086.8715 EGB = -552.0497 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7605 Energy for replicate 3 = -32.7605 Energy for replicate 4 = -32.7605 Energy for replicate 5 = -32.7605 Energy for replicate 6 = -32.7605 Energy for replicate 7 = -32.7605 Energy for replicate 8 = -32.7605 Energy for replicate 9 = -32.7605 Energy for replicate 10 = -32.7605 Energy for replicate 11 = -32.7605 Energy for replicate 12 = -32.7605 Energy for replicate 13 = -32.7604 Energy for replicate 14 = -32.7545 Energy for replicate 15 = -27.3507 Energy for replicate 16 = -26.8111 Energy for replicate 17 = -29.4539 Energy for replicate 18 = -29.4548 Energy for replicate 19 = -29.4548 Energy for replicate 20 = -29.4548 Energy for replicate 21 = -29.4548 Energy for replicate 22 = -29.4548 Energy for replicate 23 = -29.4548 Energy for replicate 24 = -29.4548 Energy for replicate 25 = -29.4548 Energy for replicate 26 = -29.4548 Energy for replicate 27 = -29.4548 Energy for replicate 28 = -29.4548 Energy for replicate 29 = -29.4548 Energy for replicate 30 = -29.4626 Total Energy of replicates = -925.1814 NEB RMS = 0.000000 NSTEP = 45 TIME(PS) = 0.02250 TEMP(K) = 0.86 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -924.9589 BOND = 23.4713 ANGLE = 57.0277 DIHED = 270.7624 1-4 NB = 88.2404 1-4 EEL = 1323.7666 VDWAALS = -49.3256 EELEC = -2086.8948 EGB = -552.0069 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7603 Energy for replicate 3 = -32.7603 Energy for replicate 4 = -32.7603 Energy for replicate 5 = -32.7603 Energy for replicate 6 = -32.7603 Energy for replicate 7 = -32.7603 Energy for replicate 8 = -32.7603 Energy for replicate 9 = -32.7603 Energy for replicate 10 = -32.7603 Energy for replicate 11 = -32.7603 Energy for replicate 12 = -32.7603 Energy for replicate 13 = -32.7602 Energy for replicate 14 = -32.7538 Energy for replicate 15 = -27.2470 Energy for replicate 16 = -26.6908 Energy for replicate 17 = -29.4541 Energy for replicate 18 = -29.4552 Energy for replicate 19 = -29.4552 Energy for replicate 20 = -29.4552 Energy for replicate 21 = -29.4552 Energy for replicate 22 = -29.4552 Energy for replicate 23 = -29.4552 Energy for replicate 24 = -29.4552 Energy for replicate 25 = -29.4552 Energy for replicate 26 = -29.4552 Energy for replicate 27 = -29.4552 Energy for replicate 28 = -29.4552 Energy for replicate 29 = -29.4552 Energy for replicate 30 = -29.4626 Total Energy of replicates = -924.9589 NEB RMS = 0.000000 NSTEP = 46 TIME(PS) = 0.02300 TEMP(K) = 0.89 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -924.7115 BOND = 23.6356 ANGLE = 57.0637 DIHED = 270.7930 1-4 NB = 88.2971 1-4 EEL = 1323.6277 VDWAALS = -49.3213 EELEC = -2086.8675 EGB = -551.9399 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7594 Energy for replicate 3 = -32.7594 Energy for replicate 4 = -32.7594 Energy for replicate 5 = -32.7594 Energy for replicate 6 = -32.7594 Energy for replicate 7 = -32.7594 Energy for replicate 8 = -32.7594 Energy for replicate 9 = -32.7594 Energy for replicate 10 = -32.7594 Energy for replicate 11 = -32.7594 Energy for replicate 12 = -32.7594 Energy for replicate 13 = -32.7593 Energy for replicate 14 = -32.7523 Energy for replicate 15 = -27.1428 Energy for replicate 16 = -26.5706 Energy for replicate 17 = -29.4530 Energy for replicate 18 = -29.4544 Energy for replicate 19 = -29.4544 Energy for replicate 20 = -29.4544 Energy for replicate 21 = -29.4544 Energy for replicate 22 = -29.4544 Energy for replicate 23 = -29.4544 Energy for replicate 24 = -29.4544 Energy for replicate 25 = -29.4544 Energy for replicate 26 = -29.4544 Energy for replicate 27 = -29.4544 Energy for replicate 28 = -29.4544 Energy for replicate 29 = -29.4544 Energy for replicate 30 = -29.4626 Total Energy of replicates = -924.7115 NEB RMS = 0.000000 NSTEP = 47 TIME(PS) = 0.02350 TEMP(K) = 0.90 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -924.4681 BOND = 23.7902 ANGLE = 57.1432 DIHED = 270.8216 1-4 NB = 88.3091 1-4 EEL = 1323.4798 VDWAALS = -49.3259 EELEC = -2086.8205 EGB = -551.8657 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7582 Energy for replicate 3 = -32.7582 Energy for replicate 4 = -32.7582 Energy for replicate 5 = -32.7582 Energy for replicate 6 = -32.7582 Energy for replicate 7 = -32.7582 Energy for replicate 8 = -32.7582 Energy for replicate 9 = -32.7582 Energy for replicate 10 = -32.7582 Energy for replicate 11 = -32.7582 Energy for replicate 12 = -32.7582 Energy for replicate 13 = -32.7580 Energy for replicate 14 = -32.7502 Energy for replicate 15 = -27.0335 Energy for replicate 16 = -26.4614 Energy for replicate 17 = -29.4522 Energy for replicate 18 = -29.4538 Energy for replicate 19 = -29.4538 Energy for replicate 20 = -29.4538 Energy for replicate 21 = -29.4538 Energy for replicate 22 = -29.4538 Energy for replicate 23 = -29.4538 Energy for replicate 24 = -29.4538 Energy for replicate 25 = -29.4538 Energy for replicate 26 = -29.4538 Energy for replicate 27 = -29.4538 Energy for replicate 28 = -29.4538 Energy for replicate 29 = -29.4538 Energy for replicate 30 = -29.4626 Total Energy of replicates = -924.4681 NEB RMS = 0.000000 NSTEP = 48 TIME(PS) = 0.02400 TEMP(K) = 0.88 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -924.2332 BOND = 23.9029 ANGLE = 57.2596 DIHED = 270.8607 1-4 NB = 88.2920 1-4 EEL = 1323.4511 VDWAALS = -49.3226 EELEC = -2086.8177 EGB = -551.8592 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7575 Energy for replicate 3 = -32.7575 Energy for replicate 4 = -32.7575 Energy for replicate 5 = -32.7575 Energy for replicate 6 = -32.7575 Energy for replicate 7 = -32.7575 Energy for replicate 8 = -32.7575 Energy for replicate 9 = -32.7575 Energy for replicate 10 = -32.7575 Energy for replicate 11 = -32.7575 Energy for replicate 12 = -32.7575 Energy for replicate 13 = -32.7573 Energy for replicate 14 = -32.7485 Energy for replicate 15 = -26.9155 Energy for replicate 16 = -26.3660 Energy for replicate 17 = -29.4514 Energy for replicate 18 = -29.4529 Energy for replicate 19 = -29.4529 Energy for replicate 20 = -29.4529 Energy for replicate 21 = -29.4529 Energy for replicate 22 = -29.4529 Energy for replicate 23 = -29.4529 Energy for replicate 24 = -29.4529 Energy for replicate 25 = -29.4529 Energy for replicate 26 = -29.4529 Energy for replicate 27 = -29.4529 Energy for replicate 28 = -29.4529 Energy for replicate 29 = -29.4529 Energy for replicate 30 = -29.4626 Total Energy of replicates = -924.2332 NEB RMS = 0.000000 NSTEP = 49 TIME(PS) = 0.02450 TEMP(K) = 0.90 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -924.0341 BOND = 23.9326 ANGLE = 57.4131 DIHED = 270.8920 1-4 NB = 88.2553 1-4 EEL = 1323.4830 VDWAALS = -49.3223 EELEC = -2086.8562 EGB = -551.8316 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7580 Energy for replicate 3 = -32.7580 Energy for replicate 4 = -32.7580 Energy for replicate 5 = -32.7580 Energy for replicate 6 = -32.7580 Energy for replicate 7 = -32.7580 Energy for replicate 8 = -32.7580 Energy for replicate 9 = -32.7580 Energy for replicate 10 = -32.7580 Energy for replicate 11 = -32.7580 Energy for replicate 12 = -32.7580 Energy for replicate 13 = -32.7577 Energy for replicate 14 = -32.7479 Energy for replicate 15 = -26.7909 Energy for replicate 16 = -26.2834 Energy for replicate 17 = -29.4519 Energy for replicate 18 = -29.4531 Energy for replicate 19 = -29.4531 Energy for replicate 20 = -29.4531 Energy for replicate 21 = -29.4531 Energy for replicate 22 = -29.4531 Energy for replicate 23 = -29.4531 Energy for replicate 24 = -29.4531 Energy for replicate 25 = -29.4531 Energy for replicate 26 = -29.4531 Energy for replicate 27 = -29.4531 Energy for replicate 28 = -29.4531 Energy for replicate 29 = -29.4531 Energy for replicate 30 = -29.4626 Total Energy of replicates = -924.0341 NEB RMS = 0.000000 NSTEP = 50 TIME(PS) = 0.02500 TEMP(K) = 0.97 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = -923.8469 BOND = 23.8927 ANGLE = 57.5721 DIHED = 270.9344 1-4 NB = 88.2706 1-4 EEL = 1323.4884 VDWAALS = -49.3114 EELEC = -2086.8697 EGB = -551.8240 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -32.7646 Energy for replicate 2 = -32.7582 Energy for replicate 3 = -32.7582 Energy for replicate 4 = -32.7582 Energy for replicate 5 = -32.7582 Energy for replicate 6 = -32.7582 Energy for replicate 7 = -32.7582 Energy for replicate 8 = -32.7582 Energy for replicate 9 = -32.7582 Energy for replicate 10 = -32.7582 Energy for replicate 11 = -32.7582 Energy for replicate 12 = -32.7582 Energy for replicate 13 = -32.7580 Energy for replicate 14 = -32.7476 Energy for replicate 15 = -26.6800 Energy for replicate 16 = -26.1991 Energy for replicate 17 = -29.4524 Energy for replicate 18 = -29.4535 Energy for replicate 19 = -29.4535 Energy for replicate 20 = -29.4535 Energy for replicate 21 = -29.4535 Energy for replicate 22 = -29.4535 Energy for replicate 23 = -29.4535 Energy for replicate 24 = -29.4535 Energy for replicate 25 = -29.4535 Energy for replicate 26 = -29.4535 Energy for replicate 27 = -29.4535 Energy for replicate 28 = -29.4535 Energy for replicate 29 = -29.4535 Energy for replicate 30 = -29.4626 Total Energy of replicates = -923.8469 NEB RMS = 0.000000