******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* Input for nmode ntrun maxcyc ibelly drms 1 100 0 0.10E-04 rcut scnb scee dielc idiel 99.00000 2.00000 2.00000 1.00000 0 nsave dfpred bdwnhl smx emx alpha ndiag 1 0.01000 0.10000 0.08000 0.30000 0.80000 10 ipol = 0 i3bod = 0 idecomp = 0 nvect = 12 Binary format used for input coords. unformatted eigenvectors will be written out. | New format PARM file being parsed. | Version = 1.000 Date = 12/09/16 Time = 11:33:09 PARM file has the title: default_name Total memory required : 845 real words Total memory required : 4213 integer words Total memory required : 24 4-character words Maximum nonbond pairs 14 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: default_name Number of non-bonded pairs = 0 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.738587E+00 GRDMAX = 0.127204E-12 GNORM = 0.589720E-13 E-NONB E-ELE E-HBOND E-BOND 0.00000E+00 0.00000E+00 0.00000E+00 0.30390E-03 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12895E-02 0.14555E-05 0.00000E+00 0.73699E+00 E-POL E-3BOD 0.00000E+00 0.00000E+00 | lwork = 162; best value would be 468. | Time for diagonalization: 0.00 ******************* - Thermochemistry - ******************* temperature 298.150 kelvin pressure 1.00000 atm molecular mass (principal isotopes) 32.04200 amu principal moments of inertia (nuclei only) in amu-A**2: 3.95 20.07 20.83 rotational symmetry number 1. rotational temperatures (kelvin) 6.14346 1.20839 1.16467 zero point vibrational energy 128221.1 (joules/mol) 30.62553 (kcal/mol) 0.0488359 (hartree/particle) Warning-- 1 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 32.761 9.234 57.060 translational 0.888 2.979 36.301 rotational 0.888 2.979 18.946 vibrational 30.985 3.277 1.814 1 -0.000 2 -0.000 3 0.000 4 0.000 5 0.000 6 0.000 7 294.613 0.689 1.682 1.445 8 916.286 1.342 0.477 0.130 9 1021.878 1.482 0.353 0.085 10 1042.491 1.510 0.332 0.078 11 1298.757 1.864 0.148 0.027 12 1403.397 2.011 0.104 0.018 13 1403.526 2.011 0.104 0.018 14 1496.758 2.143 0.075 0.012 15 2866.071 4.098 0.000 0.000 16 2980.126 4.261 0.000 0.000 17 2981.241 4.262 0.000 0.000 18 3716.421 5.313 0.000 0.000 | cpu time = 0.01 seconds