******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* normal modes for N-methyl acetamide ntrun maxcyc ibelly drms 1 1 0 0.10E-03 rcut scnb scee dielc idiel 95.00000 8.00000 2.00000 1.00000 0 nsave dfpred bdwnhl smx emx alpha ndiag 20 0.10000 1.10000 0.08000 0.30000 0.80000 2 ipol = 0 i3bod = 0 idecomp = 0 nvect = 36 | INFO: Old style PARM file read PARM file has the title: Alanine dipeptide with united atom force field Total memory required : 2769 real words Total memory required : 4597 integer words Total memory required : 44 4-character words Maximum nonbond pairs 65 Duplicated 2 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Alanine dipeptide with united atom force field Number of non-bonded pairs = 24 Number of H-bonded pairs = 2 ***************** ***************** ***************** step = 0 F = -0.132945E+02 GRDMAX = 0.927477E-04 GNORM = 0.348423E-04 E-NONB E-ELE E-HBOND E-BOND -0.94984E+00 -0.23550E+02 -0.48166E+00 0.27028E-01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.74137E+00 0.94371E-01 0.86708E+00 0.99568E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 | lwork = 324; best value would be 1224. | Time for diagonalization: 0.00 ******************* - Thermochemistry - ******************* temperature 298.150 kelvin pressure 1.00000 atm molecular mass (principal isotopes) 144.16600 amu principal moments of inertia (nuclei only) in amu-A**2: 155.27 730.37 822.51 rotational symmetry number 1. Warning-- assumption of classical behavior for rotation may cause significant error rotational temperatures (kelvin) 0.15622 0.03321 0.02949 zero point vibrational energy 164473.9 (joules/mol) 39.28447 (kcal/mol) 0.0626436 (hartree/particle) Warning-- 13 vibrations have low frequencies and may represent hindered internal rotations. The contributions printed below assume that these really are vibrations. freq. E Cv S cm**-1 kcal/mol cal/mol-kelvin cal/mol-kelvin -------------------------------------------------------------------------------- Total 45.379 32.658 99.218 translational 0.888 2.979 40.781 rotational 0.888 2.979 29.811 vibrational 43.603 26.700 28.627 1 0.000 2 0.000 3 0.000 4 0.000 5 0.000 6 0.029 7 34.508 0.593 1.981 5.547 8 69.310 0.598 1.967 4.169 9 94.866 0.602 1.952 3.553 10 139.647 0.614 1.912 2.805 11 166.744 0.624 1.882 2.469 12 223.617 0.649 1.804 1.927 13 267.040 0.672 1.732 1.613 14 326.696 0.710 1.621 1.274 15 353.905 0.730 1.566 1.147 16 418.989 0.782 1.427 0.894 17 538.176 0.893 1.164 0.568 18 587.207 0.944 1.057 0.471 19 621.884 0.982 0.984 0.413 20 637.912 1.000 0.951 0.388 21 681.209 1.049 0.864 0.328 22 754.965 1.137 0.726 0.247 23 770.986 1.157 0.698 0.232 24 841.465 1.245 0.583 0.176 25 938.295 1.371 0.449 0.119 26 1020.774 1.481 0.354 0.086 27 1057.001 1.530 0.318 0.074 28 1160.933 1.672 0.231 0.048 29 1279.695 1.837 0.158 0.030 30 1332.420 1.911 0.132 0.024 31 1585.580 2.269 0.055 0.008 32 1603.349 2.294 0.052 0.008 33 1673.793 2.394 0.040 0.006 34 1682.168 2.406 0.039 0.005 35 3304.422 4.724 0.000 0.000 36 3310.655 4.733 0.000 0.000 | cpu time = 0.00 seconds